# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

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

data_SL16
_database_code_depnum_ccdc_archive 'CCDC 2482203'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 29 avril 2021                                            #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H22 Dy2 F36 N8 O14, C15 H7 Dy F18 O8'
_chemical_formula_sum            'C63 H29 Dy3 F54 N8 O22'
_chemical_formula_weight         2763.44
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.636(4)
_cell_length_b                   15.445(2)
_cell_length_c                   27.323(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.797(5)
_cell_angle_gamma                90
_cell_volume                     8998(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4961
_cell_measurement_theta_min      2.3306
_cell_measurement_theta_max      24.2054
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0237519
_diffrn_orient_matrix_UB_21      0.0323998
_diffrn_orient_matrix_UB_31      -0.0242081
_diffrn_orient_matrix_UB_12      0.0413058
_diffrn_orient_matrix_UB_22      0.0455034
_diffrn_orient_matrix_UB_32      0.0203738
_diffrn_orient_matrix_UB_13      0.0180312
_diffrn_orient_matrix_UB_23      -0.0018535
_diffrn_orient_matrix_UB_33      -0.0324170


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5292
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.649
_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  0.527
_exptl_absorpt_correction_T_max  0.728

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        4                                        #
# Total number of frames     :      271                                        #
# Total length of scans      :   271.00 (deg.)                                 #
# Rotation speed             :    50.00 sec./deg.                              #
# Total exposition time      :      3 h  45.8 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   50.0  1.00    35.0    93   93.0  344.0  343.7  138.7  330.7 150.0 #
#  2 Omega   50.0  1.00    35.0    34   34.0  344.0  312.0  108.0   42.5 150.0 #
#  3 Omega   50.0  1.00    35.0    94   94.0  344.0  253.6  126.7   25.1 150.0 #
#  4 Omega   50.0  1.00    35.0    50   50.0  348.0  347.1  303.5  289.2 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0972
_diffrn_reflns_av_r_equivalents  0.0929
_diffrn_reflns_number            10141
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             10141
_reflns_number_gt                6960
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0749P)²+151.6387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10141
_refine_ls_number_parameters     678
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1713
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.207

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.26010(2) 0.63270(3) 0.54031(2) 0.01870(12) Uani 1 1 d . . . . .
O1 O 0.1888(3) 0.5577(4) 0.4791(2) 0.0246(14) Uani 1 1 d . . . . .
O2 O 0.3128(3) 0.5904(4) 0.4743(2) 0.0272(14) Uani 1 1 d . . . . .
O3 O 0.3658(3) 0.6136(4) 0.5753(2) 0.0263(14) Uani 1 1 d . . . . .
O4 O 0.2738(3) 0.4838(4) 0.5506(2) 0.0278(14) Uani 1 1 d . . . . .
O5 O 0.1646(3) 0.6233(4) 0.5682(2) 0.0246(13) Uani 1 1 d . . . . .
O6 O 0.2744(3) 0.5905(4) 0.6302(2) 0.0277(14) Uani 1 1 d . . . . .
O9 O 0.3069(2) 0.7585(3) 0.5076(2) 0.0171(12) Uani 1 1 d . . . . .
N1 N 0.2825(3) 0.7650(4) 0.6013(3) 0.0217(16) Uani 1 1 d . . . . .
N2 N 0.3496(4) 0.8763(5) 0.6409(3) 0.0252(17) Uani 1 1 d . . . . .
N3 N 0.4421(3) 0.8180(5) 0.5946(3) 0.0272(17) Uani 1 1 d . . . . .
N4 N 0.3671(3) 0.7716(4) 0.5279(3) 0.0199(15) Uani 1 1 d . . . . .
C1 C 0.1413(5) 0.4340(6) 0.4392(4) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.1977(4) 0.4953(6) 0.4526(3) 0.0237(19) Uani 1 1 d . . . . .
C3 C 0.2513(5) 0.4738(6) 0.4342(3) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.251926 0.424335 0.413640 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3056(5) 0.5265(6) 0.4463(4) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.3617(5) 0.5035(5) 0.4240(3) 0.044(3) Uani 1 1 d D . . . .
C6 C 0.4608(5) 0.5721(7) 0.6214(5) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.3960(5) 0.5497(6) 0.5932(4) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.3785(5) 0.4619(6) 0.5910(4) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.407884 0.419517 0.605358 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3189(5) 0.4359(6) 0.5681(4) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.3072(6) 0.3390(7) 0.5637(5) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.0743(5) 0.5500(8) 0.5798(4) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.1449(5) 0.5678(6) 0.5956(4) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.1778(5) 0.5252(6) 0.6364(4) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.157288 0.484801 0.654395 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2416(5) 0.5423(6) 0.6507(4) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.2754(6) 0.4943(8) 0.6963(4) 0.047(3) Uani 1 1 d . . . . .
F1 F 0.0874(3) 0.4783(4) 0.4357(2) 0.0416(15) Uani 1 1 d . . . . .
F2 F 0.1397(3) 0.3937(4) 0.3963(3) 0.0534(18) Uani 1 1 d . . . . .
F3 F 0.1424(3) 0.3760(4) 0.4748(3) 0.063(2) Uani 1 1 d . . . . .
F4 F 0.3518(5) 0.4464(8) 0.3867(4) 0.081(2) Uani 0.690(12) 1 d D . P A 1
F5 F 0.3865(6) 0.5739(7) 0.4060(5) 0.081(2) Uani 0.690(12) 1 d D . P A 1
F6 F 0.4068(5) 0.4708(9) 0.4587(4) 0.081(2) Uani 0.690(12) 1 d D . P A 1
F4B F 0.3660(12) 0.4186(8) 0.4136(10) 0.081(2) Uani 0.310(12) 1 d D . P A 2
F5B F 0.3632(12) 0.5451(15) 0.3811(7) 0.081(2) Uani 0.310(12) 1 d D . P A 2
F6B F 0.4162(8) 0.5231(17) 0.4537(8) 0.081(2) Uani 0.310(12) 1 d D . P A 2
F7 F 0.4932(4) 0.5092(5) 0.6444(4) 0.102(4) Uani 1 1 d . . . . .
F8 F 0.4964(3) 0.6069(5) 0.5916(4) 0.079(3) Uani 1 1 d . . . . .
F9 F 0.4575(4) 0.6336(6) 0.6556(3) 0.084(3) Uani 1 1 d . . . . .
F10 F 0.3443(4) 0.2922(4) 0.5951(4) 0.095(4) Uani 1 1 d . . . . .
F11 F 0.3087(5) 0.3132(5) 0.5186(3) 0.094(3) Uani 1 1 d . . . . .
F12 F 0.2481(4) 0.3204(5) 0.5712(4) 0.090(3) Uani 1 1 d . . . . .
F13 F 0.0592(3) 0.5362(7) 0.5328(3) 0.085(3) Uani 1 1 d . . . . .
F14 F 0.0407(3) 0.6189(5) 0.5895(3) 0.073(2) Uani 1 1 d . . . . .
F15 F 0.0552(3) 0.4845(5) 0.6042(3) 0.076(3) Uani 1 1 d . . . . .
F16 F 0.2386(4) 0.4723(5) 0.7285(3) 0.070(2) Uani 1 1 d . . . . .
F17 F 0.2978(5) 0.4184(5) 0.6816(3) 0.087(3) Uani 1 1 d . . . . .
F18 F 0.3226(4) 0.5357(6) 0.7206(3) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.2432(4) 0.7814(6) 0.6322(3) 0.026(2) Uani 1 1 d . . . . .
H16 H 0.206087 0.747573 0.629661 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2533(5) 0.8461(6) 0.6685(4) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.224007 0.857801 0.689904 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3096(5) 0.8927(6) 0.6713(3) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.319042 0.937028 0.695508 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3340(4) 0.8139(5) 0.6068(3) 0.0190(18) Uani 1 1 d . . . . .
C20 C 0.3823(4) 0.8007(5) 0.5751(3) 0.0204(18) Uani 1 1 d . . . . .
C21 C 0.4858(4) 0.7996(6) 0.5678(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.528127 0.813075 0.581353 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4739(4) 0.7619(6) 0.5211(4) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.4118(4) 0.7502(6) 0.5007(3) 0.0218(18) Uani 1 1 d . . . . .
H23 H 0.400344 0.727425 0.468124 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5246(4) 0.7354(7) 0.4934(4) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.549720 0.689146 0.511596 0.060 Uiso 1 1 calc R U . . .
H24B H 0.551606 0.785215 0.489960 0.060 Uiso 1 1 calc R U . . .
H24C H 0.505867 0.714321 0.460332 0.060 Uiso 1 1 calc R U . . .
Dy2 Dy 0.500000 0.01825(4) 0.750000 0.02282(16) Uani 1 2 d DS T P . .
O31 O 0.6057(3) 0.0690(4) 0.7616(3) 0.0340(16) Uani 1 1 d . . . . .
O32 O 0.5032(4) 0.1355(5) 0.6970(2) 0.0394(18) Uani 1 1 d . . . . .
O33 O 0.4398(3) -0.1026(4) 0.7633(3) 0.0375(17) Uani 1 1 d . . . . .
O34 O 0.4609(3) -0.0217(4) 0.6686(2) 0.0324(15) Uani 1 1 d D . . . .
H34A H 0.466(4) 0.010(4) 0.6424(12) 0.039 Uiso 1 1 d D U . . .
H34B H 0.433(4) -0.063(5) 0.6603(16) 0.039 Uiso 1 1 d D U . . .
C31 C 0.6938(6) 0.1587(8) 0.7792(5) 0.046(3) Uani 1 1 d . . . . .
C32 C 0.6272(5) 0.1421(7) 0.7548(4) 0.040(3) Uani 1 1 d . . . . .
C33 C 0.5971(6) 0.2094(7) 0.7267(5) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.617689 0.263751 0.726683 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5394(5) 0.1999(7) 0.6994(4) 0.041(3) Uani 1 1 d . . . . .
C35 C 0.5120(5) 0.2749(8) 0.6671(4) 0.071(4) Uani 1 1 d D U . . .
C36 C 0.4014(6) -0.2338(6) 0.7824(4) 0.073(5) Uani 1 1 d D . . . .
C37 C 0.4502(5) -0.1828(7) 0.7640(4) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.500000 -0.2256(9) 0.750000 0.052(5) Uani 1 2 d S T P . .
H38 H 0.500001 -0.287089 0.749999 0.062 Uiso 1 2 calc R U P . .
F31 F 0.7319(3) 0.1703(6) 0.7450(3) 0.076(2) Uani 1 1 d . . . . .
F32 F 0.6989(4) 0.2289(6) 0.8065(4) 0.105(4) Uani 1 1 d . . . . .
F33 F 0.7189(3) 0.0957(5) 0.8088(3) 0.060(2) Uani 1 1 d . . . . .
F34 F 0.4941(7) 0.3398(8) 0.6920(4) 0.092(3) Uani 0.674(11) 1 d D . P B 1
F35 F 0.5515(6) 0.3078(8) 0.6395(5) 0.092(3) Uani 0.674(11) 1 d D . P B 1
F36 F 0.4623(6) 0.2538(7) 0.6333(5) 0.092(3) Uani 0.674(11) 1 d D . P B 1
F34B F 0.4901(12) 0.2706(15) 0.6189(5) 0.092(3) Uani 0.326(11) 1 d D . P B 2
F35B F 0.4612(10) 0.3024(16) 0.6858(9) 0.092(3) Uani 0.326(11) 1 d D . P B 2
F36B F 0.5481(10) 0.3456(12) 0.6724(9) 0.092(3) Uani 0.326(11) 1 d D . P B 2
F37 F 0.3429(5) -0.2187(9) 0.7616(5) 0.102(4) Uani 0.639(9) 1 d D . P C 1
F38 F 0.4094(6) -0.3202(7) 0.7819(5) 0.102(4) Uani 0.639(9) 1 d D . P C 1
F39 F 0.4025(6) -0.2176(9) 0.8316(5) 0.102(4) Uani 0.639(9) 1 d D . P C 1
F37B F 0.3530(8) -0.1875(12) 0.7939(9) 0.102(4) Uani 0.361(9) 1 d D . P C 2
F38B F 0.3723(10) -0.2826(13) 0.7435(6) 0.102(4) Uani 0.361(9) 1 d D . P C 2
F39B F 0.4153(10) -0.2911(13) 0.8191(7) 0.102(4) Uani 0.361(9) 1 d D . P C 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 O5 2.325(6) . ?
Dy1 O4 2.330(6) . ?
Dy1 O3 2.342(6) . ?
Dy1 O1 2.376(6) . ?
Dy1 O2 2.383(6) . ?
Dy1 O9 2.429(5) . ?
Dy1 O9 2.449(5) 7_566 ?
Dy1 O6 2.509(6) . ?
Dy1 N1 2.628(7) . ?
O1 C2 1.239(11) . ?
O2 C4 1.242(11) . ?
O3 C7 1.238(11) . ?
O4 C9 1.254(11) . ?
O5 C12 1.259(11) . ?
O6 C14 1.229(12) . ?
O9 N4 1.342(8) . ?
N1 C16 1.322(12) . ?
N1 C19 1.335(11) . ?
N2 C18 1.322(12) . ?
N2 C19 1.342(11) . ?
N3 C21 1.323(13) . ?
N3 C20 1.339(11) . ?
N4 C20 1.351(11) . ?
N4 C23 1.357(11) . ?
C1 F3 1.319(12) . ?
C1 F2 1.323(12) . ?
C1 F1 1.342(12) . ?
C1 C2 1.538(13) . ?
C2 C3 1.382(13) . ?
C3 C4 1.420(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.491(15) . ?
C5 F4 1.337(9) . ?
C5 F6 1.339(9) . ?
C5 F5 1.342(9) . ?
C5 F5B 1.342(10) . ?
C5 F6B 1.346(10) . ?
C5 F4B 1.349(10) . ?
C6 F7 1.298(12) . ?
C6 F8 1.325(14) . ?
C6 F9 1.342(15) . ?
C6 C7 1.521(14) . ?
C7 C8 1.406(13) . ?
C8 C9 1.392(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.519(15) . ?
C10 F10 1.291(13) . ?
C10 F11 1.300(15) . ?
C10 F12 1.361(16) . ?
C11 F13 1.288(13) . ?
C11 F15 1.316(12) . ?
C11 F14 1.341(13) . ?
C11 C12 1.540(15) . ?
C12 C13 1.383(14) . ?
C13 C14 1.393(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.526(14) . ?
C15 F18 1.290(14) . ?
C15 F16 1.326(14) . ?
C15 F17 1.355(14) . ?
C16 C17 1.398(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.480(12) . ?
C21 C22 1.385(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(12) . ?
C22 C24 1.494(14) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Dy2 O34 2.324(6) 2_656 ?
Dy2 O34 2.324(6) . ?
Dy2 O32 2.327(7) . ?
Dy2 O32 2.327(7) 2_656 ?
Dy2 O33 2.338(7) 2_656 ?
Dy2 O33 2.338(7) . ?
Dy2 O31 2.387(6) . ?
Dy2 O31 2.387(6) 2_656 ?
O31 C32 1.247(12) . ?
O32 C34 1.262(12) . ?
O33 C37 1.259(12) . ?
O34 H34A 0.89(2) . ?
O34 H34B 0.88(2) . ?
C31 F32 1.310(14) . ?
C31 F33 1.323(14) . ?
C31 F31 1.358(14) . ?
C31 C32 1.503(15) . ?
C32 C33 1.388(16) . ?
C33 C34 1.348(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.515(17) . ?
C35 F34 1.308(9) . ?
C35 F34B 1.322(10) . ?
C35 F35 1.333(9) . ?
C35 F36 1.333(10) . ?
C35 F36B 1.335(10) . ?
C35 F35B 1.356(10) . ?
C36 F37 1.316(10) . ?
C36 F39B 1.333(11) . ?
C36 F38 1.346(10) . ?
C36 F37B 1.348(11) . ?
C36 F39 1.363(10) . ?
C36 F38B 1.367(11) . ?
C36 C37 1.474(18) . ?
C37 C38 1.371(14) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O4 90.0(2) . . ?
O5 Dy1 O3 135.9(2) . . ?
O4 Dy1 O3 74.4(2) . . ?
O5 Dy1 O1 72.2(2) . . ?
O4 Dy1 O1 70.0(2) . . ?
O3 Dy1 O1 134.3(2) . . ?
O5 Dy1 O2 142.9(2) . . ?
O4 Dy1 O2 75.7(2) . . ?
O3 Dy1 O2 73.4(2) . . ?
O1 Dy1 O2 70.8(2) . . ?
O5 Dy1 O9 128.26(19) . . ?
O4 Dy1 O9 141.4(2) . . ?
O3 Dy1 O9 79.16(19) . . ?
O1 Dy1 O9 113.10(19) . . ?
O2 Dy1 O9 70.0(2) . . ?
O5 Dy1 O9 75.0(2) . 7_566 ?
O4 Dy1 O9 142.54(19) . 7_566 ?
O3 Dy1 O9 138.82(19) . 7_566 ?
O1 Dy1 O9 72.76(19) . 7_566 ?
O2 Dy1 O9 95.7(2) . 7_566 ?
O9 Dy1 O9 60.0(2) . 7_566 ?
O5 Dy1 O6 68.4(2) . . ?
O4 Dy1 O6 68.5(2) . . ?
O3 Dy1 O6 67.6(2) . . ?
O1 Dy1 O6 121.4(2) . . ?
O2 Dy1 O6 132.4(2) . . ?
O9 Dy1 O6 125.27(18) . . ?
O9 Dy1 O6 131.7(2) 7_566 . ?
O5 Dy1 N1 85.3(2) . . ?
O4 Dy1 N1 133.2(2) . . ?
O3 Dy1 N1 77.1(2) . . ?
O1 Dy1 N1 148.5(2) . . ?
O2 Dy1 N1 129.2(2) . . ?
O9 Dy1 N1 64.4(2) . . ?
O9 Dy1 N1 80.44(19) 7_566 . ?
O6 Dy1 N1 66.6(2) . . ?
C2 O1 Dy1 130.0(6) . . ?
C4 O2 Dy1 131.1(6) . . ?
C7 O3 Dy1 132.4(6) . . ?
C9 O4 Dy1 134.7(6) . . ?
C12 O5 Dy1 130.3(6) . . ?
C14 O6 Dy1 128.2(6) . . ?
N4 O9 Dy1 113.9(4) . . ?
N4 O9 Dy1 124.2(4) . 7_566 ?
Dy1 O9 Dy1 120.0(2) . 7_566 ?
C16 N1 C19 115.7(7) . . ?
C16 N1 Dy1 119.1(6) . . ?
C19 N1 Dy1 125.0(6) . . ?
C18 N2 C19 117.3(8) . . ?
C21 N3 C20 118.1(8) . . ?
O9 N4 C20 120.4(7) . . ?
O9 N4 C23 117.9(7) . . ?
C20 N4 C23 121.6(7) . . ?
F3 C1 F2 109.2(8) . . ?
F3 C1 F1 107.8(10) . . ?
F2 C1 F1 106.5(8) . . ?
F3 C1 C2 109.1(8) . . ?
F2 C1 C2 113.7(9) . . ?
F1 C1 C2 110.3(7) . . ?
O1 C2 C3 128.5(9) . . ?
O1 C2 C1 115.0(9) . . ?
C3 C2 C1 116.5(8) . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
O2 C4 C3 127.7(9) . . ?
O2 C4 C5 114.5(8) . . ?
C3 C4 C5 117.8(8) . . ?
F4 C5 F6 107.0(8) . . ?
F4 C5 F5 106.2(8) . . ?
F6 C5 F5 106.1(8) . . ?
F5B C5 F6B 105.6(9) . . ?
F5B C5 F4B 105.6(9) . . ?
F6B C5 F4B 105.1(9) . . ?
F4 C5 C4 115.7(9) . . ?
F6 C5 C4 110.3(9) . . ?
F5 C5 C4 111.2(9) . . ?
F5B C5 C4 112.7(13) . . ?
F6B C5 C4 113.0(12) . . ?
F4B C5 C4 114.0(13) . . ?
F7 C6 F8 106.2(10) . . ?
F7 C6 F9 106.3(11) . . ?
F8 C6 F9 104.2(10) . . ?
F7 C6 C7 116.8(9) . . ?
F8 C6 C7 111.3(10) . . ?
F9 C6 C7 111.2(9) . . ?
O3 C7 C8 129.2(9) . . ?
O3 C7 C6 113.4(8) . . ?
C8 C7 C6 117.4(8) . . ?
C9 C8 C7 121.3(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
O4 C9 C8 127.1(9) . . ?
O4 C9 C10 116.3(9) . . ?
C8 C9 C10 116.7(9) . . ?
F10 C10 F11 110.2(12) . . ?
F10 C10 F12 105.9(11) . . ?
F11 C10 F12 104.7(11) . . ?
F10 C10 C9 115.0(10) . . ?
F11 C10 C9 110.3(11) . . ?
F12 C10 C9 110.1(10) . . ?
F13 C11 F15 109.2(10) . . ?
F13 C11 F14 105.8(10) . . ?
F15 C11 F14 106.4(9) . . ?
F13 C11 C12 112.4(9) . . ?
F15 C11 C12 112.2(9) . . ?
F14 C11 C12 110.4(9) . . ?
O5 C12 C13 128.6(10) . . ?
O5 C12 C11 112.0(8) . . ?
C13 C12 C11 119.4(9) . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
O6 C14 C13 127.5(9) . . ?
O6 C14 C15 115.6(9) . . ?
C13 C14 C15 116.8(9) . . ?
F18 C15 F16 107.4(10) . . ?
F18 C15 F17 106.9(11) . . ?
F16 C15 F17 105.1(9) . . ?
F18 C15 C14 114.0(9) . . ?
F16 C15 C14 113.9(10) . . ?
F17 C15 C14 108.9(9) . . ?
N1 C16 C17 123.4(9) . . ?
N1 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 115.7(9) . . ?
C16 C17 H17 122.1 . . ?
C18 C17 H17 122.1 . . ?
N2 C18 C17 121.5(8) . . ?
N2 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N1 C19 N2 126.3(8) . . ?
N1 C19 C20 120.9(7) . . ?
N2 C19 C20 112.8(7) . . ?
N3 C20 N4 120.4(8) . . ?
N3 C20 C19 118.0(8) . . ?
N4 C20 C19 121.6(7) . . ?
N3 C21 C22 124.1(8) . . ?
N3 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 C22 C21 116.4(9) . . ?
C23 C22 C24 120.6(9) . . ?
C21 C22 C24 123.0(8) . . ?
N4 C23 C22 118.9(8) . . ?
N4 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O34 Dy2 O34 149.2(3) 2_656 . ?
O34 Dy2 O32 139.2(2) 2_656 . ?
O34 Dy2 O32 69.9(2) . . ?
O34 Dy2 O32 69.9(2) 2_656 2_656 ?
O34 Dy2 O32 139.2(2) . 2_656 ?
O32 Dy2 O32 77.8(4) . 2_656 ?
O34 Dy2 O33 79.3(2) 2_656 2_656 ?
O34 Dy2 O33 76.2(2) . 2_656 ?
O32 Dy2 O33 116.7(3) . 2_656 ?
O32 Dy2 O33 142.5(2) 2_656 2_656 ?
O34 Dy2 O33 76.2(3) 2_656 . ?
O34 Dy2 O33 79.3(2) . . ?
O32 Dy2 O33 142.5(2) . . ?
O32 Dy2 O33 116.7(3) 2_656 . ?
O33 Dy2 O33 74.1(4) 2_656 . ?
O34 Dy2 O31 77.0(2) 2_656 . ?
O34 Dy2 O31 113.5(2) . . ?
O32 Dy2 O31 72.4(2) . . ?
O32 Dy2 O31 77.9(3) 2_656 . ?
O33 Dy2 O31 74.7(2) 2_656 . ?
O33 Dy2 O31 141.9(2) . . ?
O34 Dy2 O31 113.5(2) 2_656 2_656 ?
O34 Dy2 O31 77.0(2) . 2_656 ?
O32 Dy2 O31 77.9(3) . 2_656 ?
O32 Dy2 O31 72.4(2) 2_656 2_656 ?
O33 Dy2 O31 141.9(2) 2_656 2_656 ?
O33 Dy2 O31 74.7(2) . 2_656 ?
O31 Dy2 O31 141.7(3) . 2_656 ?
C32 O31 Dy2 130.6(7) . . ?
C34 O32 Dy2 131.7(6) . . ?
C37 O33 Dy2 133.2(7) . . ?
Dy2 O34 H34A 124(3) . . ?
Dy2 O34 H34B 124(3) . . ?
H34A O34 H34B 111(5) . . ?
F32 C31 F33 106.0(10) . . ?
F32 C31 F31 106.4(11) . . ?
F33 C31 F31 106.4(10) . . ?
F32 C31 C32 112.0(11) . . ?
F33 C31 C32 114.1(10) . . ?
F31 C31 C32 111.5(10) . . ?
O31 C32 C33 127.5(10) . . ?
O31 C32 C31 116.3(10) . . ?
C33 C32 C31 116.2(10) . . ?
C34 C33 C32 121.8(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
O32 C34 C33 128.5(10) . . ?
O32 C34 C35 113.2(9) . . ?
C33 C34 C35 118.2(10) . . ?
F34 C35 F35 106.1(9) . . ?
F34 C35 F36 105.8(9) . . ?
F35 C35 F36 102.8(8) . . ?
F34B C35 F36B 104.7(10) . . ?
F34B C35 F35B 102.4(10) . . ?
F36B C35 F35B 101.5(10) . . ?
F34 C35 C34 113.8(10) . . ?
F34B C35 C34 125.5(14) . . ?
F35 C35 C34 113.3(11) . . ?
F36 C35 C34 114.0(10) . . ?
F36B C35 C34 113.4(12) . . ?
F35B C35 C34 106.4(13) . . ?
F37 C36 F38 106.7(9) . . ?
F39B C36 F37B 105.2(11) . . ?
F37 C36 F39 104.3(10) . . ?
F38 C36 F39 102.2(9) . . ?
F39B C36 F38B 103.6(10) . . ?
F37B C36 F38B 101.6(10) . . ?
F37 C36 C37 116.7(10) . . ?
F39B C36 C37 122.0(13) . . ?
F38 C36 C37 115.2(12) . . ?
F37B C36 C37 115.2(13) . . ?
F39 C36 C37 110.3(10) . . ?
F38B C36 C37 106.9(14) . . ?
O33 C37 C38 128.1(11) . . ?
O33 C37 C36 113.2(10) . . ?
C38 C37 C36 118.7(10) . . ?
C37 C38 C37 122.4(14) 2_656 . ?
C37 C38 H38 118.8 2_656 . ?
C37 C38 H38 118.8 . . ?

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 O9 N4 C20 -72.2(8) . . . . ?
Dy1 O9 N4 C20 91.9(8) 7_566 . . . ?
Dy1 O9 N4 C23 104.1(7) . . . . ?
Dy1 O9 N4 C23 -91.8(7) 7_566 . . . ?
Dy1 O1 C2 C3 -31.3(14) . . . . ?
Dy1 O1 C2 C1 148.2(6) . . . . ?
F3 C1 C2 O1 -86.4(10) . . . . ?
F2 C1 C2 O1 151.5(8) . . . . ?
F1 C1 C2 O1 31.9(11) . . . . ?
F3 C1 C2 C3 93.3(11) . . . . ?
F2 C1 C2 C3 -28.8(12) . . . . ?
F1 C1 C2 C3 -148.4(9) . . . . ?
O1 C2 C3 C4 1.2(15) . . . . ?
C1 C2 C3 C4 -178.4(8) . . . . ?
Dy1 O2 C4 C3 22.4(15) . . . . ?
Dy1 O2 C4 C5 -156.7(6) . . . . ?
C2 C3 C4 O2 3.5(16) . . . . ?
C2 C3 C4 C5 -177.4(8) . . . . ?
O2 C4 C5 F4 -167.6(9) . . . . ?
C3 C4 C5 F4 13.2(13) . . . . ?
O2 C4 C5 F6 70.9(11) . . . . ?
C3 C4 C5 F6 -108.3(10) . . . . ?
O2 C4 C5 F5 -46.5(11) . . . . ?
C3 C4 C5 F5 134.4(10) . . . . ?
O2 C4 C5 F5B -88.5(15) . . . . ?
C3 C4 C5 F5B 92.3(15) . . . . ?
O2 C4 C5 F6B 31.1(16) . . . . ?
C3 C4 C5 F6B -148.0(15) . . . . ?
O2 C4 C5 F4B 151.1(14) . . . . ?
C3 C4 C5 F4B -28.1(16) . . . . ?
Dy1 O3 C7 C8 12.0(17) . . . . ?
Dy1 O3 C7 C6 -167.8(7) . . . . ?
F7 C6 C7 O3 174.8(11) . . . . ?
F8 C6 C7 O3 -63.1(13) . . . . ?
F9 C6 C7 O3 52.6(13) . . . . ?
F7 C6 C7 C8 -5.0(17) . . . . ?
F8 C6 C7 C8 117.2(11) . . . . ?
F9 C6 C7 C8 -127.2(11) . . . . ?
O3 C7 C8 C9 -3.0(19) . . . . ?
C6 C7 C8 C9 176.7(11) . . . . ?
Dy1 O4 C9 C8 4.2(17) . . . . ?
Dy1 O4 C9 C10 -175.6(8) . . . . ?
C7 C8 C9 O4 -5.4(18) . . . . ?
C7 C8 C9 C10 174.5(11) . . . . ?
O4 C9 C10 F10 -157.7(12) . . . . ?
C8 C9 C10 F10 22.4(18) . . . . ?
O4 C9 C10 F11 76.9(14) . . . . ?
C8 C9 C10 F11 -103.0(12) . . . . ?
O4 C9 C10 F12 -38.2(15) . . . . ?
C8 C9 C10 F12 141.9(11) . . . . ?
Dy1 O5 C12 C13 37.5(15) . . . . ?
Dy1 O5 C12 C11 -143.9(7) . . . . ?
F13 C11 C12 O5 48.4(13) . . . . ?
F15 C11 C12 O5 172.0(10) . . . . ?
F14 C11 C12 O5 -69.5(12) . . . . ?
F13 C11 C12 C13 -132.8(11) . . . . ?
F15 C11 C12 C13 -9.3(15) . . . . ?
F14 C11 C12 C13 109.3(11) . . . . ?
O5 C12 C13 C14 -0.9(17) . . . . ?
C11 C12 C13 C14 -179.4(10) . . . . ?
Dy1 O6 C14 C13 -27.2(15) . . . . ?
Dy1 O6 C14 C15 151.1(7) . . . . ?
C12 C13 C14 O6 -2.3(17) . . . . ?
C12 C13 C14 C15 179.3(10) . . . . ?
O6 C14 C15 F18 30.3(15) . . . . ?
C13 C14 C15 F18 -151.2(11) . . . . ?
O6 C14 C15 F16 154.0(10) . . . . ?
C13 C14 C15 F16 -27.5(15) . . . . ?
O6 C14 C15 F17 -89.0(12) . . . . ?
C13 C14 C15 F17 89.5(13) . . . . ?
C19 N1 C16 C17 0.6(13) . . . . ?
Dy1 N1 C16 C17 175.1(7) . . . . ?
N1 C16 C17 C18 -1.4(14) . . . . ?
C19 N2 C18 C17 0.8(13) . . . . ?
C16 C17 C18 N2 0.7(14) . . . . ?
C16 N1 C19 N2 1.1(12) . . . . ?
Dy1 N1 C19 N2 -173.1(6) . . . . ?
C16 N1 C19 C20 178.8(7) . . . . ?
Dy1 N1 C19 C20 4.7(10) . . . . ?
C18 N2 C19 N1 -1.7(13) . . . . ?
C18 N2 C19 C20 -179.7(7) . . . . ?
C21 N3 C20 N4 -5.0(12) . . . . ?
C21 N3 C20 C19 174.6(8) . . . . ?
O9 N4 C20 N3 -176.7(7) . . . . ?
C23 N4 C20 N3 7.2(12) . . . . ?
O9 N4 C20 C19 3.7(11) . . . . ?
C23 N4 C20 C19 -172.4(8) . . . . ?
N1 C19 C20 N3 -148.9(8) . . . . ?
N2 C19 C20 N3 29.1(11) . . . . ?
N1 C19 C20 N4 30.7(12) . . . . ?
N2 C19 C20 N4 -151.3(8) . . . . ?
C20 N3 C21 C22 -1.4(14) . . . . ?
N3 C21 C22 C23 5.5(15) . . . . ?
N3 C21 C22 C24 -174.9(9) . . . . ?
O9 N4 C23 C22 -179.0(8) . . . . ?
C20 N4 C23 C22 -2.8(12) . . . . ?
C21 C22 C23 N4 -3.2(13) . . . . ?
C24 C22 C23 N4 177.2(8) . . . . ?
Dy2 O31 C32 C33 -18.1(18) . . . . ?
Dy2 O31 C32 C31 163.1(7) . . . . ?
F32 C31 C32 O31 -126.6(12) . . . . ?
F33 C31 C32 O31 -6.3(16) . . . . ?
F31 C31 C32 O31 114.3(11) . . . . ?
F32 C31 C32 C33 54.5(16) . . . . ?
F33 C31 C32 C33 174.8(11) . . . . ?
F31 C31 C32 C33 -64.6(14) . . . . ?
O31 C32 C33 C34 -5(2) . . . . ?
C31 C32 C33 C34 173.9(12) . . . . ?
Dy2 O32 C34 C33 19(2) . . . . ?
Dy2 O32 C34 C35 -160.2(7) . . . . ?
C32 C33 C34 O32 5(2) . . . . ?
C32 C33 C34 C35 -175.9(11) . . . . ?
O32 C34 C35 F34 106.3(12) . . . . ?
C33 C34 C35 F34 -73.1(15) . . . . ?
O32 C34 C35 F34B -54.6(19) . . . . ?
C33 C34 C35 F34B 126.1(18) . . . . ?
O32 C34 C35 F35 -132.3(11) . . . . ?
C33 C34 C35 F35 48.3(15) . . . . ?
O32 C34 C35 F36 -15.2(14) . . . . ?
C33 C34 C35 F36 165.4(12) . . . . ?
O32 C34 C35 F36B 175.0(15) . . . . ?
C33 C34 C35 F36B -4.3(19) . . . . ?
O32 C34 C35 F35B 64.4(16) . . . . ?
C33 C34 C35 F35B -115.0(17) . . . . ?
Dy2 O33 C37 C38 -9.8(16) . . . . ?
Dy2 O33 C37 C36 170.2(6) . . . . ?
F37 C36 C37 O33 51.2(13) . . . . ?
F39B C36 C37 O33 -127.3(14) . . . . ?
F38 C36 C37 O33 177.4(9) . . . . ?
F37B C36 C37 O33 2.1(15) . . . . ?
F39 C36 C37 O33 -67.6(11) . . . . ?
F38B C36 C37 O33 114.1(13) . . . . ?
F37 C36 C37 C38 -128.8(10) . . . . ?
F39B C36 C37 C38 52.7(16) . . . . ?
F38 C36 C37 C38 -2.6(13) . . . . ?
F37B C36 C37 C38 -177.9(12) . . . . ?
F39 C36 C37 C38 112.4(10) . . . . ?
F38B C36 C37 C38 -65.9(13) . . . . ?
O33 C37 C38 C37 5.1(8) . . . 2_656 ?
C36 C37 C38 C37 -174.9(10) . . . 2_656 ?

#------------------------------------------------------------------------------#
#                                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_SL14
_database_code_depnum_ccdc_archive 'CCDC 2482206'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 24 juin 2021                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C93 H86 F42 N4 O13 Yb2'
_chemical_formula_sum            'C93 H86 F42 N4 O13 Yb2'
_chemical_formula_weight         2611.73
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.1753(11)
_cell_length_b                   21.9101(12)
_cell_length_c                   23.9762(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10598.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.2796
_cell_measurement_theta_max      23.5092
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0444237
_diffrn_orient_matrix_UB_21      0.0160099
_diffrn_orient_matrix_UB_31      0.0150650
_diffrn_orient_matrix_UB_12      -0.0184895
_diffrn_orient_matrix_UB_22      -0.0144776
_diffrn_orient_matrix_UB_32      -0.0391362
_diffrn_orient_matrix_UB_13      -0.0075307
_diffrn_orient_matrix_UB_23      -0.0371891
_diffrn_orient_matrix_UB_33      0.0173151


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

_exptl_crystal_description       board
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5176
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.887
_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  0.586
_exptl_absorpt_correction_T_max  0.782

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      187                                        #
# Total length of scans      :   187.00 (deg.)                                 #
# Rotation speed             :    60.00 sec./deg.                              #
# Total exposition time      :      3 h   7.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   60.0  1.00    35.0    93   93.0  344.0  343.7   73.0  330.7 150.0 #
#  2 Omega   60.0  1.00    35.0    94   94.0  344.0  253.9  251.3   24.2 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.1116
_diffrn_reflns_av_r_equivalents  0.0478
_diffrn_reflns_number            47342
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             24066
_reflns_number_gt                17507
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.990

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

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0563P)²+2.2680P] 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         24066
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.888
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
Flack x determined using 6054 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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 0.45209(2) 0.34375(2) 0.21951(2) 0.02260(11) Uani 1 1 d . . . . .
Yb2 Yb 0.78496(2) 0.31245(2) 0.28758(2) 0.02587(12) Uani 1 1 d . . . . .
O1 O 0.4511(4) 0.2503(3) 0.1809(3) 0.0329(19) Uani 1 1 d . . . . .
O2 O 0.5420(4) 0.3447(3) 0.1576(3) 0.0299(17) Uani 1 1 d . . . . .
O3 O 0.4204(3) 0.2978(3) 0.2970(3) 0.0284(18) Uani 1 1 d . . . . .
O4 O 0.3920(4) 0.4174(3) 0.2694(4) 0.031(2) Uani 1 1 d . . . . .
O5 O 0.4389(4) 0.4223(3) 0.1614(3) 0.0289(18) Uani 1 1 d . . . . .
O6 O 0.3458(4) 0.3311(3) 0.1876(3) 0.0304(18) Uani 1 1 d . . . . .
O7 O 0.5263(3) 0.4024(3) 0.2684(3) 0.0271(19) Uani 1 1 d . . . . .
O71 O 0.7812(4) 0.2460(3) 0.3583(4) 0.0340(19) Uani 1 1 d . . . . .
O72 O 0.7126(4) 0.3575(3) 0.3515(3) 0.0289(17) Uani 1 1 d . . . . .
O73 O 0.8194(4) 0.3387(3) 0.2016(3) 0.037(2) Uani 1 1 d . . . . .
O74 O 0.7999(4) 0.2220(3) 0.2398(3) 0.0307(19) Uani 1 1 d . . . . .
O75 O 0.8225(4) 0.4060(3) 0.3036(3) 0.034(2) Uani 1 1 d . . . . .
O76 O 0.8965(4) 0.2975(3) 0.3056(4) 0.038(2) Uani 1 1 d . . . . .
N1 N 0.5550(4) 0.2823(4) 0.2614(4) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.6701(4) 0.2671(4) 0.2745(4) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.6966(4) 0.3783(4) 0.2392(4) 0.028(2) Uani 1 1 d . U . . .
N4 N 0.5876(4) 0.4113(4) 0.2514(4) 0.025(2) Uani 1 1 d . U . . .
F1 F 0.3150(10) 0.1735(11) 0.1448(11) 0.095(3) Uani 0.57(3) 1 d D . P A 1
F2 F 0.3628(11) 0.2370(11) 0.0851(15) 0.095(3) Uani 0.57(3) 1 d D . P A 1
F3 F 0.3084(10) 0.1630(11) 0.0524(11) 0.095(3) Uani 0.57(3) 1 d D . P A 1
F4 F 0.3895(17) 0.0818(11) 0.1089(13) 0.106(8) Uani 0.57(3) 1 d D U P A 1
F5 F 0.437(2) 0.1471(19) 0.0453(18) 0.112(9) Uani 0.57(3) 1 d D . P A 1
C1 C 0.3500(16) 0.1780(15) 0.0921(15) 0.103(8) Uani 0.57(3) 1 d D U P A 1
C2 C 0.4073(16) 0.1406(15) 0.1023(17) 0.095(7) Uani 0.57(3) 1 d D U P A 1
F1B F 0.3365(14) 0.1711(14) 0.1632(13) 0.095(3) Uani 0.43(3) 1 d D . P A 2
F2B F 0.3479(15) 0.2334(15) 0.0909(19) 0.095(3) Uani 0.43(3) 1 d D . P A 2
F3B F 0.2911(13) 0.1520(15) 0.0800(15) 0.095(3) Uani 0.43(3) 1 d D . P A 2
F4B F 0.396(2) 0.0852(15) 0.0787(19) 0.106(8) Uani 0.43(3) 1 d D U P A 2
F5B F 0.428(3) 0.168(3) 0.037(3) 0.112(9) Uani 0.43(3) 1 d D . P A 2
C1B C 0.3458(16) 0.1739(17) 0.1028(17) 0.103(8) Uani 0.43(3) 1 d D U P A 2
C2B C 0.4077(18) 0.1436(18) 0.093(2) 0.095(7) Uani 0.43(3) 1 d D U P A 2
F6 F 0.5122(5) 0.1202(4) 0.1206(5) 0.095(4) Uani 1 1 d . . . . .
F7 F 0.4468(6) 0.1322(4) 0.1880(5) 0.097(4) Uani 1 1 d . . . . .
C3 C 0.4630(7) 0.1552(7) 0.1402(8) 0.060(5) Uani 1 1 d . . . . .
C4 C 0.4854(6) 0.2226(5) 0.1439(6) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.5356(6) 0.2454(6) 0.1131(5) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.5614(5) 0.3062(6) 0.1228(5) 0.030(3) Uani 1 1 d . . . . .
C7 C 0.6192(6) 0.3151(7) 0.0848(5) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.6733(7) 0.2703(7) 0.1074(6) 0.049(4) Uani 1 1 d . . . . .
H8A H 0.716292 0.277518 0.088629 0.058 Uiso 1 1 calc R U . . .
H8B H 0.679251 0.275467 0.148093 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6473(7) 0.2073(7) 0.0941(7) 0.061(5) Uani 1 1 d . . . . .
H9A H 0.642293 0.182585 0.128385 0.073 Uiso 1 1 calc R U . . .
H9B H 0.677022 0.185711 0.067871 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5790(7) 0.2204(7) 0.0669(6) 0.055(4) Uani 1 1 d . . . . .
C11 C 0.6428(7) 0.3811(7) 0.0776(6) 0.055(4) Uani 1 1 d . . . . .
H11A H 0.606749 0.405786 0.062096 0.083 Uiso 1 1 calc R U . . .
H11B H 0.680790 0.381964 0.052116 0.083 Uiso 1 1 calc R U . . .
H11C H 0.655995 0.397610 0.113885 0.083 Uiso 1 1 calc R U . . .
C12 C 0.5921(8) 0.2787(8) 0.0328(6) 0.063(5) Uani 1 1 d . . . . .
C13 C 0.6486(9) 0.2720(9) -0.0152(7) 0.085(7) Uani 1 1 d . . . . .
H13A H 0.640733 0.234673 -0.036652 0.128 Uiso 1 1 calc R U . . .
H13B H 0.692436 0.269971 0.002359 0.128 Uiso 1 1 calc R U . . .
H13C H 0.646727 0.307406 -0.040132 0.128 Uiso 1 1 calc R U . . .
C14 C 0.5316(7) 0.3077(9) 0.0055(6) 0.071(5) Uani 1 1 d . . . . .
H14A H 0.508900 0.277327 -0.017583 0.106 Uiso 1 1 calc R U . . .
H14B H 0.545726 0.342018 -0.017918 0.106 Uiso 1 1 calc R U . . .
H14C H 0.501294 0.322556 0.034435 0.106 Uiso 1 1 calc R U . . .
F21 F 0.2750(5) 0.2632(4) 0.3001(4) 0.073(3) Uani 1 1 d . U . . .
F22 F 0.2474(6) 0.2501(5) 0.3901(5) 0.103(4) Uani 1 1 d . U . . .
F23 F 0.2420(5) 0.1752(4) 0.3276(5) 0.091(3) Uani 1 1 d . U . . .
F24 F 0.3397(4) 0.1629(3) 0.3993(4) 0.063(2) Uani 1 1 d . . . . .
F25 F 0.3705(5) 0.1809(4) 0.3113(5) 0.095(4) Uani 1 1 d . . . . .
F26 F 0.3722(6) 0.2714(3) 0.4347(3) 0.080(3) Uani 1 1 d . . . . .
F27 F 0.4489(4) 0.2288(3) 0.3871(4) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.2760(10) 0.2224(8) 0.3423(9) 0.083(4) Uani 1 1 d . U . . .
C22 C 0.3425(9) 0.2074(7) 0.3623(8) 0.070(4) Uani 1 1 d . U . . .
C23 C 0.3912(7) 0.2585(5) 0.3839(6) 0.038(3) Uani 1 1 d . . . . .
C24 C 0.3967(5) 0.3137(5) 0.3452(5) 0.026(2) Uani 1 1 d . . . . .
C25 C 0.3769(6) 0.3707(5) 0.3593(5) 0.027(3) Uani 1 1 d . . . . .
C26 C 0.3747(6) 0.4193(5) 0.3199(5) 0.028(3) Uani 1 1 d . . . . .
C27 C 0.3464(6) 0.4736(5) 0.3476(5) 0.033(3) Uani 1 1 d . . . . .
C28 C 0.2719(6) 0.4575(6) 0.3550(5) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.252698 0.441526 0.319976 0.045 Uiso 1 1 calc R U . . .
H28B H 0.246120 0.493493 0.367327 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2737(6) 0.4068(6) 0.4017(6) 0.043(3) Uani 1 1 d . . . . .
H29A H 0.250220 0.420497 0.435689 0.051 Uiso 1 1 calc R U . . .
H29B H 0.253445 0.368366 0.388279 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3488(6) 0.3985(5) 0.4129(5) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.3580(7) 0.5342(5) 0.3167(5) 0.041(3) Uani 1 1 d . . . . .
H31A H 0.405036 0.545168 0.318793 0.062 Uiso 1 1 calc R U . . .
H31B H 0.331369 0.566443 0.334109 0.062 Uiso 1 1 calc R U . . .
H31C H 0.344965 0.529740 0.277547 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3747(6) 0.4662(5) 0.4073(6) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.4502(7) 0.4686(6) 0.4085(5) 0.044(3) Uani 1 1 d . . . . .
H33A H 0.465065 0.510218 0.400293 0.066 Uiso 1 1 calc R U . . .
H33B H 0.468120 0.440506 0.380539 0.066 Uiso 1 1 calc R U . . .
H33C H 0.465971 0.456607 0.445619 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3465(8) 0.5084(6) 0.4496(5) 0.048(4) Uani 1 1 d . . . . .
H34A H 0.360903 0.495772 0.486875 0.072 Uiso 1 1 calc R U . . .
H34B H 0.297968 0.507258 0.447627 0.072 Uiso 1 1 calc R U . . .
H34C H 0.361939 0.550034 0.442203 0.072 Uiso 1 1 calc R U . . .
F41 F 0.4601(10) 0.5024(6) -0.0178(6) 0.0689(19) Uani 0.69(2) 1 d D . P B 1
F42 F 0.5187(8) 0.4911(6) 0.0623(8) 0.0689(19) Uani 0.69(2) 1 d D . P B 1
F43 F 0.4326(10) 0.4297(6) 0.0370(7) 0.0689(19) Uani 0.69(2) 1 d D . P B 1
F44 F 0.4329(11) 0.5855(8) 0.0569(7) 0.0689(19) Uani 0.69(2) 1 d D U P B 1
F45 F 0.3502(8) 0.5197(7) 0.0416(7) 0.0689(19) Uani 0.69(2) 1 d D U P B 1
C41 C 0.4548(15) 0.4870(10) 0.0347(10) 0.080(7) Uani 0.69(2) 1 d D U P B 1
C42 C 0.4149(13) 0.5281(9) 0.0690(9) 0.067(5) Uani 0.69(2) 1 d D U P B 1
F41B F 0.489(2) 0.5103(14) -0.0025(13) 0.0689(19) Uani 0.31(2) 1 d D . P B 2
F42B F 0.5223(15) 0.5017(14) 0.0892(16) 0.0689(19) Uani 0.31(2) 1 d D . P B 2
F43B F 0.464(2) 0.4327(13) 0.0474(14) 0.0689(19) Uani 0.31(2) 1 d D . P B 2
F44B F 0.432(3) 0.5873(16) 0.0691(16) 0.0689(19) Uani 0.31(2) 1 d D . P B 2
F45B F 0.3649(17) 0.5136(16) 0.0279(14) 0.0689(19) Uani 0.31(2) 1 d D . P B 2
C41B C 0.472(2) 0.4932(17) 0.0474(16) 0.080(7) Uani 0.31(2) 1 d D U P B 2
C42B C 0.4158(18) 0.5275(17) 0.0703(18) 0.067(5) Uani 0.31(2) 1 d D . P B 2
F46 F 0.3512(4) 0.5563(3) 0.1436(3) 0.051(2) Uani 1 1 d . . . . .
F47 F 0.4538(4) 0.5386(3) 0.1606(4) 0.060(2) Uani 1 1 d . . . . .
C43 C 0.4018(7) 0.5185(6) 0.1319(5) 0.037(3) Uani 1 1 d . . . . .
C44 C 0.3859(6) 0.4517(5) 0.1501(5) 0.031(3) Uani 1 1 d . . . . .
C45 C 0.3230(6) 0.4303(5) 0.1496(5) 0.030(3) Uani 1 1 d . . . . .
C46 C 0.3098(6) 0.3689(5) 0.1664(5) 0.028(3) Uani 1 1 d . . . . .
C47 C 0.2331(6) 0.3598(6) 0.1580(5) 0.037(3) Uani 1 1 d . . . . .
C48 C 0.2041(6) 0.3994(6) 0.2053(5) 0.045(3) Uani 1 1 d . . . . .
H48A H 0.226355 0.390622 0.241194 0.054 Uiso 1 1 calc R U . . .
H48B H 0.155913 0.392100 0.209535 0.054 Uiso 1 1 calc R U . . .
C49 C 0.2178(7) 0.4656(6) 0.1863(6) 0.049(3) Uani 1 1 d . . . . .
H49A H 0.175792 0.487922 0.179773 0.058 Uiso 1 1 calc R U . . .
H49B H 0.244114 0.487896 0.214581 0.058 Uiso 1 1 calc R U . . .
C50 C 0.2560(6) 0.4585(6) 0.1332(5) 0.040(3) Uani 1 1 d . . . . .
C51 C 0.2109(7) 0.2939(6) 0.1581(5) 0.044(3) Uani 1 1 d . . . . .
H51A H 0.226801 0.273874 0.192126 0.067 Uiso 1 1 calc R U . . .
H51B H 0.229179 0.273017 0.125414 0.067 Uiso 1 1 calc R U . . .
H51C H 0.162413 0.292173 0.156914 0.067 Uiso 1 1 calc R U . . .
C52 C 0.2225(6) 0.4003(6) 0.1067(5) 0.039(3) Uani 1 1 d . . . . .
C53 C 0.1462(7) 0.4108(8) 0.0944(7) 0.067(5) Uani 1 1 d . . . . .
H53A H 0.140744 0.446684 0.070444 0.100 Uiso 1 1 calc R U . . .
H53B H 0.122480 0.417238 0.129562 0.100 Uiso 1 1 calc R U . . .
H53C H 0.128029 0.374796 0.075441 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2544(7) 0.3769(7) 0.0541(5) 0.045(3) Uani 1 1 d . . . . .
H54A H 0.300688 0.366187 0.061727 0.068 Uiso 1 1 calc R U . . .
H54B H 0.252707 0.408591 0.025347 0.068 Uiso 1 1 calc R U . . .
H54C H 0.230528 0.340625 0.041135 0.068 Uiso 1 1 calc R U . . .
C61 C 0.5449(5) 0.2227(5) 0.2730(5) 0.028(3) Uani 1 1 d . . . . .
H61 H 0.500789 0.207706 0.273802 0.034 Uiso 1 1 calc R U . . .
C62 C 0.5952(5) 0.1836(5) 0.2837(6) 0.034(3) Uani 1 1 d . . . . .
H62 H 0.587038 0.141511 0.290426 0.041 Uiso 1 1 calc R U . . .
C63 C 0.6588(5) 0.2068(4) 0.2844(5) 0.028(2) Uani 1 1 d . . . . .
H63 H 0.695122 0.180483 0.291951 0.034 Uiso 1 1 calc R U . . .
C64 C 0.6177(5) 0.3020(4) 0.2631(4) 0.017(2) Uani 1 1 d . U . . .
C65 C 0.6328(5) 0.3661(4) 0.2514(4) 0.019(2) Uani 1 1 d . U . . .
C66 C 0.7138(6) 0.4339(5) 0.2234(5) 0.038(3) Uani 1 1 d . U . . .
H66 H 0.758850 0.441516 0.214048 0.046 Uiso 1 1 calc R U . . .
C67 C 0.6686(6) 0.4816(5) 0.2200(7) 0.050(4) Uani 1 1 d . . . . .
C68 C 0.6041(6) 0.4682(5) 0.2344(6) 0.042(3) Uani 1 1 d . . . . .
H68 H 0.571089 0.499070 0.232317 0.050 Uiso 1 1 calc R U . . .
C69 C 0.6880(8) 0.5448(6) 0.2004(9) 0.083(7) Uani 1 1 d . . . . .
H69A H 0.668751 0.552394 0.163480 0.125 Uiso 1 1 calc R U . . .
H69B H 0.736407 0.547665 0.198056 0.125 Uiso 1 1 calc R U . . .
H69C H 0.671405 0.575236 0.226840 0.125 Uiso 1 1 calc R U . . .
F71 F 0.8877(11) 0.1664(10) 0.3489(7) 0.069(2) Uani 0.682(15) 1 d D . P C 1
F72 F 0.8931(8) 0.1973(8) 0.4343(7) 0.069(2) Uani 0.682(15) 1 d D . P C 1
F73 F 0.9136(6) 0.1054(7) 0.4160(7) 0.069(2) Uani 0.682(15) 1 d D . P C 1
C71 C 0.8755(13) 0.1466(9) 0.3991(9) 0.049(5) Uani 0.682(15) 1 d D . P C 1
F71B F 0.897(3) 0.158(2) 0.3580(15) 0.069(2) Uani 0.318(15) 1 d D . P C 2
F72B F 0.8835(18) 0.2221(14) 0.4261(15) 0.069(2) Uani 0.318(15) 1 d D . P C 2
F73B F 0.9170(13) 0.1366(15) 0.4475(14) 0.069(2) Uani 0.318(15) 1 d D . P C 2
C71B C 0.881(3) 0.1582(17) 0.4103(18) 0.049(5) Uani 0.318(15) 1 d D . P C 2
F74 F 0.7769(4) 0.1175(3) 0.3596(3) 0.0462(19) Uani 1 1 d . . . . .
F75 F 0.8013(4) 0.0847(3) 0.4452(3) 0.052(2) Uani 1 1 d . . . . .
F76 F 0.7786(4) 0.1897(3) 0.4885(3) 0.052(2) Uani 1 1 d . . . . .
F77 F 0.6955(3) 0.1505(3) 0.4393(3) 0.0491(19) Uani 1 1 d . . . . .
C72 C 0.8025(7) 0.1346(6) 0.4104(6) 0.045(3) Uani 1 1 d . . . . .
C73 C 0.7568(6) 0.1795(6) 0.4348(6) 0.044(3) Uani 1 1 d . . . . .
C74 C 0.7451(6) 0.2392(6) 0.4026(5) 0.037(3) Uani 1 1 d . . . . .
C75 C 0.7003(6) 0.2808(6) 0.4235(5) 0.037(3) Uani 1 1 d . . . . .
C76 C 0.6868(6) 0.3371(5) 0.3965(5) 0.028(3) Uani 1 1 d . . . . .
C77 C 0.6316(6) 0.3668(6) 0.4302(5) 0.035(3) Uani 1 1 d . . . . .
C78 C 0.5703(6) 0.3276(5) 0.4166(5) 0.034(3) Uani 1 1 d . . . . .
H78A H 0.566160 0.320753 0.375975 0.040 Uiso 1 1 calc R U . . .
H78B H 0.529242 0.347104 0.430564 0.040 Uiso 1 1 calc R U . . .
C79 C 0.5846(7) 0.2666(6) 0.4481(6) 0.046(4) Uani 1 1 d . . . . .
H79A H 0.551257 0.259089 0.477563 0.055 Uiso 1 1 calc R U . . .
H79B H 0.585121 0.231557 0.422046 0.055 Uiso 1 1 calc R U . . .
C80 C 0.6538(7) 0.2777(7) 0.4734(6) 0.046(4) Uani 1 1 d . . . . .
C81 C 0.6237(7) 0.4349(5) 0.4186(5) 0.041(3) Uani 1 1 d . . . . .
H81A H 0.661660 0.457024 0.434178 0.061 Uiso 1 1 calc R U . . .
H81B H 0.582775 0.449632 0.435989 0.061 Uiso 1 1 calc R U . . .
H81C H 0.621659 0.441710 0.378264 0.061 Uiso 1 1 calc R U . . .
C82 C 0.6507(7) 0.3463(7) 0.4905(5) 0.045(3) Uani 1 1 d . . . . .
C83 C 0.7162(8) 0.3732(9) 0.5100(7) 0.077(5) Uani 1 1 d . . . . .
H83A H 0.714602 0.417794 0.506672 0.115 Uiso 1 1 calc R U . . .
H83B H 0.752288 0.357273 0.486903 0.115 Uiso 1 1 calc R U . . .
H83C H 0.723812 0.362005 0.549050 0.115 Uiso 1 1 calc R U . . .
C84 C 0.5991(9) 0.3617(7) 0.5317(6) 0.068(5) Uani 1 1 d . . . . .
H84A H 0.605308 0.336891 0.565336 0.101 Uiso 1 1 calc R U . . .
H84B H 0.555236 0.353444 0.515828 0.101 Uiso 1 1 calc R U . . .
H84C H 0.602373 0.405052 0.541474 0.101 Uiso 1 1 calc R U . . .
F91 F 0.9087(7) 0.4621(7) 0.0494(8) 0.094(3) Uani 0.721(11) 1 d D . P D 1
F92 F 0.9921(8) 0.4071(8) 0.0513(7) 0.094(3) Uani 0.721(11) 1 d D . P D 1
F93 F 0.9948(9) 0.4817(8) 0.0996(8) 0.094(3) Uani 0.721(11) 1 d D . P D 1
F94 F 0.9792(7) 0.3649(7) 0.1511(7) 0.079(5) Uani 0.721(11) 1 d D . P D 1
F95 F 0.9059(10) 0.4397(8) 0.1711(8) 0.101(6) Uani 0.721(11) 1 d D U P D 1
C91 C 0.9497(13) 0.4427(12) 0.0844(9) 0.080(7) Uani 0.721(11) 1 d D . P D 1
C92 C 0.9265(12) 0.4012(10) 0.1299(9) 0.063(5) Uani 0.721(11) 1 d D . P D 1
F91B F 0.9026(17) 0.4926(16) 0.0991(18) 0.094(3) Uani 0.279(11) 1 d D . P D 2
F92B F 0.962(2) 0.4368(19) 0.0468(15) 0.094(3) Uani 0.279(11) 1 d D . P D 2
F93B F 1.004(2) 0.473(2) 0.1194(17) 0.094(3) Uani 0.279(11) 1 d D . P D 2
F94B F 0.9780(19) 0.3509(18) 0.1170(16) 0.079(5) Uani 0.279(11) 1 d D . P D 2
F95B F 0.934(3) 0.411(2) 0.1834(17) 0.101(6) Uani 0.279(11) 1 d D U P D 2
C91B C 0.947(2) 0.4536(18) 0.102(2) 0.080(7) Uani 0.279(11) 1 d D . P D 2
C92B C 0.928(2) 0.3942(17) 0.1290(19) 0.063(5) Uani 0.279(11) 1 d D . P D 2
F96 F 0.8843(5) 0.3299(4) 0.0683(3) 0.076(3) Uani 1 1 d . . . . .
F97 F 0.8164(4) 0.3941(5) 0.1052(4) 0.074(3) Uani 1 1 d . . . . .
C93 C 0.8694(7) 0.3591(7) 0.1162(6) 0.050(4) Uani 1 1 d . . . . .
C94 C 0.8500(6) 0.3137(6) 0.1628(5) 0.037(3) Uani 1 1 d . . . . .
C95 C 0.8637(6) 0.2517(6) 0.1586(6) 0.038(3) Uani 1 1 d . . . . .
C96 C 0.8350(6) 0.2104(5) 0.1984(5) 0.027(3) Uani 1 1 d . . . . .
C97 C 0.8516(6) 0.1457(5) 0.1794(5) 0.029(3) Uani 1 1 d . . . . .
C98 C 0.8087(6) 0.1402(6) 0.1230(5) 0.043(3) Uani 1 1 d . . . . .
H98A H 0.808403 0.097583 0.109264 0.052 Uiso 1 1 calc R U . . .
H98B H 0.762405 0.153409 0.129494 0.052 Uiso 1 1 calc R U . . .
C99 C 0.8431(7) 0.1824(7) 0.0812(5) 0.047(3) Uani 1 1 d . . . . .
H99A H 0.812009 0.213286 0.066211 0.056 Uiso 1 1 calc R U . . .
H99B H 0.862337 0.158966 0.049773 0.056 Uiso 1 1 calc R U . . .
C100 C 0.8979(7) 0.2125(6) 0.1167(6) 0.049(4) Uani 1 1 d . . . . .
C101 C 0.8408(6) 0.0964(5) 0.2199(6) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.867391 0.104091 0.253348 0.062 Uiso 1 1 calc R U . . .
H10B H 0.854035 0.057374 0.203285 0.062 Uiso 1 1 calc R U . . .
H10C H 0.793775 0.094827 0.229977 0.062 Uiso 1 1 calc R U . . .
C102 C 0.9222(7) 0.1579(6) 0.1542(6) 0.046(3) Uani 1 1 d . . . . .
C103 C 0.9722(6) 0.1761(7) 0.1980(6) 0.058(4) Uani 1 1 d . . . . .
H10D H 0.976066 0.143468 0.225782 0.087 Uiso 1 1 calc R U . . .
H10E H 0.957472 0.213730 0.216416 0.087 Uiso 1 1 calc R U . . .
H10F H 1.015332 0.183002 0.180414 0.087 Uiso 1 1 calc R U . . .
C104 C 0.9479(8) 0.1045(7) 0.1205(6) 0.061(4) Uani 1 1 d . . . . .
H10G H 0.991033 0.115002 0.104377 0.091 Uiso 1 1 calc R U . . .
H10H H 0.916534 0.095000 0.090552 0.091 Uiso 1 1 calc R U . . .
H10I H 0.952800 0.068851 0.144892 0.091 Uiso 1 1 calc R U . . .
F111 F 0.9068(6) 0.5213(6) 0.4198(6) 0.115(3) Uani 0.874(9) 1 d D . P E 1
F112 F 0.7974(7) 0.5467(6) 0.4475(5) 0.115(3) Uani 0.874(9) 1 d D . P E 1
F113 F 0.8186(7) 0.4550(5) 0.4226(6) 0.115(3) Uani 0.874(9) 1 d D . P E 1
F114 F 0.8402(9) 0.5929(5) 0.3573(7) 0.125(7) Uani 0.874(9) 1 d D . P E 1
F115 F 0.7576(5) 0.5164(5) 0.3533(7) 0.098(5) Uani 0.874(9) 1 d D . P E 1
C111 C 0.8407(10) 0.5116(9) 0.4209(9) 0.138(11) Uani 0.874(9) 1 d D U P E 1
C112 C 0.8265(9) 0.5282(8) 0.3606(9) 0.103(8) Uani 0.874(9) 1 d D U P E 1
F211 F 0.962(2) 0.497(3) 0.400(3) 0.115(3) Uani 0.126(9) 1 d D . P E 2
F212 F 0.888(4) 0.536(3) 0.4609(15) 0.115(3) Uani 0.126(9) 1 d D . P E 2
F213 F 0.874(4) 0.444(3) 0.431(3) 0.115(3) Uani 0.126(9) 1 d D . P E 2
F214 F 0.871(5) 0.586(3) 0.374(5) 0.125(7) Uani 0.126(9) 1 d D . P E 2
F215 F 0.794(3) 0.508(4) 0.391(4) 0.098(5) Uani 0.126(9) 1 d D . P E 2
C211 C 0.902(3) 0.497(2) 0.4223(12) 0.138(11) Uani 0.126(9) 1 d D U P E 2
C212 C 0.862(3) 0.521(3) 0.3738(12) 0.103(8) Uani 0.126(9) 1 d D U P E 2
F116 F 0.9343(4) 0.5252(3) 0.3116(4) 0.074(3) Uani 1 1 d . . . . .
F117 F 0.8414(4) 0.5183(3) 0.2692(4) 0.075(3) Uani 1 1 d . . . . .
C113 C 0.8754(6) 0.5001(5) 0.3158(6) 0.040(3) Uani 1 1 d D . . . .
C114 C 0.8776(6) 0.4310(6) 0.3157(6) 0.039(3) Uani 1 1 d . . . . .
C115 C 0.9356(6) 0.3986(6) 0.3292(6) 0.041(3) Uani 1 1 d . . . . .
C116 C 0.9408(6) 0.3345(5) 0.3215(5) 0.034(3) Uani 1 1 d . . . . .
C117 C 1.0124(5) 0.3175(7) 0.3345(6) 0.041(3) Uani 1 1 d . . . . .
C118 C 1.0512(6) 0.3447(6) 0.2841(7) 0.052(3) Uani 1 1 d . . . . .
H11D H 1.097610 0.330168 0.283645 0.062 Uiso 1 1 calc R U . . .
H11E H 1.029720 0.333826 0.248320 0.062 Uiso 1 1 calc R U . . .
C119 C 1.0479(7) 0.4147(7) 0.2945(7) 0.059(4) Uani 1 1 d . . . . .
H11F H 1.092621 0.431622 0.301652 0.071 Uiso 1 1 calc R U . . .
H11G H 1.027980 0.436125 0.262318 0.071 Uiso 1 1 calc R U . . .
C120 C 1.0032(6) 0.4202(6) 0.3471(7) 0.049(4) Uani 1 1 d . . . . .
C121 C 1.0245(6) 0.2505(6) 0.3435(7) 0.054(4) Uani 1 1 d . . . . .
H12A H 1.001994 0.237257 0.377640 0.081 Uiso 1 1 calc R U . . .
H12B H 1.072199 0.243112 0.347037 0.081 Uiso 1 1 calc R U . . .
H12C H 1.007136 0.227462 0.311637 0.081 Uiso 1 1 calc R U . . .
C122 C 1.0256(6) 0.3627(6) 0.3819(6) 0.041(3) Uani 1 1 d . . . . .
C123 C 1.0981(7) 0.3657(7) 0.3996(7) 0.065(5) Uani 1 1 d . . . . .
H12D H 1.105832 0.403247 0.420771 0.097 Uiso 1 1 calc R U . . .
H12E H 1.126397 0.365353 0.366397 0.097 Uiso 1 1 calc R U . . .
H12F H 1.108582 0.330291 0.422999 0.097 Uiso 1 1 calc R U . . .
C124 C 0.9830(7) 0.3526(7) 0.4327(6) 0.058(4) Uani 1 1 d . . . . .
H12G H 0.994162 0.313141 0.449599 0.087 Uiso 1 1 calc R U . . .
H12H H 0.936187 0.352635 0.421801 0.087 Uiso 1 1 calc R U . . .
H12I H 0.990980 0.385274 0.459745 0.087 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 O3 2.207(7) . ?
Yb1 O5 2.229(7) . ?
Yb1 O1 2.247(7) . ?
Yb1 O6 2.293(7) . ?
Yb1 O7 2.294(7) . ?
Yb1 O4 2.345(8) . ?
Yb1 O2 2.345(7) . ?
Yb1 N1 2.670(9) . ?
Yb1 C44 3.187(11) . ?
Yb1 C46 3.188(11) . ?
Yb2 O75 2.218(8) . ?
Yb2 O71 2.236(8) . ?
Yb2 O73 2.250(8) . ?
Yb2 O74 2.309(8) . ?
Yb2 O76 2.314(8) . ?
Yb2 O72 2.336(8) . ?
Yb2 N2 2.541(8) . ?
Yb2 N3 2.570(9) . ?
O1 C4 1.278(14) . ?
O2 C6 1.247(13) . ?
O3 C24 1.299(13) . ?
O4 C26 1.263(14) . ?
O5 C44 1.279(13) . ?
O6 C46 1.213(12) . ?
O7 N4 1.316(11) . ?
O71 C74 1.295(14) . ?
O72 C76 1.278(13) . ?
O73 C94 1.246(14) . ?
O74 C96 1.246(13) . ?
O75 C114 1.275(15) . ?
O76 C116 1.265(14) . ?
N1 C64 1.337(13) . ?
N1 C61 1.350(12) . ?
N2 C64 1.334(12) . ?
N2 C63 1.360(12) . ?
N3 C66 1.323(13) . ?
N3 C65 1.347(13) . ?
N4 C65 1.345(13) . ?
N4 C68 1.354(14) . ?
F1 C1 1.45(3) . ?
F2 C1 1.33(3) . ?
F3 C1 1.31(2) . ?
F4 C2 1.35(3) . ?
F5 C2 1.50(3) . ?
C1 C2 1.44(3) . ?
C2 C3 1.48(4) . ?
F1B C1B 1.46(3) . ?
F2B C1B 1.33(3) . ?
F3B C1B 1.32(3) . ?
F4B C2B 1.35(3) . ?
F5B C2B 1.50(3) . ?
C1B C2B 1.43(3) . ?
C2B C3 1.61(4) . ?
F6 C3 1.340(16) . ?
F7 C3 1.294(19) . ?
C3 C4 1.545(19) . ?
C4 C5 1.351(18) . ?
C5 C6 1.449(17) . ?
C5 C10 1.514(18) . ?
C6 C7 1.493(16) . ?
C7 C11 1.53(2) . ?
C7 C8 1.565(17) . ?
C7 C12 1.58(2) . ?
C8 C9 1.51(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.549(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.54(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.52(2) . ?
C12 C13 1.63(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F21 C21 1.350(19) . ?
F22 C21 1.42(2) . ?
F23 C21 1.289(19) . ?
F24 C22 1.320(18) . ?
F25 C22 1.47(2) . ?
F26 C23 1.308(14) . ?
F27 C23 1.335(15) . ?
C21 C22 1.46(3) . ?
C22 C23 1.58(2) . ?
C23 C24 1.529(16) . ?
C24 C25 1.354(15) . ?
C25 C26 1.423(16) . ?
C25 C30 1.532(16) . ?
C26 C27 1.476(15) . ?
C27 C31 1.538(16) . ?
C27 C32 1.549(18) . ?
C27 C28 1.554(17) . ?
C28 C29 1.576(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.550(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.578(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.486(16) . ?
C32 C33 1.525(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F41 C41 1.31(2) . ?
F42 C41 1.45(3) . ?
F43 C41 1.34(2) . ?
F44 C42 1.339(19) . ?
F45 C42 1.47(2) . ?
C41 C42 1.46(3) . ?
C42 C43 1.54(2) . ?
F41B C41B 1.30(3) . ?
F42B C41B 1.45(3) . ?
F43B C41B 1.34(3) . ?
F44B C42B 1.35(2) . ?
F45B C42B 1.48(3) . ?
C41B C42B 1.46(3) . ?
C42B C43 1.52(4) . ?
F46 C43 1.344(14) . ?
F47 C43 1.328(15) . ?
C43 C44 1.561(17) . ?
C44 C45 1.352(16) . ?
C45 C46 1.431(16) . ?
C45 C50 1.539(16) . ?
C46 C47 1.573(16) . ?
C47 C51 1.512(17) . ?
C47 C52 1.531(17) . ?
C47 C48 1.544(17) . ?
C48 C49 1.545(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.496(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.576(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.506(17) . ?
C52 C53 1.586(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.353(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(14) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.465(13) . ?
C66 C67 1.389(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(17) . ?
C67 C69 1.514(17) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
F71 C71 1.30(2) . ?
F72 C71 1.44(2) . ?
F73 C71 1.254(19) . ?
C71 C72 1.52(3) . ?
F71B C71B 1.30(3) . ?
F72B C71B 1.45(3) . ?
F73B C71B 1.25(3) . ?
C71B C72 1.66(6) . ?
F74 C72 1.375(15) . ?
F75 C72 1.375(14) . ?
F76 C73 1.380(15) . ?
F77 C73 1.396(14) . ?
C72 C73 1.468(18) . ?
C73 C74 1.537(17) . ?
C74 C75 1.378(17) . ?
C75 C76 1.420(16) . ?
C75 C80 1.521(18) . ?
C76 C77 1.522(16) . ?
C77 C81 1.524(17) . ?
C77 C78 1.541(16) . ?
C77 C82 1.562(17) . ?
C78 C79 1.562(17) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.542(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C82 1.56(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.476(19) . ?
C82 C83 1.52(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
F91 C91 1.25(2) . ?
F92 C91 1.40(3) . ?
F93 C91 1.30(2) . ?
F94 C92 1.42(2) . ?
F95 C92 1.36(2) . ?
C91 C92 1.496(18) . ?
C92 C93 1.51(3) . ?
F91B C91B 1.24(3) . ?
F92B C91B 1.40(4) . ?
F93B C91B 1.30(3) . ?
F94B C92B 1.42(3) . ?
F95B C92B 1.36(3) . ?
C91B C92B 1.51(3) . ?
C92B C93 1.44(5) . ?
F96 C93 1.350(16) . ?
F97 C93 1.342(15) . ?
C93 C94 1.546(17) . ?
C94 C95 1.389(17) . ?
C95 C96 1.437(16) . ?
C95 C100 1.490(18) . ?
C96 C97 1.525(15) . ?
C97 C101 1.469(16) . ?
C97 C102 1.569(17) . ?
C97 C98 1.610(17) . ?
C98 C99 1.532(18) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.54(2) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C102 1.574(19) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.511(18) . ?
C102 C104 1.513(18) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
F111 C111 1.351(18) . ?
F112 C111 1.327(17) . ?
F113 C111 1.318(18) . ?
F114 C112 1.45(2) . ?
F115 C112 1.43(2) . ?
C111 C112 1.519(19) . ?
C112 C113 1.585(16) . ?
F211 C211 1.31(2) . ?
F212 C211 1.30(2) . ?
F213 C211 1.30(2) . ?
F214 C212 1.44(3) . ?
F215 C212 1.45(3) . ?
C211 C212 1.52(2) . ?
C212 C113 1.49(3) . ?
F116 C113 1.314(14) . ?
F117 C113 1.369(15) . ?
C113 C114 1.513(17) . ?
C114 C115 1.406(18) . ?
C115 C116 1.419(17) . ?
C115 C120 1.507(18) . ?
C116 C117 1.524(15) . ?
C117 C121 1.503(19) . ?
C117 C122 1.531(18) . ?
C117 C118 1.560(19) . ?
C118 C119 1.553(18) . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C119 C120 1.55(2) . ?
C119 H11F 0.9900 . ?
C119 H11G 0.9900 . ?
C120 C122 1.577(19) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 C124 1.507(19) . ?
C122 C123 1.525(17) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Yb1 O5 147.4(3) . . ?
O3 Yb1 O1 85.9(3) . . ?
O5 Yb1 O1 116.4(3) . . ?
O3 Yb1 O6 87.4(3) . . ?
O5 Yb1 O6 76.9(3) . . ?
O1 Yb1 O6 75.2(3) . . ?
O3 Yb1 O7 90.9(3) . . ?
O5 Yb1 O7 88.0(3) . . ?
O1 Yb1 O7 136.6(3) . . ?
O6 Yb1 O7 148.0(3) . . ?
O3 Yb1 O4 74.6(3) . . ?
O5 Yb1 O4 74.1(3) . . ?
O1 Yb1 O4 146.3(3) . . ?
O6 Yb1 O4 76.7(3) . . ?
O7 Yb1 O4 72.0(3) . . ?
O3 Yb1 O2 139.6(2) . . ?
O5 Yb1 O2 71.9(3) . . ?
O1 Yb1 O2 75.8(3) . . ?
O6 Yb1 O2 120.9(3) . . ?
O7 Yb1 O2 79.2(3) . . ?
O4 Yb1 O2 135.8(3) . . ?
O3 Yb1 N1 71.3(3) . . ?
O5 Yb1 N1 135.8(3) . . ?
O1 Yb1 N1 72.7(3) . . ?
O6 Yb1 N1 142.3(3) . . ?
O7 Yb1 N1 65.4(3) . . ?
O4 Yb1 N1 123.8(3) . . ?
O2 Yb1 N1 69.0(3) . . ?
O3 Yb1 C44 131.0(3) . . ?
O5 Yb1 C44 18.3(3) . . ?
O1 Yb1 C44 117.3(3) . . ?
O6 Yb1 C44 61.5(3) . . ?
O7 Yb1 C44 97.2(3) . . ?
O4 Yb1 C44 62.5(3) . . ?
O2 Yb1 C44 89.3(3) . . ?
N1 Yb1 C44 153.7(3) . . ?
O3 Yb1 C46 98.8(3) . . ?
O5 Yb1 C46 60.7(3) . . ?
O1 Yb1 C46 89.2(3) . . ?
O6 Yb1 C46 17.4(3) . . ?
O7 Yb1 C46 134.0(3) . . ?
O4 Yb1 C46 67.6(3) . . ?
O2 Yb1 C46 116.3(3) . . ?
N1 Yb1 C46 159.6(3) . . ?
C44 Yb1 C46 44.4(3) . . ?
O75 Yb2 O71 118.8(3) . . ?
O75 Yb2 O73 79.4(3) . . ?
O71 Yb2 O73 150.7(3) . . ?
O75 Yb2 O74 146.6(3) . . ?
O71 Yb2 O74 79.7(3) . . ?
O73 Yb2 O74 74.0(3) . . ?
O75 Yb2 O76 76.5(3) . . ?
O71 Yb2 O76 78.5(3) . . ?
O73 Yb2 O76 84.7(3) . . ?
O74 Yb2 O76 81.1(3) . . ?
O75 Yb2 O72 73.1(3) . . ?
O71 Yb2 O72 75.9(3) . . ?
O73 Yb2 O72 133.3(3) . . ?
O74 Yb2 O72 140.3(3) . . ?
O76 Yb2 O72 123.0(3) . . ?
O75 Yb2 N2 134.0(3) . . ?
O71 Yb2 N2 78.9(3) . . ?
O73 Yb2 N2 105.5(3) . . ?
O74 Yb2 N2 73.8(3) . . ?
O76 Yb2 N2 148.7(3) . . ?
O72 Yb2 N2 71.1(3) . . ?
O75 Yb2 N3 78.2(3) . . ?
O71 Yb2 N3 133.1(3) . . ?
O73 Yb2 N3 70.0(3) . . ?
O74 Yb2 N3 110.4(3) . . ?
O76 Yb2 N3 146.9(3) . . ?
O72 Yb2 N3 68.0(3) . . ?
N2 Yb2 N3 62.0(3) . . ?
C4 O1 Yb1 135.6(8) . . ?
C6 O2 Yb1 131.2(8) . . ?
C24 O3 Yb1 137.2(7) . . ?
C26 O4 Yb1 131.0(7) . . ?
C44 O5 Yb1 128.5(7) . . ?
C46 O6 Yb1 128.2(7) . . ?
N4 O7 Yb1 122.6(6) . . ?
C74 O71 Yb2 135.7(8) . . ?
C76 O72 Yb2 131.4(7) . . ?
C94 O73 Yb2 136.5(7) . . ?
C96 O74 Yb2 130.1(7) . . ?
C114 O75 Yb2 137.3(8) . . ?
C116 O76 Yb2 130.8(7) . . ?
C64 N1 C61 116.6(9) . . ?
C64 N1 Yb1 125.8(6) . . ?
C61 N1 Yb1 116.7(7) . . ?
C64 N2 C63 117.4(8) . . ?
C64 N2 Yb2 121.6(6) . . ?
C63 N2 Yb2 120.7(7) . . ?
C66 N3 C65 119.8(9) . . ?
C66 N3 Yb2 117.6(7) . . ?
C65 N3 Yb2 117.0(6) . . ?
O7 N4 C65 121.8(9) . . ?
O7 N4 C68 117.5(9) . . ?
C65 N4 C68 120.7(9) . . ?
F3 C1 F2 106(3) . . ?
F3 C1 C2 120(3) . . ?
F2 C1 C2 115(3) . . ?
F3 C1 F1 108(3) . . ?
F2 C1 F1 106(2) . . ?
C2 C1 F1 102(3) . . ?
F4 C2 C1 110(3) . . ?
F4 C2 C3 110(3) . . ?
C1 C2 C3 126(2) . . ?
F4 C2 F5 108(3) . . ?
C1 C2 F5 96(2) . . ?
C3 C2 F5 104(3) . . ?
F3B C1B F2B 107(3) . . ?
F3B C1B C2B 119(3) . . ?
F2B C1B C2B 113(3) . . ?
F3B C1B F1B 107(3) . . ?
F2B C1B F1B 105(3) . . ?
C2B C1B F1B 105(3) . . ?
F4B C2B C1B 109(3) . . ?
F4B C2B F5B 100(3) . . ?
C1B C2B F5B 102(3) . . ?
F4B C2B C3 117(3) . . ?
C1B C2B C3 114(3) . . ?
F5B C2B C3 113(4) . . ?
F7 C3 F6 105.9(14) . . ?
F7 C3 C2 106(2) . . ?
F6 C3 C2 102.8(16) . . ?
F7 C3 C4 113.3(12) . . ?
F6 C3 C4 110.6(13) . . ?
C2 C3 C4 117.7(18) . . ?
F7 C3 C2B 113(2) . . ?
F6 C3 C2B 100.0(16) . . ?
C4 C3 C2B 113.1(19) . . ?
O1 C4 C5 127.6(11) . . ?
O1 C4 C3 109.6(12) . . ?
C5 C4 C3 122.8(12) . . ?
C4 C5 C6 121.4(11) . . ?
C4 C5 C10 134.5(12) . . ?
C6 C5 C10 104.1(12) . . ?
O2 C6 C5 128.1(11) . . ?
O2 C6 C7 124.3(12) . . ?
C5 C6 C7 107.6(11) . . ?
C6 C7 C11 115.8(11) . . ?
C6 C7 C8 104.6(10) . . ?
C11 C7 C8 114.4(11) . . ?
C6 C7 C12 98.4(11) . . ?
C11 C7 C12 119.7(12) . . ?
C8 C7 C12 101.4(11) . . ?
C9 C8 C7 104.9(11) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 103.2(12) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C5 C10 C12 100.8(11) . . ?
C5 C10 C9 105.9(11) . . ?
C12 C10 C9 103.0(14) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C10 116.0(15) . . ?
C14 C12 C7 114.0(13) . . ?
C10 C12 C7 93.4(11) . . ?
C14 C12 C13 107.1(12) . . ?
C10 C12 C13 114.9(13) . . ?
C7 C12 C13 111.2(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F23 C21 F21 108.6(17) . . ?
F23 C21 F22 110.3(16) . . ?
F21 C21 F22 108.3(14) . . ?
F23 C21 C22 113.4(15) . . ?
F21 C21 C22 114.1(16) . . ?
F22 C21 C22 101.7(17) . . ?
F24 C22 C21 110.3(14) . . ?
F24 C22 F25 106.5(13) . . ?
C21 C22 F25 99.7(16) . . ?
F24 C22 C23 109.3(14) . . ?
C21 C22 C23 121.4(14) . . ?
F25 C22 C23 108.4(12) . . ?
F26 C23 F27 107.9(12) . . ?
F26 C23 C24 114.4(10) . . ?
F27 C23 C24 111.0(10) . . ?
F26 C23 C22 106.1(12) . . ?
F27 C23 C22 102.5(10) . . ?
C24 C23 C22 114.1(12) . . ?
O3 C24 C25 125.3(10) . . ?
O3 C24 C23 110.7(10) . . ?
C25 C24 C23 124.0(10) . . ?
C24 C25 C26 122.4(11) . . ?
C24 C25 C30 133.2(11) . . ?
C26 C25 C30 104.3(10) . . ?
O4 C26 C25 127.0(11) . . ?
O4 C26 C27 124.4(11) . . ?
C25 C26 C27 108.6(10) . . ?
C26 C27 C31 114.9(10) . . ?
C26 C27 C32 100.9(9) . . ?
C31 C27 C32 118.6(11) . . ?
C26 C27 C28 104.0(10) . . ?
C31 C27 C28 113.5(10) . . ?
C32 C27 C28 103.0(10) . . ?
C27 C28 C29 102.7(9) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C28 103.2(10) . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C25 C30 C29 105.2(10) . . ?
C25 C30 C32 100.4(10) . . ?
C29 C30 C32 101.4(10) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 110.3(11) . . ?
C34 C32 C27 115.1(11) . . ?
C33 C32 C27 112.5(11) . . ?
C34 C32 C30 113.6(11) . . ?
C33 C32 C30 111.1(10) . . ?
C27 C32 C30 93.2(9) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F41 C41 F43 108.0(19) . . ?
F41 C41 F42 111(2) . . ?
F43 C41 F42 110(2) . . ?
F41 C41 C42 115(2) . . ?
F43 C41 C42 111.8(19) . . ?
F42 C41 C42 101.3(19) . . ?
F44 C42 C41 107.8(18) . . ?
F44 C42 F45 105.1(18) . . ?
C41 C42 F45 99.2(18) . . ?
F44 C42 C43 112.7(16) . . ?
C41 C42 C43 124.0(18) . . ?
F45 C42 C43 105.5(17) . . ?
F41B C41B F43B 109(3) . . ?
F41B C41B F42B 114(3) . . ?
F43B C41B F42B 102(3) . . ?
F41B C41B C42B 114(3) . . ?
F43B C41B C42B 115(3) . . ?
F42B C41B C42B 103(3) . . ?
F44B C42B C41B 108(3) . . ?
F44B C42B F45B 111(3) . . ?
C41B C42B F45B 100(3) . . ?
F44B C42B C43 101(3) . . ?
C41B C42B C43 116(3) . . ?
F45B C42B C43 121(3) . . ?
F47 C43 F46 106.7(10) . . ?
F47 C43 C42B 108.3(18) . . ?
F46 C43 C42B 105.4(16) . . ?
F47 C43 C44 109.2(10) . . ?
F46 C43 C44 111.3(10) . . ?
C42B C43 C44 115.6(17) . . ?
F47 C43 C42 109.0(14) . . ?
F46 C43 C42 104.4(12) . . ?
C44 C43 C42 115.8(12) . . ?
O5 C44 C45 127.7(11) . . ?
O5 C44 C43 111.1(11) . . ?
C45 C44 C43 121.1(11) . . ?
O5 C44 Yb1 33.2(5) . . ?
C45 C44 Yb1 98.0(8) . . ?
C43 C44 Yb1 139.1(8) . . ?
C44 C45 C46 120.0(11) . . ?
C44 C45 C50 133.4(11) . . ?
C46 C45 C50 106.6(10) . . ?
O6 C46 C45 130.4(11) . . ?
O6 C46 C47 123.9(11) . . ?
C45 C46 C47 105.4(10) . . ?
O6 C46 Yb1 34.4(5) . . ?
C45 C46 Yb1 96.1(7) . . ?
C47 C46 Yb1 156.3(8) . . ?
C51 C47 C52 120.9(11) . . ?
C51 C47 C48 115.0(11) . . ?
C52 C47 C48 102.2(10) . . ?
C51 C47 C46 114.3(10) . . ?
C52 C47 C46 99.7(10) . . ?
C48 C47 C46 102.0(10) . . ?
C47 C48 C49 104.1(10) . . ?
C47 C48 H48A 110.9 . . ?
C49 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
C49 C48 H48B 110.9 . . ?
H48A C48 H48B 109.0 . . ?
C50 C49 C48 104.2(11) . . ?
C50 C49 H49A 110.9 . . ?
C48 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C49 C50 C45 106.1(10) . . ?
C49 C50 C52 101.9(11) . . ?
C45 C50 C52 98.9(10) . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C47 114.5(11) . . ?
C54 C52 C50 115.5(11) . . ?
C47 C52 C50 94.9(9) . . ?
C54 C52 C53 107.9(11) . . ?
C47 C52 C53 111.7(11) . . ?
C50 C52 C53 112.0(11) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C61 C62 122.7(10) . . ?
N1 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C61 C62 C63 117.7(10) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 H62 121.2 . . ?
N2 C63 C62 120.8(9) . . ?
N2 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
N2 C64 N1 124.9(9) . . ?
N2 C64 C65 115.1(9) . . ?
N1 C64 C65 120.0(9) . . ?
N4 C65 N3 120.2(9) . . ?
N4 C65 C64 124.4(9) . . ?
N3 C65 C64 115.5(9) . . ?
N3 C66 C67 122.4(12) . . ?
N3 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C68 C67 C66 116.5(11) . . ?
C68 C67 C69 121.0(11) . . ?
C66 C67 C69 122.5(12) . . ?
N4 C68 C67 120.2(11) . . ?
N4 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F73 C71 F71 115(2) . . ?
F73 C71 F72 102.3(16) . . ?
F71 C71 F72 103.7(17) . . ?
F73 C71 C72 114.4(17) . . ?
F71 C71 C72 114.0(17) . . ?
F72 C71 C72 105.5(18) . . ?
F73B C71B F71B 122(4) . . ?
F73B C71B F72B 99(3) . . ?
F71B C71B F72B 104(3) . . ?
F73B C71B C72 116(4) . . ?
F71B C71B C72 104(3) . . ?
F72B C71B C72 110(4) . . ?
F75 C72 F74 108.2(10) . . ?
F75 C72 C73 106.3(11) . . ?
F74 C72 C73 107.5(11) . . ?
F75 C72 C71 105.2(11) . . ?
F74 C72 C71 104.6(13) . . ?
C73 C72 C71 124.3(13) . . ?
F75 C72 C71B 105.3(15) . . ?
F74 C72 C71B 116.1(18) . . ?
C73 C72 C71B 112.9(18) . . ?
F76 C73 F77 106.5(10) . . ?
F76 C73 C72 106.2(11) . . ?
F77 C73 C72 106.4(11) . . ?
F76 C73 C74 112.3(11) . . ?
F77 C73 C74 106.9(10) . . ?
C72 C73 C74 117.8(11) . . ?
O71 C74 C75 126.2(11) . . ?
O71 C74 C73 115.0(11) . . ?
C75 C74 C73 118.7(11) . . ?
C74 C75 C76 122.3(11) . . ?
C74 C75 C80 131.5(12) . . ?
C76 C75 C80 106.1(11) . . ?
O72 C76 C75 127.6(11) . . ?
O72 C76 C77 126.5(10) . . ?
C75 C76 C77 105.7(10) . . ?
C76 C77 C81 113.5(10) . . ?
C76 C77 C78 103.7(9) . . ?
C81 C77 C78 115.0(10) . . ?
C76 C77 C82 100.8(10) . . ?
C81 C77 C82 118.4(11) . . ?
C78 C77 C82 103.4(10) . . ?
C77 C78 C79 103.1(10) . . ?
C77 C78 H78A 111.1 . . ?
C79 C78 H78A 111.1 . . ?
C77 C78 H78B 111.1 . . ?
C79 C78 H78B 111.1 . . ?
H78A C78 H78B 109.1 . . ?
C80 C79 C78 102.8(11) . . ?
C80 C79 H79A 111.2 . . ?
C78 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
C78 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
C75 C80 C79 104.8(11) . . ?
C75 C80 C82 101.0(11) . . ?
C79 C80 C82 102.6(12) . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 C83 108.5(13) . . ?
C84 C82 C80 115.2(13) . . ?
C83 C82 C80 114.8(13) . . ?
C84 C82 C77 112.4(12) . . ?
C83 C82 C77 112.8(12) . . ?
C80 C82 C77 92.5(10) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F91 C91 F93 115(2) . . ?
F91 C91 F92 102(2) . . ?
F93 C91 F92 95.6(19) . . ?
F91 C91 C92 119(2) . . ?
F93 C91 C92 114.5(19) . . ?
F92 C91 C92 105(2) . . ?
F95 C92 F94 108(2) . . ?
F95 C92 C91 104.2(18) . . ?
F94 C92 C91 111.5(18) . . ?
F95 C92 C93 107.6(16) . . ?
F94 C92 C93 107.9(15) . . ?
C91 C92 C93 116.8(19) . . ?
F91B C91B F93B 115(4) . . ?
F91B C91B F92B 107(4) . . ?
F93B C91B F92B 102(3) . . ?
F91B C91B C92B 115(3) . . ?
F93B C91B C92B 112(3) . . ?
F92B C91B C92B 104(3) . . ?
F95B C92B F94B 108(3) . . ?
F95B C92B C93 115(3) . . ?
F94B C92B C93 101(3) . . ?
F95B C92B C91B 99(3) . . ?
F94B C92B C91B 108(3) . . ?
C93 C92B C91B 125(3) . . ?
F97 C93 F96 106.3(12) . . ?
F97 C93 C92B 112.8(19) . . ?
F96 C93 C92B 105(2) . . ?
F97 C93 C92 107.6(14) . . ?
F96 C93 C92 107.8(13) . . ?
F97 C93 C94 107.9(10) . . ?
F96 C93 C94 111.4(12) . . ?
C92B C93 C94 113.5(19) . . ?
C92 C93 C94 115.4(13) . . ?
O73 C94 C95 125.7(11) . . ?
O73 C94 C93 112.4(11) . . ?
C95 C94 C93 121.9(12) . . ?
C94 C95 C96 119.2(11) . . ?
C94 C95 C100 134.7(12) . . ?
C96 C95 C100 105.7(10) . . ?
O74 C96 C95 129.0(11) . . ?
O74 C96 C97 123.6(10) . . ?
C95 C96 C97 107.3(10) . . ?
C101 C97 C96 116.9(10) . . ?
C101 C97 C102 121.0(11) . . ?
C96 C97 C102 99.0(9) . . ?
C101 C97 C98 114.8(10) . . ?
C96 C97 C98 101.7(9) . . ?
C102 C97 C98 100.2(9) . . ?
C99 C98 C97 105.1(10) . . ?
C99 C98 H98A 110.7 . . ?
C97 C98 H98A 110.7 . . ?
C99 C98 H98B 110.7 . . ?
C97 C98 H98B 110.7 . . ?
H98A C98 H98B 108.8 . . ?
C98 C99 C100 102.8(10) . . ?
C98 C99 H99A 111.2 . . ?
C100 C99 H99A 111.2 . . ?
C98 C99 H99B 111.2 . . ?
C100 C99 H99B 111.2 . . ?
H99A C99 H99B 109.1 . . ?
C95 C100 C99 106.8(11) . . ?
C95 C100 C102 101.4(11) . . ?
C99 C100 C102 102.3(11) . . ?
C97 C101 H10A 109.5 . . ?
C97 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C97 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C104 110.3(12) . . ?
C103 C102 C97 112.4(11) . . ?
C104 C102 C97 112.6(12) . . ?
C103 C102 C100 113.8(12) . . ?
C104 C102 C100 113.0(12) . . ?
C97 C102 C100 93.8(10) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
F113 C111 F112 107.9(15) . . ?
F113 C111 F111 119.0(18) . . ?
F112 C111 F111 124.6(18) . . ?
F113 C111 C112 100.9(14) . . ?
F112 C111 C112 101.2(15) . . ?
F111 C111 C112 97.4(13) . . ?
F115 C112 F114 110.9(15) . . ?
F115 C112 C111 104.9(14) . . ?
F114 C112 C111 104.6(15) . . ?
F115 C112 C113 117.0(15) . . ?
F114 C112 C113 103.0(14) . . ?
C111 C112 C113 115.8(13) . . ?
F213 C211 F212 112(3) . . ?
F213 C211 F211 118(3) . . ?
F212 C211 F211 119(3) . . ?
F213 C211 C212 101.2(17) . . ?
F212 C211 C212 101.0(17) . . ?
F211 C211 C212 100.5(16) . . ?
F214 C212 F215 109(4) . . ?
F214 C212 C113 106(7) . . ?
F215 C212 C113 112(6) . . ?
F214 C212 C211 106(4) . . ?
F215 C212 C211 103(3) . . ?
C113 C212 C211 120(3) . . ?
F116 C113 F117 105.6(11) . . ?
F116 C113 C212 96(3) . . ?
F117 C113 C212 125(2) . . ?
F116 C113 C114 113.1(11) . . ?
F117 C113 C114 107.8(10) . . ?
C212 C113 C114 108(3) . . ?
F116 C113 C112 116.9(11) . . ?
F117 C113 C112 97.3(12) . . ?
C114 C113 C112 114.1(11) . . ?
O75 C114 C115 124.1(11) . . ?
O75 C114 C113 113.9(11) . . ?
C115 C114 C113 122.0(12) . . ?
C114 C115 C116 122.1(12) . . ?
C114 C115 C120 131.3(12) . . ?
C116 C115 C120 106.3(11) . . ?
O76 C116 C115 128.3(11) . . ?
O76 C116 C117 125.0(10) . . ?
C115 C116 C117 106.6(11) . . ?
C121 C117 C116 115.0(11) . . ?
C121 C117 C122 119.9(12) . . ?
C116 C117 C122 99.1(10) . . ?
C121 C117 C118 113.8(11) . . ?
C116 C117 C118 102.9(10) . . ?
C122 C117 C118 103.9(11) . . ?
C119 C118 C117 103.4(12) . . ?
C119 C118 H11D 111.1 . . ?
C117 C118 H11D 111.1 . . ?
C119 C118 H11E 111.1 . . ?
C117 C118 H11E 111.1 . . ?
H11D C118 H11E 109.0 . . ?
C120 C119 C118 103.4(12) . . ?
C120 C119 H11F 111.1 . . ?
C118 C119 H11F 111.1 . . ?
C120 C119 H11G 111.1 . . ?
C118 C119 H11G 111.1 . . ?
H11F C119 H11G 109.0 . . ?
C115 C120 C119 105.7(12) . . ?
C115 C120 C122 99.1(10) . . ?
C119 C120 C122 101.6(11) . . ?
C117 C121 H12A 109.5 . . ?
C117 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C117 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C124 C122 C123 109.2(12) . . ?
C124 C122 C117 113.9(11) . . ?
C123 C122 C117 113.6(11) . . ?
C124 C122 C120 112.5(12) . . ?
C123 C122 C120 112.8(11) . . ?
C117 C122 C120 94.3(10) . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O7 N4 C65 -69.4(11) . . . . ?
Yb1 O7 N4 C68 111.5(10) . . . . ?
F3 C1 C2 F4 -52(5) . . . . ?
F2 C1 C2 F4 180(3) . . . . ?
F1 C1 C2 F4 66(3) . . . . ?
F3 C1 C2 C3 172(4) . . . . ?
F2 C1 C2 C3 44(5) . . . . ?
F1 C1 C2 C3 -70(4) . . . . ?
F3 C1 C2 F5 59(4) . . . . ?
F2 C1 C2 F5 -68(4) . . . . ?
F1 C1 C2 F5 178(3) . . . . ?
F3B C1B C2B F4B -23(5) . . . . ?
F2B C1B C2B F4B -150(4) . . . . ?
F1B C1B C2B F4B 96(4) . . . . ?
F3B C1B C2B F5B 82(5) . . . . ?
F2B C1B C2B F5B -45(4) . . . . ?
F1B C1B C2B F5B -159(4) . . . . ?
F3B C1B C2B C3 -156(4) . . . . ?
F2B C1B C2B C3 77(4) . . . . ?
F1B C1B C2B C3 -36(4) . . . . ?
F4 C2 C3 F7 -46(3) . . . . ?
C1 C2 C3 F7 91(4) . . . . ?
F5 C2 C3 F7 -160.6(19) . . . . ?
F4 C2 C3 F6 65(3) . . . . ?
C1 C2 C3 F6 -158(3) . . . . ?
F5 C2 C3 F6 -50(2) . . . . ?
F4 C2 C3 C4 -173(2) . . . . ?
C1 C2 C3 C4 -37(4) . . . . ?
F5 C2 C3 C4 72(2) . . . . ?
F4B C2B C3 F7 -63(4) . . . . ?
C1B C2B C3 F7 66(3) . . . . ?
F5B C2B C3 F7 -178(2) . . . . ?
F4B C2B C3 F6 49(4) . . . . ?
C1B C2B C3 F6 178(3) . . . . ?
F5B C2B C3 F6 -66(3) . . . . ?
F4B C2B C3 C4 166(3) . . . . ?
C1B C2B C3 C4 -65(4) . . . . ?
F5B C2B C3 C4 52(3) . . . . ?
Yb1 O1 C4 C5 -3(2) . . . . ?
Yb1 O1 C4 C3 174.6(8) . . . . ?
F7 C3 C4 O1 -36.1(16) . . . . ?
F6 C3 C4 O1 -154.8(12) . . . . ?
C2 C3 C4 O1 88(2) . . . . ?
C2B C3 C4 O1 94(2) . . . . ?
F7 C3 C4 C5 141.5(14) . . . . ?
F6 C3 C4 C5 23(2) . . . . ?
C2 C3 C4 C5 -95(2) . . . . ?
C2B C3 C4 C5 -88(2) . . . . ?
O1 C4 C5 C6 6(2) . . . . ?
C3 C4 C5 C6 -171.5(11) . . . . ?
O1 C4 C5 C10 -177.3(13) . . . . ?
C3 C4 C5 C10 5(2) . . . . ?
Yb1 O2 C6 C5 -5.1(17) . . . . ?
Yb1 O2 C6 C7 177.8(8) . . . . ?
C4 C5 C6 O2 -1.5(19) . . . . ?
C10 C5 C6 O2 -179.3(11) . . . . ?
C4 C5 C6 C7 176.0(11) . . . . ?
C10 C5 C6 C7 -1.8(12) . . . . ?
O2 C6 C7 C11 -17.2(17) . . . . ?
C5 C6 C7 C11 165.2(11) . . . . ?
O2 C6 C7 C8 109.7(13) . . . . ?
C5 C6 C7 C8 -67.9(12) . . . . ?
O2 C6 C7 C12 -146.1(12) . . . . ?
C5 C6 C7 C12 36.3(12) . . . . ?
C6 C7 C8 C9 69.5(13) . . . . ?
C11 C7 C8 C9 -162.7(12) . . . . ?
C12 C7 C8 C9 -32.4(14) . . . . ?
C7 C8 C9 C10 -2.1(15) . . . . ?
C4 C5 C10 C12 148.0(15) . . . . ?
C6 C5 C10 C12 -34.6(13) . . . . ?
C4 C5 C10 C9 -105.0(17) . . . . ?
C6 C5 C10 C9 72.4(14) . . . . ?
C8 C9 C10 C5 -68.3(15) . . . . ?
C8 C9 C10 C12 37.1(14) . . . . ?
C5 C10 C12 C14 -64.4(15) . . . . ?
C9 C10 C12 C14 -173.7(12) . . . . ?
C5 C10 C12 C7 54.4(11) . . . . ?
C9 C10 C12 C7 -54.9(11) . . . . ?
C5 C10 C12 C13 169.6(12) . . . . ?
C9 C10 C12 C13 60.4(16) . . . . ?
C6 C7 C12 C14 66.0(16) . . . . ?
C11 C7 C12 C14 -60.2(18) . . . . ?
C8 C7 C12 C14 172.8(13) . . . . ?
C6 C7 C12 C10 -54.4(11) . . . . ?
C11 C7 C12 C10 179.3(11) . . . . ?
C8 C7 C12 C10 52.4(12) . . . . ?
C6 C7 C12 C13 -172.7(12) . . . . ?
C11 C7 C12 C13 61.0(16) . . . . ?
C8 C7 C12 C13 -65.9(15) . . . . ?
F23 C21 C22 F24 -49(2) . . . . ?
F21 C21 C22 F24 -173.7(14) . . . . ?
F22 C21 C22 F24 69.9(17) . . . . ?
F23 C21 C22 F25 63.2(19) . . . . ?
F21 C21 C22 F25 -61.9(18) . . . . ?
F22 C21 C22 F25 -178.3(10) . . . . ?
F23 C21 C22 C23 -178.2(15) . . . . ?
F21 C21 C22 C23 57(2) . . . . ?
F22 C21 C22 C23 -59.7(19) . . . . ?
F24 C22 C23 F26 -51.0(16) . . . . ?
C21 C22 C23 F26 79(2) . . . . ?
F25 C22 C23 F26 -166.8(12) . . . . ?
F24 C22 C23 F27 62.0(15) . . . . ?
C21 C22 C23 F27 -168.0(16) . . . . ?
F25 C22 C23 F27 -53.7(15) . . . . ?
F24 C22 C23 C24 -178.0(11) . . . . ?
C21 C22 C23 C24 -48(2) . . . . ?
F25 C22 C23 C24 66.3(15) . . . . ?
Yb1 O3 C24 C25 8.0(17) . . . . ?
Yb1 O3 C24 C23 -174.4(7) . . . . ?
F26 C23 C24 O3 175.3(11) . . . . ?
F27 C23 C24 O3 53.0(13) . . . . ?
C22 C23 C24 O3 -62.2(14) . . . . ?
F26 C23 C24 C25 -7.0(18) . . . . ?
F27 C23 C24 C25 -129.3(12) . . . . ?
C22 C23 C24 C25 115.4(14) . . . . ?
O3 C24 C25 C26 5.8(18) . . . . ?
C23 C24 C25 C26 -171.5(11) . . . . ?
O3 C24 C25 C30 -179.3(11) . . . . ?
C23 C24 C25 C30 3(2) . . . . ?
Yb1 O4 C26 C25 -12.4(18) . . . . ?
Yb1 O4 C26 C27 169.3(8) . . . . ?
C24 C25 C26 O4 -2.7(19) . . . . ?
C30 C25 C26 O4 -178.9(11) . . . . ?
C24 C25 C26 C27 175.8(10) . . . . ?
C30 C25 C26 C27 -0.4(13) . . . . ?
O4 C26 C27 C31 -17.6(17) . . . . ?
C25 C26 C27 C31 163.9(11) . . . . ?
O4 C26 C27 C32 -146.4(12) . . . . ?
C25 C26 C27 C32 35.0(12) . . . . ?
O4 C26 C27 C28 107.1(13) . . . . ?
C25 C26 C27 C28 -71.5(12) . . . . ?
C26 C27 C28 C29 70.8(11) . . . . ?
C31 C27 C28 C29 -163.7(10) . . . . ?
C32 C27 C28 C29 -34.1(11) . . . . ?
C27 C28 C29 C30 -2.4(12) . . . . ?
C24 C25 C30 C29 -104.2(15) . . . . ?
C26 C25 C30 C29 71.3(11) . . . . ?
C24 C25 C30 C32 150.8(13) . . . . ?
C26 C25 C30 C32 -33.6(12) . . . . ?
C28 C29 C30 C25 -67.0(11) . . . . ?
C28 C29 C30 C32 37.2(12) . . . . ?
C26 C27 C32 C34 -170.1(11) . . . . ?
C31 C27 C32 C34 63.6(15) . . . . ?
C28 C27 C32 C34 -62.8(13) . . . . ?
C26 C27 C32 C33 62.3(12) . . . . ?
C31 C27 C32 C33 -64.0(14) . . . . ?
C28 C27 C32 C33 169.6(9) . . . . ?
C26 C27 C32 C30 -52.1(10) . . . . ?
C31 C27 C32 C30 -178.5(10) . . . . ?
C28 C27 C32 C30 55.2(10) . . . . ?
C25 C30 C32 C34 171.0(11) . . . . ?
C29 C30 C32 C34 63.0(14) . . . . ?
C25 C30 C32 C33 -63.9(12) . . . . ?
C29 C30 C32 C33 -171.9(10) . . . . ?
C25 C30 C32 C27 51.8(10) . . . . ?
C29 C30 C32 C27 -56.3(11) . . . . ?
F41 C41 C42 F44 -46(3) . . . . ?
F43 C41 C42 F44 -169(2) . . . . ?
F42 C41 C42 F44 74(2) . . . . ?
F41 C41 C42 F45 64(2) . . . . ?
F43 C41 C42 F45 -60(2) . . . . ?
F42 C41 C42 F45 -176.8(15) . . . . ?
F41 C41 C42 C43 180(2) . . . . ?
F43 C41 C42 C43 56(3) . . . . ?
F42 C41 C42 C43 -61(3) . . . . ?
F41B C41B C42B F44B -56(4) . . . . ?
F43B C41B C42B F44B 178(4) . . . . ?
F42B C41B C42B F44B 68(4) . . . . ?
F41B C41B C42B F45B 60(4) . . . . ?
F43B C41B C42B F45B -66(4) . . . . ?
F42B C41B C42B F45B -176(3) . . . . ?
F41B C41B C42B C43 -168(3) . . . . ?
F43B C41B C42B C43 65(4) . . . . ?
F42B C41B C42B C43 -44(3) . . . . ?
F44B C42B C43 F47 -53(3) . . . . ?
C41B C42B C43 F47 63(3) . . . . ?
F45B C42B C43 F47 -176(2) . . . . ?
F44B C42B C43 F46 61(3) . . . . ?
C41B C42B C43 F46 177(3) . . . . ?
F45B C42B C43 F46 -62(3) . . . . ?
F44B C42B C43 C44 -176(2) . . . . ?
C41B C42B C43 C44 -60(3) . . . . ?
F45B C42B C43 C44 62(3) . . . . ?
F44 C42 C43 F47 -52(2) . . . . ?
C41 C42 C43 F47 81(2) . . . . ?
F45 C42 C43 F47 -166.2(12) . . . . ?
F44 C42 C43 F46 62(2) . . . . ?
C41 C42 C43 F46 -165(2) . . . . ?
F45 C42 C43 F46 -52.4(16) . . . . ?
F44 C42 C43 C44 -175.5(16) . . . . ?
C41 C42 C43 C44 -43(3) . . . . ?
F45 C42 C43 C44 70.3(17) . . . . ?
Yb1 O5 C44 C45 -31.1(17) . . . . ?
Yb1 O5 C44 C43 152.8(7) . . . . ?
F47 C43 C44 O5 -35.0(14) . . . . ?
F46 C43 C44 O5 -152.6(10) . . . . ?
C42B C43 C44 O5 87.3(19) . . . . ?
C42 C43 C44 O5 88.4(16) . . . . ?
F47 C43 C44 C45 148.5(11) . . . . ?
F46 C43 C44 C45 31.0(16) . . . . ?
C42B C43 C44 C45 -89(2) . . . . ?
C42 C43 C44 C45 -88.0(17) . . . . ?
F47 C43 C44 Yb1 -12.5(17) . . . . ?
F46 C43 C44 Yb1 -130.1(10) . . . . ?
C42B C43 C44 Yb1 109.8(19) . . . . ?
C42 C43 C44 Yb1 110.9(15) . . . . ?
O5 C44 C45 C46 4(2) . . . . ?
C43 C44 C45 C46 179.9(11) . . . . ?
Yb1 C44 C45 C46 -12.5(12) . . . . ?
O5 C44 C45 C50 -175.1(12) . . . . ?
C43 C44 C45 C50 1(2) . . . . ?
Yb1 C44 C45 C50 168.4(13) . . . . ?
Yb1 O6 C46 C45 6.8(19) . . . . ?
Yb1 O6 C46 C47 -166.0(8) . . . . ?
C44 C45 C46 O6 9(2) . . . . ?
C50 C45 C46 O6 -172.1(12) . . . . ?
C44 C45 C46 C47 -177.6(11) . . . . ?
C50 C45 C46 C47 1.8(13) . . . . ?
C44 C45 C46 Yb1 12.4(12) . . . . ?
C50 C45 C46 Yb1 -168.2(8) . . . . ?
O6 C46 C47 C51 -21.4(17) . . . . ?
C45 C46 C47 C51 164.2(10) . . . . ?
Yb1 C46 C47 C51 -41(2) . . . . ?
O6 C46 C47 C52 -151.9(12) . . . . ?
C45 C46 C47 C52 33.7(12) . . . . ?
Yb1 C46 C47 C52 -171.7(16) . . . . ?
O6 C46 C47 C48 103.3(13) . . . . ?
C45 C46 C47 C48 -71.1(12) . . . . ?
Yb1 C46 C47 C48 83(2) . . . . ?
C51 C47 C48 C49 -164.6(11) . . . . ?
C52 C47 C48 C49 -31.7(13) . . . . ?
C46 C47 C48 C49 71.1(12) . . . . ?
C47 C48 C49 C50 -3.3(14) . . . . ?
C48 C49 C50 C45 -67.1(13) . . . . ?
C48 C49 C50 C52 36.0(12) . . . . ?
C44 C45 C50 C49 -110.9(16) . . . . ?
C46 C45 C50 C49 69.8(13) . . . . ?
C44 C45 C50 C52 143.9(14) . . . . ?
C46 C45 C50 C52 -35.4(12) . . . . ?
C51 C47 C52 C54 -58.3(16) . . . . ?
C48 C47 C52 C54 172.4(11) . . . . ?
C46 C47 C52 C54 67.8(13) . . . . ?
C51 C47 C52 C50 -179.2(11) . . . . ?
C48 C47 C52 C50 51.5(11) . . . . ?
C46 C47 C52 C50 -53.1(10) . . . . ?
C51 C47 C52 C53 64.7(16) . . . . ?
C48 C47 C52 C53 -64.5(14) . . . . ?
C46 C47 C52 C53 -169.2(11) . . . . ?
C49 C50 C52 C54 -174.5(11) . . . . ?
C45 C50 C52 C54 -65.8(12) . . . . ?
C49 C50 C52 C47 -54.3(11) . . . . ?
C45 C50 C52 C47 54.3(10) . . . . ?
C49 C50 C52 C53 61.4(13) . . . . ?
C45 C50 C52 C53 170.1(10) . . . . ?
C64 N1 C61 C62 -2.8(16) . . . . ?
Yb1 N1 C61 C62 166.5(10) . . . . ?
N1 C61 C62 C63 2.4(19) . . . . ?
C64 N2 C63 C62 -1.2(17) . . . . ?
Yb2 N2 C63 C62 172.4(9) . . . . ?
C61 C62 C63 N2 -0.3(19) . . . . ?
C63 N2 C64 N1 0.7(15) . . . . ?
Yb2 N2 C64 N1 -172.7(7) . . . . ?
C63 N2 C64 C65 -178.6(9) . . . . ?
Yb2 N2 C64 C65 7.9(11) . . . . ?
C61 N1 C64 N2 1.2(15) . . . . ?
Yb1 N1 C64 N2 -167.0(7) . . . . ?
C61 N1 C64 C65 -179.5(9) . . . . ?
Yb1 N1 C64 C65 12.4(13) . . . . ?
O7 N4 C65 N3 -173.2(9) . . . . ?
C68 N4 C65 N3 5.9(16) . . . . ?
O7 N4 C65 C64 8.1(15) . . . . ?
C68 N4 C65 C64 -172.9(10) . . . . ?
C66 N3 C65 N4 -4.7(16) . . . . ?
Yb2 N3 C65 N4 148.3(8) . . . . ?
C66 N3 C65 C64 174.2(10) . . . . ?
Yb2 N3 C65 C64 -32.9(11) . . . . ?
N2 C64 C65 N4 -164.5(10) . . . . ?
N1 C64 C65 N4 16.1(15) . . . . ?
N2 C64 C65 N3 16.7(13) . . . . ?
N1 C64 C65 N3 -162.7(9) . . . . ?
C65 N3 C66 C67 1.5(19) . . . . ?
Yb2 N3 C66 C67 -151.3(11) . . . . ?
N3 C66 C67 C68 0(2) . . . . ?
N3 C66 C67 C69 -178.3(15) . . . . ?
O7 N4 C68 C67 175.2(12) . . . . ?
C65 N4 C68 C67 -3.9(19) . . . . ?
C66 C67 C68 N4 1(2) . . . . ?
C69 C67 C68 N4 179.5(15) . . . . ?
F73 C71 C72 F75 10(2) . . . . ?
F71 C71 C72 F75 144.9(17) . . . . ?
F72 C71 C72 F75 -101.9(14) . . . . ?
F73 C71 C72 F74 -104.1(18) . . . . ?
F71 C71 C72 F74 31(2) . . . . ?
F72 C71 C72 F74 144.2(13) . . . . ?
F73 C71 C72 C73 132.3(18) . . . . ?
F71 C71 C72 C73 -93(2) . . . . ?
F72 C71 C72 C73 21(2) . . . . ?
F73B C71B C72 F75 -14(4) . . . . ?
F71B C71B C72 F75 124(3) . . . . ?
F72B C71B C72 F75 -125(2) . . . . ?
F73B C71B C72 F74 -134(3) . . . . ?
F71B C71B C72 F74 4(3) . . . . ?
F72B C71B C72 F74 115(3) . . . . ?
F73B C71B C72 C73 102(3) . . . . ?
F71B C71B C72 C73 -121(3) . . . . ?
F72B C71B C72 C73 -9(3) . . . . ?
F75 C72 C73 F76 56.4(13) . . . . ?
F74 C72 C73 F76 172.0(9) . . . . ?
C71 C72 C73 F76 -65.7(17) . . . . ?
C71B C72 C73 F76 -58.6(19) . . . . ?
F75 C72 C73 F77 -56.8(13) . . . . ?
F74 C72 C73 F77 58.9(13) . . . . ?
C71 C72 C73 F77 -178.8(13) . . . . ?
C71B C72 C73 F77 -171.8(16) . . . . ?
F75 C72 C73 C74 -176.7(11) . . . . ?
F74 C72 C73 C74 -61.0(14) . . . . ?
C71 C72 C73 C74 61.3(19) . . . . ?
C71B C72 C73 C74 68(2) . . . . ?
Yb2 O71 C74 C75 -10.3(19) . . . . ?
Yb2 O71 C74 C73 172.0(8) . . . . ?
F76 C73 C74 O71 119.1(12) . . . . ?
F77 C73 C74 O71 -124.5(11) . . . . ?
C72 C73 C74 O71 -4.9(17) . . . . ?
F76 C73 C74 C75 -58.8(15) . . . . ?
F77 C73 C74 C75 57.6(15) . . . . ?
C72 C73 C74 C75 177.2(12) . . . . ?
O71 C74 C75 C76 2(2) . . . . ?
C73 C74 C75 C76 179.7(11) . . . . ?
O71 C74 C75 C80 177.8(13) . . . . ?
C73 C74 C75 C80 -5(2) . . . . ?
Yb2 O72 C76 C75 6.1(17) . . . . ?
Yb2 O72 C76 C77 -169.5(8) . . . . ?
C74 C75 C76 O72 -0.5(19) . . . . ?
C80 C75 C76 O72 -177.1(11) . . . . ?
C74 C75 C76 C77 175.9(11) . . . . ?
C80 C75 C76 C77 -0.7(13) . . . . ?
O72 C76 C77 C81 -20.5(16) . . . . ?
C75 C76 C77 C81 163.1(10) . . . . ?
O72 C76 C77 C78 105.0(12) . . . . ?
C75 C76 C77 C78 -71.4(11) . . . . ?
O72 C76 C77 C82 -148.2(11) . . . . ?
C75 C76 C77 C82 35.5(12) . . . . ?
C76 C77 C78 C79 71.5(12) . . . . ?
C81 C77 C78 C79 -163.9(11) . . . . ?
C82 C77 C78 C79 -33.3(12) . . . . ?
C77 C78 C79 C80 -2.5(13) . . . . ?
C74 C75 C80 C79 -104.2(16) . . . . ?
C76 C75 C80 C79 72.0(13) . . . . ?
C74 C75 C80 C82 149.5(14) . . . . ?
C76 C75 C80 C82 -34.4(13) . . . . ?
C78 C79 C80 C75 -67.6(13) . . . . ?
C78 C79 C80 C82 37.6(13) . . . . ?
C75 C80 C82 C84 168.8(12) . . . . ?
C79 C80 C82 C84 60.7(15) . . . . ?
C75 C80 C82 C83 -64.0(15) . . . . ?
C79 C80 C82 C83 -172.1(12) . . . . ?
C75 C80 C82 C77 52.5(11) . . . . ?
C79 C80 C82 C77 -55.6(12) . . . . ?
C76 C77 C82 C84 -171.6(12) . . . . ?
C81 C77 C82 C84 64.0(16) . . . . ?
C78 C77 C82 C84 -64.6(14) . . . . ?
C76 C77 C82 C83 65.3(14) . . . . ?
C81 C77 C82 C83 -59.1(16) . . . . ?
C78 C77 C82 C83 172.3(12) . . . . ?
C76 C77 C82 C80 -53.0(11) . . . . ?
C81 C77 C82 C80 -177.4(11) . . . . ?
C78 C77 C82 C80 54.1(11) . . . . ?
F91 C91 C92 F95 -87(3) . . . . ?
F93 C91 C92 F95 56(3) . . . . ?
F92 C91 C92 F95 159(2) . . . . ?
F91 C91 C92 F94 156(3) . . . . ?
F93 C91 C92 F94 -61(3) . . . . ?
F92 C91 C92 F94 43(3) . . . . ?
F91 C91 C92 C93 32(4) . . . . ?
F93 C91 C92 C93 174(2) . . . . ?
F92 C91 C92 C93 -82(2) . . . . ?
F91B C91B C92B F95B -81(5) . . . . ?
F93B C91B C92B F95B 54(5) . . . . ?
F92B C91B C92B F95B 163(4) . . . . ?
F91B C91B C92B F94B 167(5) . . . . ?
F93B C91B C92B F94B -59(5) . . . . ?
F92B C91B C92B F94B 50(4) . . . . ?
F91B C91B C92B C93 49(5) . . . . ?
F93B C91B C92B C93 -176(4) . . . . ?
F92B C91B C92B C93 -67(4) . . . . ?
F95B C92B C93 F97 86(3) . . . . ?
F94B C92B C93 F97 -158(2) . . . . ?
C91B C92B C93 F97 -37(4) . . . . ?
F95B C92B C93 F96 -159(3) . . . . ?
F94B C92B C93 F96 -43(3) . . . . ?
C91B C92B C93 F96 78(4) . . . . ?
F95B C92B C93 C94 -38(4) . . . . ?
F94B C92B C93 C94 79(3) . . . . ?
C91B C92B C93 C94 -161(3) . . . . ?
F95 C92 C93 F97 53.1(19) . . . . ?
F94 C92 C93 F97 169.9(14) . . . . ?
C91 C92 C93 F97 -64(2) . . . . ?
F95 C92 C93 F96 167.3(15) . . . . ?
F94 C92 C93 F96 -75.9(17) . . . . ?
C91 C92 C93 F96 51(2) . . . . ?
F95 C92 C93 C94 -67(2) . . . . ?
F94 C92 C93 C94 49(2) . . . . ?
C91 C92 C93 C94 175.8(18) . . . . ?
Yb2 O73 C94 C95 12(2) . . . . ?
Yb2 O73 C94 C93 -170.5(8) . . . . ?
F97 C93 C94 O73 -45.4(16) . . . . ?
F96 C93 C94 O73 -161.7(11) . . . . ?
C92B C93 C94 O73 80(2) . . . . ?
C92 C93 C94 O73 74.9(16) . . . . ?
F97 C93 C94 C95 132.0(13) . . . . ?
F96 C93 C94 C95 15.7(18) . . . . ?
C92B C93 C94 C95 -102(2) . . . . ?
C92 C93 C94 C95 -107.7(17) . . . . ?
O73 C94 C95 C96 7(2) . . . . ?
C93 C94 C95 C96 -169.7(11) . . . . ?
O73 C94 C95 C100 179.0(14) . . . . ?
C93 C94 C95 C100 2(2) . . . . ?
Yb2 O74 C96 C95 -17.9(17) . . . . ?
Yb2 O74 C96 C97 165.8(8) . . . . ?
C94 C95 C96 O74 -4(2) . . . . ?
C100 C95 C96 O74 -177.4(11) . . . . ?
C94 C95 C96 C97 173.2(11) . . . . ?
C100 C95 C96 C97 -0.6(13) . . . . ?
O74 C96 C97 C101 -16.7(17) . . . . ?
C95 C96 C97 C101 166.3(11) . . . . ?
O74 C96 C97 C102 -148.4(11) . . . . ?
C95 C96 C97 C102 34.6(12) . . . . ?
O74 C96 C97 C98 109.1(12) . . . . ?
C95 C96 C97 C98 -67.9(11) . . . . ?
C101 C97 C98 C99 -162.4(10) . . . . ?
C96 C97 C98 C99 70.4(11) . . . . ?
C102 C97 C98 C99 -31.2(12) . . . . ?
C97 C98 C99 C100 -4.6(13) . . . . ?
C94 C95 C100 C99 -99.4(18) . . . . ?
C96 C95 C100 C99 73.0(13) . . . . ?
C94 C95 C100 C102 153.9(15) . . . . ?
C96 C95 C100 C102 -33.8(13) . . . . ?
C98 C99 C100 C95 -66.8(13) . . . . ?
C98 C99 C100 C102 39.2(12) . . . . ?
C101 C97 C102 C103 -62.7(15) . . . . ?
C96 C97 C102 C103 66.4(13) . . . . ?
C98 C97 C102 C103 170.0(11) . . . . ?
C101 C97 C102 C104 62.6(16) . . . . ?
C96 C97 C102 C104 -168.3(11) . . . . ?
C98 C97 C102 C104 -64.6(13) . . . . ?
C101 C97 C102 C100 179.5(11) . . . . ?
C96 C97 C102 C100 -51.4(11) . . . . ?
C98 C97 C102 C100 52.3(11) . . . . ?
C95 C100 C102 C103 -64.0(14) . . . . ?
C99 C100 C102 C103 -174.2(11) . . . . ?
C95 C100 C102 C104 169.2(12) . . . . ?
C99 C100 C102 C104 59.0(15) . . . . ?
C95 C100 C102 C97 52.6(12) . . . . ?
C99 C100 C102 C97 -57.6(11) . . . . ?
F113 C111 C112 F115 54.8(15) . . . . ?
F112 C111 C112 F115 -56.1(15) . . . . ?
F111 C111 C112 F115 176.4(14) . . . . ?
F113 C111 C112 F114 171.6(16) . . . . ?
F112 C111 C112 F114 60.7(16) . . . . ?
F111 C111 C112 F114 -66.8(16) . . . . ?
F113 C111 C112 C113 -75.8(16) . . . . ?
F112 C111 C112 C113 173.3(14) . . . . ?
F111 C111 C112 C113 45.8(17) . . . . ?
F213 C211 C212 F214 159(6) . . . . ?
F212 C211 C212 F214 43(6) . . . . ?
F211 C211 C212 F214 -79(6) . . . . ?
F213 C211 C212 F215 45(5) . . . . ?
F212 C211 C212 F215 -71(5) . . . . ?
F211 C211 C212 F215 167(5) . . . . ?
F213 C211 C212 C113 -81(6) . . . . ?
F212 C211 C212 C113 164(6) . . . . ?
F211 C211 C212 C113 41(6) . . . . ?
F214 C212 C113 F116 53(4) . . . . ?
F215 C212 C113 F116 173(4) . . . . ?
C211 C212 C113 F116 -67(5) . . . . ?
F214 C212 C113 F117 -61(5) . . . . ?
F215 C212 C113 F117 58(5) . . . . ?
C211 C212 C113 F117 179(3) . . . . ?
F214 C212 C113 C114 170(4) . . . . ?
F215 C212 C113 C114 -71(4) . . . . ?
C211 C212 C113 C114 50(5) . . . . ?
F115 C112 C113 F116 159.4(14) . . . . ?
F114 C112 C113 F116 37.5(19) . . . . ?
C111 C112 C113 F116 -76.0(17) . . . . ?
F115 C112 C113 F117 47.8(17) . . . . ?
F114 C112 C113 F117 -74.1(15) . . . . ?
C111 C112 C113 F117 172.4(12) . . . . ?
F115 C112 C113 C114 -65.5(19) . . . . ?
F114 C112 C113 C114 172.6(14) . . . . ?
C111 C112 C113 C114 59.1(17) . . . . ?
Yb2 O75 C114 C115 -8(2) . . . . ?
Yb2 O75 C114 C113 173.6(8) . . . . ?
F116 C113 C114 O75 -160.8(11) . . . . ?
F117 C113 C114 O75 -44.5(15) . . . . ?
C212 C113 C114 O75 94(3) . . . . ?
C112 C113 C114 O75 62.4(17) . . . . ?
F116 C113 C114 C115 20.6(19) . . . . ?
F117 C113 C114 C115 136.9(13) . . . . ?
C212 C113 C114 C115 -85(3) . . . . ?
C112 C113 C114 C115 -116.2(16) . . . . ?
O75 C114 C115 C116 11(2) . . . . ?
C113 C114 C115 C116 -170.7(12) . . . . ?
O75 C114 C115 C120 -176.6(14) . . . . ?
C113 C114 C115 C120 2(2) . . . . ?
Yb2 O76 C116 C115 -5(2) . . . . ?
Yb2 O76 C116 C117 176.9(9) . . . . ?
C114 C115 C116 O76 -4(2) . . . . ?
C120 C115 C116 O76 -178.5(13) . . . . ?
C114 C115 C116 C117 173.8(12) . . . . ?
C120 C115 C116 C117 -0.3(15) . . . . ?
O76 C116 C117 C121 -17.0(19) . . . . ?
C115 C116 C117 C121 164.7(12) . . . . ?
O76 C116 C117 C122 -146.1(12) . . . . ?
C115 C116 C117 C122 35.6(13) . . . . ?
O76 C116 C117 C118 107.3(14) . . . . ?
C115 C116 C117 C118 -71.0(13) . . . . ?
C121 C117 C118 C119 -163.4(11) . . . . ?
C116 C117 C118 C119 71.5(13) . . . . ?
C122 C117 C118 C119 -31.4(12) . . . . ?
C117 C118 C119 C120 -4.2(13) . . . . ?
C114 C115 C120 C119 -102.4(17) . . . . ?
C116 C115 C120 C119 70.9(14) . . . . ?
C114 C115 C120 C122 152.7(15) . . . . ?
C116 C115 C120 C122 -34.0(14) . . . . ?
C118 C119 C120 C115 -66.0(14) . . . . ?
C118 C119 C120 C122 37.0(13) . . . . ?
C121 C117 C122 C124 -62.3(15) . . . . ?
C116 C117 C122 C124 63.5(14) . . . . ?
C118 C117 C122 C124 169.3(11) . . . . ?
C121 C117 C122 C123 63.6(17) . . . . ?
C116 C117 C122 C123 -170.6(12) . . . . ?
C118 C117 C122 C123 -64.8(14) . . . . ?
C121 C117 C122 C120 -179.2(11) . . . . ?
C116 C117 C122 C120 -53.4(11) . . . . ?
C118 C117 C122 C120 52.3(11) . . . . ?
C115 C120 C122 C124 -64.4(14) . . . . ?
C119 C120 C122 C124 -172.7(11) . . . . ?
C115 C120 C122 C123 171.5(12) . . . . ?
C119 C120 C122 C123 63.3(14) . . . . ?
C115 C120 C122 C117 53.7(12) . . . . ?
C119 C120 C122 C117 -54.6(11) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SL14                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SL13
_database_code_depnum_ccdc_archive 'CCDC 2482209'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 20 mai 2021                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C93 H92 F42 N4 O13 Yb2'
_chemical_formula_sum            'C93 H92 F42 N4 O13 Yb2'
_chemical_formula_weight         2617.78
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.1867(19)
_cell_length_b                   21.914(2)
_cell_length_c                   23.957(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10597.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4692
_cell_measurement_theta_min      2.1846
_cell_measurement_theta_max      21.7144
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0410913
_diffrn_orient_matrix_UB_21      -0.0244652
_diffrn_orient_matrix_UB_31      -0.0129207
_diffrn_orient_matrix_UB_12      -0.0178838
_diffrn_orient_matrix_UB_22      -0.0386702
_diffrn_orient_matrix_UB_32      0.0163463
_diffrn_orient_matrix_UB_13      -0.0166106
_diffrn_orient_matrix_UB_23      -0.0081361
_diffrn_orient_matrix_UB_33      -0.0374205


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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5200
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.887
_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  0.580
_exptl_absorpt_correction_T_max  0.927

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      213                                        #
# Total length of scans      :   213.00 (deg.)                                 #
# Rotation speed             :   120.00 sec./deg.                              #
# Total exposition time      :      7 h   6.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega  120.0  1.00    35.0   108  108.0   16.0   14.9   96.8  302.9 296.1 #
#  2 Omega  120.0  1.00    35.0   105  105.0   16.0   14.4  322.0  309.4 296.1 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.2575
_diffrn_reflns_av_r_equivalents  0.1369
_diffrn_reflns_number            53770
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             24285
_reflns_number_gt                11434
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.995

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

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0701P)²] 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         24285
_refine_ls_number_parameters     1420
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 
;
Flack x determined using 3218 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(10)

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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 0.95182(4) 0.65655(4) 0.21948(4) 0.0298(2) Uani 1 1 d . . . . .
Yb2 Yb 1.28466(4) 0.68756(4) 0.28790(4) 0.0332(2) Uani 1 1 d . . . . .
O1 O 0.9396(6) 0.5776(6) 0.1620(6) 0.037(4) Uani 1 1 d . . . . .
O2 O 0.8460(6) 0.6689(6) 0.1887(6) 0.037(4) Uani 1 1 d . . . . .
O3 O 0.9513(7) 0.7495(7) 0.1806(6) 0.042(4) Uani 1 1 d . . . . .
O4 O 1.0409(6) 0.6567(6) 0.1579(5) 0.029(3) Uani 1 1 d . . . . .
O5 O 0.9204(5) 0.7021(6) 0.2979(6) 0.030(3) Uani 1 1 d . . . . .
O6 O 0.8916(6) 0.5823(6) 0.2704(7) 0.038(4) Uani 1 1 d . . . . .
O7 O 1.0256(6) 0.5980(6) 0.2702(6) 0.033(4) Uani 1 1 d . . . . .
O61 O 1.2818(7) 0.7548(6) 0.3579(7) 0.042(4) Uani 1 1 d . . . . .
O62 O 1.2128(7) 0.6427(6) 0.3526(7) 0.040(4) Uani 1 1 d . . . . .
O63 O 1.3192(6) 0.6609(6) 0.2034(6) 0.038(4) Uani 1 1 d . . . . .
O64 O 1.2983(6) 0.7777(6) 0.2414(6) 0.029(3) Uani 1 1 d . . . . .
O65 O 1.3220(6) 0.5931(6) 0.3040(6) 0.037(4) Uani 1 1 d . . . . .
O66 O 1.3959(6) 0.7022(6) 0.3058(6) 0.040(4) Uani 1 1 d . . . . .
F1 F 0.9331(14) 0.5710(9) 0.0383(11) 0.074(5) Uani 0.70(4) 1 d D . P A 1
F2 F 1.0173(11) 0.5106(11) 0.0586(13) 0.074(5) Uani 0.70(4) 1 d D . P A 1
F3 F 0.9593(14) 0.4961(10) -0.0187(10) 0.074(5) Uani 0.70(4) 1 d D . P A 1
C1 C 0.9561(13) 0.5131(11) 0.0355(11) 0.076(8) Uani 0.70(4) 1 d D U P A 1
F4 F 0.9368(14) 0.4142(10) 0.0639(16) 0.067(5) Uani 0.70(4) 1 d D . P A 1
F5 F 0.8508(11) 0.4764(11) 0.0383(13) 0.067(5) Uani 0.70(4) 1 d D . P A 1
C2 C 0.9110(17) 0.4721(15) 0.0684(15) 0.063(6) Uani 0.70(4) 1 d D U P A 1
F1B F 0.965(3) 0.5700(18) 0.047(2) 0.074(5) Uani 0.30(4) 1 d D . P A 2
F2B F 1.024(2) 0.498(2) 0.086(2) 0.074(5) Uani 0.30(4) 1 d D . P A 2
F3B F 0.991(3) 0.487(2) -0.001(2) 0.074(5) Uani 0.30(4) 1 d D . P A 2
C1B C 0.973(2) 0.5088(18) 0.0502(18) 0.076(8) Uani 0.30(4) 1 d D . P A 2
F4B F 0.921(3) 0.415(2) 0.054(4) 0.067(5) Uani 0.30(4) 1 d D . P A 2
F5B F 0.861(2) 0.498(3) 0.033(3) 0.067(5) Uani 0.30(4) 1 d D . P A 2
C2B C 0.912(2) 0.476(3) 0.068(3) 0.063(6) Uani 0.30(4) 1 d D . P A 2
F6 F 0.8512(6) 0.4437(6) 0.1439(6) 0.055(4) Uani 1 1 d . . . . .
F7 F 0.9529(6) 0.4612(5) 0.1599(7) 0.061(4) Uani 1 1 d . . . . .
C3 C 0.9004(12) 0.4815(10) 0.1318(11) 0.049(5) Uani 1 1 d . U . . .
C4 C 0.8874(11) 0.5480(10) 0.1506(9) 0.036(5) Uani 1 1 d . U . . .
C5 C 0.8221(11) 0.5695(11) 0.1502(10) 0.044(6) Uani 1 1 d . . . . .
C6 C 0.8079(10) 0.6321(9) 0.1674(9) 0.034(5) Uani 1 1 d . . . . .
C7 C 0.7329(9) 0.6395(11) 0.1578(10) 0.041(6) Uani 1 1 d . . . . .
C8 C 0.7029(10) 0.6027(9) 0.2070(10) 0.038(5) Uani 1 1 d . . . . .
H8A H 0.654550 0.609563 0.210308 0.045 Uiso 1 1 calc R U . . .
H8B H 0.724561 0.612979 0.242824 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7190(11) 0.5348(10) 0.1883(11) 0.053(7) Uani 1 1 d . . . . .
H9A H 0.747754 0.514274 0.216034 0.064 Uiso 1 1 calc R U . . .
H9B H 0.677772 0.510753 0.183856 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7539(10) 0.5418(11) 0.1337(11) 0.047(6) Uani 1 1 d . . . . .
H10 H 0.755176 0.504805 0.109263 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7103(10) 0.7068(10) 0.1586(12) 0.054(7) Uani 1 1 d . . . . .
H11A H 0.661845 0.708595 0.156468 0.081 Uiso 1 1 calc R U . . .
H11B H 0.729410 0.728311 0.126538 0.081 Uiso 1 1 calc R U . . .
H11C H 0.725235 0.726179 0.193218 0.081 Uiso 1 1 calc R U . . .
C12 C 0.7215(10) 0.6010(11) 0.1076(11) 0.050(6) Uani 1 1 d . . . . .
C13 C 0.7551(11) 0.6227(11) 0.0539(9) 0.046(6) Uani 1 1 d . . . . .
H13A H 0.734431 0.660778 0.041330 0.069 Uiso 1 1 calc R U . . .
H13B H 0.750203 0.591504 0.024888 0.069 Uiso 1 1 calc R U . . .
H13C H 0.802321 0.629817 0.061020 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6448(10) 0.5902(13) 0.0927(13) 0.072(9) Uani 1 1 d . . . . .
H14A H 0.621307 0.575818 0.125972 0.108 Uiso 1 1 calc R U . . .
H14B H 0.641246 0.559466 0.063072 0.108 Uiso 1 1 calc R U . . .
H14C H 0.625132 0.628567 0.079886 0.108 Uiso 1 1 calc R U . . .
F21 F 0.791(2) 0.851(2) 0.084(2) 0.099(6) Uani 0.41(3) 1 d D . P B 1
F22 F 0.833(2) 0.826(3) 0.1637(18) 0.099(6) Uani 0.41(3) 1 d D . P B 1
F23 F 0.851(3) 0.7697(18) 0.092(3) 0.099(6) Uani 0.41(3) 1 d D . P B 1
C21 C 0.8478(19) 0.8292(18) 0.1080(19) 0.083(8) Uani 0.41(3) 1 d D U P B 1
F24 F 0.886(2) 0.9210(18) 0.118(2) 0.089(7) Uani 0.41(3) 1 d D U P B 1
F25 F 0.921(2) 0.859(2) 0.044(2) 0.089(7) Uani 0.41(3) 1 d D U P B 1
C22 C 0.905(2) 0.865(2) 0.106(3) 0.075(7) Uani 0.41(3) 1 d D U P B 1
F21B F 0.8062(14) 0.8375(17) 0.0522(14) 0.099(6) Uani 0.59(3) 1 d D . P B 2
F22B F 0.8187(13) 0.8276(17) 0.1409(15) 0.099(6) Uani 0.59(3) 1 d D . P B 2
F23B F 0.8601(18) 0.7606(13) 0.085(2) 0.099(6) Uani 0.59(3) 1 d D . P B 2
C21B C 0.8518(17) 0.8220(14) 0.0915(14) 0.083(8) Uani 0.59(3) 1 d D . P B 2
F24B F 0.8934(16) 0.9142(13) 0.0839(18) 0.089(7) Uani 0.59(3) 1 d D U P B 2
F25B F 0.9391(16) 0.8343(14) 0.0386(14) 0.089(7) Uani 0.59(3) 1 d D U P B 2
C22B C 0.9093(18) 0.8573(18) 0.0933(19) 0.075(7) Uani 0.59(3) 1 d D . P B 2
F26 F 1.0122(8) 0.8798(7) 0.1205(9) 0.097(6) Uani 1 1 d . . . . .
F27 F 0.9463(10) 0.8683(6) 0.1880(9) 0.095(6) Uani 1 1 d . . . . .
C23 C 0.9637(12) 0.8432(13) 0.1413(13) 0.061(5) Uani 1 1 d . U . . .
C24 C 0.9861(11) 0.7783(11) 0.1432(12) 0.052(6) Uani 1 1 d . U . . .
C25 C 1.0368(10) 0.7533(12) 0.1114(10) 0.046(6) Uani 1 1 d . . . . .
C26 C 1.0613(10) 0.6920(11) 0.1233(9) 0.037(5) Uani 1 1 d . . . . .
C27 C 1.1187(10) 0.6849(13) 0.0856(9) 0.046(6) Uani 1 1 d . . . . .
C28 C 1.1738(11) 0.7286(12) 0.1085(11) 0.056(7) Uani 1 1 d . . . . .
H28A H 1.178178 0.725238 0.149573 0.067 Uiso 1 1 calc R U . . .
H28B H 1.217224 0.720317 0.090908 0.067 Uiso 1 1 calc R U . . .
C29 C 1.1463(12) 0.7922(13) 0.0911(13) 0.075(9) Uani 1 1 d . . . . .
H29A H 1.141727 0.819210 0.123963 0.090 Uiso 1 1 calc R U . . .
H29B H 1.175953 0.811960 0.063589 0.090 Uiso 1 1 calc R U . . .
C30 C 1.0806(12) 0.7789(13) 0.0660(12) 0.061(8) Uani 1 1 d . . . . .
H30 H 1.060822 0.813311 0.044159 0.074 Uiso 1 1 calc R U . . .
C31 C 1.1416(12) 0.6187(12) 0.0792(12) 0.063(8) Uani 1 1 d . . . . .
H31A H 1.160631 0.604544 0.114583 0.095 Uiso 1 1 calc R U . . .
H31B H 1.175234 0.616252 0.049804 0.095 Uiso 1 1 calc R U . . .
H31C H 1.103720 0.593022 0.069288 0.095 Uiso 1 1 calc R U . . .
C32 C 1.0922(12) 0.7207(13) 0.0329(11) 0.055(7) Uani 1 1 d . . . . .
C33 C 1.1488(14) 0.7280(17) -0.0149(13) 0.100(13) Uani 1 1 d . . . . .
H33A H 1.144802 0.694659 -0.041902 0.151 Uiso 1 1 calc R U . . .
H33B H 1.192729 0.726731 0.002493 0.151 Uiso 1 1 calc R U . . .
H33C H 1.143001 0.767168 -0.034092 0.151 Uiso 1 1 calc R U . . .
C34 C 1.0312(11) 0.6916(14) 0.0060(12) 0.072(8) Uani 1 1 d . . . . .
H34A H 1.044972 0.657022 -0.017157 0.109 Uiso 1 1 calc R U . . .
H34B H 1.008648 0.721934 -0.017332 0.109 Uiso 1 1 calc R U . . .
H34C H 1.000968 0.677374 0.035197 0.109 Uiso 1 1 calc R U . . .
F41 F 0.7740(7) 0.7387(7) 0.3010(6) 0.078(5) Uani 1 1 d D . . . .
F42 F 0.7412(7) 0.8255(6) 0.3275(8) 0.099(6) Uani 1 1 d D . . . .
F43 F 0.7460(9) 0.7520(7) 0.3892(8) 0.110(7) Uani 1 1 d D . . . .
C41 C 0.7745(11) 0.7776(10) 0.3444(10) 0.072(7) Uani 1 1 d D U . . .
F44 F 0.8382(6) 0.8376(6) 0.3987(6) 0.063(4) Uani 1 1 d D . . . .
F45 F 0.8699(8) 0.8189(6) 0.3106(8) 0.103(7) Uani 1 1 d D . . . .
C42 C 0.8431(11) 0.7937(10) 0.3603(10) 0.059(5) Uani 1 1 d D U . . .
F46 F 0.9486(7) 0.7713(6) 0.3867(7) 0.075(5) Uani 1 1 d . . . . .
F47 F 0.8716(10) 0.7279(6) 0.4348(7) 0.089(6) Uani 1 1 d . . . . .
C43 C 0.8919(11) 0.7420(10) 0.3842(10) 0.039(4) Uani 1 1 d . U . . .
C44 C 0.8956(8) 0.6860(9) 0.3454(8) 0.027(4) Uani 1 1 d . U . . .
C45 C 0.8766(9) 0.6283(9) 0.3610(9) 0.030(4) Uani 1 1 d . U . . .
C46 C 0.8738(9) 0.5794(9) 0.3196(9) 0.023(4) Uani 1 1 d . U . . .
C47 C 0.8480(9) 0.5253(10) 0.3455(9) 0.037(6) Uani 1 1 d . . . . .
C48 C 0.7710(9) 0.5428(10) 0.3545(10) 0.043(6) Uani 1 1 d . . . . .
H48A H 0.751303 0.559366 0.319839 0.052 Uiso 1 1 calc R U . . .
H48B H 0.745053 0.506981 0.366851 0.052 Uiso 1 1 calc R U . . .
C49 C 0.7743(11) 0.5939(11) 0.4024(10) 0.052(7) Uani 1 1 d . . . . .
H49A H 0.754808 0.632875 0.389518 0.063 Uiso 1 1 calc R U . . .
H49B H 0.750974 0.580302 0.436581 0.063 Uiso 1 1 calc R U . . .
C50 C 0.8474(11) 0.5999(10) 0.4123(10) 0.038(6) Uani 1 1 d . . . . .
H50 H 0.859472 0.620758 0.447984 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8579(11) 0.4669(9) 0.3185(9) 0.040(6) Uani 1 1 d . . . . .
H51A H 0.849472 0.471001 0.278370 0.061 Uiso 1 1 calc R U . . .
H51B H 0.827285 0.436885 0.334397 0.061 Uiso 1 1 calc R U . . .
H51C H 0.903603 0.453377 0.324435 0.061 Uiso 1 1 calc R U . . .
C52 C 0.8754(11) 0.5338(9) 0.4061(11) 0.045(7) Uani 1 1 d . . . . .
C53 C 0.9515(10) 0.5316(10) 0.4092(10) 0.045(6) Uani 1 1 d . . . . .
H53A H 0.965989 0.544003 0.446533 0.068 Uiso 1 1 calc R U . . .
H53B H 0.970229 0.559425 0.381336 0.068 Uiso 1 1 calc R U . . .
H53C H 0.966687 0.489928 0.401640 0.068 Uiso 1 1 calc R U . . .
C54 C 0.8467(12) 0.4903(11) 0.4497(10) 0.059(7) Uani 1 1 d . . . . .
H54A H 0.863262 0.448976 0.442818 0.089 Uiso 1 1 calc R U . . .
H54B H 0.798257 0.490516 0.447083 0.089 Uiso 1 1 calc R U . . .
H54C H 0.860178 0.503649 0.487029 0.089 Uiso 1 1 calc R U . . .
F61 F 1.4160(8) 0.8917(8) 0.4219(9) 0.081(4) Uani 0.82(2) 1 d D . P C 1
F62 F 1.3888(9) 0.8389(9) 0.3501(7) 0.081(4) Uani 0.82(2) 1 d D . P C 1
F63 F 1.3897(8) 0.7976(8) 0.4309(8) 0.081(4) Uani 0.82(2) 1 d D . P C 1
F61B F 1.387(4) 0.9076(13) 0.391(3) 0.081(4) Uani 0.18(2) 1 d D . P C 2
F62B F 1.400(3) 0.817(3) 0.3611(18) 0.081(4) Uani 0.18(2) 1 d D . P C 2
F63B F 1.413(3) 0.836(4) 0.4480(16) 0.081(4) Uani 0.18(2) 1 d D . P C 2
C61 C 1.3762(12) 0.8489(7) 0.4033(7) 0.055(6) Uani 1 1 d D U . . .
F64 F 1.2760(6) 0.8831(5) 0.3597(5) 0.047(3) Uani 1 1 d . . . . .
F65 F 1.2999(7) 0.9155(6) 0.4444(6) 0.063(4) Uani 1 1 d . . . . .
C62 C 1.2998(11) 0.8647(10) 0.4114(11) 0.048(5) Uani 1 1 d . U . . .
F66 F 1.2775(7) 0.8101(6) 0.4888(5) 0.058(4) Uani 1 1 d . . . . .
F67 F 1.1947(5) 0.8493(6) 0.4396(6) 0.051(3) Uani 1 1 d . . . . .
C63 C 1.2569(10) 0.8204(10) 0.4335(10) 0.047(5) Uani 1 1 d . U . . .
C64 C 1.2437(10) 0.7599(10) 0.4039(10) 0.039(5) Uani 1 1 d . U . . .
C65 C 1.1989(10) 0.7187(12) 0.4230(10) 0.045(6) Uani 1 1 d . . . . .
C66 C 1.1868(10) 0.6636(9) 0.3970(9) 0.034(5) Uani 1 1 d . . . . .
C67 C 1.1322(11) 0.6343(11) 0.4305(11) 0.049(6) Uani 1 1 d . . . . .
C68 C 1.0703(9) 0.6716(10) 0.4167(10) 0.042(6) Uani 1 1 d . . . . .
H68A H 1.029675 0.651234 0.430491 0.051 Uiso 1 1 calc R U . . .
H68B H 1.066156 0.678607 0.376026 0.051 Uiso 1 1 calc R U . . .
C69 C 1.0833(10) 0.7320(10) 0.4483(11) 0.046(7) Uani 1 1 d . . . . .
H69A H 1.049475 0.738803 0.477562 0.055 Uiso 1 1 calc R U . . .
H69B H 1.083187 0.767155 0.422339 0.055 Uiso 1 1 calc R U . . .
C70 C 1.1533(11) 0.7223(11) 0.4745(11) 0.048(7) Uani 1 1 d . . . . .
H70 H 1.166729 0.751302 0.504644 0.057 Uiso 1 1 calc R U . . .
C71 C 1.1232(12) 0.5649(10) 0.4176(11) 0.053(7) Uani 1 1 d . . . . .
H71A H 1.101471 0.560063 0.381231 0.080 Uiso 1 1 calc R U . . .
H71B H 1.095747 0.546168 0.446635 0.080 Uiso 1 1 calc R U . . .
H71C H 1.166619 0.545016 0.416720 0.080 Uiso 1 1 calc R U . . .
C72 C 1.1491(12) 0.6525(12) 0.4910(11) 0.055(7) Uani 1 1 d . . . . .
C73 C 1.0997(13) 0.6380(14) 0.5329(11) 0.076(9) Uani 1 1 d . . . . .
H73A H 1.055347 0.645686 0.517688 0.114 Uiso 1 1 calc R U . . .
H73B H 1.106674 0.663705 0.565856 0.114 Uiso 1 1 calc R U . . .
H73C H 1.103549 0.594982 0.543410 0.114 Uiso 1 1 calc R U . . .
C74 C 1.2157(14) 0.6256(13) 0.5095(10) 0.069(8) Uani 1 1 d . . . . .
H74A H 1.224120 0.636532 0.548494 0.104 Uiso 1 1 calc R U . . .
H74B H 1.251189 0.641976 0.485905 0.104 Uiso 1 1 calc R U . . .
H74C H 1.214406 0.581059 0.505825 0.104 Uiso 1 1 calc R U . . .
F81 F 1.4904(11) 0.5924(10) 0.0502(10) 0.095(5) Uani 0.715(14) 1 d D . P D 1
F82 F 1.4924(11) 0.5164(12) 0.1073(12) 0.095(5) Uani 0.715(14) 1 d D . P D 1
F83 F 1.4065(10) 0.5319(11) 0.0557(12) 0.095(5) Uani 0.715(14) 1 d D . P D 1
C81 C 1.4539(11) 0.5593(12) 0.0851(12) 0.078(7) Uani 0.715(14) 1 d D U P D 1
F84 F 1.4794(11) 0.6353(11) 0.1487(12) 0.087(6) Uani 0.715(14) 1 d D . P D 1
F85 F 1.4058(12) 0.5604(12) 0.1719(11) 0.087(6) Uani 0.715(14) 1 d D . P D 1
C82 C 1.4243(17) 0.5974(17) 0.1296(15) 0.065(6) Uani 0.715(14) 1 d D U P D 1
F81B F 1.436(3) 0.558(3) 0.0356(19) 0.095(5) Uani 0.285(14) 1 d D . P D 2
F82B F 1.506(2) 0.531(3) 0.098(3) 0.095(5) Uani 0.285(14) 1 d D . P D 2
F83B F 1.404(2) 0.504(2) 0.105(2) 0.095(5) Uani 0.285(14) 1 d D . P D 2
C81B C 1.444(2) 0.549(2) 0.0903(19) 0.078(7) Uani 0.285(14) 1 d D . P D 2
F84B F 1.477(3) 0.652(2) 0.110(3) 0.087(6) Uani 0.285(14) 1 d D . P D 2
F85B F 1.438(3) 0.594(3) 0.178(2) 0.087(6) Uani 0.285(14) 1 d D . P D 2
C82B C 1.429(3) 0.605(2) 0.123(2) 0.065(6) Uani 0.285(14) 1 d D . P D 2
F86 F 1.3841(8) 0.6707(6) 0.0685(6) 0.076(5) Uani 1 1 d . . . . .
F87 F 1.3166(6) 0.6061(7) 0.1040(7) 0.072(5) Uani 1 1 d . . . . .
C83 C 1.3680(11) 0.6419(12) 0.1151(12) 0.053(5) Uani 1 1 d . U . . .
C84 C 1.3484(10) 0.6861(12) 0.1629(11) 0.048(5) Uani 1 1 d . U . . .
C85 C 1.3624(9) 0.7490(11) 0.1597(11) 0.046(6) Uani 1 1 d . . . . .
C90 C 1.3967(12) 0.7884(11) 0.1160(10) 0.048(7) Uani 1 1 d . . . . .
H90 H 1.432797 0.767216 0.094884 0.057 Uiso 1 1 calc R U . . .
C89 C 1.3446(11) 0.8170(11) 0.0799(10) 0.053(6) Uani 1 1 d . . . . .
H89A H 1.313437 0.786234 0.064866 0.064 Uiso 1 1 calc R U . . .
H89B H 1.364222 0.840494 0.048749 0.064 Uiso 1 1 calc R U . . .
C88 C 1.3102(11) 0.8598(12) 0.1235(11) 0.059(7) Uani 1 1 d . . . . .
H88A H 1.310710 0.902618 0.110392 0.071 Uiso 1 1 calc R U . . .
H88B H 1.263649 0.847194 0.129548 0.071 Uiso 1 1 calc R U . . .
C87 C 1.3502(9) 0.8534(10) 0.1778(9) 0.036(5) Uani 1 1 d . . . . .
C86 C 1.3324(10) 0.7907(10) 0.2002(9) 0.041(6) Uani 1 1 d . . . . .
C91 C 1.3406(10) 0.9027(10) 0.2220(11) 0.045(6) Uani 1 1 d . . . . .
H91A H 1.295060 0.901063 0.236133 0.068 Uiso 1 1 calc R U . . .
H91B H 1.348846 0.942877 0.205387 0.068 Uiso 1 1 calc R U . . .
H91C H 1.371622 0.895924 0.252816 0.068 Uiso 1 1 calc R U . . .
C92 C 1.4210(10) 0.8422(13) 0.1541(12) 0.059(7) Uani 1 1 d . . . . .
C93 C 1.4717(9) 0.8247(11) 0.2005(11) 0.056(7) Uani 1 1 d . . . . .
H93A H 1.460827 0.784218 0.215336 0.083 Uiso 1 1 calc R U . . .
H93B H 1.469821 0.854809 0.230683 0.083 Uiso 1 1 calc R U . . .
H93C H 1.516489 0.823950 0.184649 0.083 Uiso 1 1 calc R U . . .
C94 C 1.4464(13) 0.8951(12) 0.1182(12) 0.070(8) Uani 1 1 d . . . . .
H94A H 1.453191 0.931139 0.141804 0.106 Uiso 1 1 calc R U . . .
H94B H 1.413750 0.904564 0.089202 0.106 Uiso 1 1 calc R U . . .
H94C H 1.488417 0.883529 0.100758 0.106 Uiso 1 1 calc R U . . .
F101 F 1.3010(9) 0.4526(8) 0.4463(9) 0.121(5) Uani 0.841(14) 1 d D . P E 1
F102 F 1.3200(9) 0.5448(7) 0.4219(9) 0.121(5) Uani 0.841(14) 1 d D . P E 1
F103 F 1.4013(7) 0.4795(9) 0.4196(10) 0.121(5) Uani 0.841(14) 1 d D . P E 1
C101 C 1.3369(10) 0.4882(10) 0.4133(11) 0.106(9) Uani 0.841(14) 1 d D U P E 1
F104 F 1.2558(10) 0.4828(9) 0.3538(11) 0.106(6) Uani 0.841(14) 1 d D . P E 1
F105 F 1.3384(11) 0.4069(8) 0.3559(11) 0.106(6) Uani 0.841(14) 1 d D . P E 1
C102 C 1.3212(13) 0.4717(11) 0.3540(11) 0.095(7) Uani 0.841(14) 1 d D U P E 1
F201 F 1.405(4) 0.468(4) 0.459(2) 0.121(5) Uani 0.159(14) 1 d D . P E 2
F202 F 1.386(4) 0.556(2) 0.422(4) 0.121(5) Uani 0.159(14) 1 d D . P E 2
F203 F 1.464(3) 0.499(4) 0.389(4) 0.121(5) Uani 0.159(14) 1 d D . P E 2
C201 C 1.404(3) 0.500(2) 0.412(2) 0.106(9) Uani 0.159(14) 1 d D . P E 2
F204 F 1.297(3) 0.484(4) 0.397(4) 0.106(6) Uani 0.159(14) 1 d D . P E 2
F205 F 1.376(5) 0.408(2) 0.373(5) 0.106(6) Uani 0.159(14) 1 d D . P E 2
C202 C 1.356(3) 0.4713(17) 0.3729(16) 0.095(7) Uani 0.159(14) 1 d D . P E 2
F106 F 1.3404(6) 0.4817(6) 0.2707(7) 0.074(5) Uani 1 1 d . . . . .
F107 F 1.4343(6) 0.4738(6) 0.3122(8) 0.081(5) Uani 1 1 d . . . . .
C103 C 1.3757(12) 0.4981(12) 0.3158(13) 0.063(6) Uani 1 1 d D U . . .
C104 C 1.3772(11) 0.5669(11) 0.3156(12) 0.056(6) Uani 1 1 d D U . . .
C105 C 1.4350(11) 0.6016(11) 0.3307(11) 0.049(7) Uani 1 1 d . . . . .
C106 C 1.4397(9) 0.6659(10) 0.3218(8) 0.034(5) Uani 1 1 d . . . . .
C107 C 1.5115(9) 0.6822(11) 0.3356(11) 0.047(6) Uani 1 1 d . . . . .
C108 C 1.5527(9) 0.6564(10) 0.2858(11) 0.052(6) Uani 1 1 d . . . . .
H10A H 1.599598 0.669390 0.288163 0.062 Uiso 1 1 calc R U . . .
H10B H 1.534131 0.669869 0.249564 0.062 Uiso 1 1 calc R U . . .
C109 C 1.5459(11) 0.5849(11) 0.2933(16) 0.079(10) Uani 1 1 d . . . . .
H10C H 1.522968 0.566028 0.261054 0.095 Uiso 1 1 calc R U . . .
H10D H 1.589648 0.565280 0.298290 0.095 Uiso 1 1 calc R U . . .
C110 C 1.5027(10) 0.5806(11) 0.3481(11) 0.048(7) Uani 1 1 d . . . . .
H110 H 1.504409 0.540707 0.368295 0.057 Uiso 1 1 calc R U . . .
C111 C 1.5254(10) 0.7498(10) 0.3453(13) 0.057(7) Uani 1 1 d . . . . .
H11D H 1.499585 0.764249 0.377293 0.085 Uiso 1 1 calc R U . . .
H11E H 1.512925 0.773053 0.311938 0.085 Uiso 1 1 calc R U . . .
H11F H 1.572743 0.755661 0.352788 0.085 Uiso 1 1 calc R U . . .
C112 C 1.5266(11) 0.6365(11) 0.3814(11) 0.051(7) Uani 1 1 d . . . . .
C113 C 1.4835(11) 0.6453(13) 0.4318(11) 0.059(8) Uani 1 1 d . . . . .
H11G H 1.490422 0.686370 0.446916 0.089 Uiso 1 1 calc R U . . .
H11H H 1.494971 0.614916 0.460173 0.089 Uiso 1 1 calc R U . . .
H11I H 1.436917 0.640443 0.421131 0.089 Uiso 1 1 calc R U . . .
C114 C 1.5971(10) 0.6323(11) 0.4016(12) 0.062(8) Uani 1 1 d . . . . .
H11J H 1.627220 0.632572 0.369504 0.093 Uiso 1 1 calc R U . . .
H11K H 1.603088 0.594396 0.422696 0.093 Uiso 1 1 calc R U . . .
H11L H 1.606930 0.667263 0.425745 0.093 Uiso 1 1 calc R U . . .
C151 C 1.0440(8) 0.7781(8) 0.2749(10) 0.036(5) Uani 1 1 d . . . . .
H151 H 0.999649 0.792468 0.276294 0.043 Uiso 1 1 calc R U . . .
C152 C 1.0942(7) 0.8181(8) 0.2863(9) 0.028(4) Uani 1 1 d . . . . .
H152 H 1.086074 0.859982 0.293765 0.033 Uiso 1 1 calc R U . . .
C153 C 1.1587(9) 0.7936(9) 0.2862(11) 0.040(5) Uani 1 1 d . . . . .
H153 H 1.194994 0.819998 0.293585 0.048 Uiso 1 1 calc R U . . .
C154 C 1.1166(8) 0.6986(8) 0.2633(7) 0.022(4) Uani 1 1 d . . . . .
C155 C 1.1325(9) 0.6347(8) 0.2507(9) 0.031(5) Uani 1 1 d . . . . .
C156 C 1.2149(10) 0.5652(9) 0.2240(10) 0.041(6) Uani 1 1 d . . . . .
H156 H 1.260315 0.556865 0.216839 0.049 Uiso 1 1 calc R U . . .
C157 C 1.1697(11) 0.5197(9) 0.2193(12) 0.049(6) Uani 1 1 d . . . . .
C158 C 1.1051(10) 0.5313(10) 0.2350(10) 0.044(6) Uani 1 1 d . . . . .
H158 H 1.072654 0.499910 0.234016 0.052 Uiso 1 1 calc R U . . .
C159 C 1.1869(12) 0.4559(12) 0.2031(16) 0.095(12) Uani 1 1 d . . . . .
H15A H 1.184698 0.451742 0.162439 0.143 Uiso 1 1 calc R U . . .
H15B H 1.155460 0.427520 0.220443 0.143 Uiso 1 1 calc R U . . .
H15C H 1.231858 0.446379 0.215910 0.143 Uiso 1 1 calc R U . . .
N1 N 1.0549(7) 0.7181(7) 0.2615(7) 0.031(4) Uani 1 1 d . . . . .
N2 N 1.1711(7) 0.7336(7) 0.2760(8) 0.035(4) Uani 1 1 d . . . . .
N3 N 1.1963(7) 0.6223(7) 0.2387(7) 0.030(4) Uani 1 1 d . . . . .
N4 N 1.0885(8) 0.5901(8) 0.2522(8) 0.036(4) Uani 1 1 d . . . . .



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#                              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 O5 2.220(13) . ?
Yb1 O1 2.226(14) . ?
Yb1 O3 2.240(14) . ?
Yb1 O2 2.276(12) . ?
Yb1 O7 2.311(12) . ?
Yb1 O4 2.327(12) . ?
Yb1 O6 2.369(15) . ?
Yb1 N1 2.676(15) . ?
Yb1 C4 3.17(2) . ?
Yb1 C6 3.21(2) . ?
Yb2 O63 2.219(14) . ?
Yb2 O61 2.234(14) . ?
Yb2 O65 2.237(13) . ?
Yb2 O64 2.283(13) . ?
Yb2 O66 2.309(13) . ?
Yb2 O62 2.339(15) . ?
Yb2 N2 2.521(14) . ?
Yb2 N3 2.571(15) . ?
O1 C4 1.27(2) . ?
O2 C6 1.23(2) . ?
O3 C24 1.30(3) . ?
O4 C26 1.21(2) . ?
O5 C44 1.29(2) . ?
O6 C46 1.23(2) . ?
O7 N4 1.352(19) . ?
O61 C64 1.35(3) . ?
O62 C66 1.27(2) . ?
O63 C84 1.26(3) . ?
O64 C86 1.24(2) . ?
O65 C104 1.28(2) . ?
O66 C106 1.25(2) . ?
F1 C1 1.353(15) . ?
F2 C1 1.355(14) . ?
F3 C1 1.353(15) . ?
C1 C2 1.50(2) . ?
F4 C2 1.38(3) . ?
F5 C2 1.42(3) . ?
C2 C3 1.55(4) . ?
F1B C1B 1.355(15) . ?
F2B C1B 1.356(15) . ?
F3B C1B 1.356(15) . ?
C1B C2B 1.50(3) . ?
F4B C2B 1.39(3) . ?
F5B C2B 1.42(4) . ?
C2B C3 1.55(6) . ?
F6 C3 1.32(2) . ?
F7 C3 1.33(3) . ?
C3 C4 1.55(3) . ?
C4 C5 1.40(3) . ?
C5 C6 1.46(3) . ?
C5 C10 1.56(3) . ?
C6 C7 1.54(3) . ?
C7 C12 1.49(3) . ?
C7 C11 1.54(3) . ?
C7 C8 1.55(3) . ?
C8 C9 1.59(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.49(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.58(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.53(3) . ?
C12 C14 1.61(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F21 C21 1.361(18) . ?
F22 C21 1.366(18) . ?
F23 C21 1.364(18) . ?
C21 C22 1.40(4) . ?
F24 C22 1.31(4) . ?
F25 C22 1.52(5) . ?
C22 C23 1.53(5) . ?
F21B C21B 1.359(18) . ?
F22B C21B 1.366(18) . ?
F23B C21B 1.364(17) . ?
C21B C22B 1.40(4) . ?
F24B C22B 1.31(3) . ?
F25B C22B 1.53(4) . ?
C22B C23 1.62(4) . ?
F26 C23 1.36(3) . ?
F27 C23 1.29(3) . ?
C23 C24 1.49(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.46(3) . ?
C25 C30 1.51(3) . ?
C26 C27 1.48(3) . ?
C27 C31 1.53(3) . ?
C27 C28 1.57(3) . ?
C27 C32 1.58(3) . ?
C28 C29 1.56(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.48(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.52(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.53(3) . ?
C32 C33 1.63(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F41 C41 1.34(2) . ?
F42 C41 1.31(2) . ?
F43 C41 1.34(2) . ?
C41 C42 1.48(3) . ?
F44 C42 1.33(2) . ?
F45 C42 1.42(2) . ?
C42 C43 1.61(3) . ?
F46 C43 1.31(2) . ?
F47 C43 1.31(3) . ?
C43 C44 1.54(3) . ?
C44 C45 1.37(3) . ?
C45 C46 1.46(3) . ?
C45 C50 1.50(3) . ?
C46 C47 1.44(3) . ?
C47 C51 1.45(3) . ?
C47 C52 1.57(3) . ?
C47 C48 1.61(3) . ?
C48 C49 1.60(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.50(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.56(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.53(3) . ?
C52 C53 1.54(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
F61 C61 1.312(15) . ?
F62 C61 1.320(15) . ?
F63 C61 1.332(15) . ?
F61B C61 1.336(16) . ?
F62B C61 1.326(16) . ?
F63B C61 1.329(16) . ?
C61 C62 1.59(3) . ?
F64 C62 1.39(3) . ?
F65 C62 1.37(2) . ?
C62 C63 1.40(3) . ?
F66 C63 1.41(3) . ?
F67 C63 1.41(2) . ?
C63 C64 1.53(3) . ?
C64 C65 1.36(3) . ?
C65 C66 1.38(3) . ?
C65 C70 1.54(3) . ?
C66 C67 1.51(3) . ?
C67 C68 1.53(3) . ?
C67 C72 1.54(3) . ?
C67 C71 1.56(3) . ?
C68 C69 1.55(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.56(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C72 1.58(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.45(3) . ?
C72 C74 1.53(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
F81 C81 1.329(17) . ?
F82 C81 1.331(17) . ?
F83 C81 1.331(17) . ?
C81 C82 1.48(4) . ?
F84 C82 1.46(4) . ?
F85 C82 1.35(4) . ?
C82 C83 1.54(4) . ?
F81B C81B 1.335(17) . ?
F82B C81B 1.334(17) . ?
F83B C81B 1.335(17) . ?
C81B C82B 1.48(4) . ?
F84B C82B 1.46(4) . ?
F85B C82B 1.35(4) . ?
C82B C83 1.49(6) . ?
F86 C83 1.32(3) . ?
F87 C83 1.33(2) . ?
C83 C84 1.55(3) . ?
C84 C85 1.41(3) . ?
C85 C86 1.46(3) . ?
C85 C90 1.52(3) . ?
C90 C89 1.50(3) . ?
C90 C92 1.57(3) . ?
C90 H90 1.0000 . ?
C89 C88 1.57(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C88 C87 1.54(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C87 C86 1.52(3) . ?
C87 C91 1.53(3) . ?
C87 C92 1.56(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C94 1.53(3) . ?
C92 C93 1.56(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
F101 C101 1.327(18) . ?
F102 C101 1.302(18) . ?
F103 C101 1.323(18) . ?
C101 C102 1.50(2) . ?
F104 C102 1.34(2) . ?
F105 C102 1.46(3) . ?
C102 C103 1.54(3) . ?
F201 C201 1.32(2) . ?
F202 C201 1.31(2) . ?
F203 C201 1.31(2) . ?
C201 C202 1.48(3) . ?
F204 C202 1.35(3) . ?
F205 C202 1.43(3) . ?
C202 C103 1.54(4) . ?
F106 C103 1.34(3) . ?
F107 C103 1.30(3) . ?
C103 C104 1.51(3) . ?
C104 C105 1.44(3) . ?
C105 C106 1.43(3) . ?
C105 C110 1.50(3) . ?
C106 C107 1.53(3) . ?
C107 C112 1.52(3) . ?
C107 C111 1.53(3) . ?
C107 C108 1.56(3) . ?
C108 C109 1.58(3) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 C110 1.58(4) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C112 1.54(3) . ?
C110 H110 1.0000 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.50(3) . ?
C112 C114 1.51(3) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C151 C152 1.37(2) . ?
C151 N1 1.37(2) . ?
C151 H151 0.9500 . ?
C152 C153 1.41(2) . ?
C152 H152 0.9500 . ?
C153 N2 1.36(2) . ?
C153 H153 0.9500 . ?
C154 N1 1.32(2) . ?
C154 N2 1.37(2) . ?
C154 C155 1.47(2) . ?
C155 N4 1.32(2) . ?
C155 N3 1.35(2) . ?
C156 N3 1.35(2) . ?
C156 C157 1.36(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.38(3) . ?
C157 C159 1.49(3) . ?
C158 N4 1.40(3) . ?
C158 H158 0.9500 . ?
C159 H15A 0.9800 . ?
C159 H15B 0.9800 . ?
C159 H15C 0.9800 . ?

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
O5 Yb1 O1 147.3(5) . . ?
O5 Yb1 O3 86.7(5) . . ?
O1 Yb1 O3 116.7(5) . . ?
O5 Yb1 O2 87.2(5) . . ?
O1 Yb1 O2 77.8(5) . . ?
O3 Yb1 O2 75.7(5) . . ?
O5 Yb1 O7 89.4(5) . . ?
O1 Yb1 O7 88.0(5) . . ?
O3 Yb1 O7 136.6(5) . . ?
O2 Yb1 O7 147.3(4) . . ?
O5 Yb1 O4 139.2(4) . . ?
O1 Yb1 O4 72.2(5) . . ?
O3 Yb1 O4 74.8(5) . . ?
O2 Yb1 O4 121.3(5) . . ?
O7 Yb1 O4 80.6(5) . . ?
O5 Yb1 O6 74.1(5) . . ?
O1 Yb1 O6 74.2(5) . . ?
O3 Yb1 O6 146.8(5) . . ?
O2 Yb1 O6 76.5(5) . . ?
O7 Yb1 O6 71.3(4) . . ?
O4 Yb1 O6 136.4(4) . . ?
O5 Yb1 N1 71.2(4) . . ?
O1 Yb1 N1 135.3(5) . . ?
O3 Yb1 N1 72.7(5) . . ?
O2 Yb1 N1 142.3(5) . . ?
O7 Yb1 N1 65.2(4) . . ?
O4 Yb1 N1 68.7(5) . . ?
O6 Yb1 N1 123.5(5) . . ?
O5 Yb1 C4 131.3(5) . . ?
O1 Yb1 C4 18.2(5) . . ?
O3 Yb1 C4 117.6(5) . . ?
O2 Yb1 C4 62.4(5) . . ?
O7 Yb1 C4 97.0(5) . . ?
O4 Yb1 C4 89.3(5) . . ?
O6 Yb1 C4 62.8(5) . . ?
N1 Yb1 C4 153.1(5) . . ?
O5 Yb1 C6 98.4(5) . . ?
O1 Yb1 C6 61.9(5) . . ?
O3 Yb1 C6 89.2(5) . . ?
O2 Yb1 C6 17.0(5) . . ?
O7 Yb1 C6 134.1(5) . . ?
O4 Yb1 C6 117.0(5) . . ?
O6 Yb1 C6 67.7(5) . . ?
N1 Yb1 C6 159.2(5) . . ?
C4 Yb1 C6 45.7(5) . . ?
O63 Yb2 O61 150.1(5) . . ?
O63 Yb2 O65 79.0(5) . . ?
O61 Yb2 O65 119.3(5) . . ?
O63 Yb2 O64 75.2(5) . . ?
O61 Yb2 O64 78.4(5) . . ?
O65 Yb2 O64 147.6(5) . . ?
O63 Yb2 O66 84.3(5) . . ?
O61 Yb2 O66 78.1(5) . . ?
O65 Yb2 O66 76.6(5) . . ?
O64 Yb2 O66 81.6(5) . . ?
O63 Yb2 O62 133.6(5) . . ?
O61 Yb2 O62 76.3(5) . . ?
O65 Yb2 O62 72.9(5) . . ?
O64 Yb2 O62 139.5(4) . . ?
O66 Yb2 O62 122.6(5) . . ?
O63 Yb2 N2 106.7(6) . . ?
O61 Yb2 N2 78.3(5) . . ?
O65 Yb2 N2 134.1(5) . . ?
O64 Yb2 N2 73.1(5) . . ?
O66 Yb2 N2 148.2(5) . . ?
O62 Yb2 N2 71.3(5) . . ?
O63 Yb2 N3 69.7(5) . . ?
O61 Yb2 N3 133.9(5) . . ?
O65 Yb2 N3 78.4(5) . . ?
O64 Yb2 N3 109.9(5) . . ?
O66 Yb2 N3 146.8(5) . . ?
O62 Yb2 N3 68.9(6) . . ?
N2 Yb2 N3 62.6(5) . . ?
C4 O1 Yb1 128.6(14) . . ?
C6 O2 Yb1 130.2(13) . . ?
C24 O3 Yb1 136.4(15) . . ?
C26 O4 Yb1 134.5(14) . . ?
C44 O5 Yb1 137.1(12) . . ?
C46 O6 Yb1 132.5(14) . . ?
N4 O7 Yb1 120.6(11) . . ?
C64 O61 Yb2 133.0(13) . . ?
C66 O62 Yb2 131.3(13) . . ?
C84 O63 Yb2 137.1(14) . . ?
C86 O64 Yb2 131.0(14) . . ?
C104 O65 Yb2 138.0(14) . . ?
C106 O66 Yb2 131.1(13) . . ?
F1 C1 F3 108.7(14) . . ?
F1 C1 F2 109.3(14) . . ?
F3 C1 F2 109.7(14) . . ?
F1 C1 C2 109(2) . . ?
F3 C1 C2 112(2) . . ?
F2 C1 C2 108(2) . . ?
F4 C2 F5 110(3) . . ?
F4 C2 C1 106(2) . . ?
F5 C2 C1 102(2) . . ?
F4 C2 C3 105(3) . . ?
F5 C2 C3 112(3) . . ?
C1 C2 C3 121(2) . . ?
F1B C1B F2B 108.4(16) . . ?
F1B C1B F3B 108.6(16) . . ?
F2B C1B F3B 108.9(16) . . ?
F1B C1B C2B 113(3) . . ?
F2B C1B C2B 110(3) . . ?
F3B C1B C2B 108(3) . . ?
F4B C2B F5B 106(4) . . ?
F4B C2B C3 110(5) . . ?
F5B C2B C3 117(5) . . ?
F4B C2B C1B 106(3) . . ?
F5B C2B C1B 105(3) . . ?
C3 C2B C1B 112(3) . . ?
F6 C3 F7 106.2(18) . . ?
F6 C3 C2B 106(2) . . ?
F7 C3 C2B 111(3) . . ?
F6 C3 C4 113.4(19) . . ?
F7 C3 C4 108(2) . . ?
C2B C3 C4 113(3) . . ?
F6 C3 C2 104(2) . . ?
F7 C3 C2 110(2) . . ?
C4 C3 C2 116(2) . . ?
O1 C4 C5 128(2) . . ?
O1 C4 C3 113.8(19) . . ?
C5 C4 C3 118(2) . . ?
O1 C4 Yb1 33.2(10) . . ?
C5 C4 Yb1 97.8(15) . . ?
C3 C4 Yb1 141.9(15) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 C10 135(2) . . ?
C6 C5 C10 105.3(18) . . ?
O2 C6 C5 127.7(19) . . ?
O2 C6 C7 127.6(18) . . ?
C5 C6 C7 104.5(18) . . ?
O2 C6 Yb1 32.8(9) . . ?
C5 C6 Yb1 95.0(13) . . ?
C7 C6 Yb1 158.6(14) . . ?
C12 C7 C6 102.3(17) . . ?
C12 C7 C11 120(2) . . ?
C6 C7 C11 113.0(17) . . ?
C12 C7 C8 105.0(18) . . ?
C6 C7 C8 102.5(18) . . ?
C11 C7 C8 111.8(18) . . ?
C7 C8 C9 101.2(17) . . ?
C7 C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.4 . . ?
C10 C9 C8 104.3(19) . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C9 C10 C5 103.6(19) . . ?
C9 C10 C12 103.6(19) . . ?
C5 C10 C12 98.3(17) . . ?
C9 C10 H10 116.3 . . ?
C5 C10 H10 116.3 . . ?
C12 C10 H10 116.3 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 C13 116(2) . . ?
C7 C12 C10 94.7(19) . . ?
C13 C12 C10 113.9(19) . . ?
C7 C12 C14 114.4(19) . . ?
C13 C12 C14 107(2) . . ?
C10 C12 C14 111.4(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F21 C21 F23 104(2) . . ?
F21 C21 F22 104(2) . . ?
F23 C21 F22 104(2) . . ?
F21 C21 C22 119(3) . . ?
F23 C21 C22 119(3) . . ?
F22 C21 C22 104(3) . . ?
F24 C22 C21 107(3) . . ?
F24 C22 F25 111(4) . . ?
C21 C22 F25 99(3) . . ?
F24 C22 C23 113(4) . . ?
C21 C22 C23 116(3) . . ?
F25 C22 C23 110(4) . . ?
F21B C21B F23B 104.6(19) . . ?
F21B C21B F22B 104.3(19) . . ?
F23B C21B F22B 104.3(19) . . ?
F21B C21B C22B 116(3) . . ?
F23B C21B C22B 117(3) . . ?
F22B C21B C22B 109(3) . . ?
F24B C22B C21B 109(3) . . ?
F24B C22B F25B 105(3) . . ?
C21B C22B F25B 97(3) . . ?
F24B C22B C23 118(3) . . ?
C21B C22B C23 119(3) . . ?
F25B C22B C23 106(3) . . ?
F27 C23 F26 105(2) . . ?
F27 C23 C24 117(2) . . ?
F26 C23 C24 111(2) . . ?
F27 C23 C22 97(3) . . ?
F26 C23 C22 100(2) . . ?
C24 C23 C22 123(3) . . ?
F27 C23 C22B 110(3) . . ?
F26 C23 C22B 97(2) . . ?
C24 C23 C22B 114(3) . . ?
O3 C24 C25 126(2) . . ?
O3 C24 C23 109(2) . . ?
C25 C24 C23 126(2) . . ?
C24 C25 C26 120(2) . . ?
C24 C25 C30 133(2) . . ?
C26 C25 C30 106(2) . . ?
O4 C26 C25 127(2) . . ?
O4 C26 C27 128(2) . . ?
C25 C26 C27 104(2) . . ?
C26 C27 C31 113(2) . . ?
C26 C27 C28 106(2) . . ?
C31 C27 C28 114(2) . . ?
C26 C27 C32 99.8(18) . . ?
C31 C27 C32 120(2) . . ?
C28 C27 C32 103(2) . . ?
C29 C28 C27 102(2) . . ?
C29 C28 H28A 111.5 . . ?
C27 C28 H28A 111.5 . . ?
C29 C28 H28B 111.5 . . ?
C27 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
C30 C29 C28 105(2) . . ?
C30 C29 H29A 110.8 . . ?
C28 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C25 108(2) . . ?
C29 C30 C32 104(2) . . ?
C25 C30 C32 99(2) . . ?
C29 C30 H30 115.0 . . ?
C25 C30 H30 115.0 . . ?
C32 C30 H30 115.0 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C34 116(2) . . ?
C30 C32 C27 93(2) . . ?
C34 C32 C27 114(2) . . ?
C30 C32 C33 113(2) . . ?
C34 C32 C33 108(2) . . ?
C27 C32 C33 112(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F42 C41 F43 111(2) . . ?
F42 C41 F41 105.4(18) . . ?
F43 C41 F41 110.6(19) . . ?
F42 C41 C42 111.6(18) . . ?
F43 C41 C42 107.2(19) . . ?
F41 C41 C42 110.9(19) . . ?
F44 C42 F45 109.0(18) . . ?
F44 C42 C41 106.2(17) . . ?
F45 C42 C41 103.4(18) . . ?
F44 C42 C43 108.0(18) . . ?
F45 C42 C43 110.0(18) . . ?
C41 C42 C43 119.8(18) . . ?
F47 C43 F46 110(2) . . ?
F47 C43 C44 112.6(19) . . ?
F46 C43 C44 111.9(17) . . ?
F47 C43 C42 107.7(18) . . ?
F46 C43 C42 101.8(17) . . ?
C44 C43 C42 112.1(18) . . ?
O5 C44 C45 126.9(19) . . ?
O5 C44 C43 109.4(18) . . ?
C45 C44 C43 123.7(19) . . ?
C44 C45 C46 120.0(19) . . ?
C44 C45 C50 135.6(19) . . ?
C46 C45 C50 103.8(17) . . ?
O6 C46 C47 124.0(19) . . ?
O6 C46 C45 126.9(19) . . ?
C47 C46 C45 109.0(18) . . ?
C46 C47 C51 119.2(19) . . ?
C46 C47 C52 100.0(16) . . ?
C51 C47 C52 118.0(19) . . ?
C46 C47 C48 102.2(17) . . ?
C51 C47 C48 113.8(17) . . ?
C52 C47 C48 100.8(17) . . ?
C49 C48 C47 102.9(16) . . ?
C49 C48 H48A 111.2 . . ?
C47 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C47 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C50 C49 C48 102.4(17) . . ?
C50 C49 H49A 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C45 C50 C49 107.2(19) . . ?
C45 C50 C52 99.4(18) . . ?
C49 C50 C52 105.0(18) . . ?
C45 C50 H50 114.6 . . ?
C49 C50 H50 114.6 . . ?
C52 C50 H50 114.6 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 109.1(19) . . ?
C54 C52 C47 115.2(18) . . ?
C53 C52 C47 113.2(19) . . ?
C54 C52 C50 112(2) . . ?
C53 C52 C50 112.7(17) . . ?
C47 C52 C50 94.0(17) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F61 C61 F62 109.1(15) . . ?
F62B C61 F63B 107.5(18) . . ?
F61 C61 F63 108.1(14) . . ?
F62 C61 F63 107.4(14) . . ?
F62B C61 F61B 106.7(18) . . ?
F63B C61 F61B 106.5(17) . . ?
F61 C61 C62 113.4(17) . . ?
F62 C61 C62 109.9(19) . . ?
F62B C61 C62 124(3) . . ?
F63B C61 C62 119(3) . . ?
F63 C61 C62 108.8(18) . . ?
F61B C61 C62 89(4) . . ?
F65 C62 F64 106.3(17) . . ?
F65 C62 C63 110(2) . . ?
F64 C62 C63 109.0(19) . . ?
F65 C62 C61 104.2(16) . . ?
F64 C62 C61 106.8(18) . . ?
C63 C62 C61 119.5(18) . . ?
C62 C63 F66 106.6(19) . . ?
C62 C63 F67 106.1(18) . . ?
F66 C63 F67 103.6(17) . . ?
C62 C63 C64 122(2) . . ?
F66 C63 C64 110.5(18) . . ?
F67 C63 C64 106.4(17) . . ?
O61 C64 C65 127(2) . . ?
O61 C64 C63 110.6(19) . . ?
C65 C64 C63 122(2) . . ?
C64 C65 C66 123(2) . . ?
C64 C65 C70 129(2) . . ?
C66 C65 C70 107(2) . . ?
O62 C66 C65 128(2) . . ?
O62 C66 C67 126.5(19) . . ?
C65 C66 C67 105(2) . . ?
C66 C67 C68 104.9(18) . . ?
C66 C67 C72 103.1(19) . . ?
C68 C67 C72 104.2(19) . . ?
C66 C67 C71 113(2) . . ?
C68 C67 C71 112.5(19) . . ?
C72 C67 C71 118(2) . . ?
C67 C68 C69 102.3(17) . . ?
C67 C68 H68A 111.3 . . ?
C69 C68 H68A 111.3 . . ?
C67 C68 H68B 111.3 . . ?
C69 C68 H68B 111.3 . . ?
H68A C68 H68B 109.2 . . ?
C68 C69 C70 103.5(17) . . ?
C68 C69 H69A 111.1 . . ?
C70 C69 H69A 111.1 . . ?
C68 C69 H69B 111.1 . . ?
C70 C69 H69B 111.1 . . ?
H69A C69 H69B 109.0 . . ?
C65 C70 C69 103(2) . . ?
C65 C70 C72 101(2) . . ?
C69 C70 C72 100.5(19) . . ?
C65 C70 H70 116.7 . . ?
C69 C70 H70 116.7 . . ?
C72 C70 H70 116.7 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C74 109(2) . . ?
C73 C72 C67 116(2) . . ?
C74 C72 C67 112(2) . . ?
C73 C72 C70 115(2) . . ?
C74 C72 C70 113(2) . . ?
C67 C72 C70 91.6(19) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
F81 C81 F82 108.3(18) . . ?
F81 C81 F83 108.2(17) . . ?
F82 C81 F83 108.3(17) . . ?
F81 C81 C82 112(3) . . ?
F82 C81 C82 110(2) . . ?
F83 C81 C82 110(2) . . ?
F85 C82 F84 108(3) . . ?
F85 C82 C81 108(3) . . ?
F84 C82 C81 104(2) . . ?
F85 C82 C83 110(3) . . ?
F84 C82 C83 106(3) . . ?
C81 C82 C83 120(3) . . ?
F82B C81B F83B 107.7(19) . . ?
F82B C81B F81B 107.8(19) . . ?
F83B C81B F81B 107.5(19) . . ?
F82B C81B C82B 111(3) . . ?
F83B C81B C82B 110(3) . . ?
F81B C81B C82B 112(3) . . ?
F85B C82B F84B 104(4) . . ?
F85B C82B C81B 111(4) . . ?
F84B C82B C81B 109(3) . . ?
F85B C82B C83 110(4) . . ?
F84B C82B C83 97(4) . . ?
C81B C82B C83 123(4) . . ?
F86 C83 F87 108(2) . . ?
F86 C83 C82B 100(3) . . ?
F87 C83 C82B 110(3) . . ?
F86 C83 C82 108(2) . . ?
F87 C83 C82 104(2) . . ?
F86 C83 C84 113(2) . . ?
F87 C83 C84 108.5(18) . . ?
C82B C83 C84 117(3) . . ?
C82 C83 C84 115(2) . . ?
O63 C84 C85 124(2) . . ?
O63 C84 C83 114(2) . . ?
C85 C84 C83 121(2) . . ?
C84 C85 C86 119(2) . . ?
C84 C85 C90 133(2) . . ?
C86 C85 C90 107(2) . . ?
C89 C90 C85 108.3(18) . . ?
C89 C90 C92 104(2) . . ?
C85 C90 C92 100(2) . . ?
C89 C90 H90 114.5 . . ?
C85 C90 H90 114.5 . . ?
C92 C90 H90 114.5 . . ?
C90 C89 C88 100(2) . . ?
C90 C89 H89A 111.7 . . ?
C88 C89 H89A 111.7 . . ?
C90 C89 H89B 111.7 . . ?
C88 C89 H89B 111.7 . . ?
H89A C89 H89B 109.5 . . ?
C87 C88 C89 106.1(19) . . ?
C87 C88 H88A 110.5 . . ?
C89 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
C89 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C86 C87 C91 111.5(18) . . ?
C86 C87 C88 104.9(18) . . ?
C91 C87 C88 117.0(19) . . ?
C86 C87 C92 101.8(18) . . ?
C91 C87 C92 118.8(18) . . ?
C88 C87 C92 100.8(18) . . ?
O64 C86 C85 128(2) . . ?
O64 C86 C87 129(2) . . ?
C85 C86 C87 103.5(19) . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C94 C92 C87 113(2) . . ?
C94 C92 C93 112(2) . . ?
C87 C92 C93 112(2) . . ?
C94 C92 C90 110(2) . . ?
C87 C92 C90 92.5(17) . . ?
C93 C92 C90 116(2) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
F102 C101 F103 112.2(17) . . ?
F102 C101 F101 108.8(16) . . ?
F103 C101 F101 112.6(16) . . ?
F102 C101 C102 108.9(15) . . ?
F103 C101 C102 106.2(15) . . ?
F101 C101 C102 107.8(15) . . ?
F104 C102 F105 114(2) . . ?
F104 C102 C101 99.6(19) . . ?
F105 C102 C101 98.9(18) . . ?
F104 C102 C103 129(2) . . ?
F105 C102 C103 102(2) . . ?
C101 C102 C103 108.7(19) . . ?
F202 C201 F203 110.3(18) . . ?
F202 C201 F201 109.7(18) . . ?
F203 C201 F201 110.0(18) . . ?
F202 C201 C202 109.3(17) . . ?
F203 C201 C202 108.9(17) . . ?
F201 C201 C202 108.7(17) . . ?
F204 C202 F205 116(4) . . ?
F204 C202 C201 103(3) . . ?
F205 C202 C201 103(3) . . ?
F204 C202 C103 122(7) . . ?
F205 C202 C103 107(6) . . ?
C201 C202 C103 103(3) . . ?
F107 C103 F106 109(2) . . ?
F107 C103 C104 113(2) . . ?
F106 C103 C104 106(2) . . ?
F107 C103 C202 98(3) . . ?
F106 C103 C202 118(3) . . ?
C104 C103 C202 113(2) . . ?
F107 C103 C102 122(2) . . ?
F106 C103 C102 89.9(17) . . ?
C104 C103 C102 113(2) . . ?
O65 C104 C105 121(2) . . ?
O65 C104 C103 116(2) . . ?
C105 C104 C103 123(2) . . ?
C106 C105 C104 123(2) . . ?
C106 C105 C110 106.5(19) . . ?
C104 C105 C110 130(2) . . ?
O66 C106 C105 128.8(19) . . ?
O66 C106 C107 126.2(19) . . ?
C105 C106 C107 105.1(19) . . ?
C112 C107 C111 120(2) . . ?
C112 C107 C106 101.2(18) . . ?
C111 C107 C106 115.7(18) . . ?
C112 C107 C108 102.0(19) . . ?
C111 C107 C108 112(2) . . ?
C106 C107 C108 104.8(18) . . ?
C107 C108 C109 103(2) . . ?
C107 C108 H10A 111.2 . . ?
C109 C108 H10A 111.2 . . ?
C107 C108 H10B 111.2 . . ?
C109 C108 H10B 111.2 . . ?
H10A C108 H10B 109.1 . . ?
C110 C109 C108 102(2) . . ?
C110 C109 H10C 111.5 . . ?
C108 C109 H10C 111.5 . . ?
C110 C109 H10D 111.5 . . ?
C108 C109 H10D 111.5 . . ?
H10C C109 H10D 109.3 . . ?
C105 C110 C112 100.7(18) . . ?
C105 C110 C109 105(2) . . ?
C112 C110 C109 102(2) . . ?
C105 C110 H110 115.8 . . ?
C112 C110 H110 115.8 . . ?
C109 C110 H110 115.8 . . ?
C107 C111 H11D 109.5 . . ?
C107 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C107 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C114 107(2) . . ?
C113 C112 C107 112(2) . . ?
C114 C112 C107 118(2) . . ?
C113 C112 C110 110(2) . . ?
C114 C112 C110 114.5(19) . . ?
C107 C112 C110 95(2) . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C152 C151 N1 122.8(16) . . ?
C152 C151 H151 118.6 . . ?
N1 C151 H151 118.6 . . ?
C151 C152 C153 116.2(17) . . ?
C151 C152 H152 121.9 . . ?
C153 C152 H152 121.9 . . ?
N2 C153 C152 122.5(17) . . ?
N2 C153 H153 118.7 . . ?
C152 C153 H153 118.7 . . ?
N1 C154 N2 125.6(16) . . ?
N1 C154 C155 120.6(16) . . ?
N2 C154 C155 113.8(15) . . ?
N4 C155 N3 120.0(17) . . ?
N4 C155 C154 123.6(18) . . ?
N3 C155 C154 116.4(15) . . ?
N3 C156 C157 121.0(19) . . ?
N3 C156 H156 119.5 . . ?
C157 C156 H156 119.5 . . ?
C156 C157 C158 118(2) . . ?
C156 C157 C159 124(2) . . ?
C158 C157 C159 118(2) . . ?
C157 C158 N4 118.5(18) . . ?
C157 C158 H158 120.7 . . ?
N4 C158 H158 120.7 . . ?
C157 C159 H15A 109.5 . . ?
C157 C159 H15B 109.5 . . ?
H15A C159 H15B 109.5 . . ?
C157 C159 H15C 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
C154 N1 C151 117.1(15) . . ?
C154 N1 Yb1 125.7(12) . . ?
C151 N1 Yb1 116.5(11) . . ?
C153 N2 C154 115.6(14) . . ?
C153 N2 Yb2 122.2(12) . . ?
C154 N2 Yb2 122.0(11) . . ?
C155 N3 C156 120.4(16) . . ?
C155 N3 Yb2 117.0(12) . . ?
C156 N3 Yb2 116.2(11) . . ?
C155 N4 O7 123.1(17) . . ?
C155 N4 C158 121.0(17) . . ?
O7 N4 C158 115.9(16) . . ?

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
F1 C1 C2 F4 180(2) . . . . ?
F3 C1 C2 F4 60(3) . . . . ?
F2 C1 C2 F4 -61(3) . . . . ?
F1 C1 C2 F5 64(2) . . . . ?
F3 C1 C2 F5 -56(3) . . . . ?
F2 C1 C2 F5 -177(2) . . . . ?
F1 C1 C2 C3 -61(3) . . . . ?
F3 C1 C2 C3 179(3) . . . . ?
F2 C1 C2 C3 58(3) . . . . ?
F1B C1B C2B F4B 162(4) . . . . ?
F2B C1B C2B F4B -77(5) . . . . ?
F3B C1B C2B F4B 42(5) . . . . ?
F1B C1B C2B F5B 50(5) . . . . ?
F2B C1B C2B F5B 172(4) . . . . ?
F3B C1B C2B F5B -70(5) . . . . ?
F1B C1B C2B C3 -78(4) . . . . ?
F2B C1B C2B C3 44(4) . . . . ?
F3B C1B C2B C3 162(4) . . . . ?
F4B C2B C3 F6 -53(4) . . . . ?
F5B C2B C3 F6 67(4) . . . . ?
C1B C2B C3 F6 -171(3) . . . . ?
F4B C2B C3 F7 61(4) . . . . ?
F5B C2B C3 F7 -178(3) . . . . ?
C1B C2B C3 F7 -56(4) . . . . ?
F4B C2B C3 C4 -178(3) . . . . ?
F5B C2B C3 C4 -57(4) . . . . ?
C1B C2B C3 C4 64(4) . . . . ?
F4 C2 C3 F6 -69(3) . . . . ?
F5 C2 C3 F6 50(3) . . . . ?
C1 C2 C3 F6 171(2) . . . . ?
F4 C2 C3 F7 44(3) . . . . ?
F5 C2 C3 F7 163(2) . . . . ?
C1 C2 C3 F7 -76(3) . . . . ?
F4 C2 C3 C4 166(2) . . . . ?
F5 C2 C3 C4 -75(3) . . . . ?
C1 C2 C3 C4 46(4) . . . . ?
Yb1 O1 C4 C5 30(3) . . . . ?
Yb1 O1 C4 C3 -153.8(15) . . . . ?
F6 C3 C4 O1 151(2) . . . . ?
F7 C3 C4 O1 34(3) . . . . ?
C2B C3 C4 O1 -88(3) . . . . ?
C2 C3 C4 O1 -89(3) . . . . ?
F6 C3 C4 C5 -32(3) . . . . ?
F7 C3 C4 C5 -149(2) . . . . ?
C2B C3 C4 C5 88(3) . . . . ?
C2 C3 C4 C5 87(3) . . . . ?
F6 C3 C4 Yb1 128(2) . . . . ?
F7 C3 C4 Yb1 11(3) . . . . ?
C2B C3 C4 Yb1 -111(3) . . . . ?
C2 C3 C4 Yb1 -112(3) . . . . ?
O1 C4 C5 C6 -4(4) . . . . ?
C3 C4 C5 C6 -180(2) . . . . ?
Yb1 C4 C5 C6 12(2) . . . . ?
O1 C4 C5 C10 175(2) . . . . ?
C3 C4 C5 C10 -1(4) . . . . ?
Yb1 C4 C5 C10 -169(3) . . . . ?
Yb1 O2 C6 C5 -7(3) . . . . ?
Yb1 O2 C6 C7 167.1(16) . . . . ?
C4 C5 C6 O2 -9(4) . . . . ?
C10 C5 C6 O2 172(2) . . . . ?
C4 C5 C6 C7 176(2) . . . . ?
C10 C5 C6 C7 -3(2) . . . . ?
C4 C5 C6 Yb1 -12(2) . . . . ?
C10 C5 C6 Yb1 168.8(15) . . . . ?
O2 C6 C7 C12 151(2) . . . . ?
C5 C6 C7 C12 -34(2) . . . . ?
Yb1 C6 C7 C12 170(3) . . . . ?
O2 C6 C7 C11 20(3) . . . . ?
C5 C6 C7 C11 -165(2) . . . . ?
Yb1 C6 C7 C11 39(5) . . . . ?
O2 C6 C7 C8 -100(3) . . . . ?
C5 C6 C7 C8 75(2) . . . . ?
Yb1 C6 C7 C8 -81(4) . . . . ?
C12 C7 C8 C9 35(2) . . . . ?
C6 C7 C8 C9 -71.8(19) . . . . ?
C11 C7 C8 C9 167.0(17) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C5 70(2) . . . . ?
C8 C9 C10 C12 -32(2) . . . . ?
C4 C5 C10 C9 110(3) . . . . ?
C6 C5 C10 C9 -71(2) . . . . ?
C4 C5 C10 C12 -143(3) . . . . ?
C6 C5 C10 C12 35(2) . . . . ?
C6 C7 C12 C13 -65(2) . . . . ?
C11 C7 C12 C13 61(3) . . . . ?
C8 C7 C12 C13 -171.8(18) . . . . ?
C6 C7 C12 C10 54.2(19) . . . . ?
C11 C7 C12 C10 -179.5(18) . . . . ?
C8 C7 C12 C10 -52.4(18) . . . . ?
C6 C7 C12 C14 170(2) . . . . ?
C11 C7 C12 C14 -64(3) . . . . ?
C8 C7 C12 C14 64(2) . . . . ?
C9 C10 C12 C7 52.0(19) . . . . ?
C5 C10 C12 C7 -54.3(19) . . . . ?
C9 C10 C12 C13 172.9(19) . . . . ?
C5 C10 C12 C13 67(2) . . . . ?
C9 C10 C12 C14 -66(2) . . . . ?
C5 C10 C12 C14 -173(2) . . . . ?
F21 C21 C22 F24 44(5) . . . . ?
F23 C21 C22 F24 173(4) . . . . ?
F22 C21 C22 F24 -72(4) . . . . ?
F21 C21 C22 F25 -71(4) . . . . ?
F23 C21 C22 F25 58(4) . . . . ?
F22 C21 C22 F25 173(3) . . . . ?
F21 C21 C22 C23 171(4) . . . . ?
F23 C21 C22 C23 -59(5) . . . . ?
F22 C21 C22 C23 56(5) . . . . ?
F21B C21B C22B F24B 38(4) . . . . ?
F23B C21B C22B F24B 163(3) . . . . ?
F22B C21B C22B F24B -80(3) . . . . ?
F21B C21B C22B F25B -71(3) . . . . ?
F23B C21B C22B F25B 54(3) . . . . ?
F22B C21B C22B F25B 172(2) . . . . ?
F21B C21B C22B C23 177(3) . . . . ?
F23B C21B C22B C23 -59(4) . . . . ?
F22B C21B C22B C23 59(4) . . . . ?
F24 C22 C23 F27 39(4) . . . . ?
C21 C22 C23 F27 -86(4) . . . . ?
F25 C22 C23 F27 163(3) . . . . ?
F24 C22 C23 F26 -68(4) . . . . ?
C21 C22 C23 F26 167(4) . . . . ?
F25 C22 C23 F26 56(4) . . . . ?
F24 C22 C23 C24 169(4) . . . . ?
C21 C22 C23 C24 44(6) . . . . ?
F25 C22 C23 C24 -67(4) . . . . ?
F24B C22B C23 F27 54(4) . . . . ?
C21B C22B C23 F27 -81(4) . . . . ?
F25B C22B C23 F27 172(2) . . . . ?
F24B C22B C23 F26 -55(4) . . . . ?
C21B C22B C23 F26 170(3) . . . . ?
F25B C22B C23 F26 63(3) . . . . ?
F24B C22B C23 C24 -171(3) . . . . ?
C21B C22B C23 C24 54(5) . . . . ?
F25B C22B C23 C24 -53(3) . . . . ?
Yb1 O3 C24 C25 5(4) . . . . ?
Yb1 O3 C24 C23 -173.6(14) . . . . ?
F27 C23 C24 O3 36(3) . . . . ?
F26 C23 C24 O3 157(2) . . . . ?
C22 C23 C24 O3 -85(4) . . . . ?
C22B C23 C24 O3 -96(3) . . . . ?
F27 C23 C24 C25 -143(3) . . . . ?
F26 C23 C24 C25 -22(4) . . . . ?
C22 C23 C24 C25 96(4) . . . . ?
C22B C23 C24 C25 86(3) . . . . ?
O3 C24 C25 C26 -8(4) . . . . ?
C23 C24 C25 C26 170(2) . . . . ?
O3 C24 C25 C30 178(2) . . . . ?
C23 C24 C25 C30 -3(4) . . . . ?
Yb1 O4 C26 C25 6(3) . . . . ?
Yb1 O4 C26 C27 -178.2(15) . . . . ?
C24 C25 C26 O4 3(3) . . . . ?
C30 C25 C26 O4 178(2) . . . . ?
C24 C25 C26 C27 -174(2) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
O4 C26 C27 C31 18(3) . . . . ?
C25 C26 C27 C31 -165(2) . . . . ?
O4 C26 C27 C28 -107(3) . . . . ?
C25 C26 C27 C28 70(2) . . . . ?
O4 C26 C27 C32 147(2) . . . . ?
C25 C26 C27 C32 -36(2) . . . . ?
C26 C27 C28 C29 -74(2) . . . . ?
C31 C27 C28 C29 161(2) . . . . ?
C32 C27 C28 C29 31(2) . . . . ?
C27 C28 C29 C30 4(3) . . . . ?
C28 C29 C30 C25 65(3) . . . . ?
C28 C29 C30 C32 -39(3) . . . . ?
C24 C25 C30 C29 103(3) . . . . ?
C26 C25 C30 C29 -72(3) . . . . ?
C24 C25 C30 C32 -150(3) . . . . ?
C26 C25 C30 C32 36(2) . . . . ?
C29 C30 C32 C34 175(2) . . . . ?
C25 C30 C32 C34 64(3) . . . . ?
C29 C30 C32 C27 56(2) . . . . ?
C25 C30 C32 C27 -54.8(19) . . . . ?
C29 C30 C32 C33 -59(3) . . . . ?
C25 C30 C32 C33 -170(2) . . . . ?
C26 C27 C32 C30 57(2) . . . . ?
C31 C27 C32 C30 -179(2) . . . . ?
C28 C27 C32 C30 -52(2) . . . . ?
C26 C27 C32 C34 -64(3) . . . . ?
C31 C27 C32 C34 60(3) . . . . ?
C28 C27 C32 C34 -173(2) . . . . ?
C26 C27 C32 C33 173(2) . . . . ?
C31 C27 C32 C33 -62(3) . . . . ?
C28 C27 C32 C33 64(3) . . . . ?
F42 C41 C42 F44 55(2) . . . . ?
F43 C41 C42 F44 -67(2) . . . . ?
F41 C41 C42 F44 172.6(18) . . . . ?
F42 C41 C42 F45 -59(2) . . . . ?
F43 C41 C42 F45 178.7(16) . . . . ?
F41 C41 C42 F45 58(2) . . . . ?
F42 C41 C42 C43 178(2) . . . . ?
F43 C41 C42 C43 56(3) . . . . ?
F41 C41 C42 C43 -65(3) . . . . ?
F44 C42 C43 F47 50(2) . . . . ?
F45 C42 C43 F47 168.9(18) . . . . ?
C41 C42 C43 F47 -72(3) . . . . ?
F44 C42 C43 F46 -66(2) . . . . ?
F45 C42 C43 F46 53(2) . . . . ?
C41 C42 C43 F46 172.5(19) . . . . ?
F44 C42 C43 C44 174.4(17) . . . . ?
F45 C42 C43 C44 -67(2) . . . . ?
C41 C42 C43 C44 53(3) . . . . ?
Yb1 O5 C44 C45 -4(3) . . . . ?
Yb1 O5 C44 C43 174.5(11) . . . . ?
F47 C43 C44 O5 -175.3(17) . . . . ?
F46 C43 C44 O5 -50(2) . . . . ?
C42 C43 C44 O5 63(2) . . . . ?
F47 C43 C44 C45 3(3) . . . . ?
F46 C43 C44 C45 128(2) . . . . ?
C42 C43 C44 C45 -119(2) . . . . ?
O5 C44 C45 C46 -10(3) . . . . ?
C43 C44 C45 C46 172.2(17) . . . . ?
O5 C44 C45 C50 -180(2) . . . . ?
C43 C44 C45 C50 2(4) . . . . ?
Yb1 O6 C46 C47 -168.0(13) . . . . ?
Yb1 O6 C46 C45 10(3) . . . . ?
C44 C45 C46 O6 6(3) . . . . ?
C50 C45 C46 O6 178.6(19) . . . . ?
C44 C45 C46 C47 -175.6(17) . . . . ?
C50 C45 C46 C47 -3(2) . . . . ?
O6 C46 C47 C51 16(3) . . . . ?
C45 C46 C47 C51 -162.4(18) . . . . ?
O6 C46 C47 C52 146(2) . . . . ?
C45 C46 C47 C52 -32(2) . . . . ?
O6 C46 C47 C48 -110(2) . . . . ?
C45 C46 C47 C48 71.3(19) . . . . ?
C46 C47 C48 C49 -70(2) . . . . ?
C51 C47 C48 C49 160.4(19) . . . . ?
C52 C47 C48 C49 33(2) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C44 C45 C50 C49 99(3) . . . . ?
C46 C45 C50 C49 -72(2) . . . . ?
C44 C45 C50 C52 -152(2) . . . . ?
C46 C45 C50 C52 37(2) . . . . ?
C48 C49 C50 C45 68(2) . . . . ?
C48 C49 C50 C52 -37(2) . . . . ?
C46 C47 C52 C54 168.7(19) . . . . ?
C51 C47 C52 C54 -60(3) . . . . ?
C48 C47 C52 C54 64(2) . . . . ?
C46 C47 C52 C53 -65(2) . . . . ?
C51 C47 C52 C53 66(2) . . . . ?
C48 C47 C52 C53 -169.5(16) . . . . ?
C46 C47 C52 C50 52.0(18) . . . . ?
C51 C47 C52 C50 -177.1(18) . . . . ?
C48 C47 C52 C50 -52.6(18) . . . . ?
C45 C50 C52 C54 -172.9(19) . . . . ?
C49 C50 C52 C54 -62(2) . . . . ?
C45 C50 C52 C53 64(2) . . . . ?
C49 C50 C52 C53 174.3(19) . . . . ?
C45 C50 C52 C47 -53.6(18) . . . . ?
C49 C50 C52 C47 57(2) . . . . ?
F61 C61 C62 F65 -10(2) . . . . ?
F62 C61 C62 F65 -132.2(17) . . . . ?
F62B C61 C62 F65 -157(4) . . . . ?
F63B C61 C62 F65 60(4) . . . . ?
F63 C61 C62 F65 110.5(18) . . . . ?
F61B C61 C62 F65 -48(4) . . . . ?
F61 C61 C62 F64 102.5(17) . . . . ?
F62 C61 C62 F64 -19.9(19) . . . . ?
F62B C61 C62 F64 -45(4) . . . . ?
F63B C61 C62 F64 173(4) . . . . ?
F63 C61 C62 F64 -137.2(15) . . . . ?
F61B C61 C62 F64 64(4) . . . . ?
F61 C61 C62 C63 -133(2) . . . . ?
F62 C61 C62 C63 104(2) . . . . ?
F62B C61 C62 C63 79(5) . . . . ?
F63B C61 C62 C63 -63(5) . . . . ?
F63 C61 C62 C63 -13(3) . . . . ?
F61B C61 C62 C63 -171(4) . . . . ?
F65 C62 C63 F66 -55(2) . . . . ?
F64 C62 C63 F66 -171.4(16) . . . . ?
C61 C62 C63 F66 65(2) . . . . ?
F65 C62 C63 F67 55(2) . . . . ?
F64 C62 C63 F67 -61(2) . . . . ?
C61 C62 C63 F67 175.4(17) . . . . ?
F65 C62 C63 C64 176.7(18) . . . . ?
F64 C62 C63 C64 60(3) . . . . ?
C61 C62 C63 C64 -63(3) . . . . ?
Yb2 O61 C64 C65 8(3) . . . . ?
Yb2 O61 C64 C63 -171.9(13) . . . . ?
C62 C63 C64 O61 5(3) . . . . ?
F66 C63 C64 O61 -122.0(19) . . . . ?
F67 C63 C64 O61 126.2(18) . . . . ?
C62 C63 C64 C65 -175(2) . . . . ?
F66 C63 C64 C65 58(3) . . . . ?
F67 C63 C64 C65 -54(3) . . . . ?
O61 C64 C65 C66 1(4) . . . . ?
C63 C64 C65 C66 -179(2) . . . . ?
O61 C64 C65 C70 -179(2) . . . . ?
C63 C64 C65 C70 1(4) . . . . ?
Yb2 O62 C66 C65 -7(3) . . . . ?
Yb2 O62 C66 C67 168.8(15) . . . . ?
C64 C65 C66 O62 -1(4) . . . . ?
C70 C65 C66 O62 179(2) . . . . ?
C64 C65 C66 C67 -177(2) . . . . ?
C70 C65 C66 C67 2(2) . . . . ?
O62 C66 C67 C68 -105(2) . . . . ?
C65 C66 C67 C68 72(2) . . . . ?
O62 C66 C67 C72 147(2) . . . . ?
C65 C66 C67 C72 -37(2) . . . . ?
O62 C66 C67 C71 18(3) . . . . ?
C65 C66 C67 C71 -165(2) . . . . ?
C66 C67 C68 C69 -73(2) . . . . ?
C72 C67 C68 C69 36(2) . . . . ?
C71 C67 C68 C69 164(2) . . . . ?
C67 C68 C69 C70 2(2) . . . . ?
C64 C65 C70 C69 108(3) . . . . ?
C66 C65 C70 C69 -72(2) . . . . ?
C64 C65 C70 C72 -148(2) . . . . ?
C66 C65 C70 C72 32(2) . . . . ?
C68 C69 C70 C65 66(2) . . . . ?
C68 C69 C70 C72 -38(2) . . . . ?
C66 C67 C72 C73 172(2) . . . . ?
C68 C67 C72 C73 62(3) . . . . ?
C71 C67 C72 C73 -63(3) . . . . ?
C66 C67 C72 C74 -63(2) . . . . ?
C68 C67 C72 C74 -173(2) . . . . ?
C71 C67 C72 C74 62(3) . . . . ?
C66 C67 C72 C70 53(2) . . . . ?
C68 C67 C72 C70 -57(2) . . . . ?
C71 C67 C72 C70 178.1(19) . . . . ?
C65 C70 C72 C73 -170(2) . . . . ?
C69 C70 C72 C73 -64(3) . . . . ?
C65 C70 C72 C74 65(2) . . . . ?
C69 C70 C72 C74 170(2) . . . . ?
C65 C70 C72 C67 -50(2) . . . . ?
C69 C70 C72 C67 56(2) . . . . ?
F81 C81 C82 F85 -162(2) . . . . ?
F82 C81 C82 F85 -41(3) . . . . ?
F83 C81 C82 F85 78(3) . . . . ?
F81 C81 C82 F84 -46(3) . . . . ?
F82 C81 C82 F84 74(3) . . . . ?
F83 C81 C82 F84 -167(2) . . . . ?
F81 C81 C82 C83 71(3) . . . . ?
F82 C81 C82 C83 -168(2) . . . . ?
F83 C81 C82 C83 -49(3) . . . . ?
F82B C81B C82B F85B -59(5) . . . . ?
F83B C81B C82B F85B 60(5) . . . . ?
F81B C81B C82B F85B -180(5) . . . . ?
F82B C81B C82B F84B 56(5) . . . . ?
F83B C81B C82B F84B 175(4) . . . . ?
F81B C81B C82B F84B -65(5) . . . . ?
F82B C81B C82B C83 168(4) . . . . ?
F83B C81B C82B C83 -72(5) . . . . ?
F81B C81B C82B C83 48(5) . . . . ?
F85B C82B C83 F86 151(4) . . . . ?
F84B C82B C83 F86 43(4) . . . . ?
C81B C82B C83 F86 -76(4) . . . . ?
F85B C82B C83 F87 -96(4) . . . . ?
F84B C82B C83 F87 156(3) . . . . ?
C81B C82B C83 F87 38(5) . . . . ?
F85B C82B C83 C84 29(5) . . . . ?
F84B C82B C83 C84 -79(4) . . . . ?
C81B C82B C83 C84 162(3) . . . . ?
F85 C82 C83 F86 -171(3) . . . . ?
F84 C82 C83 F86 72(3) . . . . ?
C81 C82 C83 F86 -44(4) . . . . ?
F85 C82 C83 F87 -56(3) . . . . ?
F84 C82 C83 F87 -173(2) . . . . ?
C81 C82 C83 F87 70(3) . . . . ?
F85 C82 C83 C84 62(4) . . . . ?
F84 C82 C83 C84 -55(3) . . . . ?
C81 C82 C83 C84 -171(2) . . . . ?
Yb2 O63 C84 C85 -7(3) . . . . ?
Yb2 O63 C84 C83 173.0(13) . . . . ?
F86 C83 C84 O63 165.3(19) . . . . ?
F87 C83 C84 O63 46(3) . . . . ?
C82B C83 C84 O63 -80(3) . . . . ?
C82 C83 C84 O63 -70(3) . . . . ?
F86 C83 C84 C85 -14(3) . . . . ?
F87 C83 C84 C85 -134(2) . . . . ?
C82B C83 C84 C85 101(4) . . . . ?
C82 C83 C84 C85 110(3) . . . . ?
O63 C84 C85 C86 -11(3) . . . . ?
C83 C84 C85 C86 168.6(19) . . . . ?
O63 C84 C85 C90 180(2) . . . . ?
C83 C84 C85 C90 -1(4) . . . . ?
C84 C85 C90 C89 97(3) . . . . ?
C86 C85 C90 C89 -73(2) . . . . ?
C84 C85 C90 C92 -155(2) . . . . ?
C86 C85 C90 C92 35(2) . . . . ?
C85 C90 C89 C88 66(2) . . . . ?
C92 C90 C89 C88 -39(2) . . . . ?
C90 C89 C88 C87 4(2) . . . . ?
C89 C88 C87 C86 -73(2) . . . . ?
C89 C88 C87 C91 162.9(18) . . . . ?
C89 C88 C87 C92 32(2) . . . . ?
Yb2 O64 C86 C85 17(3) . . . . ?
Yb2 O64 C86 C87 -166.8(14) . . . . ?
C84 C85 C86 O64 6(3) . . . . ?
C90 C85 C86 O64 178(2) . . . . ?
C84 C85 C86 C87 -171.4(19) . . . . ?
C90 C85 C86 C87 1(2) . . . . ?
C91 C87 C86 O64 19(3) . . . . ?
C88 C87 C86 O64 -109(2) . . . . ?
C92 C87 C86 O64 147(2) . . . . ?
C91 C87 C86 C85 -164.0(17) . . . . ?
C88 C87 C86 C85 68(2) . . . . ?
C92 C87 C86 C85 -36(2) . . . . ?
C86 C87 C92 C94 169(2) . . . . ?
C91 C87 C92 C94 -69(3) . . . . ?
C88 C87 C92 C94 61(3) . . . . ?
C86 C87 C92 C93 -64(2) . . . . ?
C91 C87 C92 C93 59(3) . . . . ?
C88 C87 C92 C93 -172(2) . . . . ?
C86 C87 C92 C90 55(2) . . . . ?
C91 C87 C92 C90 178(2) . . . . ?
C88 C87 C92 C90 -53(2) . . . . ?
C89 C90 C92 C94 -58(2) . . . . ?
C85 C90 C92 C94 -169.3(18) . . . . ?
C89 C90 C92 C87 58(2) . . . . ?
C85 C90 C92 C87 -53(2) . . . . ?
C89 C90 C92 C93 175(2) . . . . ?
C85 C90 C92 C93 63(2) . . . . ?
F102 C101 C102 F104 -59(2) . . . . ?
F103 C101 C102 F104 -179.8(19) . . . . ?
F101 C101 C102 F104 59(2) . . . . ?
F102 C101 C102 F105 -175.3(19) . . . . ?
F103 C101 C102 F105 64(2) . . . . ?
F101 C101 C102 F105 -57(2) . . . . ?
F102 C101 C102 C103 78(2) . . . . ?
F103 C101 C102 C103 -43(2) . . . . ?
F101 C101 C102 C103 -163.7(19) . . . . ?
F202 C201 C202 F204 -50(6) . . . . ?
F203 C201 C202 F204 -171(6) . . . . ?
F201 C201 C202 F204 69(6) . . . . ?
F202 C201 C202 F205 -171(6) . . . . ?
F203 C201 C202 F205 68(6) . . . . ?
F201 C201 C202 F205 -51(6) . . . . ?
F202 C201 C202 C103 77(5) . . . . ?
F203 C201 C202 C103 -43(5) . . . . ?
F201 C201 C202 C103 -163(5) . . . . ?
F204 C202 C103 F107 179(4) . . . . ?
F205 C202 C103 F107 -44(4) . . . . ?
C201 C202 C103 F107 65(3) . . . . ?
F204 C202 C103 F106 -65(5) . . . . ?
F205 C202 C103 F106 72(5) . . . . ?
C201 C202 C103 F106 -179(3) . . . . ?
F204 C202 C103 C104 60(5) . . . . ?
F205 C202 C103 C104 -163(4) . . . . ?
C201 C202 C103 C104 -55(4) . . . . ?
F104 C102 C103 F107 -164(3) . . . . ?
F105 C102 C103 F107 -28(3) . . . . ?
C101 C102 C103 F107 75(3) . . . . ?
F104 C102 C103 F106 -52(3) . . . . ?
F105 C102 C103 F106 84(2) . . . . ?
C101 C102 C103 F106 -172.4(17) . . . . ?
F104 C102 C103 C104 55(4) . . . . ?
F105 C102 C103 C104 -169(2) . . . . ?
C101 C102 C103 C104 -65(3) . . . . ?
Yb2 O65 C104 C105 11(4) . . . . ?
Yb2 O65 C104 C103 -173.0(17) . . . . ?
F107 C103 C104 O65 162(2) . . . . ?
F106 C103 C104 O65 43(3) . . . . ?
C202 C103 C104 O65 -88(4) . . . . ?
C102 C103 C104 O65 -54(3) . . . . ?
F107 C103 C104 C105 -22(4) . . . . ?
F106 C103 C104 C105 -141(2) . . . . ?
C202 C103 C104 C105 88(4) . . . . ?
C102 C103 C104 C105 122(3) . . . . ?
O65 C104 C105 C106 -15(4) . . . . ?
C103 C104 C105 C106 169(2) . . . . ?
O65 C104 C105 C110 177(3) . . . . ?
C103 C104 C105 C110 1(5) . . . . ?
Yb2 O66 C106 C105 5(3) . . . . ?
Yb2 O66 C106 C107 -176.1(15) . . . . ?
C104 C105 C106 O66 7(4) . . . . ?
C110 C105 C106 O66 178(2) . . . . ?
C104 C105 C106 C107 -172(2) . . . . ?
C110 C105 C106 C107 -1(3) . . . . ?
O66 C106 C107 C112 148(2) . . . . ?
C105 C106 C107 C112 -33(2) . . . . ?
O66 C106 C107 C111 17(3) . . . . ?
C105 C106 C107 C111 -164(2) . . . . ?
O66 C106 C107 C108 -106(2) . . . . ?
C105 C106 C107 C108 73(2) . . . . ?
C112 C107 C108 C109 37(2) . . . . ?
C111 C107 C108 C109 165.6(19) . . . . ?
C106 C107 C108 C109 -68(2) . . . . ?
C107 C108 C109 C110 -1(2) . . . . ?
C106 C105 C110 C112 34(3) . . . . ?
C104 C105 C110 C112 -156(3) . . . . ?
C106 C105 C110 C109 -72(2) . . . . ?
C104 C105 C110 C109 98(3) . . . . ?
C108 C109 C110 C105 71(2) . . . . ?
C108 C109 C110 C112 -34(2) . . . . ?
C111 C107 C112 C113 66(3) . . . . ?
C106 C107 C112 C113 -62(2) . . . . ?
C108 C107 C112 C113 -170.4(19) . . . . ?
C111 C107 C112 C114 -59(3) . . . . ?
C106 C107 C112 C114 172(2) . . . . ?
C108 C107 C112 C114 64(3) . . . . ?
C111 C107 C112 C110 179.6(19) . . . . ?
C106 C107 C112 C110 51(2) . . . . ?
C108 C107 C112 C110 -56.7(18) . . . . ?
C105 C110 C112 C113 64(2) . . . . ?
C109 C110 C112 C113 171.6(19) . . . . ?
C105 C110 C112 C114 -175(2) . . . . ?
C109 C110 C112 C114 -68(3) . . . . ?
C105 C110 C112 C107 -52(2) . . . . ?
C109 C110 C112 C107 55.7(19) . . . . ?
N1 C151 C152 C153 -3(3) . . . . ?
C151 C152 C153 N2 -1(3) . . . . ?
N1 C154 C155 N4 -19(3) . . . . ?
N2 C154 C155 N4 161(2) . . . . ?
N1 C154 C155 N3 162.7(17) . . . . ?
N2 C154 C155 N3 -17(3) . . . . ?
N3 C156 C157 C158 -6(4) . . . . ?
N3 C156 C157 C159 180(3) . . . . ?
C156 C157 C158 N4 3(4) . . . . ?
C159 C157 C158 N4 178(3) . . . . ?
N2 C154 N1 C151 -2(3) . . . . ?
C155 C154 N1 C151 178.8(18) . . . . ?
N2 C154 N1 Yb1 168.3(14) . . . . ?
C155 C154 N1 Yb1 -11(2) . . . . ?
C152 C151 N1 C154 4(3) . . . . ?
C152 C151 N1 Yb1 -166.9(17) . . . . ?
C152 C153 N2 C154 3(3) . . . . ?
C152 C153 N2 Yb2 -172.1(16) . . . . ?
N1 C154 N2 C153 -2(3) . . . . ?
C155 C154 N2 C153 178.0(19) . . . . ?
N1 C154 N2 Yb2 173.2(14) . . . . ?
C155 C154 N2 Yb2 -7(2) . . . . ?
N4 C155 N3 C156 5(3) . . . . ?
C154 C155 N3 C156 -176.9(19) . . . . ?
N4 C155 N3 Yb2 -145.7(16) . . . . ?
C154 C155 N3 Yb2 32(2) . . . . ?
C157 C156 N3 C155 2(3) . . . . ?
C157 C156 N3 Yb2 153.1(19) . . . . ?
N3 C155 N4 O7 172.1(17) . . . . ?
C154 C155 N4 O7 -6(3) . . . . ?
N3 C155 N4 C158 -8(3) . . . . ?
C154 C155 N4 C158 174.1(19) . . . . ?
Yb1 O7 N4 C155 68(2) . . . . ?
Yb1 O7 N4 C158 -111.9(16) . . . . ?
C157 C158 N4 C155 4(3) . . . . ?
C157 C158 N4 O7 -176(2) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SL13                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_HD396p
_database_code_depnum_ccdc_archive 'CCDC 2482212'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 08 juillet 2021                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C93 H92 Dy2 F42 N4 O13'
_chemical_formula_sum            'C93 H92 Dy2 F42 N4 O13'
_chemical_formula_weight         2596.70
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.3763(6)
_cell_length_b                   21.8829(6)
_cell_length_c                   23.9653(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10685.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.1721
_cell_measurement_theta_max      26.4844
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0223971
_diffrn_orient_matrix_UB_21      0.0413870
_diffrn_orient_matrix_UB_31      0.0139287
_diffrn_orient_matrix_UB_12      0.0196056
_diffrn_orient_matrix_UB_22      0.0032394
_diffrn_orient_matrix_UB_32      -0.0411512
_diffrn_orient_matrix_UB_13      -0.0325273
_diffrn_orient_matrix_UB_23      0.0222291
_diffrn_orient_matrix_UB_33      -0.0137471


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5168
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.519
_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  0.644
_exptl_absorpt_correction_T_max  0.772

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      576                                        #
# Total length of scans      :   288.00 (deg.)                                 #
# Rotation speed             :    66.00 sec./deg.                              #
# Total exposition time      :      5 h  16.8 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   33.0  0.50    35.0   191   95.5  344.0  251.7   84.5   28.5 150.0 #
#  2 Omega   33.0  0.50    35.0   191   95.5  344.0  252.0  147.7   27.6 150.0 #
#  3 Omega   33.0  0.50    35.0   194   97.0  344.0  250.1  244.1   31.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_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           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0590
_diffrn_reflns_av_r_equivalents  0.0416
_diffrn_reflns_number            73824
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             24497
_reflns_number_gt                19822
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

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

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

#------------------------------------------------------------------------------#
#                            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)+(0.0396P)²+6.3658P] 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         24497
_refine_ls_number_parameters     1404
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
Flack x determined using 7883 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(3)

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.45152(2) 0.65637(2) 0.21937(2) 0.02193(7) Uani 1 1 d . . . . .
Dy2 Dy 0.78473(2) 0.68586(2) 0.28904(2) 0.02343(8) Uani 1 1 d . . . . .
O1 O 0.4351(2) 0.5773(2) 0.1603(2) 0.0273(11) Uani 1 1 d . . . . .
O2 O 0.3445(2) 0.6707(2) 0.18681(19) 0.0269(11) Uani 1 1 d . . . . .
O3 O 0.4204(2) 0.7024(2) 0.29902(19) 0.0270(11) Uani 1 1 d . . . . .
O4 O 0.3903(2) 0.5823(2) 0.2705(2) 0.0279(11) Uani 1 1 d . . . . .
O5 O 0.4537(2) 0.7502(2) 0.1779(2) 0.0330(11) Uani 1 1 d . . . . .
O6 O 0.5433(2) 0.6538(2) 0.15745(18) 0.0287(10) Uani 1 1 d . . . . .
O7 O 0.5258(2) 0.5965(2) 0.2699(2) 0.0289(11) Uani 1 1 d . . . . .
O101 O 0.7806(2) 0.7525(2) 0.36223(19) 0.0285(10) Uani 1 1 d . . . . .
O102 O 0.7104(2) 0.6406(2) 0.3544(2) 0.0284(11) Uani 1 1 d . . . . .
O103 O 0.8183(2) 0.6591(2) 0.2018(2) 0.0336(11) Uani 1 1 d . . . . .
O104 O 0.7997(2) 0.7781(2) 0.2405(2) 0.0272(11) Uani 1 1 d . . . . .
O105 O 0.8240(2) 0.5909(2) 0.3054(2) 0.0328(12) Uani 1 1 d . . . . .
O106 O 0.8971(2) 0.7002(2) 0.3064(2) 0.0310(12) Uani 1 1 d . . . . .
N1 N 0.5547(3) 0.7174(2) 0.2619(2) 0.0238(12) Uani 1 1 d . . . . .
N2 N 0.6694(2) 0.7325(2) 0.2762(2) 0.0239(12) Uani 1 1 d . . . . .
N3 N 0.6949(3) 0.6197(3) 0.2410(2) 0.0271(13) Uani 1 1 d . . . . .
N4 N 0.5869(3) 0.5877(3) 0.2539(2) 0.0272(13) Uani 1 1 d . . . . .
C1 C 0.4561(7) 0.5153(5) 0.0379(5) 0.076(4) Uani 1 1 d . . . . .
C2 C 0.4079(5) 0.4726(4) 0.0663(4) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.3962(4) 0.4822(3) 0.1300(3) 0.0327(17) Uani 1 1 d . . . . .
C4 C 0.3824(3) 0.5480(3) 0.1485(3) 0.0276(15) Uani 1 1 d . . . . .
C5 C 0.3202(3) 0.5706(3) 0.1486(3) 0.0288(16) Uani 1 1 d . . . . .
C6 C 0.3061(3) 0.6326(3) 0.1664(3) 0.0259(15) Uani 1 1 d . . . . .
C7 C 0.2329(3) 0.6417(3) 0.1592(3) 0.0287(16) Uani 1 1 d . . . . .
C8 C 0.2034(3) 0.6022(4) 0.2066(3) 0.0396(19) Uani 1 1 d . . . . .
H8A H 0.225315 0.610834 0.242583 0.047 Uiso 1 1 calc R U . . .
H8B H 0.155757 0.610001 0.210630 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2162(4) 0.5356(4) 0.1879(3) 0.0426(19) Uani 1 1 d . . . . .
H9A H 0.242925 0.513247 0.215729 0.051 Uiso 1 1 calc R U . . .
H9B H 0.174492 0.513250 0.181846 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2535(3) 0.5441(4) 0.1333(3) 0.0340(17) Uani 1 1 d . . . . .
H10 H 0.254966 0.507263 0.108628 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2109(4) 0.7078(3) 0.1587(3) 0.0378(18) Uani 1 1 d . . . . .
H11A H 0.224603 0.727696 0.193486 0.057 Uiso 1 1 calc R U . . .
H11B H 0.162992 0.709579 0.155520 0.057 Uiso 1 1 calc R U . . .
H11C H 0.230853 0.728948 0.126930 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2202(4) 0.6013(3) 0.1074(3) 0.0348(17) Uani 1 1 d . . . . .
C13 C 0.2535(4) 0.6239(4) 0.0543(3) 0.0406(19) Uani 1 1 d . . . . .
H13A H 0.232142 0.661556 0.041633 0.061 Uiso 1 1 calc R U . . .
H13B H 0.249819 0.592619 0.025171 0.061 Uiso 1 1 calc R U . . .
H13C H 0.299943 0.632042 0.061874 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1465(4) 0.5922(4) 0.0943(4) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.128149 0.630349 0.079568 0.080 Uiso 1 1 calc R U . . .
H14B H 0.123170 0.580789 0.128490 0.080 Uiso 1 1 calc R U . . .
H14C H 0.141408 0.559711 0.066456 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2771(7) 0.7767(5) 0.3437(6) 0.091(4) Uani 1 1 d . U . . .
C22 C 0.3428(6) 0.7918(5) 0.3639(5) 0.073(3) Uani 1 1 d . U . . .
C23 C 0.3909(4) 0.7417(3) 0.3850(3) 0.0394(19) Uani 1 1 d . . . . .
C24 C 0.3958(3) 0.6869(3) 0.3463(3) 0.0272(15) Uani 1 1 d . . . . .
C25 C 0.3744(3) 0.6299(3) 0.3608(3) 0.0261(15) Uani 1 1 d . . . . .
C26 C 0.3725(3) 0.5811(3) 0.3201(3) 0.0257(15) Uani 1 1 d . . . . .
C27 C 0.3445(3) 0.5257(3) 0.3489(3) 0.0285(16) Uani 1 1 d . . . . .
C28 C 0.2699(3) 0.5434(4) 0.3580(3) 0.0381(19) Uani 1 1 d . . . . .
H28A H 0.250233 0.559228 0.323074 0.046 Uiso 1 1 calc R U . . .
H28B H 0.244181 0.507690 0.370856 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2724(4) 0.5933(4) 0.4031(3) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.252536 0.631830 0.389542 0.053 Uiso 1 1 calc R U . . .
H29B H 0.249318 0.580103 0.437383 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3457(4) 0.6012(3) 0.4138(3) 0.0307(16) Uani 1 1 d . . . . .
H30 H 0.356991 0.622985 0.449210 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3555(4) 0.4661(3) 0.3188(3) 0.0408(19) Uani 1 1 d . . . . .
H31A H 0.336857 0.468724 0.281186 0.061 Uiso 1 1 calc R U . . .
H31B H 0.333987 0.433003 0.339404 0.061 Uiso 1 1 calc R U . . .
H31C H 0.402643 0.457931 0.316306 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3725(4) 0.5350(3) 0.4095(3) 0.0315(17) Uani 1 1 d . . . . .
C33 C 0.3436(4) 0.4911(4) 0.4517(3) 0.044(2) Uani 1 1 d . . . . .
H33A H 0.360913 0.449967 0.444994 0.066 Uiso 1 1 calc R U . . .
H33B H 0.295704 0.490600 0.447932 0.066 Uiso 1 1 calc R U . . .
H33C H 0.355446 0.504319 0.489430 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4471(4) 0.5305(3) 0.4112(3) 0.0365(17) Uani 1 1 d . . . . .
H34A H 0.462815 0.542896 0.448162 0.055 Uiso 1 1 calc R U . . .
H34B H 0.465957 0.557365 0.382759 0.055 Uiso 1 1 calc R U . . .
H34C H 0.460405 0.488187 0.403896 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3515(6) 0.8218(6) 0.0960(7) 0.092(5) Uani 1 1 d . . . . .
C42 C 0.4131(6) 0.8561(5) 0.0903(6) 0.081(4) Uani 1 1 d . . . . .
C43 C 0.4689(4) 0.8442(4) 0.1328(4) 0.052(2) Uani 1 1 d . . . . .
C44 C 0.4889(4) 0.7778(3) 0.1419(3) 0.0368(19) Uani 1 1 d . . . . .
C45 C 0.5389(4) 0.7518(4) 0.1113(3) 0.0354(18) Uani 1 1 d . . . . .
C46 C 0.5633(3) 0.6918(4) 0.1224(3) 0.0285(16) Uani 1 1 d . . . . .
C47 C 0.6216(4) 0.6808(4) 0.0843(3) 0.0400(19) Uani 1 1 d . . . . .
C48 C 0.6752(4) 0.7255(4) 0.1076(4) 0.047(2) Uani 1 1 d . . . . .
H48A H 0.679995 0.720675 0.148489 0.057 Uiso 1 1 calc R U . . .
H48B H 0.718223 0.717602 0.089754 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6500(4) 0.7907(4) 0.0929(4) 0.053(2) Uani 1 1 d . . . . .
H49A H 0.644410 0.816083 0.126736 0.064 Uiso 1 1 calc R U . . .
H49B H 0.679906 0.811715 0.066614 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5833(4) 0.7762(4) 0.0653(3) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.564201 0.810297 0.042813 0.059 Uiso 1 1 calc R U . . .
C51 C 0.6440(4) 0.6159(4) 0.0782(4) 0.049(2) Uani 1 1 d . . . . .
H51A H 0.655614 0.599461 0.114941 0.074 Uiso 1 1 calc R U . . .
H51B H 0.682490 0.614439 0.053704 0.074 Uiso 1 1 calc R U . . .
H51C H 0.608604 0.591349 0.061962 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5978(4) 0.7168(5) 0.0319(3) 0.052(2) Uani 1 1 d . . . . .
C53 C 0.6519(5) 0.7237(5) -0.0140(4) 0.071(3) Uani 1 1 d . . . . .
H53A H 0.657155 0.684729 -0.033751 0.107 Uiso 1 1 calc R U . . .
H53B H 0.693586 0.735094 0.003462 0.107 Uiso 1 1 calc R U . . .
H53C H 0.638791 0.755434 -0.040625 0.107 Uiso 1 1 calc R U . . .
C54 C 0.5367(4) 0.6896(5) 0.0046(4) 0.067(3) Uani 1 1 d . . . . .
H54A H 0.546607 0.648415 -0.008978 0.100 Uiso 1 1 calc R U . . .
H54B H 0.523162 0.715444 -0.026748 0.100 Uiso 1 1 calc R U . . .
H54C H 0.501129 0.687573 0.032078 0.100 Uiso 1 1 calc R U . . .
C61 C 0.5446(3) 0.7768(3) 0.2740(3) 0.0266(14) Uani 1 1 d . . . . .
H61 H 0.500993 0.792213 0.274194 0.032 Uiso 1 1 calc R U . . .
C62 C 0.5955(3) 0.8157(3) 0.2862(3) 0.0308(15) Uani 1 1 d . . . . .
H62 H 0.587897 0.857685 0.293914 0.037 Uiso 1 1 calc R U . . .
C63 C 0.6577(3) 0.7917(3) 0.2867(3) 0.0268(14) Uani 1 1 d . . . . .
H63 H 0.693707 0.817841 0.294795 0.032 Uiso 1 1 calc R U . . .
C64 C 0.6167(3) 0.6980(3) 0.2646(3) 0.0206(13) Uani 1 1 d . . . . .
C65 C 0.6324(3) 0.6330(3) 0.2527(3) 0.0226(14) Uani 1 1 d . . . . .
C66 C 0.7120(4) 0.5638(3) 0.2269(4) 0.040(2) Uani 1 1 d . . . . .
H66 H 0.756522 0.555987 0.217571 0.049 Uiso 1 1 calc R U . . .
C67 C 0.6671(4) 0.5157(4) 0.2253(5) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.6041(4) 0.5300(4) 0.2402(4) 0.048(2) Uani 1 1 d . . . . .
H68 H 0.571827 0.498706 0.240841 0.058 Uiso 1 1 calc R U . . .
C69 C 0.6872(5) 0.4526(4) 0.2103(7) 0.095(5) Uani 1 1 d . . . . .
H69A H 0.655220 0.423437 0.225392 0.143 Uiso 1 1 calc R U . . .
H69B H 0.730592 0.443979 0.226084 0.143 Uiso 1 1 calc R U . . .
H69C H 0.688949 0.448563 0.169622 0.143 Uiso 1 1 calc R U . . .
C101 C 0.8742(4) 0.8473(4) 0.4037(4) 0.047(2) Uani 1 1 d . . . . .
C102 C 0.8010(4) 0.8655(3) 0.4105(3) 0.0341(18) Uani 1 1 d . . . . .
C103 C 0.7544(3) 0.8194(3) 0.4372(3) 0.0307(16) Uani 1 1 d . . . . .
C104 C 0.7439(3) 0.7590(3) 0.4054(3) 0.0266(15) Uani 1 1 d . . . . .
C105 C 0.6987(3) 0.7185(3) 0.4244(3) 0.0294(16) Uani 1 1 d . . . . .
C106 C 0.6849(3) 0.6618(3) 0.3978(3) 0.0274(15) Uani 1 1 d . . . . .
C107 C 0.6300(4) 0.6314(3) 0.4311(3) 0.0312(16) Uani 1 1 d . . . . .
C108 C 0.5687(4) 0.6721(4) 0.4173(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.564620 0.678879 0.376654 0.047 Uiso 1 1 calc R U . . .
H10B H 0.527858 0.653016 0.431337 0.047 Uiso 1 1 calc R U . . .
C109 C 0.5832(4) 0.7330(4) 0.4484(4) 0.043(2) Uani 1 1 d . . . . .
H10C H 0.584341 0.767943 0.422142 0.052 Uiso 1 1 calc R U . . .
H10D H 0.549936 0.741113 0.477614 0.052 Uiso 1 1 calc R U . . .
C110 C 0.6517(4) 0.7211(4) 0.4743(3) 0.0382(19) Uani 1 1 d . . . . .
H110 H 0.664734 0.749689 0.504917 0.046 Uiso 1 1 calc R U . . .
C111 C 0.6210(4) 0.5637(3) 0.4195(4) 0.0402(19) Uani 1 1 d . . . . .
H11D H 0.608102 0.557958 0.380401 0.060 Uiso 1 1 calc R U . . .
H11E H 0.586664 0.547358 0.443909 0.060 Uiso 1 1 calc R U . . .
H11F H 0.662298 0.542210 0.426543 0.060 Uiso 1 1 calc R U . . .
C112 C 0.6473(4) 0.6532(4) 0.4909(3) 0.0394(18) Uani 1 1 d . . . . .
C113 C 0.5939(5) 0.6395(4) 0.5341(4) 0.057(3) Uani 1 1 d . . . . .
H11G H 0.587435 0.595175 0.536716 0.086 Uiso 1 1 calc R U . . .
H11H H 0.552779 0.658994 0.522746 0.086 Uiso 1 1 calc R U . . .
H11I H 0.607449 0.655390 0.570577 0.086 Uiso 1 1 calc R U . . .
C114 C 0.7108(5) 0.6263(4) 0.5124(4) 0.059(2) Uani 1 1 d . . . . .
H11J H 0.745412 0.631876 0.484410 0.088 Uiso 1 1 calc R U . . .
H11K H 0.704778 0.582550 0.519579 0.088 Uiso 1 1 calc R U . . .
H11L H 0.723451 0.646905 0.547037 0.088 Uiso 1 1 calc R U . . .
C121 C 0.9524(5) 0.5559(4) 0.0890(5) 0.104(5) Uani 1 1 d D . . . .
C122 C 0.9270(4) 0.6002(4) 0.1311(5) 0.074(3) Uani 1 1 d D U . . .
C123 C 0.8685(4) 0.6401(4) 0.1159(3) 0.042(2) Uani 1 1 d . . . . .
C124 C 0.8487(3) 0.6851(4) 0.1619(3) 0.0320(16) Uani 1 1 d . . . . .
C125 C 0.8619(3) 0.7470(4) 0.1588(3) 0.0319(17) Uani 1 1 d . . . . .
C126 C 0.8344(3) 0.7891(3) 0.1980(3) 0.0262(15) Uani 1 1 d . . . . .
C127 C 0.8515(3) 0.8528(3) 0.1776(3) 0.0308(16) Uani 1 1 d . . . . .
C128 C 0.8095(4) 0.8600(4) 0.1232(3) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.763455 0.847685 0.129897 0.049 Uiso 1 1 calc R U . . .
H12B H 0.810283 0.902779 0.109810 0.049 Uiso 1 1 calc R U . . .
C129 C 0.8429(4) 0.8168(4) 0.0806(3) 0.044(2) Uani 1 1 d . . . . .
H12C H 0.811595 0.786047 0.066049 0.053 Uiso 1 1 calc R U . . .
H12D H 0.861854 0.839901 0.048951 0.053 Uiso 1 1 calc R U . . .
C130 C 0.8970(4) 0.7865(4) 0.1162(4) 0.043(2) Uani 1 1 d . . . . .
H130 H 0.932170 0.765279 0.094478 0.051 Uiso 1 1 calc R U . . .
C131 C 0.8412(4) 0.9027(3) 0.2202(4) 0.0444(19) Uani 1 1 d . . . . .
H13D H 0.795842 0.901463 0.233631 0.067 Uiso 1 1 calc R U . . .
H13E H 0.849847 0.942543 0.202910 0.067 Uiso 1 1 calc R U . . .
H13F H 0.871318 0.896610 0.251560 0.067 Uiso 1 1 calc R U . . .
C132 C 0.9211(4) 0.8400(4) 0.1531(3) 0.0408(19) Uani 1 1 d . . . . .
C133 C 0.9491(4) 0.8943(4) 0.1205(4) 0.057(2) Uani 1 1 d . . . . .
H13G H 0.957162 0.928332 0.146191 0.085 Uiso 1 1 calc R U . . .
H13H H 0.917684 0.906979 0.091855 0.085 Uiso 1 1 calc R U . . .
H13I H 0.990455 0.882210 0.102783 0.085 Uiso 1 1 calc R U . . .
C134 C 0.9712(4) 0.8209(4) 0.1971(4) 0.056(2) Uani 1 1 d . . . . .
H13J H 1.012984 0.811148 0.178940 0.083 Uiso 1 1 calc R U . . .
H13K H 0.955052 0.784871 0.217115 0.083 Uiso 1 1 calc R U . . .
H13L H 0.977749 0.854523 0.223584 0.083 Uiso 1 1 calc R U . . .
C141 C 0.8070(8) 0.4851(7) 0.4042(7) 0.115(3) Uani 1 1 d . U . . .
C142 C 0.8585(8) 0.4674(6) 0.3713(7) 0.105(3) Uani 1 1 d . U . . .
C143 C 0.8782(4) 0.4971(4) 0.3163(4) 0.0408(19) Uani 1 1 d . U . . .
C144 C 0.8797(4) 0.5668(3) 0.3165(3) 0.0324(17) Uani 1 1 d . U . . .
C145 C 0.9360(4) 0.5992(3) 0.3284(3) 0.0345(18) Uani 1 1 d . . . . .
C146 C 0.9405(3) 0.6635(3) 0.3219(3) 0.0288(15) Uani 1 1 d . . . . .
C147 C 1.0114(3) 0.6816(4) 0.3347(3) 0.0364(18) Uani 1 1 d . . . . .
C148 C 1.0501(4) 0.6542(4) 0.2852(4) 0.0463(18) Uani 1 1 d . . . . .
H14D H 1.095897 0.669355 0.285250 0.056 Uiso 1 1 calc R U . . .
H14E H 1.029303 0.665406 0.249323 0.056 Uiso 1 1 calc R U . . .
C149 C 1.0484(4) 0.5842(4) 0.2939(4) 0.054(2) Uani 1 1 d . . . . .
H14F H 1.092933 0.567566 0.300648 0.065 Uiso 1 1 calc R U . . .
H14G H 1.028689 0.563079 0.261425 0.065 Uiso 1 1 calc R U . . .
C150 C 1.0044(4) 0.5782(4) 0.3466(4) 0.044(2) Uani 1 1 d . . . . .
H150 H 1.006340 0.537900 0.366217 0.052 Uiso 1 1 calc R U . . .
C151 C 1.0238(4) 0.7474(4) 0.3452(4) 0.043(2) Uani 1 1 d . . . . .
H15A H 1.009205 0.771378 0.312956 0.065 Uiso 1 1 calc R U . . .
H15B H 1.070870 0.753937 0.351123 0.065 Uiso 1 1 calc R U . . .
H15C H 0.999550 0.760385 0.378462 0.065 Uiso 1 1 calc R U . . .
C152 C 1.0257(4) 0.6349(4) 0.3819(4) 0.043(2) Uani 1 1 d . . . . .
C153 C 1.0987(4) 0.6333(5) 0.3994(5) 0.059(3) Uani 1 1 d . . . . .
H15D H 1.107954 0.667706 0.424286 0.089 Uiso 1 1 calc R U . . .
H15E H 1.126430 0.636190 0.366112 0.089 Uiso 1 1 calc R U . . .
H15F H 1.107865 0.594816 0.418864 0.089 Uiso 1 1 calc R U . . .
C154 C 0.9846(4) 0.6453(4) 0.4340(4) 0.049(2) Uani 1 1 d . . . . .
H15G H 0.993304 0.612718 0.461027 0.074 Uiso 1 1 calc R U . . .
H15H H 0.937959 0.645110 0.424013 0.074 Uiso 1 1 calc R U . . .
H15I H 0.996024 0.684893 0.450513 0.074 Uiso 1 1 calc R U . . .
F1 F 0.4629(4) 0.4981(3) -0.0159(2) 0.089(2) Uani 1 1 d . . . . .
F2 F 0.5144(3) 0.5097(3) 0.0635(3) 0.094(2) Uani 1 1 d . . . . .
F3 F 0.4364(4) 0.5721(2) 0.0387(2) 0.086(2) Uani 1 1 d . . . . .
F4 F 0.4272(3) 0.4149(2) 0.0577(2) 0.0628(16) Uani 1 1 d . . . . .
F5 F 0.3494(3) 0.4820(2) 0.0383(2) 0.0608(14) Uani 1 1 d . . . . .
F6 F 0.4496(2) 0.46037(19) 0.1567(2) 0.0519(12) Uani 1 1 d . . . . .
F7 F 0.3467(2) 0.44378(19) 0.1428(2) 0.0425(11) Uani 1 1 d . . . . .
F21 F 0.2758(3) 0.7359(3) 0.3014(3) 0.0837(19) Uani 1 1 d . U . . .
F22 F 0.2479(4) 0.7512(3) 0.3907(4) 0.117(3) Uani 1 1 d . U . . .
F23 F 0.2426(3) 0.8252(3) 0.3282(3) 0.094(2) Uani 1 1 d . U . . .
F24 F 0.3393(3) 0.8373(2) 0.4007(2) 0.0649(15) Uani 1 1 d . U . . .
F25 F 0.3703(3) 0.8187(3) 0.3144(3) 0.088(2) Uani 1 1 d . U . . .
F26 F 0.4492(3) 0.7699(2) 0.3888(2) 0.0629(15) Uani 1 1 d . . . . .
F27 F 0.3731(4) 0.7284(2) 0.4371(2) 0.091(2) Uani 1 1 d . . . . .
F41 F 0.3589(3) 0.7631(3) 0.0871(3) 0.084(2) Uani 1 1 d . . . . .
F42 F 0.3272(3) 0.8280(4) 0.1485(4) 0.112(3) Uani 1 1 d . . . . .
F43 F 0.3075(3) 0.8420(4) 0.0594(4) 0.135(4) Uani 1 1 d . . . . .
F44 F 0.3985(4) 0.9159(3) 0.0910(4) 0.134(4) Uani 1 1 d . . . . .
F45 F 0.4389(4) 0.8414(4) 0.0385(3) 0.099(2) Uani 1 1 d . . . . .
F46 F 0.4498(3) 0.8681(2) 0.1824(3) 0.0758(17) Uani 1 1 d . . . . .
F47 F 0.5200(3) 0.8787(2) 0.1158(3) 0.0767(19) Uani 1 1 d . . . . .
F101 F 0.8887(2) 0.8336(2) 0.3523(2) 0.0583(14) Uani 1 1 d . . . . .
F102 F 0.8883(3) 0.7968(3) 0.4330(3) 0.0764(18) Uani 1 1 d . . . . .
F103 F 0.9123(3) 0.8906(3) 0.4199(4) 0.119(3) Uani 1 1 d . . . . .
F104 F 0.7780(2) 0.88289(18) 0.36025(17) 0.0381(10) Uani 1 1 d . . . . .
F105 F 0.8007(2) 0.91567(18) 0.44379(19) 0.0452(12) Uani 1 1 d . . . . .
F106 F 0.6955(2) 0.84846(19) 0.44198(19) 0.0422(11) Uani 1 1 d . . . . .
F107 F 0.7751(2) 0.8090(2) 0.48966(17) 0.0444(11) Uani 1 1 d . . . . .
F121 F 0.9900(5) 0.5898(4) 0.0522(4) 0.098(2) Uani 0.679(9) 1 d D . P A 1
F122 F 0.9926(5) 0.5148(4) 0.1084(5) 0.098(2) Uani 0.679(9) 1 d D . P A 1
F123 F 0.9083(5) 0.5308(5) 0.0564(4) 0.098(2) Uani 0.679(9) 1 d D . P A 1
F221 F 0.9226(11) 0.5585(10) 0.0402(6) 0.098(2) Uani 0.321(9) 1 d D . P A 2
F222 F 1.0063(10) 0.5275(11) 0.1075(10) 0.098(2) Uani 0.321(9) 1 d D . P A 2
F223 F 0.9125(10) 0.5038(6) 0.0978(10) 0.098(2) Uani 0.321(9) 1 d D . P A 2
F124 F 0.9097(5) 0.5649(5) 0.1747(4) 0.166(5) Uani 1 1 d . U . . .
F125 F 0.9758(3) 0.6341(4) 0.1476(4) 0.138(4) Uani 1 1 d . U . . .
F126 F 0.8169(2) 0.6033(3) 0.1053(2) 0.0696(18) Uani 1 1 d . . . . .
F127 F 0.8832(3) 0.6681(2) 0.0681(2) 0.0742(17) Uani 1 1 d . . . . .
F141 F 0.7542(3) 0.4788(3) 0.3604(4) 0.107(2) Uani 1 1 d . U . . .
F142 F 0.7929(4) 0.4512(3) 0.4489(3) 0.112(3) Uani 1 1 d . U . . .
F143 F 0.8088(4) 0.5430(3) 0.4200(3) 0.111(3) Uani 1 1 d . U . . .
F144 F 0.9098(3) 0.4785(3) 0.4156(4) 0.100(2) Uani 1 1 d . U . . .
F145 F 0.8545(4) 0.4051(3) 0.3630(4) 0.122(3) Uani 1 1 d . U . . .
F146 F 0.9371(2) 0.4729(2) 0.3067(3) 0.0702(18) Uani 1 1 d . . . . .
F147 F 0.8394(2) 0.4774(2) 0.2757(3) 0.0687(17) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.250(4) . ?
Dy1 O1 2.260(5) . ?
Dy1 O5 2.282(5) . ?
Dy1 O2 2.337(4) . ?
Dy1 O7 2.340(4) . ?
Dy1 O4 2.384(5) . ?
Dy1 O6 2.388(4) . ?
Dy1 N1 2.690(5) . ?
Dy2 O105 2.262(5) . ?
Dy2 O103 2.277(5) . ?
Dy2 O101 2.282(4) . ?
Dy2 O106 2.348(4) . ?
Dy2 O104 2.349(5) . ?
Dy2 O102 2.395(5) . ?
Dy2 N2 2.580(5) . ?
Dy2 N3 2.602(5) . ?
O1 C4 1.281(8) . ?
O2 C6 1.245(8) . ?
O3 C24 1.285(8) . ?
O4 C26 1.246(8) . ?
O5 C44 1.274(9) . ?
O6 C46 1.250(8) . ?
O7 N4 1.317(7) . ?
O101 C104 1.284(8) . ?
O102 C106 1.252(8) . ?
O103 C124 1.272(8) . ?
O104 C126 1.262(8) . ?
O105 C144 1.278(8) . ?
O106 C146 1.251(8) . ?
N1 C64 1.335(8) . ?
N1 C61 1.349(8) . ?
N2 C63 1.339(8) . ?
N2 C64 1.342(8) . ?
N3 C66 1.314(9) . ?
N3 C65 1.338(8) . ?
N4 C68 1.351(9) . ?
N4 C65 1.357(8) . ?
C1 F3 1.306(12) . ?
C1 F2 1.344(15) . ?
C1 F1 1.349(12) . ?
C1 C2 1.517(14) . ?
C2 F4 1.340(9) . ?
C2 F5 1.381(11) . ?
C2 C3 1.560(12) . ?
C3 F7 1.348(8) . ?
C3 F6 1.349(9) . ?
C3 C4 1.534(10) . ?
C4 C5 1.361(10) . ?
C5 C6 1.449(10) . ?
C5 C10 1.522(9) . ?
C6 C7 1.514(9) . ?
C7 C11 1.515(10) . ?
C7 C12 1.547(10) . ?
C7 C8 1.549(10) . ?
C8 C9 1.547(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.554(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.524(11) . ?
C12 C14 1.548(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 F23 1.326(12) . ?
C21 F21 1.351(13) . ?
C21 F22 1.389(15) . ?
C21 C22 1.461(17) . ?
C22 F24 1.333(11) . ?
C22 F25 1.438(14) . ?
C22 C23 1.554(14) . ?
C23 F27 1.332(9) . ?
C23 F26 1.341(9) . ?
C23 C24 1.518(10) . ?
C24 C25 1.367(10) . ?
C25 C26 1.446(10) . ?
C25 C30 1.531(9) . ?
C26 C27 1.506(9) . ?
C27 C31 1.507(10) . ?
C27 C32 1.573(10) . ?
C27 C28 1.583(10) . ?
C28 C29 1.539(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.525(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.552(10) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.514(10) . ?
C32 C34 1.523(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 F41 1.311(15) . ?
C41 F43 1.330(11) . ?
C41 F42 1.359(16) . ?
C41 C42 1.469(15) . ?
C42 F44 1.340(12) . ?
C42 F45 1.387(15) . ?
C42 C43 1.549(13) . ?
C43 F47 1.349(9) . ?
C43 F46 1.356(11) . ?
C43 C44 1.524(11) . ?
C44 C45 1.378(11) . ?
C45 C46 1.429(11) . ?
C45 C50 1.522(10) . ?
C46 C47 1.517(10) . ?
C47 C51 1.499(12) . ?
C47 C52 1.560(12) . ?
C47 C48 1.570(11) . ?
C48 C49 1.558(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.543(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.554(14) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.528(11) . ?
C52 C53 1.565(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.372(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.485(9) . ?
C66 C67 1.396(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.369(11) . ?
C67 C69 1.485(11) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C101 F103 1.284(10) . ?
C101 F101 1.302(10) . ?
C101 F102 1.341(10) . ?
C101 C102 1.553(11) . ?
C102 F104 1.347(8) . ?
C102 F105 1.357(8) . ?
C102 C103 1.525(10) . ?
C103 F107 1.346(8) . ?
C103 F106 1.363(8) . ?
C103 C104 1.540(9) . ?
C104 C105 1.358(10) . ?
C105 C106 1.423(10) . ?
C105 C110 1.533(10) . ?
C106 C107 1.527(10) . ?
C107 C111 1.518(10) . ?
C107 C112 1.552(10) . ?
C107 C108 1.568(10) . ?
C108 C109 1.555(11) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 C110 1.550(11) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C112 1.540(11) . ?
C110 H110 1.0000 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C114 1.513(12) . ?
C112 C113 1.533(11) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C121 F122 1.303(9) . ?
C121 F123 1.310(9) . ?
C121 F221 1.318(11) . ?
C121 F222 1.339(11) . ?
C121 F121 1.383(10) . ?
C121 F223 1.415(11) . ?
C121 C122 1.493(16) . ?
C122 F125 1.302(11) . ?
C122 F124 1.346(12) . ?
C122 C123 1.522(12) . ?
C123 F127 1.334(9) . ?
C123 F126 1.348(9) . ?
C123 C124 1.532(10) . ?
C124 C125 1.383(11) . ?
C125 C126 1.431(10) . ?
C125 C130 1.518(11) . ?
C126 C127 1.519(10) . ?
C127 C131 1.509(11) . ?
C127 C132 1.560(10) . ?
C127 C128 1.566(10) . ?
C128 C129 1.550(11) . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C129 C130 1.544(12) . ?
C129 H12C 0.9900 . ?
C129 H12D 0.9900 . ?
C130 C132 1.546(12) . ?
C130 H130 1.0000 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C134 1.528(11) . ?
C132 C133 1.531(11) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C141 F143 1.322(17) . ?
C141 F142 1.333(15) . ?
C141 C142 1.369(18) . ?
C141 F141 1.511(19) . ?
C142 F145 1.380(14) . ?
C142 F144 1.510(17) . ?
C142 C143 1.524(16) . ?
C143 F147 1.326(9) . ?
C143 F146 1.331(9) . ?
C143 C144 1.526(10) . ?
C144 C145 1.379(10) . ?
C145 C146 1.419(10) . ?
C145 C150 1.530(10) . ?
C146 C147 1.528(9) . ?
C147 C151 1.484(11) . ?
C147 C148 1.544(11) . ?
C147 C152 1.553(11) . ?
C148 C149 1.548(11) . ?
C148 H14D 0.9900 . ?
C148 H14E 0.9900 . ?
C149 C150 1.554(13) . ?
C149 H14F 0.9900 . ?
C149 H14G 0.9900 . ?
C150 C152 1.564(12) . ?
C150 H150 1.0000 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 C154 1.521(12) . ?
C152 C153 1.544(10) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O1 146.31(16) . . ?
O3 Dy1 O5 88.42(17) . . ?
O1 Dy1 O5 114.76(18) . . ?
O3 Dy1 O2 87.70(16) . . ?
O1 Dy1 O2 75.83(16) . . ?
O5 Dy1 O2 75.64(17) . . ?
O3 Dy1 O7 89.68(16) . . ?
O1 Dy1 O7 89.51(17) . . ?
O5 Dy1 O7 135.78(17) . . ?
O2 Dy1 O7 148.39(16) . . ?
O3 Dy1 O4 73.80(16) . . ?
O1 Dy1 O4 73.95(16) . . ?
O5 Dy1 O4 147.79(18) . . ?
O2 Dy1 O4 76.98(16) . . ?
O7 Dy1 O4 72.06(16) . . ?
O3 Dy1 O6 139.37(15) . . ?
O1 Dy1 O6 73.08(16) . . ?
O5 Dy1 O6 74.64(18) . . ?
O2 Dy1 O6 121.76(16) . . ?
O7 Dy1 O6 78.55(16) . . ?
O4 Dy1 O6 135.47(16) . . ?
O3 Dy1 N1 71.17(16) . . ?
O1 Dy1 N1 137.12(16) . . ?
O5 Dy1 N1 72.72(17) . . ?
O2 Dy1 N1 142.06(16) . . ?
O7 Dy1 N1 64.95(16) . . ?
O4 Dy1 N1 123.50(16) . . ?
O6 Dy1 N1 68.59(16) . . ?
O105 Dy2 O103 79.40(18) . . ?
O105 Dy2 O101 117.85(18) . . ?
O103 Dy2 O101 151.82(17) . . ?
O105 Dy2 O106 75.33(16) . . ?
O103 Dy2 O106 84.52(17) . . ?
O101 Dy2 O106 79.32(17) . . ?
O105 Dy2 O104 146.01(16) . . ?
O103 Dy2 O104 74.16(17) . . ?
O101 Dy2 O104 80.62(16) . . ?
O106 Dy2 O104 81.18(16) . . ?
O105 Dy2 O102 74.35(17) . . ?
O103 Dy2 O102 133.20(16) . . ?
O101 Dy2 O102 74.80(16) . . ?
O106 Dy2 O102 123.78(16) . . ?
O104 Dy2 O102 139.63(15) . . ?
O105 Dy2 N2 134.99(16) . . ?
O103 Dy2 N2 105.42(18) . . ?
O101 Dy2 N2 78.75(17) . . ?
O106 Dy2 N2 148.88(16) . . ?
O104 Dy2 N2 73.68(15) . . ?
O102 Dy2 N2 70.48(16) . . ?
O105 Dy2 N3 79.28(17) . . ?
O103 Dy2 N3 70.22(17) . . ?
O101 Dy2 N3 132.03(17) . . ?
O106 Dy2 N3 146.97(17) . . ?
O104 Dy2 N3 110.50(17) . . ?
O102 Dy2 N3 67.31(18) . . ?
N2 Dy2 N3 61.80(17) . . ?
C4 O1 Dy1 130.2(4) . . ?
C6 O2 Dy1 128.9(4) . . ?
C24 O3 Dy1 137.8(4) . . ?
C26 O4 Dy1 131.1(5) . . ?
C44 O5 Dy1 137.1(5) . . ?
C46 O6 Dy1 131.1(5) . . ?
N4 O7 Dy1 122.9(4) . . ?
C104 O101 Dy2 135.4(4) . . ?
C106 O102 Dy2 130.7(4) . . ?
C124 O103 Dy2 136.1(4) . . ?
C126 O104 Dy2 129.5(4) . . ?
C144 O105 Dy2 136.8(5) . . ?
C146 O106 Dy2 131.0(4) . . ?
C64 N1 C61 116.1(5) . . ?
C64 N1 Dy1 127.0(4) . . ?
C61 N1 Dy1 116.2(4) . . ?
C63 N2 C64 116.1(5) . . ?
C63 N2 Dy2 121.5(4) . . ?
C64 N2 Dy2 122.0(4) . . ?
C66 N3 C65 120.6(6) . . ?
C66 N3 Dy2 116.4(4) . . ?
C65 N3 Dy2 117.1(4) . . ?
O7 N4 C68 116.9(6) . . ?
O7 N4 C65 123.0(6) . . ?
C68 N4 C65 120.1(6) . . ?
F3 C1 F2 110.6(10) . . ?
F3 C1 F1 108.1(10) . . ?
F2 C1 F1 108.7(10) . . ?
F3 C1 C2 112.4(9) . . ?
F2 C1 C2 108.1(10) . . ?
F1 C1 C2 108.9(9) . . ?
F4 C2 F5 108.6(7) . . ?
F4 C2 C1 108.7(8) . . ?
F5 C2 C1 104.5(9) . . ?
F4 C2 C3 108.7(8) . . ?
F5 C2 C3 108.9(7) . . ?
C1 C2 C3 117.1(8) . . ?
F7 C3 F6 106.1(6) . . ?
F7 C3 C4 112.5(6) . . ?
F6 C3 C4 110.1(6) . . ?
F7 C3 C2 104.6(6) . . ?
F6 C3 C2 107.1(7) . . ?
C4 C3 C2 115.8(6) . . ?
O1 C4 C5 126.7(7) . . ?
O1 C4 C3 112.3(6) . . ?
C5 C4 C3 120.9(6) . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 C10 133.8(7) . . ?
C6 C5 C10 104.6(6) . . ?
O2 C6 C5 128.2(6) . . ?
O2 C6 C7 125.1(6) . . ?
C5 C6 C7 106.5(6) . . ?
C6 C7 C11 114.8(6) . . ?
C6 C7 C12 100.4(5) . . ?
C11 C7 C12 119.4(6) . . ?
C6 C7 C8 103.1(6) . . ?
C11 C7 C8 115.0(6) . . ?
C12 C7 C8 101.8(6) . . ?
C9 C8 C7 104.4(6) . . ?
C9 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C10 C9 C8 102.5(6) . . ?
C10 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
C10 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C5 C10 C9 106.6(6) . . ?
C5 C10 C12 100.3(6) . . ?
C9 C10 C12 102.9(6) . . ?
C5 C10 H10 115.1 . . ?
C9 C10 H10 115.1 . . ?
C12 C10 H10 115.1 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 114.2(6) . . ?
C13 C12 C14 107.7(7) . . ?
C7 C12 C14 113.5(6) . . ?
C13 C12 C10 113.7(6) . . ?
C7 C12 C10 93.8(6) . . ?
C14 C12 C10 113.7(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F23 C21 F21 107.9(11) . . ?
F23 C21 F22 108.7(11) . . ?
F21 C21 F22 109.6(10) . . ?
F23 C21 C22 113.4(10) . . ?
F21 C21 C22 114.5(11) . . ?
F22 C21 C22 102.5(12) . . ?
F24 C22 F25 105.1(8) . . ?
F24 C22 C21 109.8(9) . . ?
F25 C22 C21 100.3(11) . . ?
F24 C22 C23 110.1(9) . . ?
F25 C22 C23 108.2(8) . . ?
C21 C22 C23 121.7(9) . . ?
F27 C23 F26 106.2(7) . . ?
F27 C23 C24 114.6(6) . . ?
F26 C23 C24 110.2(6) . . ?
F27 C23 C22 106.8(8) . . ?
F26 C23 C22 104.8(7) . . ?
C24 C23 C22 113.5(7) . . ?
O3 C24 C25 126.1(6) . . ?
O3 C24 C23 110.9(6) . . ?
C25 C24 C23 123.0(6) . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 C30 134.9(7) . . ?
C26 C25 C30 104.2(6) . . ?
O4 C26 C25 128.4(6) . . ?
O4 C26 C27 124.4(7) . . ?
C25 C26 C27 107.2(6) . . ?
C26 C27 C31 114.9(6) . . ?
C26 C27 C32 100.4(5) . . ?
C31 C27 C32 120.0(6) . . ?
C26 C27 C28 103.3(6) . . ?
C31 C27 C28 114.8(6) . . ?
C32 C27 C28 101.0(6) . . ?
C29 C28 C27 103.7(6) . . ?
C29 C28 H28A 111.0 . . ?
C27 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
C27 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
C30 C29 C28 103.4(6) . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C29 C30 C25 106.3(6) . . ?
C29 C30 C32 103.1(6) . . ?
C25 C30 C32 101.1(6) . . ?
C29 C30 H30 114.9 . . ?
C25 C30 H30 114.9 . . ?
C32 C30 H30 114.9 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 109.2(6) . . ?
C33 C32 C30 114.3(6) . . ?
C34 C32 C30 114.2(6) . . ?
C33 C32 C27 113.2(6) . . ?
C34 C32 C27 112.3(6) . . ?
C30 C32 C27 93.1(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F41 C41 F43 107.2(12) . . ?
F41 C41 F42 106.9(10) . . ?
F43 C41 F42 109.3(12) . . ?
F41 C41 C42 112.8(12) . . ?
F43 C41 C42 110.2(10) . . ?
F42 C41 C42 110.3(13) . . ?
F44 C42 F45 108.8(10) . . ?
F44 C42 C41 107.9(10) . . ?
F45 C42 C41 106.7(12) . . ?
F44 C42 C43 108.6(10) . . ?
F45 C42 C43 105.7(9) . . ?
C41 C42 C43 118.7(10) . . ?
F47 C43 F46 105.7(8) . . ?
F47 C43 C44 111.7(7) . . ?
F46 C43 C44 108.6(7) . . ?
F47 C43 C42 105.9(8) . . ?
F46 C43 C42 107.5(9) . . ?
C44 C43 C42 116.9(8) . . ?
O5 C44 C45 125.5(7) . . ?
O5 C44 C43 113.4(8) . . ?
C45 C44 C43 121.0(7) . . ?
C44 C45 C46 122.5(7) . . ?
C44 C45 C50 132.8(7) . . ?
C46 C45 C50 104.5(7) . . ?
O6 C46 C45 128.6(7) . . ?
O6 C46 C47 123.6(7) . . ?
C45 C46 C47 107.8(6) . . ?
C51 C47 C46 116.6(7) . . ?
C51 C47 C52 119.7(7) . . ?
C46 C47 C52 99.3(6) . . ?
C51 C47 C48 114.4(7) . . ?
C46 C47 C48 103.4(6) . . ?
C52 C47 C48 100.8(7) . . ?
C49 C48 C47 105.1(7) . . ?
C49 C48 H48A 110.7 . . ?
C47 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C50 C49 C48 101.5(7) . . ?
C50 C49 H49A 111.5 . . ?
C48 C49 H49A 111.5 . . ?
C50 C49 H49B 111.5 . . ?
C48 C49 H49B 111.5 . . ?
H49A C49 H49B 109.3 . . ?
C45 C50 C49 106.6(6) . . ?
C45 C50 C52 101.1(7) . . ?
C49 C50 C52 103.0(8) . . ?
C45 C50 H50 114.8 . . ?
C49 C50 H50 114.8 . . ?
C52 C50 H50 114.8 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C50 113.1(8) . . ?
C54 C52 C47 113.6(7) . . ?
C50 C52 C47 93.9(6) . . ?
C54 C52 C53 108.0(7) . . ?
C50 C52 C53 114.6(7) . . ?
C47 C52 C53 113.3(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C61 C62 121.9(6) . . ?
N1 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C61 C62 C63 117.6(6) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 H62 121.2 . . ?
N2 C63 C62 122.2(6) . . ?
N2 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
N1 C64 N2 126.2(6) . . ?
N1 C64 C65 119.8(5) . . ?
N2 C64 C65 114.0(5) . . ?
N3 C65 N4 119.6(6) . . ?
N3 C65 C64 117.0(6) . . ?
N4 C65 C64 123.3(6) . . ?
N3 C66 C67 122.4(7) . . ?
N3 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C68 C67 C66 115.8(7) . . ?
C68 C67 C69 122.2(8) . . ?
C66 C67 C69 122.0(7) . . ?
N4 C68 C67 121.4(7) . . ?
N4 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F103 C101 F101 108.5(8) . . ?
F103 C101 F102 108.6(8) . . ?
F101 C101 F102 104.9(7) . . ?
F103 C101 C102 111.2(7) . . ?
F101 C101 C102 112.1(7) . . ?
F102 C101 C102 111.2(7) . . ?
F104 C102 F105 107.2(6) . . ?
F104 C102 C103 110.2(6) . . ?
F105 C102 C103 106.6(6) . . ?
F104 C102 C101 108.2(7) . . ?
F105 C102 C101 105.9(6) . . ?
C103 C102 C101 118.2(6) . . ?
F107 C103 F106 106.0(6) . . ?
F107 C103 C102 108.0(6) . . ?
F106 C103 C102 106.0(6) . . ?
F107 C103 C104 111.1(6) . . ?
F106 C103 C104 108.6(5) . . ?
C102 C103 C104 116.6(6) . . ?
O101 C104 C105 126.3(6) . . ?
O101 C104 C103 114.4(6) . . ?
C105 C104 C103 119.3(6) . . ?
C104 C105 C106 123.6(7) . . ?
C104 C105 C110 131.4(7) . . ?
C106 C105 C110 105.0(6) . . ?
O102 C106 C105 127.9(7) . . ?
O102 C106 C107 125.2(6) . . ?
C105 C106 C107 106.9(6) . . ?
C111 C107 C106 114.7(6) . . ?
C111 C107 C112 119.8(6) . . ?
C106 C107 C112 100.4(6) . . ?
C111 C107 C108 114.8(6) . . ?
C106 C107 C108 103.1(6) . . ?
C112 C107 C108 101.6(6) . . ?
C109 C108 C107 103.7(6) . . ?
C109 C108 H10A 111.0 . . ?
C107 C108 H10A 111.0 . . ?
C109 C108 H10B 111.0 . . ?
C107 C108 H10B 111.0 . . ?
H10A C108 H10B 109.0 . . ?
C110 C109 C108 102.6(6) . . ?
C110 C109 H10C 111.2 . . ?
C108 C109 H10C 111.2 . . ?
C110 C109 H10D 111.2 . . ?
C108 C109 H10D 111.2 . . ?
H10C C109 H10D 109.2 . . ?
C105 C110 C112 101.5(6) . . ?
C105 C110 C109 104.9(6) . . ?
C112 C110 C109 102.4(7) . . ?
C105 C110 H110 115.4 . . ?
C112 C110 H110 115.4 . . ?
C109 C110 H110 115.4 . . ?
C107 C111 H11D 109.5 . . ?
C107 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C107 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C114 C112 C113 107.5(7) . . ?
C114 C112 C110 114.5(7) . . ?
C113 C112 C110 113.9(7) . . ?
C114 C112 C107 112.9(7) . . ?
C113 C112 C107 113.7(7) . . ?
C110 C112 C107 94.1(6) . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
F122 C121 F123 110.8(9) . . ?
F221 C121 F222 133.8(17) . . ?
F122 C121 F121 104.4(9) . . ?
F123 C121 F121 103.0(9) . . ?
F221 C121 F223 84.5(16) . . ?
F222 C121 F223 92.7(18) . . ?
F122 C121 C122 115.1(10) . . ?
F123 C121 C122 116.0(9) . . ?
F221 C121 C122 114.4(10) . . ?
F222 C121 C122 111.1(10) . . ?
F121 C121 C122 106.0(7) . . ?
F223 C121 C122 102.9(9) . . ?
F125 C122 F124 106.9(11) . . ?
F125 C122 C121 108.1(7) . . ?
F124 C122 C121 104.1(8) . . ?
F125 C122 C123 110.1(8) . . ?
F124 C122 C123 108.1(8) . . ?
C121 C122 C123 118.8(8) . . ?
F127 C123 F126 106.6(7) . . ?
F127 C123 C122 107.1(7) . . ?
F126 C123 C122 108.3(7) . . ?
F127 C123 C124 112.5(7) . . ?
F126 C123 C124 108.3(6) . . ?
C122 C123 C124 113.7(7) . . ?
O103 C124 C125 125.0(7) . . ?
O103 C124 C123 112.4(7) . . ?
C125 C124 C123 122.6(7) . . ?
C124 C125 C126 121.3(7) . . ?
C124 C125 C130 133.4(7) . . ?
C126 C125 C130 105.0(7) . . ?
O104 C126 C125 128.7(7) . . ?
O104 C126 C127 124.4(6) . . ?
C125 C126 C127 106.8(6) . . ?
C131 C127 C126 114.5(6) . . ?
C131 C127 C132 120.8(6) . . ?
C126 C127 C132 99.5(6) . . ?
C131 C127 C128 114.5(6) . . ?
C126 C127 C128 103.6(6) . . ?
C132 C127 C128 101.6(6) . . ?
C129 C128 C127 104.4(6) . . ?
C129 C128 H12A 110.9 . . ?
C127 C128 H12A 110.9 . . ?
C129 C128 H12B 110.9 . . ?
C127 C128 H12B 110.9 . . ?
H12A C128 H12B 108.9 . . ?
C130 C129 C128 102.1(6) . . ?
C130 C129 H12C 111.3 . . ?
C128 C129 H12C 111.3 . . ?
C130 C129 H12D 111.3 . . ?
C128 C129 H12D 111.3 . . ?
H12C C129 H12D 109.2 . . ?
C125 C130 C129 106.2(6) . . ?
C125 C130 C132 101.4(6) . . ?
C129 C130 C132 102.6(7) . . ?
C125 C130 H130 115.0 . . ?
C129 C130 H130 115.0 . . ?
C132 C130 H130 115.0 . . ?
C127 C131 H13D 109.5 . . ?
C127 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C127 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C134 C132 C133 108.3(7) . . ?
C134 C132 C130 113.6(8) . . ?
C133 C132 C130 114.5(7) . . ?
C134 C132 C127 113.4(7) . . ?
C133 C132 C127 113.0(7) . . ?
C130 C132 C127 93.7(6) . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C134 H13J 109.5 . . ?
C132 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
F143 C141 F142 108.0(14) . . ?
F143 C141 C142 114.5(13) . . ?
F142 C141 C142 118.1(13) . . ?
F143 C141 F141 107.9(12) . . ?
F142 C141 F141 110.8(12) . . ?
C142 C141 F141 96.8(14) . . ?
C141 C142 F145 108.5(12) . . ?
C141 C142 F144 94.6(13) . . ?
F145 C142 F144 107.5(11) . . ?
C141 C142 C143 125.5(13) . . ?
F145 C142 C143 108.1(12) . . ?
F144 C142 C143 110.9(10) . . ?
F147 C143 F146 106.4(7) . . ?
F147 C143 C142 109.9(9) . . ?
F146 C143 C142 102.6(8) . . ?
F147 C143 C144 109.8(7) . . ?
F146 C143 C144 112.3(6) . . ?
C142 C143 C144 115.3(8) . . ?
O105 C144 C145 124.7(7) . . ?
O105 C144 C143 113.2(6) . . ?
C145 C144 C143 122.1(7) . . ?
C144 C145 C146 122.7(7) . . ?
C144 C145 C150 131.5(7) . . ?
C146 C145 C150 105.7(6) . . ?
O106 C146 C145 128.6(6) . . ?
O106 C146 C147 124.1(6) . . ?
C145 C146 C147 107.2(6) . . ?
C151 C147 C146 116.6(6) . . ?
C151 C147 C148 114.8(7) . . ?
C146 C147 C148 103.2(6) . . ?
C151 C147 C152 118.8(7) . . ?
C146 C147 C152 98.8(6) . . ?
C148 C147 C152 102.0(6) . . ?
C147 C148 C149 105.7(7) . . ?
C147 C148 H14D 110.6 . . ?
C149 C148 H14D 110.6 . . ?
C147 C148 H14E 110.6 . . ?
C149 C148 H14E 110.6 . . ?
H14D C148 H14E 108.7 . . ?
C148 C149 C150 101.8(7) . . ?
C148 C149 H14F 111.4 . . ?
C150 C149 H14F 111.4 . . ?
C148 C149 H14G 111.4 . . ?
C150 C149 H14G 111.4 . . ?
H14F C149 H14G 109.3 . . ?
C145 C150 C149 105.6(7) . . ?
C145 C150 C152 99.7(6) . . ?
C149 C150 C152 102.3(7) . . ?
C145 C150 H150 115.7 . . ?
C149 C150 H150 115.7 . . ?
C152 C150 H150 115.7 . . ?
C147 C151 H15A 109.5 . . ?
C147 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C147 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C154 C152 C153 108.1(8) . . ?
C154 C152 C147 113.3(7) . . ?
C153 C152 C147 113.2(7) . . ?
C154 C152 C150 114.2(7) . . ?
C153 C152 C150 113.3(7) . . ?
C147 C152 C150 94.3(7) . . ?
C152 C153 H15D 109.5 . . ?
C152 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C152 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C152 C154 H15G 109.5 . . ?
C152 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C152 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O7 N4 C68 -115.2(6) . . . . ?
Dy1 O7 N4 C65 66.9(7) . . . . ?
F3 C1 C2 F4 172.4(10) . . . . ?
F2 C1 C2 F4 -65.3(11) . . . . ?
F1 C1 C2 F4 52.7(13) . . . . ?
F3 C1 C2 F5 56.6(12) . . . . ?
F2 C1 C2 F5 178.9(7) . . . . ?
F1 C1 C2 F5 -63.1(11) . . . . ?
F3 C1 C2 C3 -63.9(14) . . . . ?
F2 C1 C2 C3 58.4(11) . . . . ?
F1 C1 C2 C3 176.4(9) . . . . ?
F4 C2 C3 F7 -63.2(8) . . . . ?
F5 C2 C3 F7 55.0(8) . . . . ?
C1 C2 C3 F7 173.2(9) . . . . ?
F4 C2 C3 F6 49.1(8) . . . . ?
F5 C2 C3 F6 167.3(6) . . . . ?
C1 C2 C3 F6 -74.6(10) . . . . ?
F4 C2 C3 C4 172.4(6) . . . . ?
F5 C2 C3 C4 -69.5(8) . . . . ?
C1 C2 C3 C4 48.7(12) . . . . ?
Dy1 O1 C4 C5 30.6(10) . . . . ?
Dy1 O1 C4 C3 -152.6(5) . . . . ?
F7 C3 C4 O1 150.4(6) . . . . ?
F6 C3 C4 O1 32.3(8) . . . . ?
C2 C3 C4 O1 -89.3(8) . . . . ?
F7 C3 C4 C5 -32.5(10) . . . . ?
F6 C3 C4 C5 -150.6(7) . . . . ?
C2 C3 C4 C5 87.7(9) . . . . ?
O1 C4 C5 C6 -3.9(12) . . . . ?
C3 C4 C5 C6 179.5(6) . . . . ?
O1 C4 C5 C10 176.5(7) . . . . ?
C3 C4 C5 C10 -0.1(13) . . . . ?
Dy1 O2 C6 C5 -11.0(10) . . . . ?
Dy1 O2 C6 C7 164.4(5) . . . . ?
C4 C5 C6 O2 -5.7(12) . . . . ?
C10 C5 C6 O2 174.0(7) . . . . ?
C4 C5 C6 C7 178.3(7) . . . . ?
C10 C5 C6 C7 -2.0(7) . . . . ?
O2 C6 C7 C11 21.2(10) . . . . ?
C5 C6 C7 C11 -162.6(6) . . . . ?
O2 C6 C7 C12 150.6(7) . . . . ?
C5 C6 C7 C12 -33.2(7) . . . . ?
O2 C6 C7 C8 -104.6(8) . . . . ?
C5 C6 C7 C8 71.6(7) . . . . ?
C6 C7 C8 C9 -70.6(7) . . . . ?
C11 C7 C8 C9 163.8(6) . . . . ?
C12 C7 C8 C9 33.2(7) . . . . ?
C7 C8 C9 C10 1.9(8) . . . . ?
C4 C5 C10 C9 109.0(9) . . . . ?
C6 C5 C10 C9 -70.6(7) . . . . ?
C4 C5 C10 C12 -144.0(8) . . . . ?
C6 C5 C10 C12 36.3(7) . . . . ?
C8 C9 C10 C5 68.6(8) . . . . ?
C8 C9 C10 C12 -36.4(7) . . . . ?
C6 C7 C12 C13 -65.3(8) . . . . ?
C11 C7 C12 C13 61.0(9) . . . . ?
C8 C7 C12 C13 -171.2(6) . . . . ?
C6 C7 C12 C14 170.7(7) . . . . ?
C11 C7 C12 C14 -63.1(9) . . . . ?
C8 C7 C12 C14 64.8(8) . . . . ?
C6 C7 C12 C10 52.8(6) . . . . ?
C11 C7 C12 C10 179.1(6) . . . . ?
C8 C7 C12 C10 -53.1(6) . . . . ?
C5 C10 C12 C13 64.3(7) . . . . ?
C9 C10 C12 C13 174.1(6) . . . . ?
C5 C10 C12 C7 -54.3(6) . . . . ?
C9 C10 C12 C7 55.5(6) . . . . ?
C5 C10 C12 C14 -172.0(6) . . . . ?
C9 C10 C12 C14 -62.2(8) . . . . ?
F23 C21 C22 F24 48.3(16) . . . . ?
F21 C21 C22 F24 172.7(10) . . . . ?
F22 C21 C22 F24 -68.7(11) . . . . ?
F23 C21 C22 F25 -62.0(13) . . . . ?
F21 C21 C22 F25 62.4(12) . . . . ?
F22 C21 C22 F25 -179.0(7) . . . . ?
F23 C21 C22 C23 179.0(10) . . . . ?
F21 C21 C22 C23 -56.6(17) . . . . ?
F22 C21 C22 C23 62.0(13) . . . . ?
F24 C22 C23 F27 50.5(11) . . . . ?
F25 C22 C23 F27 164.9(7) . . . . ?
C21 C22 C23 F27 -80.0(13) . . . . ?
F24 C22 C23 F26 -61.8(10) . . . . ?
F25 C22 C23 F26 52.6(9) . . . . ?
C21 C22 C23 F26 167.6(11) . . . . ?
F24 C22 C23 C24 177.8(7) . . . . ?
F25 C22 C23 C24 -67.8(10) . . . . ?
C21 C22 C23 C24 47.3(14) . . . . ?
Dy1 O3 C24 C25 -6.3(11) . . . . ?
Dy1 O3 C24 C23 175.7(5) . . . . ?
F27 C23 C24 O3 -172.5(7) . . . . ?
F26 C23 C24 O3 -52.8(8) . . . . ?
C22 C23 C24 O3 64.4(9) . . . . ?
F27 C23 C24 C25 9.5(11) . . . . ?
F26 C23 C24 C25 129.2(7) . . . . ?
C22 C23 C24 C25 -113.6(9) . . . . ?
O3 C24 C25 C26 -5.7(11) . . . . ?
C23 C24 C25 C26 172.0(7) . . . . ?
O3 C24 C25 C30 178.2(7) . . . . ?
C23 C24 C25 C30 -4.1(13) . . . . ?
Dy1 O4 C26 C25 11.1(11) . . . . ?
Dy1 O4 C26 C27 -168.3(5) . . . . ?
C24 C25 C26 O4 2.5(11) . . . . ?
C30 C25 C26 O4 179.6(7) . . . . ?
C24 C25 C26 C27 -178.0(6) . . . . ?
C30 C25 C26 C27 -0.8(7) . . . . ?
O4 C26 C27 C31 15.6(10) . . . . ?
C25 C26 C27 C31 -164.0(6) . . . . ?
O4 C26 C27 C32 145.8(7) . . . . ?
C25 C26 C27 C32 -33.7(7) . . . . ?
O4 C26 C27 C28 -110.2(7) . . . . ?
C25 C26 C27 C28 70.3(7) . . . . ?
C26 C27 C28 C29 -70.4(7) . . . . ?
C31 C27 C28 C29 163.7(6) . . . . ?
C32 C27 C28 C29 33.2(7) . . . . ?
C27 C28 C29 C30 2.1(7) . . . . ?
C28 C29 C30 C25 68.4(7) . . . . ?
C28 C29 C30 C32 -37.6(7) . . . . ?
C24 C25 C30 C29 104.9(9) . . . . ?
C26 C25 C30 C29 -71.6(7) . . . . ?
C24 C25 C30 C32 -147.7(8) . . . . ?
C26 C25 C30 C32 35.8(7) . . . . ?
C29 C30 C32 C33 -60.7(8) . . . . ?
C25 C30 C32 C33 -170.6(6) . . . . ?
C29 C30 C32 C34 172.6(6) . . . . ?
C25 C30 C32 C34 62.7(7) . . . . ?
C29 C30 C32 C27 56.5(6) . . . . ?
C25 C30 C32 C27 -53.4(6) . . . . ?
C26 C27 C32 C33 170.6(6) . . . . ?
C31 C27 C32 C33 -62.5(9) . . . . ?
C28 C27 C32 C33 64.7(7) . . . . ?
C26 C27 C32 C34 -65.3(7) . . . . ?
C31 C27 C32 C34 61.7(8) . . . . ?
C28 C27 C32 C34 -171.1(6) . . . . ?
C26 C27 C32 C30 52.5(6) . . . . ?
C31 C27 C32 C30 179.4(6) . . . . ?
C28 C27 C32 C30 -53.4(6) . . . . ?
F41 C41 C42 F44 170.0(11) . . . . ?
F43 C41 C42 F44 50.2(18) . . . . ?
F42 C41 C42 F44 -70.6(13) . . . . ?
F41 C41 C42 F45 53.2(13) . . . . ?
F43 C41 C42 F45 -66.6(15) . . . . ?
F42 C41 C42 F45 172.6(9) . . . . ?
F41 C41 C42 C43 -65.9(19) . . . . ?
F43 C41 C42 C43 174.3(12) . . . . ?
F42 C41 C42 C43 53.5(16) . . . . ?
F44 C42 C43 F47 -59.8(13) . . . . ?
F45 C42 C43 F47 56.9(10) . . . . ?
C41 C42 C43 F47 176.5(12) . . . . ?
F44 C42 C43 F46 52.7(12) . . . . ?
F45 C42 C43 F46 169.4(7) . . . . ?
C41 C42 C43 F46 -70.9(14) . . . . ?
F44 C42 C43 C44 175.0(10) . . . . ?
F45 C42 C43 C44 -68.3(11) . . . . ?
C41 C42 C43 C44 51.3(17) . . . . ?
Dy1 O5 C44 C45 6.5(12) . . . . ?
Dy1 O5 C44 C43 -176.1(5) . . . . ?
F47 C43 C44 O5 152.6(7) . . . . ?
F46 C43 C44 O5 36.5(9) . . . . ?
C42 C43 C44 O5 -85.2(11) . . . . ?
F47 C43 C44 C45 -29.9(11) . . . . ?
F46 C43 C44 C45 -146.0(7) . . . . ?
C42 C43 C44 C45 92.3(11) . . . . ?
O5 C44 C45 C46 -9.2(12) . . . . ?
C43 C44 C45 C46 173.6(7) . . . . ?
O5 C44 C45 C50 176.6(7) . . . . ?
C43 C44 C45 C50 -0.5(13) . . . . ?
Dy1 O6 C46 C45 4.7(10) . . . . ?
Dy1 O6 C46 C47 -176.9(4) . . . . ?
C44 C45 C46 O6 3.6(12) . . . . ?
C50 C45 C46 O6 179.2(7) . . . . ?
C44 C45 C46 C47 -175.1(7) . . . . ?
C50 C45 C46 C47 0.5(7) . . . . ?
O6 C46 C47 C51 16.5(10) . . . . ?
C45 C46 C47 C51 -164.7(7) . . . . ?
O6 C46 C47 C52 146.6(7) . . . . ?
C45 C46 C47 C52 -34.7(7) . . . . ?
O6 C46 C47 C48 -109.9(8) . . . . ?
C45 C46 C47 C48 68.9(7) . . . . ?
C51 C47 C48 C49 162.6(7) . . . . ?
C46 C47 C48 C49 -69.6(8) . . . . ?
C52 C47 C48 C49 32.8(8) . . . . ?
C47 C48 C49 C50 2.5(8) . . . . ?
C44 C45 C50 C49 101.8(10) . . . . ?
C46 C45 C50 C49 -73.1(8) . . . . ?
C44 C45 C50 C52 -150.9(9) . . . . ?
C46 C45 C50 C52 34.2(7) . . . . ?
C48 C49 C50 C45 68.4(9) . . . . ?
C48 C49 C50 C52 -37.6(8) . . . . ?
C45 C50 C52 C54 64.6(8) . . . . ?
C49 C50 C52 C54 174.8(7) . . . . ?
C45 C50 C52 C47 -53.1(7) . . . . ?
C49 C50 C52 C47 57.1(7) . . . . ?
C45 C50 C52 C53 -171.0(8) . . . . ?
C49 C50 C52 C53 -60.8(9) . . . . ?
C51 C47 C52 C54 63.1(10) . . . . ?
C46 C47 C52 C54 -65.0(9) . . . . ?
C48 C47 C52 C54 -170.6(8) . . . . ?
C51 C47 C52 C50 -179.7(6) . . . . ?
C46 C47 C52 C50 52.2(7) . . . . ?
C48 C47 C52 C50 -53.4(7) . . . . ?
C51 C47 C52 C53 -60.8(10) . . . . ?
C46 C47 C52 C53 171.2(7) . . . . ?
C48 C47 C52 C53 65.5(9) . . . . ?
C64 N1 C61 C62 2.7(9) . . . . ?
Dy1 N1 C61 C62 -167.9(5) . . . . ?
N1 C61 C62 C63 -1.3(11) . . . . ?
C64 N2 C63 C62 0.6(10) . . . . ?
Dy2 N2 C63 C62 -172.5(6) . . . . ?
C61 C62 C63 N2 -0.4(11) . . . . ?
C61 N1 C64 N2 -2.6(9) . . . . ?
Dy1 N1 C64 N2 166.8(5) . . . . ?
C61 N1 C64 C65 179.1(6) . . . . ?
Dy1 N1 C64 C65 -11.4(8) . . . . ?
C63 N2 C64 N1 1.0(10) . . . . ?
Dy2 N2 C64 N1 174.1(5) . . . . ?
C63 N2 C64 C65 179.4(6) . . . . ?
Dy2 N2 C64 C65 -7.6(7) . . . . ?
C66 N3 C65 N4 4.8(10) . . . . ?
Dy2 N3 C65 N4 -147.3(5) . . . . ?
C66 N3 C65 C64 -176.2(6) . . . . ?
Dy2 N3 C65 C64 31.7(7) . . . . ?
O7 N4 C65 N3 173.8(6) . . . . ?
C68 N4 C65 N3 -4.0(10) . . . . ?
O7 N4 C65 C64 -5.2(10) . . . . ?
C68 N4 C65 C64 177.0(7) . . . . ?
N1 C64 C65 N3 162.2(6) . . . . ?
N2 C64 C65 N3 -16.3(8) . . . . ?
N1 C64 C65 N4 -18.8(9) . . . . ?
N2 C64 C65 N4 162.8(6) . . . . ?
C65 N3 C66 C67 -2.3(12) . . . . ?
Dy2 N3 C66 C67 150.1(7) . . . . ?
N3 C66 C67 C68 -1.1(14) . . . . ?
N3 C66 C67 C69 -178.9(11) . . . . ?
O7 N4 C68 C67 -177.3(8) . . . . ?
C65 N4 C68 C67 0.6(13) . . . . ?
C66 C67 C68 N4 1.8(14) . . . . ?
C69 C67 C68 N4 179.6(11) . . . . ?
F103 C101 C102 F104 100.4(9) . . . . ?
F101 C101 C102 F104 -21.3(9) . . . . ?
F102 C101 C102 F104 -138.4(7) . . . . ?
F103 C101 C102 F105 -14.3(10) . . . . ?
F101 C101 C102 F105 -136.0(7) . . . . ?
F102 C101 C102 F105 106.9(7) . . . . ?
F103 C101 C102 C103 -133.6(9) . . . . ?
F101 C101 C102 C103 104.7(8) . . . . ?
F102 C101 C102 C103 -12.4(10) . . . . ?
F104 C102 C103 F107 -172.8(5) . . . . ?
F105 C102 C103 F107 -56.8(7) . . . . ?
C101 C102 C103 F107 62.2(8) . . . . ?
F104 C102 C103 F106 -59.6(7) . . . . ?
F105 C102 C103 F106 56.4(7) . . . . ?
C101 C102 C103 F106 175.4(6) . . . . ?
F104 C102 C103 C104 61.4(8) . . . . ?
F105 C102 C103 C104 177.4(5) . . . . ?
C101 C102 C103 C104 -63.7(9) . . . . ?
Dy2 O101 C104 C105 10.8(11) . . . . ?
Dy2 O101 C104 C103 -169.5(4) . . . . ?
F107 C103 C104 O101 -118.3(7) . . . . ?
F106 C103 C104 O101 125.5(6) . . . . ?
C102 C103 C104 O101 5.9(9) . . . . ?
F107 C103 C104 C105 61.5(8) . . . . ?
F106 C103 C104 C105 -54.7(8) . . . . ?
C102 C103 C104 C105 -174.3(6) . . . . ?
O101 C104 C105 C106 -0.9(11) . . . . ?
C103 C104 C105 C106 179.4(6) . . . . ?
O101 C104 C105 C110 -179.0(7) . . . . ?
C103 C104 C105 C110 1.2(12) . . . . ?
Dy2 O102 C106 C105 -7.4(10) . . . . ?
Dy2 O102 C106 C107 170.0(5) . . . . ?
C104 C105 C106 O102 -0.2(11) . . . . ?
C110 C105 C106 O102 178.3(7) . . . . ?
C104 C105 C106 C107 -178.0(7) . . . . ?
C110 C105 C106 C107 0.5(7) . . . . ?
O102 C106 C107 C111 18.3(10) . . . . ?
C105 C106 C107 C111 -163.9(6) . . . . ?
O102 C106 C107 C112 148.1(7) . . . . ?
C105 C106 C107 C112 -34.0(7) . . . . ?
O102 C106 C107 C108 -107.3(7) . . . . ?
C105 C106 C107 C108 70.6(7) . . . . ?
C111 C107 C108 C109 164.0(7) . . . . ?
C106 C107 C108 C109 -70.5(7) . . . . ?
C112 C107 C108 C109 33.2(7) . . . . ?
C107 C108 C109 C110 2.0(8) . . . . ?
C104 C105 C110 C112 -148.0(8) . . . . ?
C106 C105 C110 C112 33.6(8) . . . . ?
C104 C105 C110 C109 105.7(9) . . . . ?
C106 C105 C110 C109 -72.7(7) . . . . ?
C108 C109 C110 C105 68.7(7) . . . . ?
C108 C109 C110 C112 -37.0(8) . . . . ?
C105 C110 C112 C114 65.7(8) . . . . ?
C109 C110 C112 C114 173.9(7) . . . . ?
C105 C110 C112 C113 -170.1(7) . . . . ?
C109 C110 C112 C113 -61.8(8) . . . . ?
C105 C110 C112 C107 -51.9(7) . . . . ?
C109 C110 C112 C107 56.4(7) . . . . ?
C111 C107 C112 C114 59.2(9) . . . . ?
C106 C107 C112 C114 -67.3(8) . . . . ?
C108 C107 C112 C114 -173.1(7) . . . . ?
C111 C107 C112 C113 -63.6(10) . . . . ?
C106 C107 C112 C113 169.9(7) . . . . ?
C108 C107 C112 C113 64.1(8) . . . . ?
C111 C107 C112 C110 178.1(7) . . . . ?
C106 C107 C112 C110 51.6(7) . . . . ?
C108 C107 C112 C110 -54.3(7) . . . . ?
F122 C121 C122 F125 67.6(12) . . . . ?
F123 C121 C122 F125 -160.8(10) . . . . ?
F221 C121 C122 F125 -122.8(16) . . . . ?
F222 C121 C122 F125 49.5(19) . . . . ?
F121 C121 C122 F125 -47.2(10) . . . . ?
F223 C121 C122 F125 147.5(14) . . . . ?
F122 C121 C122 F124 -45.8(11) . . . . ?
F123 C121 C122 F124 85.8(11) . . . . ?
F221 C121 C122 F124 123.9(16) . . . . ?
F222 C121 C122 F124 -63.9(18) . . . . ?
F121 C121 C122 F124 -160.6(9) . . . . ?
F223 C121 C122 F124 34.1(14) . . . . ?
F122 C121 C122 C123 -166.0(9) . . . . ?
F123 C121 C122 C123 -34.4(11) . . . . ?
F221 C121 C122 C123 3.6(17) . . . . ?
F222 C121 C122 C123 175.8(18) . . . . ?
F121 C121 C122 C123 79.1(9) . . . . ?
F223 C121 C122 C123 -86.1(13) . . . . ?
F125 C122 C123 F127 72.3(11) . . . . ?
F124 C122 C123 F127 -171.3(9) . . . . ?
C121 C122 C123 F127 -53.1(10) . . . . ?
F125 C122 C123 F126 -173.1(9) . . . . ?
F124 C122 C123 F126 -56.6(11) . . . . ?
C121 C122 C123 F126 61.5(10) . . . . ?
F125 C122 C123 C124 -52.6(11) . . . . ?
F124 C122 C123 C124 63.8(11) . . . . ?
C121 C122 C123 C124 -178.0(7) . . . . ?
Dy2 O103 C124 C125 -11.6(11) . . . . ?
Dy2 O103 C124 C123 169.7(5) . . . . ?
F127 C123 C124 O103 162.3(7) . . . . ?
F126 C123 C124 O103 44.6(9) . . . . ?
C122 C123 C124 O103 -75.8(8) . . . . ?
F127 C123 C124 C125 -16.5(11) . . . . ?
F126 C123 C124 C125 -134.1(8) . . . . ?
C122 C123 C124 C125 105.5(9) . . . . ?
O103 C124 C125 C126 -8.1(11) . . . . ?
C123 C124 C125 C126 170.5(7) . . . . ?
O103 C124 C125 C130 179.5(7) . . . . ?
C123 C124 C125 C130 -1.9(13) . . . . ?
Dy2 O104 C126 C125 17.2(10) . . . . ?
Dy2 O104 C126 C127 -166.5(5) . . . . ?
C124 C125 C126 O104 4.3(11) . . . . ?
C130 C125 C126 O104 178.6(7) . . . . ?
C124 C125 C126 C127 -172.5(7) . . . . ?
C130 C125 C126 C127 1.7(7) . . . . ?
O104 C126 C127 C131 17.1(10) . . . . ?
C125 C126 C127 C131 -165.9(6) . . . . ?
O104 C126 C127 C132 147.3(6) . . . . ?
C125 C126 C127 C132 -35.6(7) . . . . ?
O104 C126 C127 C128 -108.2(7) . . . . ?
C125 C126 C127 C128 68.8(7) . . . . ?
C131 C127 C128 C129 163.6(6) . . . . ?
C126 C127 C128 C129 -71.1(7) . . . . ?
C132 C127 C128 C129 31.8(7) . . . . ?
C127 C128 C129 C130 3.7(8) . . . . ?
C124 C125 C130 C129 99.8(10) . . . . ?
C126 C125 C130 C129 -73.4(7) . . . . ?
C124 C125 C130 C132 -153.3(8) . . . . ?
C126 C125 C130 C132 33.4(8) . . . . ?
C128 C129 C130 C125 67.4(8) . . . . ?
C128 C129 C130 C132 -38.6(7) . . . . ?
C125 C130 C132 C134 64.7(8) . . . . ?
C129 C130 C132 C134 174.4(6) . . . . ?
C125 C130 C132 C133 -170.2(7) . . . . ?
C129 C130 C132 C133 -60.5(8) . . . . ?
C125 C130 C132 C127 -52.8(7) . . . . ?
C129 C130 C132 C127 56.9(7) . . . . ?
C131 C127 C132 C134 61.3(10) . . . . ?
C126 C127 C132 C134 -64.8(8) . . . . ?
C128 C127 C132 C134 -170.9(7) . . . . ?
C131 C127 C132 C133 -62.5(10) . . . . ?
C126 C127 C132 C133 171.5(7) . . . . ?
C128 C127 C132 C133 65.4(8) . . . . ?
C131 C127 C132 C130 178.9(7) . . . . ?
C126 C127 C132 C130 52.9(7) . . . . ?
C128 C127 C132 C130 -53.2(7) . . . . ?
F143 C141 C142 F145 173.5(13) . . . . ?
F142 C141 C142 F145 45(2) . . . . ?
F141 C141 C142 F145 -73.3(14) . . . . ?
F143 C141 C142 F144 63.3(15) . . . . ?
F142 C141 C142 F144 -65.6(17) . . . . ?
F141 C141 C142 F144 176.5(8) . . . . ?
F143 C141 C142 C143 -57(2) . . . . ?
F142 C141 C142 C143 174.6(13) . . . . ?
F141 C141 C142 C143 56.6(18) . . . . ?
C141 C142 C143 F147 -79.5(18) . . . . ?
F145 C142 C143 F147 50.6(13) . . . . ?
F144 C142 C143 F147 168.3(8) . . . . ?
C141 C142 C143 F146 167.6(16) . . . . ?
F145 C142 C143 F146 -62.3(13) . . . . ?
F144 C142 C143 F146 55.4(11) . . . . ?
C141 C142 C143 C144 45(2) . . . . ?
F145 C142 C143 C144 175.3(9) . . . . ?
F144 C142 C143 C144 -67.0(12) . . . . ?
Dy2 O105 C144 C145 8.0(12) . . . . ?
Dy2 O105 C144 C143 -172.7(5) . . . . ?
F147 C143 C144 O105 37.9(9) . . . . ?
F146 C143 C144 O105 156.1(7) . . . . ?
C142 C143 C144 O105 -86.8(11) . . . . ?
F147 C143 C144 C145 -142.8(8) . . . . ?
F146 C143 C144 C145 -24.6(11) . . . . ?
C142 C143 C144 C145 92.4(11) . . . . ?
O105 C144 C145 C146 -9.1(13) . . . . ?
C143 C144 C145 C146 171.7(7) . . . . ?
O105 C144 C145 C150 174.9(8) . . . . ?
C143 C144 C145 C150 -4.3(14) . . . . ?
Dy2 O106 C146 C145 7.1(11) . . . . ?
Dy2 O106 C146 C147 -176.2(5) . . . . ?
C144 C145 C146 O106 1.5(13) . . . . ?
C150 C145 C146 O106 178.4(7) . . . . ?
C144 C145 C146 C147 -175.6(7) . . . . ?
C150 C145 C146 C147 1.2(8) . . . . ?
O106 C146 C147 C151 18.4(11) . . . . ?
C145 C146 C147 C151 -164.3(7) . . . . ?
O106 C146 C147 C148 -108.4(8) . . . . ?
C145 C146 C147 C148 68.9(7) . . . . ?
O106 C146 C147 C152 147.0(7) . . . . ?
C145 C146 C147 C152 -35.7(8) . . . . ?
C151 C147 C148 C149 161.6(7) . . . . ?
C146 C147 C148 C149 -70.5(8) . . . . ?
C152 C147 C148 C149 31.7(8) . . . . ?
C147 C148 C149 C150 3.3(8) . . . . ?
C144 C145 C150 C149 104.2(10) . . . . ?
C146 C145 C150 C149 -72.2(8) . . . . ?
C144 C145 C150 C152 -150.0(9) . . . . ?
C146 C145 C150 C152 33.6(8) . . . . ?
C148 C149 C150 C145 66.9(8) . . . . ?
C148 C149 C150 C152 -37.0(8) . . . . ?
C151 C147 C152 C154 61.7(9) . . . . ?
C146 C147 C152 C154 -65.4(8) . . . . ?
C148 C147 C152 C154 -171.0(6) . . . . ?
C151 C147 C152 C153 -62.0(10) . . . . ?
C146 C147 C152 C153 171.0(7) . . . . ?
C148 C147 C152 C153 65.3(9) . . . . ?
C151 C147 C152 C150 -179.6(6) . . . . ?
C146 C147 C152 C150 53.4(6) . . . . ?
C148 C147 C152 C150 -52.3(6) . . . . ?
C145 C150 C152 C154 64.8(8) . . . . ?
C149 C150 C152 C154 173.3(7) . . . . ?
C145 C150 C152 C153 -170.8(7) . . . . ?
C149 C150 C152 C153 -62.3(9) . . . . ?
C145 C150 C152 C147 -53.2(7) . . . . ?
C149 C150 C152 C147 55.3(6) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HD396P                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SL05
_database_code_depnum_ccdc_archive 'CCDC 2482210'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 mai 2021                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H34 F84 N8 O34 Yb6'
_chemical_formula_sum            'C88 H34 F84 N8 O34 Yb6'
_chemical_formula_weight         4381.47
_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/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.4464(10)
_cell_length_b                   18.0114(7)
_cell_length_c                   32.9488(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.320(2)
_cell_angle_gamma                90
_cell_volume                     13605.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8378
_cell_measurement_theta_min      2.1812
_cell_measurement_theta_max      20.9630
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0153445
_diffrn_orient_matrix_UB_21      -0.0139176
_diffrn_orient_matrix_UB_31      0.0383872
_diffrn_orient_matrix_UB_12      0.0516558
_diffrn_orient_matrix_UB_22      -0.0123638
_diffrn_orient_matrix_UB_32      0.0161658
_diffrn_orient_matrix_UB_13      -0.0008252
_diffrn_orient_matrix_UB_23      0.0243727
_diffrn_orient_matrix_UB_33      0.0212774


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             8264
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.270
_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  0.545
_exptl_absorpt_correction_T_max  0.711

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      362                                        #
# Total length of scans      :   289.60 (deg.)                                 #
# Rotation speed             :    50.00 sec./deg.                              #
# Total exposition time      :      4 h   1.3 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   40.0  0.80    35.0   116   92.8  344.0  341.3  272.8  336.3 150.0 #
#  2 Omega   40.0  0.80    35.0   116   92.8  344.0  350.6    1.6  316.6 150.0 #
#  3 Omega   40.0  0.80    35.0   130  104.0   16.0   14.6  236.8  310.4 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.1501
_diffrn_reflns_av_r_equivalents  0.0933
_diffrn_reflns_number            94244
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             31153
_reflns_number_gt                14919
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0714P)²] 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         31153
_refine_ls_number_parameters     2033
_refine_ls_number_restraints     1213
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.753
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.204

#------------------------------------------------------------------------------#
#               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'
Yb Yb -0.3850 5.5486 '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'
N N 0.0061 0.0033 '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
Yb1 Yb 0.20135(2) 0.66000(3) 0.24608(2) 0.03392(13) Uani 1 1 d . . . . .
Yb2 Yb 0.20490(2) 0.52824(3) 0.15907(2) 0.03590(14) Uani 1 1 d . . . . .
Yb3 Yb 0.19015(2) 0.45305(3) 0.25205(2) 0.03248(13) Uani 1 1 d . . . . .
Yb4 Yb 0.32862(2) 0.55849(3) 0.26436(2) 0.03537(14) Uani 1 1 d . . . . .
Yb6 Yb 0.19731(3) 0.12563(3) 0.10764(2) 0.05224(17) Uani 1 1 d . . . . .
O1 O 0.1406(3) 0.6382(4) 0.2846(2) 0.040(2) Uani 1 1 d . . . . .
O2 O 0.2045(4) 0.7638(4) 0.2869(2) 0.047(2) Uani 1 1 d . . . . .
O3 O 0.2219(3) 0.7611(4) 0.2099(2) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.1146(3) 0.7030(4) 0.2014(2) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.1767(4) 0.6327(5) 0.1170(2) 0.051(2) Uani 1 1 d . . . . .
O6 O 0.1072(4) 0.5153(5) 0.1193(2) 0.051(2) Uani 1 1 d . . . . .
O7 O 0.2818(4) 0.5551(5) 0.1368(3) 0.056(2) Uani 1 1 d . . . . .
O8 O 0.2019(4) 0.4461(4) 0.1056(2) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.0899(3) 0.4609(4) 0.2308(2) 0.0389(19) Uani 1 1 d . . . . .
O10 O 0.1698(3) 0.4575(4) 0.3150(2) 0.0380(19) Uani 1 1 d . . . . .
O11 O 0.1538(3) 0.3336(4) 0.2450(2) 0.042(2) Uani 1 1 d . . . . .
O12 O 0.2589(3) 0.3818(5) 0.3007(2) 0.048(2) Uani 1 1 d . . . . .
O13 O 0.3821(4) 0.6564(5) 0.2533(3) 0.064(3) Uani 1 1 d . . . . .
O14 O 0.3834(4) 0.5148(5) 0.2250(3) 0.060(2) Uani 1 1 d . . . . .
O15 O 0.3952(4) 0.5814(5) 0.3297(3) 0.068(3) Uani 1 1 d . . . . .
O16 O 0.3712(5) 0.4464(5) 0.2915(3) 0.076(3) Uani 1 1 d . . . . .
O17 O 0.1594(3) 0.5560(4) 0.2069(2) 0.0304(17) Uani 1 1 d . . . . .
H17 H 0.116026 0.559657 0.193136 0.036 Uiso 1 1 calc R U . . .
O18 O 0.2585(3) 0.6173(4) 0.2079(2) 0.0320(18) Uani 1 1 d . . . . .
H18 H 0.274210 0.657719 0.194276 0.038 Uiso 1 1 calc R U . . .
O19 O 0.2456(3) 0.5526(4) 0.2827(2) 0.0307(17) Uani 1 1 d . . . . .
H19 H 0.254232 0.555617 0.314643 0.037 Uiso 1 1 calc R U . . .
O20 O 0.2643(3) 0.4754(4) 0.2225(2) 0.0326(18) Uani 1 1 d . . . . .
H20 H 0.283395 0.428727 0.217768 0.039 Uiso 1 1 calc R U . . .
O57 O 0.2982(3) 0.6722(4) 0.2945(2) 0.0386(19) Uani 1 1 d . . . . .
O81 O 0.1191(4) 0.0723(5) 0.1155(3) 0.057(2) Uani 1 1 d . . . . .
O82 O 0.1831(4) 0.0251(5) 0.0646(3) 0.065(3) Uani 1 1 d . . . . .
O83 O 0.2222(4) 0.1193(5) 0.1805(3) 0.064(3) Uani 1 1 d . . . . .
O84 O 0.2846(4) 0.0670(5) 0.1329(3) 0.068(3) Uani 1 1 d . . . . .
O85 O 0.1250(4) 0.1679(4) 0.0488(3) 0.055(2) Uani 1 1 d . . . . .
O86 O 0.2402(4) 0.1570(5) 0.0587(3) 0.066(3) Uani 1 1 d . . . . .
O87 O 0.1755(3) 0.4100(4) 0.1803(2) 0.0364(19) Uani 1 1 d . . . . .
F1 F 0.0285(3) 0.6071(4) 0.2780(3) 0.075(2) Uani 1 1 d D . . . .
F2 F 0.0323(4) 0.6913(4) 0.3246(3) 0.088(3) Uani 1 1 d D . . . .
F3 F 0.0852(4) 0.5958(5) 0.3424(3) 0.083(3) Uani 1 1 d D . . . .
C1 C 0.0639(5) 0.6446(7) 0.3105(4) 0.055(4) Uani 1 1 d D . . . .
C2 C 0.1124(5) 0.6809(6) 0.2999(3) 0.048(3) Uani 1 1 d D . . . .
C3 C 0.1220(5) 0.7563(6) 0.3087(4) 0.041(3) Uani 1 1 d D . . . .
H3 H 0.095901 0.784184 0.318407 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1688(5) 0.7900(5) 0.3034(3) 0.043(3) Uani 1 1 d D . . . .
C5 C 0.1864(5) 0.8713(6) 0.3182(4) 0.050(3) Uani 1 1 d D . . . .
F4 F 0.1498(3) 0.9005(4) 0.3375(2) 0.065(2) Uani 1 1 d D . . . .
F5 F 0.1820(4) 0.9146(4) 0.2854(3) 0.078(3) Uani 1 1 d D . . . .
F6 F 0.2396(3) 0.8752(4) 0.3468(2) 0.074(2) Uani 1 1 d D . . . .
C6 C 0.2270(8) 0.8787(11) 0.1811(6) 0.089(4) Uani 1 1 d . U . . .
C7 C 0.1903(6) 0.8134(7) 0.1894(3) 0.051(4) Uani 1 1 d . . . . .
C8 C 0.1312(6) 0.8196(7) 0.1767(4) 0.054(4) Uani 1 1 d . . . . .
H8 H 0.113177 0.864251 0.163255 0.064 Uiso 1 1 calc R U . . .
C9 C 0.0963(5) 0.7630(7) 0.1827(3) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.0316(6) 0.7697(9) 0.1651(4) 0.060(4) Uani 1 1 d . . . . .
C11 C 0.1384(5) 0.7209(9) 0.0648(4) 0.091(6) Uani 1 1 d D . . . .
C12 C 0.1331(7) 0.6513(8) 0.0869(4) 0.057(4) Uani 1 1 d . . . . .
C13 C 0.0804(7) 0.6161(9) 0.0706(4) 0.071(5) Uani 1 1 d . . . . .
H13 H 0.050081 0.636631 0.046651 0.085 Uiso 1 1 calc R U . . .
C14 C 0.0715(6) 0.5510(8) 0.0889(4) 0.057(4) Uani 1 1 d . . . . .
C15 C 0.0115(8) 0.5136(13) 0.0712(6) 0.096(7) Uani 1 1 d . . . . .
C16 C 0.3352(8) 0.5966(11) 0.0942(6) 0.079(4) Uani 1 1 d . U . . .
C17 C 0.2902(7) 0.5438(8) 0.1028(4) 0.066(3) Uani 1 1 d . U . . .
C18 C 0.2629(6) 0.4943(8) 0.0708(4) 0.062(3) Uani 1 1 d . U . . .
H18B H 0.272961 0.492199 0.045451 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2208(7) 0.4474(8) 0.0751(4) 0.062(3) Uani 1 1 d . U . . .
C20 C 0.1966(6) 0.3859(8) 0.0424(4) 0.081(4) Uani 1 1 d D U . . .
C21 C -0.0071(6) 0.4422(8) 0.2217(4) 0.053(4) Uani 1 1 d . . . . .
C22 C 0.0553(5) 0.4461(7) 0.2505(4) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.0682(5) 0.4321(7) 0.2939(4) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.038399 0.416701 0.304324 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1251(6) 0.4407(6) 0.3224(3) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.1356(4) 0.4281(5) 0.3705(4) 0.054(4) Uani 1 1 d D . . . .
C26 C 0.1142(8) 0.2243(8) 0.2580(5) 0.065(4) Uani 1 1 d . U . . .
C27 C 0.1608(7) 0.2840(7) 0.2722(4) 0.056(3) Uani 1 1 d . U . . .
C28 C 0.2066(7) 0.2768(8) 0.3114(4) 0.062(3) Uani 1 1 d . U . . .
H28 H 0.206286 0.237765 0.330696 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2528(7) 0.3267(8) 0.3223(4) 0.066(3) Uani 1 1 d D U . . .
C30 C 0.3035(6) 0.3152(7) 0.3641(4) 0.085(4) Uani 1 1 d D U . . .
C31 C 0.4563(11) 0.7453(14) 0.2558(9) 0.117(4) Uani 1 1 d . U . . .
C32 C 0.4282(8) 0.6620(10) 0.2438(6) 0.091(4) Uani 1 1 d . U . . .
C33 C 0.4518(7) 0.6063(10) 0.2254(5) 0.085(4) Uani 1 1 d . U . . .
H33 H 0.486416 0.615786 0.219359 0.102 Uiso 1 1 calc R U . . .
C34 C 0.4261(8) 0.5397(10) 0.2160(6) 0.084(4) Uani 1 1 d . U . . .
C35 C 0.4545(9) 0.4819(13) 0.1940(8) 0.095(5) Uani 1 1 d . U . . .
C36 C 0.4822(6) 0.5968(8) 0.3841(5) 0.126(6) Uani 1 1 d D U . . .
C37 C 0.4404(7) 0.5450(11) 0.3530(5) 0.091(4) Uani 1 1 d D U . . .
C38 C 0.4552(7) 0.4732(10) 0.3505(4) 0.077(4) Uani 1 1 d . U . . .
H38 H 0.490874 0.454475 0.370198 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4184(8) 0.4271(10) 0.3194(5) 0.078(4) Uani 1 1 d . U . . .
C40 C 0.4334(11) 0.3440(13) 0.3158(7) 0.100(5) Uani 1 1 d . U . . .
Yb5 Yb 0.39417(6) 0.79611(9) 0.46500(4) 0.0439(3) Uani 0.654(2) 1 d D . P A 1
Yb5B Yb 0.40777(13) 0.76503(17) 0.47338(8) 0.0439(3) Uani 0.346(2) 1 d D . P A
2
O51 O 0.4724(4) 0.8199(5) 0.4448(3) 0.067(3) Uani 0.654(2) 1 d D . P A 1
F51 F 0.5296(7) 0.8305(10) 0.3858(5) 0.113(3) Uani 0.654(2) 1 d D . P A 1
F52 F 0.5558(7) 0.9144(9) 0.4356(5) 0.113(3) Uani 0.654(2) 1 d D . P A 1
F53 F 0.6112(6) 0.8250(10) 0.4366(5) 0.113(3) Uani 0.654(2) 1 d D . P A 1
C51 C 0.5553(8) 0.8414(11) 0.4282(6) 0.086(3) Uani 0.654(2) 1 d D . P A 1
C52 C 0.5234(8) 0.7983(14) 0.4518(9) 0.086(3) Uani 0.654(2) 1 d D . P A 1
C53 C 0.5500(9) 0.7408(17) 0.4791(12) 0.086(3) Uani 0.654(2) 1 d D . P A 1
H53 H 0.590125 0.730838 0.484724 0.104 Uiso 0.654(2) 1 calc R U P A 1
C54 C 0.5196(8) 0.6978(12) 0.4981(8) 0.086(3) Uani 0.654(2) 1 d D . P A 1
C55 C 0.5526(8) 0.6284(10) 0.5223(6) 0.086(3) Uani 0.654(2) 1 d D . P A 1
F54 F 0.5369(8) 0.5633(10) 0.4994(5) 0.144(4) Uani 0.654(2) 1 d D . P A 1
F55 F 0.5500(9) 0.6140(11) 0.5608(5) 0.144(4) Uani 0.654(2) 1 d D . P A 1
F56 F 0.6084(7) 0.6313(13) 0.5255(6) 0.144(4) Uani 0.654(2) 1 d D . P A 1
O52 O 0.4653(7) 0.7073(8) 0.4950(4) 0.064(4) Uani 0.654(2) 1 d D . P A 1
O51B O 0.4724(4) 0.8199(5) 0.4448(3) 0.067(3) Uani 0.346(2) 1 d D . P A 2
F51B F 0.5608(14) 0.7959(16) 0.3964(10) 0.113(3) Uani 0.346(2) 1 d D . P A 2
F52B F 0.5376(13) 0.9047(15) 0.4110(10) 0.113(3) Uani 0.346(2) 1 d D . P A 2
F53B F 0.6130(10) 0.8494(19) 0.4544(9) 0.113(3) Uani 0.346(2) 1 d D . P A 2
C51B C 0.5578(10) 0.8392(15) 0.4280(9) 0.086(3) Uani 0.346(2) 1 d D . P A 2
C52B C 0.5237(11) 0.801(2) 0.4517(15) 0.086(3) Uani 0.346(2) 1 d D . P A 2
C53B C 0.5571(12) 0.748(3) 0.481(2) 0.086(3) Uani 0.346(2) 1 d D . P A 2
H53B H 0.598400 0.752807 0.492357 0.104 Uiso 0.346(2) 1 calc R U P A 2
C54B C 0.5311(12) 0.6921(19) 0.4929(12) 0.086(3) Uani 0.346(2) 1 d D . P A 2
C55B C 0.5582(11) 0.6341(15) 0.5297(9) 0.086(3) Uani 0.346(2) 1 d D . P A 2
F54B F 0.5165(14) 0.5766(17) 0.5190(9) 0.144(4) Uani 0.346(2) 1 d D . P A 2
F55B F 0.5528(16) 0.6589(19) 0.5654(9) 0.144(4) Uani 0.346(2) 1 d D . P A 2
F56B F 0.6083(12) 0.609(2) 0.5318(12) 0.144(4) Uani 0.346(2) 1 d D . P A 2
O52B O 0.4780(10) 0.6837(13) 0.4895(9) 0.064(4) Uani 0.346(2) 1 d D . P A 2
O53 O 0.3720(6) 0.7456(8) 0.5192(4) 0.052(4) Uani 0.654(2) 1 d D . P A 1
F57 F 0.3917(8) 0.6159(10) 0.5736(5) 0.136(4) Uani 0.654(2) 1 d D U P A 1
F58 F 0.3179(8) 0.6851(10) 0.5723(5) 0.136(4) Uani 0.654(2) 1 d D U P A 1
F59 F 0.3933(9) 0.6881(11) 0.6236(4) 0.136(4) Uani 0.654(2) 1 d D U P A 1
C56 C 0.3751(10) 0.6829(11) 0.5808(6) 0.111(6) Uani 0.654(2) 1 d D U P A 1
C57 C 0.3983(8) 0.7402(9) 0.5591(5) 0.062(6) Uani 0.654(2) 1 d D . P A 1
C58 C 0.4453(7) 0.7813(10) 0.5842(5) 0.065(7) Uani 0.654(2) 1 d D . P A 1
H58 H 0.462290 0.771344 0.614261 0.078 Uiso 0.654(2) 1 calc R U P A 1
C59 C 0.4673(8) 0.8358(10) 0.5662(5) 0.063(7) Uani 0.654(2) 1 d D . P A 1
C60 C 0.5230(8) 0.8783(11) 0.5936(5) 0.091(5) Uani 0.654(2) 1 d D . P A 1
F60 F 0.5272(7) 0.8763(9) 0.6363(4) 0.112(3) Uani 0.654(2) 1 d D . P A 1
F61 F 0.5216(7) 0.9487(9) 0.5857(5) 0.112(3) Uani 0.654(2) 1 d D . P A 1
F62 F 0.5709(9) 0.8481(15) 0.5929(8) 0.112(3) Uani 0.654(2) 1 d D . P A 1
O54 O 0.4532(6) 0.8547(7) 0.5266(4) 0.052(4) Uani 0.654(2) 1 d D . P A 1
O55 O 0.3703(6) 0.9169(7) 0.4494(4) 0.054(4) Uani 0.654(2) 1 d D . P A 1
F63 F 0.3284(8) 1.0531(9) 0.4050(6) 0.146(4) Uani 0.654(2) 1 d D U P A 1
F64 F 0.2994(7) 1.0797(9) 0.4568(6) 0.146(4) Uani 0.654(2) 1 d D U P A 1
F65 F 0.3876(8) 1.0631(10) 0.4674(6) 0.146(4) Uani 0.654(2) 1 d D U P A 1
C61 C 0.3349(9) 1.0355(10) 0.4447(7) 0.114(5) Uani 0.654(2) 1 d D U P A 1
C62 C 0.3280(8) 0.9549(9) 0.4505(8) 0.092(5) Uani 0.654(2) 1 d D U P A 1
C63 C 0.2747(9) 0.9277(11) 0.4504(7) 0.084(5) Uani 0.654(2) 1 d D U P A 1
H63 H 0.244939 0.961733 0.450410 0.101 Uiso 0.654(2) 1 calc R U P A 1
C64 C 0.2643(8) 0.8538(11) 0.4504(7) 0.081(5) Uani 0.654(2) 1 d D U P A 1
C65 C 0.2027(9) 0.8240(11) 0.4455(7) 0.096(5) Uani 0.654(2) 1 d D U P A 1
F66 F 0.2058(10) 0.7724(13) 0.4791(7) 0.182(5) Uani 0.654(2) 1 d D U P A 1
F67 F 0.1806(11) 0.7782(13) 0.4136(6) 0.182(5) Uani 0.654(2) 1 d D U P A 1
F68 F 0.1677(8) 0.8771(11) 0.4464(7) 0.182(5) Uani 0.654(2) 1 d D U P A 1
O56 O 0.2971(8) 0.8002(12) 0.4469(8) 0.076(6) Uani 0.654(2) 1 d D . P A 1
O53B O 0.3843(11) 0.7059(17) 0.5263(9) 0.052(4) Uani 0.346(2) 1 d D . P A 2
F57B F 0.3666(15) 0.5740(16) 0.5602(9) 0.136(4) Uani 0.346(2) 1 d D . P A 2
F58B F 0.3023(12) 0.6218(18) 0.5810(9) 0.136(4) Uani 0.346(2) 1 d D . P A 2
F59B F 0.3891(14) 0.6595(19) 0.6058(8) 0.136(4) Uani 0.346(2) 1 d D . P A 2
C56B C 0.3471(12) 0.6377(16) 0.5689(8) 0.111(6) Uani 0.346(2) 1 d D U P A 2
C57B C 0.3377(12) 0.689(2) 0.5317(9) 0.103(6) Uani 0.346(2) 1 d D U P A 2
C58B C 0.2825(12) 0.690(2) 0.5003(10) 0.097(7) Uani 0.346(2) 1 d D U P A 2
H58B H 0.253911 0.655935 0.502364 0.116 Uiso 0.346(2) 1 calc R U P A 2
C59B C 0.2685(12) 0.738(2) 0.4666(10) 0.091(6) Uani 0.346(2) 1 d D U P A 2
C60B C 0.2069(11) 0.7748(17) 0.4517(9) 0.096(5) Uani 0.346(2) 1 d D U P A 2
F60B F 0.1680(14) 0.7183(19) 0.4512(11) 0.182(5) Uani 0.346(2) 1 d D U P A 2
F61B F 0.1851(18) 0.802(2) 0.4131(10) 0.182(5) Uani 0.346(2) 1 d D U P A 2
F62B F 0.2021(17) 0.8276(19) 0.4787(13) 0.182(5) Uani 0.346(2) 1 d D U P A 2
O54B O 0.3055(13) 0.774(3) 0.4548(15) 0.076(6) Uani 0.346(2) 1 d D . P A 2
O55B O 0.3880(13) 0.8855(12) 0.4665(7) 0.054(4) Uani 0.346(2) 1 d D . P A 2
F63B F 0.3645(15) 1.0136(17) 0.4265(8) 0.146(4) Uani 0.346(2) 1 d D . P A 2
F64B F 0.3345(13) 1.0302(17) 0.4801(11) 0.146(4) Uani 0.346(2) 1 d D . P A 2
F65B F 0.4159(14) 1.0720(15) 0.4823(11) 0.146(4) Uani 0.346(2) 1 d D . P A 2
C61B C 0.3808(13) 1.0133(13) 0.4693(9) 0.114(5) Uani 0.346(2) 1 d D U P A 2
C62B C 0.4106(15) 0.9423(13) 0.4873(10) 0.104(7) Uani 0.346(2) 1 d D U P A 2
C63B C 0.4545(18) 0.9446(14) 0.5275(10) 0.097(7) Uani 0.346(2) 1 d D U P A 2
H63B H 0.467666 0.991351 0.540627 0.116 Uiso 0.346(2) 1 calc R U P A 2
C64B C 0.4791(19) 0.8818(13) 0.5483(8) 0.092(7) Uani 0.346(2) 1 d D U P A 2
C65B C 0.5257(13) 0.8862(15) 0.5943(7) 0.091(5) Uani 0.346(2) 1 d D U P A 2
F66B F 0.5006(13) 0.8591(17) 0.6231(9) 0.112(3) Uani 0.346(2) 1 d D . P A 2
F67B F 0.5427(13) 0.9520(15) 0.6099(9) 0.112(3) Uani 0.346(2) 1 d D . P A 2
F68B F 0.5720(16) 0.846(3) 0.5990(14) 0.112(3) Uani 0.346(2) 1 d D . P A 2
O56B O 0.4675(12) 0.8147(12) 0.5357(8) 0.052(4) Uani 0.346(2) 1 d D . P A 2
N51 N 0.289(2) 0.6147(18) 0.3674(9) 0.048(11) Uani 0.654(2) 1 d D . P A 1
C66 C 0.287(3) 0.559(3) 0.3907(12) 0.094(8) Uani 0.654(2) 1 d D . P A 1
H66 H 0.267971 0.515243 0.376640 0.113 Uiso 0.654(2) 1 calc R U P A 1
C67 C 0.3131(17) 0.5584(16) 0.4376(9) 0.094(8) Uani 0.654(2) 1 d D . P A 1
H67 H 0.306175 0.519920 0.454908 0.113 Uiso 0.654(2) 1 calc R U P A 1
C68 C 0.3483(16) 0.6184(16) 0.4549(8) 0.094(8) Uani 0.654(2) 1 d D . P A 1
H68 H 0.369716 0.619504 0.485117 0.113 Uiso 0.654(2) 1 calc R U P A 1
N52 N 0.353(2) 0.6769(14) 0.4295(8) 0.065(13) Uani 0.654(2) 1 d D . P A 1
C69 C 0.3245(12) 0.6716(11) 0.3866(8) 0.035(6) Uani 0.654(2) 1 d D U P A 1
N51B N 0.294(5) 0.594(5) 0.3668(17) 0.048(11) Uani 0.346(2) 1 d D . P A 2
C66B C 0.286(5) 0.543(6) 0.391(2) 0.094(8) Uani 0.346(2) 1 d D . P A 2
H66B H 0.252278 0.512559 0.379900 0.113 Uiso 0.346(2) 1 calc R U P A 2
C67B C 0.325(3) 0.531(3) 0.4352(18) 0.094(8) Uani 0.346(2) 1 d D . P A 2
H67B H 0.324391 0.486121 0.450386 0.113 Uiso 0.346(2) 1 calc R U P A 2
C68B C 0.362(3) 0.589(3) 0.4532(15) 0.094(8) Uani 0.346(2) 1 d D . P A 2
H68B H 0.387376 0.585774 0.482573 0.113 Uiso 0.346(2) 1 calc R U P A 2
N52B N 0.363(4) 0.650(3) 0.4290(16) 0.065(13) Uani 0.346(2) 1 d D . P A 2
C69B C 0.333(2) 0.647(2) 0.3862(15) 0.035(6) Uani 0.346(2) 1 d D U P A 2
C70 C 0.3373(5) 0.7297(7) 0.3627(3) 0.041(3) Uani 1 1 d . . . . .
C72 C 0.3753(6) 0.8469(8) 0.3662(5) 0.058(4) Uani 1 1 d . . . . .
H72 H 0.393610 0.888468 0.383289 0.070 Uiso 1 1 calc R U . . .
C73 C 0.3627(6) 0.8500(7) 0.3223(4) 0.054(4) Uani 1 1 d . . . . .
C74 C 0.3371(5) 0.7898(7) 0.2989(3) 0.046(3) Uani 1 1 d . . . . .
H74 H 0.327733 0.789923 0.268413 0.055 Uiso 1 1 calc R U . . .
C75 C 0.3779(7) 0.9176(7) 0.3002(4) 0.078(5) Uani 1 1 d . . . . .
H75A H 0.393484 0.900915 0.278007 0.117 Uiso 1 1 calc R U . . .
H75B H 0.407303 0.947720 0.321717 0.117 Uiso 1 1 calc R U . . .
H75C H 0.342757 0.947359 0.286589 0.117 Uiso 1 1 calc R U . . .
C81 C 0.0275(9) 0.0196(11) 0.1054(7) 0.096(6) Uani 1 1 d . . . . .
C82 C 0.0855(7) 0.0253(8) 0.0926(5) 0.061(4) Uani 1 1 d . . . . .
C83 C 0.0889(8) -0.0188(9) 0.0583(5) 0.083(5) Uani 1 1 d . . . . .
H83 H 0.057708 -0.051034 0.043183 0.100 Uiso 1 1 calc R U . . .
C84 C 0.1379(9) -0.0146(8) 0.0469(5) 0.067(4) Uani 1 1 d . . . . .
C85 C 0.1426(9) -0.0647(10) 0.0113(5) 0.079(5) Uani 1 1 d . . . . .
C86 C 0.2709(11) 0.1263(15) 0.2556(7) 0.116(5) Uani 1 1 d . U . . .
C87 C 0.2697(9) 0.1032(10) 0.2106(5) 0.090(4) Uani 1 1 d . U . . .
C88 C 0.3207(8) 0.0734(9) 0.2092(5) 0.086(4) Uani 1 1 d . U . . .
H88 H 0.352865 0.064678 0.235069 0.104 Uiso 1 1 calc R U . . .
C89 C 0.3242(8) 0.0562(9) 0.1690(6) 0.090(4) Uani 1 1 d . U . . .
C91 C 0.0593(9) 0.2071(12) -0.0183(5) 0.088(6) Uani 1 1 d . . . . .
C92 C 0.1193(7) 0.1823(7) 0.0104(4) 0.058(4) Uani 1 1 d . . . . .
C93 C 0.1656(8) 0.1799(8) -0.0059(5) 0.074(5) Uani 1 1 d . . . . .
H93 H 0.157044 0.185295 -0.036185 0.089 Uiso 1 1 calc R U . . .
C94 C 0.2225(8) 0.1699(9) 0.0204(5) 0.069(5) Uani 1 1 d . . . . .
C95 C 0.2715(12) 0.1660(16) 0.0018(8) 0.131(10) Uani 1 1 d . . . . .
C96 C 0.3314(6) 0.3375(7) 0.1889(4) 0.053(4) Uani 1 1 d . . . . .
H96 H 0.357425 0.372418 0.207423 0.064 Uiso 1 1 calc R U . . .
C97 C 0.3533(6) 0.2872(8) 0.1677(5) 0.068(4) Uani 1 1 d . . . . .
H97 H 0.393381 0.285517 0.170881 0.082 Uiso 1 1 calc R U . . .
C98 C 0.3131(7) 0.2394(9) 0.1416(4) 0.068(4) Uani 1 1 d . . . . .
H98 H 0.325982 0.204293 0.125369 0.082 Uiso 1 1 calc R U . . .
C99 C 0.2401(6) 0.2911(7) 0.1586(4) 0.044(3) Uani 1 1 d . . . . .
C100 C 0.1770(6) 0.2943(7) 0.1493(4) 0.044(3) Uani 1 1 d . . . . .
C101 C 0.0874(6) 0.2358(7) 0.1147(4) 0.044(3) Uani 1 1 d . . . . .
H101 H 0.067014 0.193014 0.100370 0.053 Uiso 1 1 calc R U . . .
C102 C 0.0553(5) 0.2941(6) 0.1211(3) 0.035(3) Uani 1 1 d . . . . .
C103 C 0.0870(5) 0.3518(6) 0.1437(3) 0.038(3) Uani 1 1 d . . . . .
H103 H 0.067210 0.393530 0.149588 0.045 Uiso 1 1 calc R U . . .
C104 C -0.0096(5) 0.2953(7) 0.1035(4) 0.053(4) Uani 1 1 d . . . . .
H10A H -0.024014 0.330368 0.120157 0.079 Uiso 1 1 calc R U . . .
H10B H -0.024566 0.245542 0.105567 0.079 Uiso 1 1 calc R U . . .
H10C H -0.022901 0.310825 0.073069 0.079 Uiso 1 1 calc R U . . .
N53 N 0.3629(4) 0.7882(6) 0.3858(3) 0.050(3) Uani 1 1 d . . . . .
N54 N 0.3247(4) 0.7284(5) 0.3188(3) 0.038(2) Uani 1 1 d . . . . .
N81 N 0.2759(5) 0.3400(5) 0.1851(3) 0.048(3) Uani 1 1 d . . . . .
N82 N 0.2568(5) 0.2387(5) 0.1374(3) 0.046(3) Uani 1 1 d . . . . .
N83 N 0.1463(5) 0.2352(5) 0.1276(3) 0.048(3) Uani 1 1 d . . . . .
N84 N 0.1461(4) 0.3516(5) 0.1581(3) 0.035(2) Uani 1 1 d . . . . .
F7 F 0.2006(11) 0.9160(15) 0.1458(7) 0.101(3) Uani 0.469(14) 1 d D U P B 1
F8 F 0.2410(11) 0.9205(13) 0.2149(7) 0.101(3) Uani 0.469(14) 1 d D U P B 1
F9 F 0.2806(10) 0.8588(12) 0.1789(9) 0.101(3) Uani 0.469(14) 1 d D U P B 1
F7B F 0.2713(10) 0.8983(12) 0.2129(6) 0.101(3) Uani 0.531(14) 1 d D U P B 2
F8B F 0.2514(9) 0.8504(10) 0.1521(7) 0.101(3) Uani 0.531(14) 1 d D U P B 2
F9B F 0.1958(9) 0.9354(12) 0.1632(7) 0.101(3) Uani 0.531(14) 1 d D U P B 2
F10 F 0.0096(4) 0.7677(6) 0.1966(3) 0.105(3) Uani 1 1 d . . . . .
F11 F 0.0122(4) 0.8307(5) 0.1442(3) 0.104(3) Uani 1 1 d . . . . .
F12 F 0.0074(4) 0.7144(5) 0.1391(3) 0.100(3) Uani 1 1 d . . . . .
F13 F 0.1280(8) 0.7837(7) 0.0820(5) 0.097(3) Uani 0.610(12) 1 d D . P C 1
F14 F 0.1025(7) 0.7234(8) 0.0226(3) 0.097(3) Uani 0.610(12) 1 d D . P C 1
F15 F 0.1921(5) 0.7290(8) 0.0616(5) 0.097(3) Uani 0.610(12) 1 d D . P C 1
F13B F 0.1331(10) 0.7257(13) 0.0229(4) 0.097(3) Uani 0.390(12) 1 d D . P C 2
F14B F 0.1864(8) 0.7624(12) 0.0861(6) 0.097(3) Uani 0.390(12) 1 d D . P C 2
F15B F 0.0943(9) 0.7660(11) 0.0674(8) 0.097(3) Uani 0.390(12) 1 d D . P C 2
F16 F -0.0288(4) 0.5532(7) 0.0423(3) 0.141(5) Uani 1 1 d . . . . .
F17 F 0.0145(5) 0.4487(7) 0.0525(3) 0.122(4) Uani 1 1 d . . . . .
F18 F -0.0083(4) 0.4959(7) 0.1019(4) 0.120(4) Uani 1 1 d . . . . .
F19 F 0.3697(6) 0.6226(9) 0.1257(4) 0.190(8) Uani 1 1 d . . . . .
F20 F 0.3109(6) 0.6446(9) 0.0664(5) 0.210(9) Uani 1 1 d . . . . .
F21 F 0.3668(8) 0.5623(10) 0.0751(7) 0.229(10) Uani 1 1 d . . . . .
F22 F 0.2234(7) 0.3737(10) 0.0140(5) 0.108(4) Uani 0.531(8) 1 d D . P D 1
F23 F 0.1419(6) 0.4074(9) 0.0185(5) 0.108(4) Uani 0.531(8) 1 d D . P D 1
F24 F 0.1905(9) 0.3200(8) 0.0590(5) 0.108(4) Uani 0.531(8) 1 d D . P D 1
F22B F 0.1509(8) 0.3482(11) 0.0450(6) 0.108(4) Uani 0.469(8) 1 d D . P D 2
F23B F 0.2391(7) 0.3349(10) 0.0481(6) 0.108(4) Uani 0.469(8) 1 d D . P D 2
F24B F 0.1824(10) 0.4097(10) 0.0017(4) 0.108(4) Uani 0.469(8) 1 d D . P D 2
F25 F -0.0252(4) 0.5053(5) 0.2005(3) 0.099(3) Uani 1 1 d . . . . .
F26 F -0.0449(3) 0.4250(6) 0.2410(3) 0.098(3) Uani 1 1 d . . . . .
F27 F -0.0155(3) 0.3923(5) 0.1899(3) 0.078(3) Uani 1 1 d . . . . .
F28 F 0.0889(5) 0.4497(10) 0.3799(5) 0.078(3) Uani 0.529(14) 1 d D . P E 1
F29 F 0.1386(8) 0.3544(6) 0.3775(4) 0.078(3) Uani 0.529(14) 1 d D . P E 1
F30 F 0.1816(6) 0.4582(10) 0.3995(4) 0.078(3) Uani 0.529(14) 1 d D . P E 1
F28B F 0.1746(8) 0.3741(9) 0.3884(5) 0.078(3) Uani 0.471(14) 1 d D . P E 2
F29B F 0.1619(8) 0.4898(8) 0.3929(5) 0.078(3) Uani 0.471(14) 1 d D . P E 2
F30B F 0.0910(6) 0.4159(11) 0.3841(6) 0.078(3) Uani 0.471(14) 1 d D . P E 2
F31 F 0.0617(5) 0.2532(5) 0.2521(4) 0.112(4) Uani 1 1 d . . . . .
F32 F 0.1219(5) 0.1692(5) 0.2859(3) 0.119(4) Uani 1 1 d . . . . .
F33 F 0.1114(4) 0.1944(4) 0.2206(3) 0.077(3) Uani 1 1 d . . . . .
F34 F 0.3053(9) 0.2517(8) 0.3845(6) 0.119(4) Uani 0.523(10) 1 d D . P F 1
F35 F 0.3561(7) 0.3257(13) 0.3624(5) 0.119(4) Uani 0.523(10) 1 d D . P F 1
F36 F 0.2991(9) 0.3671(9) 0.3929(5) 0.119(4) Uani 0.523(10) 1 d D . P F 1
F34B F 0.3361(10) 0.3735(9) 0.3763(6) 0.119(4) Uani 0.477(10) 1 d D . P F 2
F35B F 0.2898(9) 0.2894(13) 0.3958(6) 0.119(4) Uani 0.477(10) 1 d D . P F 2
F36B F 0.3376(9) 0.2626(12) 0.3554(5) 0.119(4) Uani 0.477(10) 1 d D . P F 2
F37 F 0.4217(6) 0.7891(7) 0.2293(5) 0.156(5) Uani 1 1 d . U . . .
F38 F 0.4670(6) 0.7571(8) 0.2959(5) 0.184(6) Uani 1 1 d . U . . .
F39 F 0.5109(6) 0.7382(8) 0.2528(5) 0.161(5) Uani 1 1 d . U . . .
F40 F 0.4706(6) 0.4235(7) 0.2187(5) 0.160(6) Uani 1 1 d . . . . .
F41 F 0.4968(6) 0.5087(6) 0.1846(5) 0.167(6) Uani 1 1 d . . . . .
F42 F 0.4115(8) 0.4573(7) 0.1580(5) 0.165(6) Uani 1 1 d . . . . .
F43 F 0.5266(6) 0.5580(9) 0.4150(5) 0.135(5) Uani 0.683(11) 1 d D . P G 1
F44 F 0.5112(6) 0.6429(9) 0.3632(4) 0.135(5) Uani 0.683(11) 1 d D . P G 1
F45 F 0.4592(6) 0.6457(10) 0.4063(5) 0.135(5) Uani 0.683(11) 1 d D . P G 1
F43B F 0.4786(13) 0.6751(9) 0.3833(10) 0.135(5) Uani 0.317(11) 1 d D . P G 2
F44B F 0.4566(11) 0.5787(19) 0.4159(8) 0.135(5) Uani 0.317(11) 1 d D . P G 2
F45B F 0.5418(7) 0.5828(16) 0.4067(10) 0.135(5) Uani 0.317(11) 1 d D . P G 2
F46 F 0.4604(6) 0.3170(7) 0.3548(4) 0.162(5) Uani 1 1 d . . . . .
F47 F 0.4833(8) 0.3538(8) 0.3032(6) 0.205(8) Uani 1 1 d . . . . .
F48 F 0.4005(8) 0.3074(6) 0.2911(4) 0.199(9) Uani 1 1 d . . . . .
F81 F 0.0032(4) 0.0833(6) 0.1028(4) 0.107(3) Uani 1 1 d . . . . .
F82 F 0.0434(5) -0.0069(6) 0.1451(4) 0.113(4) Uani 1 1 d . . . . .
F83 F -0.0104(5) -0.0274(6) 0.0788(4) 0.123(4) Uani 1 1 d . . . . .
F84 F 0.1832(6) -0.1118(7) 0.0244(3) 0.136(5) Uani 1 1 d . . . . .
F85 F 0.0948(6) -0.1055(6) -0.0068(3) 0.126(4) Uani 1 1 d . . . . .
F86 F 0.1487(6) -0.0260(5) -0.0198(3) 0.137(5) Uani 1 1 d . . . . .
F87 F 0.2690(6) 0.1989(8) 0.2584(3) 0.147(5) Uani 1 1 d . U . . .
F88 F 0.3176(6) 0.1039(8) 0.2885(3) 0.159(5) Uani 1 1 d . U . . .
F89 F 0.2277(6) 0.1016(9) 0.2638(4) 0.151(5) Uani 1 1 d . U . . .
C90 C 0.3775(8) 0.0230(8) 0.1693(4) 0.106(5) Uani 1 1 d D U . . .
F90 F 0.4291(7) 0.0460(11) 0.1992(6) 0.134(4) Uani 0.570(9) 1 d D . P H 1
F91 F 0.3759(8) -0.0522(8) 0.1769(7) 0.134(4) Uani 0.570(9) 1 d D . P H 1
F92 F 0.3870(8) 0.0251(12) 0.1306(5) 0.134(4) Uani 0.570(9) 1 d D . P H 1
F90B F 0.3777(10) -0.0276(13) 0.1384(7) 0.134(4) Uani 0.430(9) 1 d D . P H 2
F91B F 0.4101(10) 0.0812(10) 0.1624(9) 0.134(4) Uani 0.430(9) 1 d D . P H 2
F92B F 0.4148(10) -0.0078(14) 0.2073(5) 0.134(4) Uani 0.430(9) 1 d D . P H 2
F93 F 0.0400(5) 0.2620(6) -0.0018(4) 0.129(4) Uani 1 1 d . . . . .
F94 F 0.0528(6) 0.2245(12) -0.0564(3) 0.242(10) Uani 1 1 d . . . . .
F95 F 0.0209(5) 0.1560(7) -0.0177(5) 0.161(6) Uani 1 1 d . . . . .
F96 F 0.2723(6) 0.1091(8) -0.0187(5) 0.161(6) Uani 1 1 d . . . . .
F97 F 0.3167(7) 0.1939(12) 0.0250(5) 0.235(11) Uani 1 1 d . . . . .
F98 F 0.2573(8) 0.2146(10) -0.0324(6) 0.203(8) 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
Yb1 O4 2.257(8) . ?
Yb1 O2 2.289(8) . ?
Yb1 O1 2.299(8) . ?
Yb1 O17 2.303(6) . ?
Yb1 O18 2.311(7) . ?
Yb1 O3 2.327(8) . ?
Yb1 O19 2.338(6) . ?
Yb1 O57 2.361(7) . ?
Yb1 Yb4 3.4761(7) . ?
Yb1 Yb2 3.7459(7) . ?
Yb1 Yb3 3.7476(7) . ?
Yb2 O17 2.278(7) . ?
Yb2 O8 2.282(8) . ?
Yb2 O20 2.297(7) . ?
Yb2 O5 2.297(8) . ?
Yb2 O7 2.294(8) . ?
Yb2 O6 2.302(8) . ?
Yb2 O18 2.327(7) . ?
Yb2 O87 2.427(7) . ?
Yb2 Yb3 3.4809(7) . ?
Yb2 Yb4 3.7673(7) . ?
Yb3 O19 2.262(7) . ?
Yb3 O12 2.274(8) . ?
Yb3 O10 2.298(7) . ?
Yb3 O9 2.308(8) . ?
Yb3 O11 2.309(8) . ?
Yb3 O17 2.333(6) . ?
Yb3 O20 2.370(7) . ?
Yb3 O87 2.396(6) . ?
Yb3 Yb4 3.7784(7) . ?
Yb4 O15 2.240(7) . ?
Yb4 O20 2.261(7) . ?
Yb4 O13 2.298(8) . ?
Yb4 O18 2.304(6) . ?
Yb4 O14 2.304(8) . ?
Yb4 O16 2.304(9) . ?
Yb4 O19 2.313(7) . ?
Yb4 O57 2.498(8) . ?
Yb6 O81 2.233(9) . ?
Yb6 O82 2.251(9) . ?
Yb6 O85 2.254(9) . ?
Yb6 O84 2.266(9) . ?
Yb6 O86 2.280(10) . ?
Yb6 O83 2.266(9) . ?
Yb6 N82 2.498(10) . ?
Yb6 N83 2.540(10) . ?
Yb6 C82 3.169(17) . ?
O1 C2 1.249(13) . ?
O2 C4 1.267(13) . ?
O3 C7 1.255(13) . ?
O4 C9 1.246(13) . ?
O5 C12 1.223(15) . ?
O6 C14 1.255(14) . ?
O7 C17 1.224(14) . ?
O8 C19 1.245(14) . ?
O9 C22 1.260(13) . ?
O10 C24 1.236(13) . ?
O11 C27 1.235(13) . ?
O12 C29 1.260(15) . ?
O13 C32 1.273(17) . ?
O14 C34 1.261(17) . ?
O15 C37 1.285(18) . ?
O16 C39 1.250(17) . ?
O17 H17 1.0000 . ?
O18 H18 1.0000 . ?
O19 H19 1.0000 . ?
O20 H20 1.0000 . ?
O57 N54 1.314(11) . ?
O81 C82 1.237(16) . ?
O82 C84 1.275(18) . ?
O83 C87 1.272(18) . ?
O84 C89 1.259(18) . ?
O85 C92 1.251(14) . ?
O86 C94 1.205(16) . ?
O87 N84 1.337(10) . ?
F1 C1 1.308(12) . ?
F2 C1 1.331(12) . ?
F3 C1 1.330(12) . ?
C1 C2 1.497(14) . ?
C2 C3 1.392(13) . ?
C3 C4 1.360(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.556(13) . ?
C5 F5 1.306(11) . ?
C5 F6 1.316(11) . ?
C5 F4 1.370(11) . ?
C6 F7B 1.27(2) . ?
C6 F9B 1.29(2) . ?
C6 F8 1.29(3) . ?
C6 F7 1.30(2) . ?
C6 F9 1.38(3) . ?
C6 F8B 1.39(3) . ?
C6 C7 1.56(2) . ?
C7 C8 1.364(17) . ?
C8 C9 1.387(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.488(17) . ?
C10 F11 1.295(15) . ?
C10 F12 1.313(16) . ?
C10 F10 1.325(15) . ?
C11 F13 1.331(10) . ?
C11 F13B 1.343(10) . ?
C11 F15 1.361(10) . ?
C11 F14B 1.363(10) . ?
C11 F14 1.363(10) . ?
C11 F15B 1.377(10) . ?
C11 C12 1.48(2) . ?
C12 C13 1.368(19) . ?
C13 C14 1.370(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.53(2) . ?
C15 F18 1.306(19) . ?
C15 F16 1.317(18) . ?
C15 F17 1.33(2) . ?
C16 F19 1.183(17) . ?
C16 F20 1.25(2) . ?
C16 F21 1.31(2) . ?
C16 C17 1.55(2) . ?
C17 C18 1.365(18) . ?
C18 C19 1.375(18) . ?
C18 H18B 0.9500 . ?
C19 C20 1.513(19) . ?
C20 F24B 1.333(10) . ?
C20 F22 1.336(10) . ?
C20 F22B 1.336(10) . ?
C20 F24 1.337(10) . ?
C20 F23 1.352(10) . ?
C20 F23B 1.351(10) . ?
C21 F25 1.329(15) . ?
C21 F26 1.325(15) . ?
C21 F27 1.342(14) . ?
C21 C22 1.492(17) . ?
C22 C23 1.376(15) . ?
C23 C24 1.389(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.531(16) . ?
C25 F30 1.315(9) . ?
C25 F30B 1.332(9) . ?
C25 F28 1.340(9) . ?
C25 F29 1.344(9) . ?
C25 F28B 1.346(9) . ?
C25 F29B 1.366(9) . ?
C26 F32 1.322(15) . ?
C26 F33 1.323(15) . ?
C26 F31 1.336(17) . ?
C26 C27 1.519(19) . ?
C27 C28 1.389(18) . ?
C28 C29 1.389(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.513(14) . ?
C30 F35B 1.290(15) . ?
C30 F34B 1.295(15) . ?
C30 F34 1.320(14) . ?
C30 F35 1.318(15) . ?
C30 F36B 1.356(15) . ?
C30 F36 1.364(14) . ?
C31 F37 1.26(3) . ?
C31 F38 1.27(2) . ?
C31 F39 1.38(2) . ?
C31 C32 1.64(3) . ?
C32 C33 1.40(2) . ?
C33 C34 1.34(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.56(2) . ?
C35 F41 1.274(19) . ?
C35 F40 1.30(2) . ?
C35 F42 1.36(2) . ?
C36 F45 1.384(11) . ?
C36 F43 1.389(11) . ?
C36 F45B 1.410(12) . ?
C36 F43B 1.414(12) . ?
C36 F44 1.417(11) . ?
C36 F44B 1.431(12) . ?
C36 C37 1.495(16) . ?
C37 C38 1.35(2) . ?
C38 C39 1.38(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.56(3) . ?
C40 F48 1.13(2) . ?
C40 F46 1.318(19) . ?
C40 F47 1.43(2) . ?
Yb5 O53 2.232(13) . ?
Yb5 O56 2.239(17) . ?
Yb5 O51 2.272(9) . ?
Yb5 O55 2.265(13) . ?
Yb5 O54 2.297(12) . ?
Yb5 O52 2.317(14) . ?
Yb5 N53 2.455(10) . ?
Yb5 N52 2.48(2) . ?
Yb5B O52B 2.178(18) . ?
Yb5B O55B 2.22(2) . ?
Yb5B O56B 2.25(2) . ?
Yb5B O53B 2.28(2) . ?
Yb5B O51B 2.321(9) . ?
Yb5B O54B 2.36(3) . ?
Yb5B N52B 2.54(5) . ?
Yb5B N53 2.739(10) . ?
Yb5B C54B 3.14(3) . ?
O51 C52 1.251(15) . ?
F51 C51 1.333(15) . ?
F52 C51 1.337(16) . ?
F53 C51 1.329(15) . ?
C51 C52 1.495(16) . ?
C52 C53 1.377(16) . ?
C53 C54 1.369(16) . ?
C53 H53 0.9500 . ?
C54 O52 1.304(15) . ?
C54 C55 1.549(16) . ?
C55 F55 1.317(14) . ?
C55 F56 1.332(15) . ?
C55 F54 1.376(15) . ?
O51B C52B 1.245(16) . ?
F51B C51B 1.323(17) . ?
F52B C51B 1.326(17) . ?
F53B C51B 1.341(17) . ?
C51B C52B 1.497(17) . ?
C52B C53B 1.392(17) . ?
C53B C54B 1.324(18) . ?
C53B H53B 0.9500 . ?
C54B O52B 1.275(18) . ?
C54B C55B 1.563(17) . ?
C55B F56B 1.286(16) . ?
C55B F55B 1.308(16) . ?
C55B F54B 1.411(17) . ?
O53 C57 1.251(15) . ?
F57 C56 1.322(16) . ?
F58 C56 1.326(16) . ?
F59 C56 1.325(16) . ?
C56 C57 1.477(17) . ?
C57 C58 1.374(16) . ?
C58 C59 1.351(16) . ?
C58 H58 0.9500 . ?
C59 O54 1.276(15) . ?
C59 C60 1.549(16) . ?
C60 F61 1.292(15) . ?
C60 F62 1.300(15) . ?
C60 F60 1.374(15) . ?
O55 C62 1.252(16) . ?
F63 C61 1.302(17) . ?
F64 C61 1.336(16) . ?
F65 C61 1.340(16) . ?
C61 C62 1.482(17) . ?
C62 C63 1.392(16) . ?
C63 C64 1.356(16) . ?
C63 H63 0.9500 . ?
C64 O56 1.285(18) . ?
C64 C65 1.554(17) . ?
C65 F67 1.298(16) . ?
C65 F68 1.290(16) . ?
C65 F66 1.425(16) . ?
O53B C57B 1.250(18) . ?
F57B C56B 1.310(18) . ?
F58B C56B 1.322(17) . ?
F59B C56B 1.349(17) . ?
C56B C57B 1.487(18) . ?
C57B C58B 1.387(18) . ?
C58B C59B 1.358(18) . ?
C58B H58B 0.9500 . ?
C59B O54B 1.277(19) . ?
C59B C60B 1.557(18) . ?
C60B F61B 1.294(17) . ?
C60B F62B 1.334(17) . ?
C60B F60B 1.389(17) . ?
O55B C62B 1.250(18) . ?
F63B C61B 1.325(18) . ?
F64B C61B 1.333(18) . ?
F65B C61B 1.336(17) . ?
C61B C62B 1.489(18) . ?
C62B C63B 1.385(18) . ?
C63B C64B 1.351(17) . ?
C63B H63B 0.9500 . ?
C64B O56B 1.278(18) . ?
C64B C65B 1.551(17) . ?
C65B F67B 1.300(16) . ?
C65B F68B 1.305(16) . ?
C65B F66B 1.384(17) . ?
N51 C66 1.28(2) . ?
N51 C69 1.345(16) . ?
C66 C67 1.45(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.38(2) . ?
C67 H67 0.9500 . ?
C68 N52 1.38(2) . ?
C68 H68 0.9500 . ?
N52 C69 1.346(16) . ?
C69 C70 1.41(3) . ?
N51B C66B 1.28(2) . ?
N51B C69B 1.35(2) . ?
C66B C67B 1.45(3) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.38(3) . ?
C67B H67B 0.9500 . ?
C68B N52B 1.38(2) . ?
C68B H68B 0.9500 . ?
N52B C69B 1.347(19) . ?
C69B C70 1.69(5) . ?
C70 N53 1.324(14) . ?
C70 N54 1.371(13) . ?
C72 N53 1.327(17) . ?
C72 C73 1.371(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.352(16) . ?
C73 C75 1.531(17) . ?
C74 N54 1.373(14) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C81 F81 1.28(2) . ?
C81 F82 1.32(2) . ?
C81 F83 1.333(19) . ?
C81 C82 1.61(2) . ?
C82 C83 1.41(2) . ?
C83 C84 1.38(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.52(2) . ?
C85 F84 1.261(19) . ?
C85 F86 1.290(17) . ?
C85 F85 1.334(17) . ?
C86 F89 1.26(3) . ?
C86 F87 1.31(3) . ?
C86 F88 1.33(2) . ?
C86 C87 1.53(2) . ?
C87 C88 1.37(2) . ?
C88 C89 1.39(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.43(2) . ?
C91 F94 1.250(19) . ?
C91 F93 1.295(19) . ?
C91 F95 1.32(2) . ?
C91 C92 1.51(2) . ?
C92 C93 1.41(2) . ?
C93 C94 1.37(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.53(2) . ?
C95 F97 1.21(2) . ?
C95 F96 1.23(2) . ?
C95 F98 1.37(3) . ?
C96 N81 1.319(15) . ?
C96 C97 1.361(17) . ?
C96 H96 0.9500 . ?
C97 C98 1.364(18) . ?
C97 H97 0.9500 . ?
C98 N82 1.334(16) . ?
C98 H98 0.9500 . ?
C99 N81 1.331(14) . ?
C99 N82 1.320(14) . ?
C99 C100 1.467(17) . ?
C100 N83 1.353(15) . ?
C100 N84 1.368(14) . ?
C101 N83 1.352(15) . ?
C101 C102 1.371(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.353(15) . ?
C102 C104 1.488(16) . ?
C103 N84 1.357(14) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C90 F90 1.367(12) . ?
C90 F90B 1.370(12) . ?
C90 F92 1.376(12) . ?
C90 F91 1.381(11) . ?
C90 F92B 1.383(12) . ?
C90 F91B 1.383(12) . ?

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
O4 Yb1 O2 86.3(3) . . ?
O4 Yb1 O1 77.2(3) . . ?
O2 Yb1 O1 73.2(3) . . ?
O4 Yb1 O17 77.2(3) . . ?
O2 Yb1 O17 155.6(3) . . ?
O1 Yb1 O17 85.6(3) . . ?
O4 Yb1 O18 111.6(3) . . ?
O2 Yb1 O18 133.5(3) . . ?
O1 Yb1 O18 150.7(2) . . ?
O17 Yb1 O18 70.1(2) . . ?
O4 Yb1 O3 73.7(3) . . ?
O2 Yb1 O3 72.1(3) . . ?
O1 Yb1 O3 135.6(3) . . ?
O17 Yb1 O3 118.8(2) . . ?
O18 Yb1 O3 72.7(3) . . ?
O4 Yb1 O19 141.5(3) . . ?
O2 Yb1 O19 117.2(3) . . ?
O1 Yb1 O19 81.1(3) . . ?
O17 Yb1 O19 69.7(2) . . ?
O18 Yb1 O19 75.3(2) . . ?
O3 Yb1 O19 140.3(3) . . ?
O4 Yb1 O57 154.6(3) . . ?
O2 Yb1 O57 72.9(3) . . ?
O1 Yb1 O57 109.4(3) . . ?
O17 Yb1 O57 126.9(3) . . ?
O18 Yb1 O57 75.2(2) . . ?
O3 Yb1 O57 85.9(3) . . ?
O19 Yb1 O57 63.4(2) . . ?
O4 Yb1 Yb4 151.05(19) . . ?
O2 Yb1 Yb4 118.8(2) . . ?
O1 Yb1 Yb4 121.70(18) . . ?
O17 Yb1 Yb4 82.36(18) . . ?
O18 Yb1 Yb4 41.05(16) . . ?
O3 Yb1 Yb4 99.2(2) . . ?
O19 Yb1 Yb4 41.36(17) . . ?
O57 Yb1 Yb4 45.92(18) . . ?
O4 Yb1 Yb2 89.11(19) . . ?
O2 Yb1 Yb2 164.2(2) . . ?
O1 Yb1 Yb2 120.37(19) . . ?
O17 Yb1 Yb2 34.92(17) . . ?
O18 Yb1 Yb2 36.28(17) . . ?
O3 Yb1 Yb2 92.1(2) . . ?
O19 Yb1 Yb2 75.00(17) . . ?
O57 Yb1 Yb2 106.92(18) . . ?
Yb4 Yb1 Yb2 62.754(14) . . ?
O4 Yb1 Yb3 107.8(2) . . ?
O2 Yb1 Yb3 140.3(2) . . ?
O1 Yb1 Yb3 74.20(18) . . ?
O17 Yb1 Yb3 36.34(16) . . ?
O18 Yb1 Yb3 76.51(16) . . ?
O3 Yb1 Yb3 147.0(2) . . ?
O19 Yb1 Yb3 34.78(16) . . ?
O57 Yb1 Yb3 97.55(18) . . ?
Yb4 Yb1 Yb3 62.942(14) . . ?
Yb2 Yb1 Yb3 55.360(12) . . ?
O17 Yb2 O8 141.6(3) . . ?
O17 Yb2 O20 76.6(2) . . ?
O8 Yb2 O20 105.9(3) . . ?
O17 Yb2 O5 96.9(3) . . ?
O8 Yb2 O5 98.2(3) . . ?
O20 Yb2 O5 148.4(3) . . ?
O17 Yb2 O7 145.7(3) . . ?
O8 Yb2 O7 72.5(3) . . ?
O20 Yb2 O7 92.8(3) . . ?
O5 Yb2 O7 75.1(3) . . ?
O17 Yb2 O6 75.9(3) . . ?
O8 Yb2 O6 75.3(3) . . ?
O20 Yb2 O6 132.7(3) . . ?
O5 Yb2 O6 72.8(3) . . ?
O7 Yb2 O6 130.0(3) . . ?
O17 Yb2 O18 70.3(2) . . ?
O8 Yb2 O18 147.2(3) . . ?
O20 Yb2 O18 68.3(2) . . ?
O5 Yb2 O18 80.3(3) . . ?
O7 Yb2 O18 75.5(3) . . ?
O6 Yb2 O18 133.4(3) . . ?
O17 Yb2 O87 74.3(2) . . ?
O8 Yb2 O87 73.7(3) . . ?
O20 Yb2 O87 62.0(2) . . ?
O5 Yb2 O87 146.7(3) . . ?
O7 Yb2 O87 129.4(3) . . ?
O6 Yb2 O87 73.9(3) . . ?
O18 Yb2 O87 123.9(2) . . ?
O17 Yb2 Yb3 41.58(16) . . ?
O8 Yb2 Yb3 116.2(2) . . ?
O20 Yb2 Yb3 42.56(18) . . ?
O5 Yb2 Yb3 138.5(2) . . ?
O7 Yb2 Yb3 135.3(2) . . ?
O6 Yb2 Yb3 93.25(19) . . ?
O18 Yb2 Yb3 82.23(16) . . ?
O87 Yb2 Yb3 43.44(15) . . ?
O17 Yb2 Yb1 35.37(16) . . ?
O8 Yb2 Yb1 176.8(2) . . ?
O20 Yb2 Yb1 75.00(17) . . ?
O5 Yb2 Yb1 82.0(2) . . ?
O7 Yb2 Yb1 110.5(2) . . ?
O6 Yb2 Yb1 101.8(2) . . ?
O18 Yb2 Yb1 35.98(17) . . ?
O87 Yb2 Yb1 104.37(16) . . ?
Yb3 Yb2 Yb1 62.346(14) . . ?
O17 Yb2 Yb4 76.11(17) . . ?
O8 Yb2 Yb4 127.2(2) . . ?
O20 Yb2 Yb4 33.94(17) . . ?
O5 Yb2 Yb4 114.5(2) . . ?
O7 Yb2 Yb4 77.2(2) . . ?
O6 Yb2 Yb4 151.7(2) . . ?
O18 Yb2 Yb4 35.36(16) . . ?
O87 Yb2 Yb4 94.90(16) . . ?
Yb3 Yb2 Yb4 62.689(14) . . ?
Yb1 Yb2 Yb4 55.118(13) . . ?
O19 Yb3 O12 87.2(3) . . ?
O19 Yb3 O10 81.6(3) . . ?
O12 Yb3 O10 73.8(3) . . ?
O19 Yb3 O9 119.7(3) . . ?
O12 Yb3 O9 134.1(3) . . ?
O10 Yb3 O9 74.4(3) . . ?
O19 Yb3 O11 158.9(2) . . ?
O12 Yb3 O11 73.1(3) . . ?
O10 Yb3 O11 85.8(3) . . ?
O9 Yb3 O11 72.3(3) . . ?
O19 Yb3 O17 70.5(2) . . ?
O12 Yb3 O17 153.4(3) . . ?
O10 Yb3 O17 115.2(2) . . ?
O9 Yb3 O17 71.6(3) . . ?
O11 Yb3 O17 130.5(2) . . ?
O19 Yb3 O20 67.9(2) . . ?
O12 Yb3 O20 84.4(3) . . ?
O10 Yb3 O20 143.3(2) . . ?
O9 Yb3 O20 138.4(2) . . ?
O11 Yb3 O20 116.1(3) . . ?
O17 Yb3 O20 74.1(2) . . ?
O19 Yb3 O87 124.0(2) . . ?
O12 Yb3 O87 109.5(3) . . ?
O10 Yb3 O87 153.9(3) . . ?
O9 Yb3 O87 86.7(3) . . ?
O11 Yb3 O87 71.2(2) . . ?
O17 Yb3 O87 73.9(2) . . ?
O20 Yb3 O87 61.5(2) . . ?
O19 Yb3 Yb2 81.71(17) . . ?
O12 Yb3 Yb2 124.3(2) . . ?
O10 Yb3 Yb2 154.50(19) . . ?
O9 Yb3 Yb2 97.65(18) . . ?
O11 Yb3 Yb2 115.33(17) . . ?
O17 Yb3 Yb2 40.38(17) . . ?
O20 Yb3 Yb2 40.97(16) . . ?
O87 Yb3 Yb2 44.16(17) . . ?
O19 Yb3 Yb1 36.12(16) . . ?
O12 Yb3 Yb1 123.3(2) . . ?
O10 Yb3 Yb1 93.18(18) . . ?
O9 Yb3 Yb1 90.70(19) . . ?
O11 Yb3 Yb1 162.6(2) . . ?
O17 Yb3 Yb1 35.81(15) . . ?
O20 Yb3 Yb1 74.31(17) . . ?
O87 Yb3 Yb1 105.01(18) . . ?
Yb2 Yb3 Yb1 62.294(14) . . ?
O19 Yb3 Yb4 34.77(18) . . ?
O12 Yb3 Yb4 78.0(2) . . ?
O10 Yb3 Yb4 110.66(19) . . ?
O9 Yb3 Yb4 145.01(18) . . ?
O11 Yb3 Yb4 141.1(2) . . ?
O17 Yb3 Yb4 75.35(17) . . ?
O20 Yb3 Yb4 34.37(16) . . ?
O87 Yb3 Yb4 95.16(17) . . ?
Yb2 Yb3 Yb4 62.366(14) . . ?
Yb1 Yb3 Yb4 55.015(13) . . ?
O15 Yb4 O20 145.8(3) . . ?
O15 Yb4 O13 75.4(4) . . ?
O20 Yb4 O13 136.5(3) . . ?
O15 Yb4 O18 141.2(3) . . ?
O20 Yb4 O18 69.3(2) . . ?
O13 Yb4 O18 79.9(3) . . ?
O15 Yb4 O14 103.5(3) . . ?
O20 Yb4 O14 81.3(3) . . ?
O13 Yb4 O14 72.5(3) . . ?
O18 Yb4 O14 96.8(3) . . ?
O15 Yb4 O16 73.1(3) . . ?
O20 Yb4 O16 77.4(3) . . ?
O13 Yb4 O16 121.9(4) . . ?
O18 Yb4 O16 145.6(3) . . ?
O14 Yb4 O16 69.3(4) . . ?
O15 Yb4 O19 99.7(3) . . ?
O20 Yb4 O19 68.9(2) . . ?
O13 Yb4 O19 132.5(3) . . ?
O18 Yb4 O19 76.0(2) . . ?
O14 Yb4 O19 150.1(3) . . ?
O16 Yb4 O19 100.2(3) . . ?
O15 Yb4 O57 71.6(3) . . ?
O20 Yb4 O57 123.0(2) . . ?
O13 Yb4 O57 72.4(3) . . ?
O18 Yb4 O57 72.7(2) . . ?
O14 Yb4 O57 144.6(3) . . ?
O16 Yb4 O57 136.1(3) . . ?
O19 Yb4 O57 61.6(2) . . ?
O15 Yb4 Yb1 112.2(2) . . ?
O20 Yb4 Yb1 81.44(18) . . ?
O13 Yb4 Yb1 95.3(3) . . ?
O18 Yb4 Yb1 41.19(17) . . ?
O14 Yb4 Yb1 138.0(2) . . ?
O16 Yb4 Yb1 141.7(3) . . ?
O19 Yb4 Yb1 41.90(16) . . ?
O57 Yb4 Yb1 42.78(16) . . ?
O15 Yb4 Yb2 174.0(2) . . ?
O20 Yb4 Yb2 34.57(17) . . ?
O13 Yb4 Yb2 106.5(2) . . ?
O18 Yb4 Yb2 35.77(17) . . ?
O14 Yb4 Yb2 82.5(2) . . ?
O16 Yb4 Yb2 109.9(2) . . ?
O19 Yb4 Yb2 74.77(16) . . ?
O57 Yb4 Yb2 103.29(16) . . ?
Yb1 Yb4 Yb2 62.128(14) . . ?
O15 Yb4 Yb3 121.4(3) . . ?
O20 Yb4 Yb3 36.28(18) . . ?
O13 Yb4 Yb3 155.0(3) . . ?
O18 Yb4 Yb3 75.90(17) . . ?
O14 Yb4 Yb3 116.3(2) . . ?
O16 Yb4 Yb3 82.4(3) . . ?
O19 Yb4 Yb3 33.90(17) . . ?
O57 Yb4 Yb3 94.35(17) . . ?
Yb1 Yb4 Yb3 62.043(14) . . ?
Yb2 Yb4 Yb3 54.944(13) . . ?
O81 Yb6 O82 77.0(3) . . ?
O81 Yb6 O85 78.3(3) . . ?
O82 Yb6 O85 80.0(3) . . ?
O81 Yb6 O84 119.5(3) . . ?
O82 Yb6 O84 77.1(3) . . ?
O85 Yb6 O84 146.2(3) . . ?
O81 Yb6 O86 144.2(3) . . ?
O82 Yb6 O86 76.2(3) . . ?
O85 Yb6 O86 73.9(3) . . ?
O84 Yb6 O86 76.7(4) . . ?
O81 Yb6 O83 77.4(3) . . ?
O82 Yb6 O83 123.5(3) . . ?
O85 Yb6 O83 140.4(3) . . ?
O84 Yb6 O83 73.4(3) . . ?
O86 Yb6 O83 138.0(4) . . ?
O81 Yb6 N82 135.3(3) . . ?
O82 Yb6 N82 147.7(4) . . ?
O85 Yb6 N82 103.8(3) . . ?
O84 Yb6 N82 83.7(3) . . ?
O86 Yb6 N82 74.2(3) . . ?
O83 Yb6 N82 73.7(3) . . ?
O81 Yb6 N83 77.7(3) . . ?
O82 Yb6 N83 143.7(4) . . ?
O85 Yb6 N83 69.6(3) . . ?
O84 Yb6 N83 138.7(3) . . ?
O86 Yb6 N83 112.3(3) . . ?
O83 Yb6 N83 74.9(3) . . ?
N82 Yb6 N83 62.4(3) . . ?
O81 Yb6 C82 17.5(3) . . ?
O82 Yb6 C82 60.4(4) . . ?
O85 Yb6 C82 71.5(3) . . ?
O84 Yb6 C82 116.3(4) . . ?
O86 Yb6 C82 127.9(4) . . ?
O83 Yb6 C82 92.1(4) . . ?
N82 Yb6 C82 151.6(4) . . ?
N83 Yb6 C82 90.5(4) . . ?
C2 O1 Yb1 132.0(7) . . ?
C4 O2 Yb1 131.9(7) . . ?
C7 O3 Yb1 131.3(8) . . ?
C9 O4 Yb1 135.6(8) . . ?
C12 O5 Yb2 135.1(9) . . ?
C14 O6 Yb2 134.4(9) . . ?
C17 O7 Yb2 132.4(9) . . ?
C19 O8 Yb2 133.7(9) . . ?
C22 O9 Yb3 131.5(7) . . ?
C24 O10 Yb3 130.7(7) . . ?
C27 O11 Yb3 130.5(8) . . ?
C29 O12 Yb3 129.7(9) . . ?
C32 O13 Yb4 134.4(11) . . ?
C34 O14 Yb4 134.4(10) . . ?
C37 O15 Yb4 131.9(9) . . ?
C39 O16 Yb4 134.9(11) . . ?
Yb2 O17 Yb1 109.7(3) . . ?
Yb2 O17 Yb3 98.0(3) . . ?
Yb1 O17 Yb3 107.8(2) . . ?
Yb2 O17 H17 113.4 . . ?
Yb1 O17 H17 113.4 . . ?
Yb3 O17 H17 113.4 . . ?
Yb4 O18 Yb1 97.8(2) . . ?
Yb4 O18 Yb2 108.9(3) . . ?
Yb1 O18 Yb2 107.7(3) . . ?
Yb4 O18 H18 113.7 . . ?
Yb1 O18 H18 113.7 . . ?
Yb2 O18 H18 113.7 . . ?
Yb3 O19 Yb4 111.3(3) . . ?
Yb3 O19 Yb1 109.1(3) . . ?
Yb4 O19 Yb1 96.7(2) . . ?
Yb3 O19 H19 112.9 . . ?
Yb4 O19 H19 112.9 . . ?
Yb1 O19 H19 112.9 . . ?
Yb4 O20 Yb2 111.5(3) . . ?
Yb4 O20 Yb3 109.4(3) . . ?
Yb2 O20 Yb3 96.5(3) . . ?
Yb4 O20 H20 112.8 . . ?
Yb2 O20 H20 112.8 . . ?
Yb3 O20 H20 112.8 . . ?
N54 O57 Yb1 130.5(6) . . ?
N54 O57 Yb4 136.3(6) . . ?
Yb1 O57 Yb4 91.3(2) . . ?
C82 O81 Yb6 129.7(9) . . ?
C84 O82 Yb6 131.3(10) . . ?
C87 O83 Yb6 132.4(10) . . ?
C89 O84 Yb6 137.4(11) . . ?
C92 O85 Yb6 136.0(10) . . ?
C94 O86 Yb6 134.6(10) . . ?
N84 O87 Yb3 131.4(6) . . ?
N84 O87 Yb2 133.5(5) . . ?
Yb3 O87 Yb2 92.4(2) . . ?
F1 C1 F2 108.3(10) . . ?
F1 C1 F3 105.8(10) . . ?
F2 C1 F3 104.8(10) . . ?
F1 C1 C2 112.8(10) . . ?
F2 C1 C2 114.1(10) . . ?
F3 C1 C2 110.4(10) . . ?
O1 C2 C3 127.5(11) . . ?
O1 C2 C1 114.7(10) . . ?
C3 C2 C1 117.9(10) . . ?
C4 C3 C2 119.8(10) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
O2 C4 C3 128.6(10) . . ?
O2 C4 C5 109.2(10) . . ?
C3 C4 C5 122.2(10) . . ?
F5 C5 F6 109.7(10) . . ?
F5 C5 F4 105.9(9) . . ?
F6 C5 F4 106.9(9) . . ?
F5 C5 C4 111.6(9) . . ?
F6 C5 C4 111.8(9) . . ?
F4 C5 C4 110.6(9) . . ?
F7B C6 F9B 111(2) . . ?
F8 C6 F7 112(2) . . ?
F8 C6 F9 102.9(18) . . ?
F7 C6 F9 105.7(18) . . ?
F7B C6 F8B 103.0(19) . . ?
F9B C6 F8B 107.7(17) . . ?
F7B C6 C7 116.2(15) . . ?
F9B C6 C7 113.1(18) . . ?
F8 C6 C7 106.6(18) . . ?
F7 C6 C7 114.1(18) . . ?
F9 C6 C7 115.2(17) . . ?
F8B C6 C7 104.8(17) . . ?
O3 C7 C8 128.0(13) . . ?
O3 C7 C6 112.0(13) . . ?
C8 C7 C6 119.8(13) . . ?
C7 C8 C9 122.4(12) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
O4 C9 C8 125.0(12) . . ?
O4 C9 C10 114.5(12) . . ?
C8 C9 C10 120.4(12) . . ?
F11 C10 F12 107.4(11) . . ?
F11 C10 F10 105.4(12) . . ?
F12 C10 F10 106.0(14) . . ?
F11 C10 C9 114.9(14) . . ?
F12 C10 C9 111.8(11) . . ?
F10 C10 C9 110.8(11) . . ?
F13 C11 F15 106.0(11) . . ?
F13B C11 F14B 104.7(11) . . ?
F13 C11 F14 104.8(11) . . ?
F15 C11 F14 102.4(10) . . ?
F13B C11 F15B 103.2(11) . . ?
F14B C11 F15B 101.3(11) . . ?
F13 C11 C12 116.5(12) . . ?
F13B C11 C12 124.7(15) . . ?
F15 C11 C12 112.5(13) . . ?
F14B C11 C12 114.7(13) . . ?
F14 C11 C12 113.4(13) . . ?
F15B C11 C12 105.3(14) . . ?
O5 C12 C13 128.9(12) . . ?
O5 C12 C11 115.5(13) . . ?
C13 C12 C11 115.6(12) . . ?
C12 C13 C14 119.8(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O6 C14 C13 128.1(13) . . ?
O6 C14 C15 112.8(12) . . ?
C13 C14 C15 119.0(13) . . ?
F18 C15 F16 107.9(18) . . ?
F18 C15 F17 103.7(16) . . ?
F16 C15 F17 106.8(16) . . ?
F18 C15 C14 112.1(14) . . ?
F16 C15 C14 114.4(15) . . ?
F17 C15 C14 111.2(18) . . ?
F19 C16 F20 112(2) . . ?
F19 C16 F21 104.5(19) . . ?
F20 C16 F21 100.6(17) . . ?
F19 C16 C17 114.6(14) . . ?
F20 C16 C17 111.8(16) . . ?
F21 C16 C17 111.9(16) . . ?
O7 C17 C18 128.5(13) . . ?
O7 C17 C16 114.8(13) . . ?
C18 C17 C16 116.6(13) . . ?
C19 C18 C17 120.3(12) . . ?
C19 C18 H18B 119.8 . . ?
C17 C18 H18B 119.8 . . ?
O8 C19 C18 126.5(12) . . ?
O8 C19 C20 113.5(12) . . ?
C18 C19 C20 119.9(11) . . ?
F24B C20 F22B 107.2(10) . . ?
F22 C20 F24 107.0(10) . . ?
F22 C20 F23 105.4(9) . . ?
F24 C20 F23 105.4(10) . . ?
F24B C20 F23B 106.0(10) . . ?
F22B C20 F23B 105.4(10) . . ?
F24B C20 C19 112.3(13) . . ?
F22 C20 C19 117.0(13) . . ?
F22B C20 C19 117.2(13) . . ?
F24 C20 C19 115.5(12) . . ?
F23 C20 C19 105.5(13) . . ?
F23B C20 C19 107.9(13) . . ?
F25 C21 F26 107.1(12) . . ?
F25 C21 F27 103.1(11) . . ?
F26 C21 F27 106.0(12) . . ?
F25 C21 C22 111.9(12) . . ?
F26 C21 C22 115.9(11) . . ?
F27 C21 C22 111.9(11) . . ?
O9 C22 C23 128.3(12) . . ?
O9 C22 C21 113.9(11) . . ?
C23 C22 C21 117.8(12) . . ?
C22 C23 C24 119.8(11) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
O10 C24 C23 129.7(10) . . ?
O10 C24 C25 113.4(10) . . ?
C23 C24 C25 116.9(10) . . ?
F30 C25 F28 107.1(9) . . ?
F30 C25 F29 107.5(9) . . ?
F28 C25 F29 104.3(8) . . ?
F30B C25 F28B 105.7(9) . . ?
F30B C25 F29B 103.8(9) . . ?
F28B C25 F29B 102.8(8) . . ?
F30 C25 C24 119.0(11) . . ?
F30B C25 C24 120.6(12) . . ?
F28 C25 C24 110.3(11) . . ?
F29 C25 C24 107.7(10) . . ?
F28B C25 C24 113.5(10) . . ?
F29B C25 C24 108.5(11) . . ?
F32 C26 F33 106.9(13) . . ?
F32 C26 F31 107.0(13) . . ?
F33 C26 F31 106.7(13) . . ?
F32 C26 C27 114.0(13) . . ?
F33 C26 C27 111.5(12) . . ?
F31 C26 C27 110.5(13) . . ?
O11 C27 C28 127.3(13) . . ?
O11 C27 C26 112.8(12) . . ?
C28 C27 C26 119.8(12) . . ?
C27 C28 C29 120.0(12) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
O12 C29 C28 127.5(12) . . ?
O12 C29 C30 113.6(14) . . ?
C28 C29 C30 118.9(13) . . ?
F35B C30 F34B 110.2(12) . . ?
F34 C30 F35 106.6(11) . . ?
F35B C30 F36B 105.6(11) . . ?
F34B C30 F36B 106.1(12) . . ?
F34 C30 F36 103.5(11) . . ?
F35 C30 F36 104.2(12) . . ?
F35B C30 C29 115.2(16) . . ?
F34B C30 C29 113.1(14) . . ?
F34 C30 C29 117.0(15) . . ?
F35 C30 C29 116.5(14) . . ?
F36B C30 C29 105.8(13) . . ?
F36 C30 C29 107.6(13) . . ?
F37 C31 F38 118(3) . . ?
F37 C31 F39 116.2(19) . . ?
F38 C31 F39 104(2) . . ?
F37 C31 C32 106.3(19) . . ?
F38 C31 C32 108.7(18) . . ?
F39 C31 C32 103.5(19) . . ?
O13 C32 C33 125.7(15) . . ?
O13 C32 C31 110.2(17) . . ?
C33 C32 C31 124.0(16) . . ?
C34 C33 C32 120.8(16) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
O14 C34 C33 128.7(16) . . ?
O14 C34 C35 114.1(16) . . ?
C33 C34 C35 117.1(16) . . ?
F41 C35 F40 111.4(18) . . ?
F41 C35 F42 111(2) . . ?
F40 C35 F42 104.9(19) . . ?
F41 C35 C34 112.9(18) . . ?
F40 C35 C34 109.5(17) . . ?
F42 C35 C34 106.8(16) . . ?
F45 C36 F43 106.9(10) . . ?
F45B C36 F43B 103.6(12) . . ?
F45 C36 F44 104.3(10) . . ?
F43 C36 F44 104.8(10) . . ?
F45B C36 F44B 102.0(11) . . ?
F43B C36 F44B 101.5(11) . . ?
F45 C36 C37 116.9(14) . . ?
F43 C36 C37 111.3(13) . . ?
F45B C36 C37 125.9(18) . . ?
F43B C36 C37 125.9(16) . . ?
F44 C36 C37 111.8(14) . . ?
F44B C36 C37 89.5(17) . . ?
O15 C37 C38 130.1(15) . . ?
O15 C37 C36 109.5(14) . . ?
C38 C37 C36 120.2(15) . . ?
C37 C38 C39 120.0(15) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
O16 C39 C38 125.2(16) . . ?
O16 C39 C40 113.0(17) . . ?
C38 C39 C40 121.7(17) . . ?
F48 C40 F46 118(2) . . ?
F48 C40 F47 109(2) . . ?
F46 C40 F47 98.0(18) . . ?
F48 C40 C39 119.3(19) . . ?
F46 C40 C39 109.3(18) . . ?
F47 C40 C39 98.7(18) . . ?
O53 Yb5 O56 72.4(6) . . ?
O53 Yb5 O51 140.7(4) . . ?
O56 Yb5 O51 146.9(5) . . ?
O53 Yb5 O55 117.3(5) . . ?
O56 Yb5 O55 75.1(6) . . ?
O51 Yb5 O55 85.9(5) . . ?
O53 Yb5 O54 74.5(5) . . ?
O56 Yb5 O54 120.2(8) . . ?
O51 Yb5 O54 80.7(4) . . ?
O55 Yb5 O54 78.0(4) . . ?
O53 Yb5 O52 74.5(5) . . ?
O56 Yb5 O52 134.9(6) . . ?
O51 Yb5 O52 70.8(4) . . ?
O55 Yb5 O52 148.9(5) . . ?
O54 Yb5 O52 78.0(5) . . ?
O53 Yb5 N53 139.0(5) . . ?
O56 Yb5 N53 79.0(7) . . ?
O51 Yb5 N53 71.5(3) . . ?
O55 Yb5 N53 81.6(4) . . ?
O54 Yb5 N53 146.5(4) . . ?
O52 Yb5 N53 108.9(4) . . ?
O53 Yb5 N52 81.6(9) . . ?
O56 Yb5 N52 71.8(13) . . ?
O51 Yb5 N52 105.5(12) . . ?
O55 Yb5 N52 134.0(8) . . ?
O54 Yb5 N52 147.1(7) . . ?
O52 Yb5 N52 73.9(10) . . ?
N53 Yb5 N52 61.6(7) . . ?
O52B Yb5B O55B 144.0(11) . . ?
O52B Yb5B O56B 80.7(10) . . ?
O55B Yb5B O56B 75.8(7) . . ?
O52B Yb5B O53B 83.4(9) . . ?
O55B Yb5B O53B 115.6(11) . . ?
O56B Yb5B O53B 75.2(11) . . ?
O52B Yb5B O51B 78.2(7) . . ?
O55B Yb5B O51B 72.3(9) . . ?
O56B Yb5B O51B 83.3(9) . . ?
O53B Yb5B O51B 153.7(7) . . ?
O52B Yb5B O54B 141.5(14) . . ?
O55B Yb5B O54B 74.5(15) . . ?
O56B Yb5B O54B 120.1(17) . . ?
O53B Yb5B O54B 72.9(9) . . ?
O51B Yb5B O54B 132.3(8) . . ?
O52B Yb5B N52B 75(2) . . ?
O55B Yb5B N52B 134.4(18) . . ?
O56B Yb5B N52B 149.2(15) . . ?
O53B Yb5B N52B 83.7(18) . . ?
O51B Yb5B N52B 109(2) . . ?
O54B Yb5B N52B 73(3) . . ?
O52B Yb5B N53 110.7(8) . . ?
O55B Yb5B N53 75.5(6) . . ?
O56B Yb5B N53 142.7(8) . . ?
O53B Yb5B N53 139.6(8) . . ?
O51B Yb5B N53 65.7(3) . . ?
O54B Yb5B N53 73.5(10) . . ?
N52B Yb5B N53 65.4(12) . . ?
O52B Yb5B C54B 18.3(7) . . ?
O55B Yb5B C54B 126.1(10) . . ?
O56B Yb5B C54B 73.0(11) . . ?
O53B Yb5B C54B 97.3(8) . . ?
O51B Yb5B C54B 61.4(5) . . ?
O54B Yb5B C54B 159.2(16) . . ?
N52B Yb5B C54B 88(3) . . ?
N53 Yb5B C54B 106.5(7) . . ?
C52 O51 Yb5 140.8(10) . . ?
F52 C51 F53 103.7(15) . . ?
F52 C51 F51 107.9(16) . . ?
F53 C51 F51 105.1(15) . . ?
F52 C51 C52 113.0(16) . . ?
F53 C51 C52 117.5(15) . . ?
F51 C51 C52 109.0(15) . . ?
O51 C52 C53 124.7(15) . . ?
O51 C52 C51 114.2(14) . . ?
C53 C52 C51 121.1(15) . . ?
C52 C53 C54 121.1(16) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.4 . . ?
O52 C54 C53 126.0(15) . . ?
O52 C54 C55 118.8(14) . . ?
C53 C54 C55 115.0(14) . . ?
F55 C55 F56 108.7(15) . . ?
F55 C55 F54 105.2(15) . . ?
F56 C55 F54 99.2(16) . . ?
F55 C55 C54 117.5(15) . . ?
F56 C55 C54 110.4(14) . . ?
F54 C55 C54 114.2(15) . . ?
C54 O52 Yb5 135.8(11) . . ?
C52B O51B Yb5B 126.2(12) . . ?
F52B C51B F51B 108(2) . . ?
F52B C51B F53B 107(2) . . ?
F51B C51B F53B 106(2) . . ?
F52B C51B C52B 116.2(19) . . ?
F51B C51B C52B 109(2) . . ?
F53B C51B C52B 110.0(19) . . ?
O51B C52B C53B 129(2) . . ?
O51B C52B C51B 118.9(16) . . ?
C53B C52B C51B 112.1(17) . . ?
C54B C53B C52B 120(2) . . ?
C54B C53B H53B 120.1 . . ?
C52B C53B H53B 120.2 . . ?
O52B C54B C53B 130(2) . . ?
O52B C54B C55B 97.6(15) . . ?
C53B C54B C55B 128(2) . . ?
O52B C54B Yb5B 32.4(13) . . ?
C53B C54B Yb5B 98.3(18) . . ?
C55B C54B Yb5B 123.7(15) . . ?
F56B C55B F55B 118(2) . . ?
F56B C55B F54B 110(2) . . ?
F55B C55B F54B 101(2) . . ?
F56B C55B C54B 114.7(19) . . ?
F55B C55B C54B 108.8(19) . . ?
F54B C55B C54B 102.8(16) . . ?
C54B O52B Yb5B 129.4(19) . . ?
C57 O53 Yb5 134.0(12) . . ?
F58 C56 F59 99.4(15) . . ?
F58 C56 F57 110.9(18) . . ?
F59 C56 F57 104.1(17) . . ?
F58 C56 C57 115.6(17) . . ?
F59 C56 C57 114.9(16) . . ?
F57 C56 C57 110.9(16) . . ?
O53 C57 C58 127.3(14) . . ?
O53 C57 C56 114.8(14) . . ?
C58 C57 C56 117.9(14) . . ?
C59 C58 C57 120.4(14) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
O54 C59 C58 129.3(14) . . ?
O54 C59 C60 109.6(13) . . ?
C58 C59 C60 120.6(14) . . ?
F61 C60 F62 111.6(18) . . ?
F61 C60 F60 102.7(15) . . ?
F62 C60 F60 105.0(16) . . ?
F61 C60 C59 114.3(15) . . ?
F62 C60 C59 113.4(16) . . ?
F60 C60 C59 108.7(14) . . ?
C59 O54 Yb5 130.2(11) . . ?
C62 O55 Yb5 131.9(12) . . ?
F63 C61 F64 106.9(17) . . ?
F63 C61 F65 103.1(17) . . ?
F64 C61 F65 102.2(16) . . ?
F63 C61 C62 112.9(17) . . ?
F64 C61 C62 115.6(16) . . ?
F65 C61 C62 114.9(17) . . ?
O55 C62 C63 126.3(16) . . ?
O55 C62 C61 113.6(15) . . ?
C63 C62 C61 119.4(15) . . ?
C64 C63 C62 121.3(16) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
O56 C64 C63 128.0(16) . . ?
O56 C64 C65 110.1(14) . . ?
C63 C64 C65 120.9(15) . . ?
F67 C65 F68 113(2) . . ?
F67 C65 F66 96.3(16) . . ?
F68 C65 F66 109.0(17) . . ?
F67 C65 C64 114.8(17) . . ?
F68 C65 C64 111.5(16) . . ?
F66 C65 C64 110.9(16) . . ?
C64 O56 Yb5 129.6(16) . . ?
C57B O53B Yb5B 134.9(17) . . ?
F58B C56B F57B 106(2) . . ?
F58B C56B F59B 104(2) . . ?
F57B C56B F59B 103(2) . . ?
F58B C56B C57B 118(2) . . ?
F57B C56B C57B 109(2) . . ?
F59B C56B C57B 114(2) . . ?
O53B C57B C58B 126(2) . . ?
O53B C57B C56B 112.3(19) . . ?
C58B C57B C56B 117.0(18) . . ?
C59B C58B C57B 121(2) . . ?
C59B C58B H58B 119.3 . . ?
C57B C58B H58B 119.3 . . ?
O54B C59B C58B 125(2) . . ?
O54B C59B C60B 114(2) . . ?
C58B C59B C60B 118.1(19) . . ?
F61B C60B F62B 106(2) . . ?
F61B C60B F60B 103(2) . . ?
F62B C60B F60B 108(2) . . ?
F61B C60B C59B 120(2) . . ?
F62B C60B C59B 113(2) . . ?
F60B C60B C59B 106.1(19) . . ?
C59B O54B Yb5B 133(2) . . ?
C62B O55B Yb5B 134.9(16) . . ?
F64B C61B F63B 108(2) . . ?
F64B C61B F65B 104(2) . . ?
F63B C61B F65B 105(2) . . ?
F64B C61B C62B 116(2) . . ?
F63B C61B C62B 110.6(19) . . ?
F65B C61B C62B 112(2) . . ?
O55B C62B C63B 127(2) . . ?
O55B C62B C61B 115.0(18) . . ?
C63B C62B C61B 117.7(18) . . ?
C64B C63B C62B 121.4(19) . . ?
C64B C63B H63B 119.3 . . ?
C62B C63B H63B 119.3 . . ?
O56B C64B C63B 128.2(19) . . ?
O56B C64B C65B 111.8(16) . . ?
C63B C64B C65B 120.0(17) . . ?
F67B C65B F68B 108(2) . . ?
F67B C65B F66B 102.1(19) . . ?
F68B C65B F66B 107(2) . . ?
F67B C65B C64B 117.2(18) . . ?
F68B C65B C64B 114(2) . . ?
F66B C65B C64B 107.5(19) . . ?
C64B O56B Yb5B 132.3(16) . . ?
C66 N51 C69 118.1(15) . . ?
N51 C66 C67 123(2) . . ?
N51 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C68 C67 C66 114.6(17) . . ?
C68 C67 H67 122.7 . . ?
C66 C67 H67 122.7 . . ?
N52 C68 C67 121.5(16) . . ?
N52 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C69 N52 C68 117.5(15) . . ?
C69 N52 Yb5 122.2(14) . . ?
C68 N52 Yb5 118.8(16) . . ?
N51 C69 N52 124.2(15) . . ?
N51 C69 C70 122.1(18) . . ?
N52 C69 C70 113.6(18) . . ?
C66B N51B C69B 117(2) . . ?
N51B C66B C67B 123(4) . . ?
N51B C66B H66B 118.4 . . ?
C67B C66B H66B 118.4 . . ?
C68B C67B C66B 115(2) . . ?
C68B C67B H67B 122.5 . . ?
C66B C67B H67B 122.5 . . ?
N52B C68B C67B 120(2) . . ?
N52B C68B H68B 119.8 . . ?
C67B C68B H68B 119.8 . . ?
C69B N52B C68B 117(2) . . ?
C69B N52B Yb5B 127(3) . . ?
C68B N52B Yb5B 114(3) . . ?
N51B C69B N52B 124(2) . . ?
N51B C69B C70 123(3) . . ?
N52B C69B C70 110(3) . . ?
N53 C70 N54 120.5(11) . . ?
N53 C70 C69 115.0(13) . . ?
N54 C70 C69 124.5(13) . . ?
N53 C70 C69B 121.8(18) . . ?
N54 C70 C69B 116.1(18) . . ?
N53 C72 C73 122.7(12) . . ?
N53 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C74 C73 C72 117.3(12) . . ?
C74 C73 C75 120.4(12) . . ?
C72 C73 C75 122.2(12) . . ?
C73 C74 N54 120.6(11) . . ?
C73 C74 H74 119.7 . . ?
N54 C74 H74 119.7 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
F81 C81 F82 111.0(18) . . ?
F81 C81 F83 108.9(17) . . ?
F82 C81 F83 108.6(15) . . ?
F81 C81 C82 110.8(14) . . ?
F82 C81 C82 107.5(16) . . ?
F83 C81 C82 110.1(17) . . ?
O81 C82 C83 131.6(16) . . ?
O81 C82 C81 110.0(14) . . ?
C83 C82 C81 118.4(16) . . ?
O81 C82 Yb6 32.8(7) . . ?
C83 C82 Yb6 99.2(11) . . ?
C81 C82 Yb6 141.5(11) . . ?
C82 C83 C84 119.2(16) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
O82 C84 C83 127.0(15) . . ?
O82 C84 C85 113.8(16) . . ?
C83 C84 C85 119.1(17) . . ?
F84 C85 F86 110.0(19) . . ?
F84 C85 F85 104.2(15) . . ?
F86 C85 F85 105.5(13) . . ?
F84 C85 C84 113.4(13) . . ?
F86 C85 C84 110.8(14) . . ?
F85 C85 C84 112.5(17) . . ?
F89 C86 F87 107(2) . . ?
F89 C86 F88 105(2) . . ?
F87 C86 F88 107(2) . . ?
F89 C86 C87 112(2) . . ?
F87 C86 C87 110.4(19) . . ?
F88 C86 C87 115.4(19) . . ?
O83 C87 C88 131.0(16) . . ?
O83 C87 C86 113.5(16) . . ?
C88 C87 C86 115.3(17) . . ?
C87 C88 C89 118.4(17) . . ?
C87 C88 H88 120.8 . . ?
C89 C88 H88 120.8 . . ?
O84 C89 C88 125.6(17) . . ?
O84 C89 C90 118.2(16) . . ?
C88 C89 C90 116.2(16) . . ?
F94 C91 F93 107(2) . . ?
F94 C91 F95 110.3(16) . . ?
F93 C91 F95 99.3(17) . . ?
F94 C91 C92 117.4(18) . . ?
F93 C91 C92 112.3(12) . . ?
F95 C91 C92 109.0(17) . . ?
O85 C92 C93 123.7(14) . . ?
O85 C92 C91 116.0(14) . . ?
C93 C92 C91 120.2(15) . . ?
C94 C93 C92 122.2(15) . . ?
C94 C93 H93 118.9 . . ?
C92 C93 H93 118.9 . . ?
O86 C94 C93 127.2(16) . . ?
O86 C94 C95 111.4(18) . . ?
C93 C94 C95 121.1(18) . . ?
F97 C95 F96 120(3) . . ?
F97 C95 F98 100(2) . . ?
F96 C95 F98 97.4(18) . . ?
F97 C95 C94 113.4(17) . . ?
F96 C95 C94 115.1(18) . . ?
F98 C95 C94 107(2) . . ?
N81 C96 C97 123.2(13) . . ?
N81 C96 H96 118.4 . . ?
C97 C96 H96 118.4 . . ?
C98 C97 C96 114.8(14) . . ?
C98 C97 H97 122.6 . . ?
C96 C97 H97 122.6 . . ?
N82 C98 C97 124.2(13) . . ?
N82 C98 H98 117.9 . . ?
C97 C98 H98 117.9 . . ?
N81 C99 N82 124.5(12) . . ?
N81 C99 C100 121.1(11) . . ?
N82 C99 C100 114.4(11) . . ?
N83 C100 N84 117.4(12) . . ?
N83 C100 C99 115.5(11) . . ?
N84 C100 C99 127.0(12) . . ?
N83 C101 C102 124.2(11) . . ?
N83 C101 H101 117.9 . . ?
C102 C101 H101 117.9 . . ?
C103 C102 C101 115.0(11) . . ?
C103 C102 C104 122.2(11) . . ?
C101 C102 C104 122.8(11) . . ?
C102 C103 N84 121.9(11) . . ?
C102 C103 H103 119.1 . . ?
N84 C103 H103 119.1 . . ?
C102 C104 H10A 109.5 . . ?
C102 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C102 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C70 N53 C72 119.8(11) . . ?
C70 N53 Yb5 124.6(8) . . ?
C72 N53 Yb5 115.6(8) . . ?
C70 N53 Yb5B 114.8(8) . . ?
C72 N53 Yb5B 124.0(8) . . ?
O57 N54 C70 122.7(9) . . ?
O57 N54 C74 118.2(8) . . ?
C70 N54 C74 119.0(10) . . ?
C96 N81 C99 117.4(11) . . ?
C99 N82 C98 115.9(12) . . ?
C99 N82 Yb6 123.1(9) . . ?
C98 N82 Yb6 119.1(9) . . ?
C100 N83 C101 119.6(11) . . ?
C100 N83 Yb6 121.0(9) . . ?
C101 N83 Yb6 119.3(8) . . ?
O87 N84 C103 119.7(9) . . ?
O87 N84 C100 118.6(10) . . ?
C103 N84 C100 121.7(10) . . ?
F90 C90 F92 104.3(12) . . ?
F90 C90 F91 104.1(12) . . ?
F92 C90 F91 102.6(12) . . ?
F90B C90 F92B 103.6(13) . . ?
F90B C90 F91B 103.3(13) . . ?
F92B C90 F91B 102.5(12) . . ?
F90 C90 C89 119.4(16) . . ?
F90B C90 C89 120.8(17) . . ?
F92 C90 C89 115.4(16) . . ?
F91 C90 C89 109.3(16) . . ?
F92B C90 C89 119.2(17) . . ?
F91B C90 C89 105.0(17) . . ?

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 -20.1(18) . . . . ?
Yb1 O1 C2 C1 161.5(7) . . . . ?
F1 C1 C2 O1 -52.6(14) . . . . ?
F2 C1 C2 O1 -176.8(10) . . . . ?
F3 C1 C2 O1 65.5(13) . . . . ?
F1 C1 C2 C3 128.7(11) . . . . ?
F2 C1 C2 C3 4.6(16) . . . . ?
F3 C1 C2 C3 -113.1(12) . . . . ?
O1 C2 C3 C4 -4.5(19) . . . . ?
C1 C2 C3 C4 173.9(10) . . . . ?
Yb1 O2 C4 C3 14.2(18) . . . . ?
Yb1 O2 C4 C5 -166.3(7) . . . . ?
C2 C3 C4 O2 7.5(19) . . . . ?
C2 C3 C4 C5 -172.0(10) . . . . ?
O2 C4 C5 F5 64.4(12) . . . . ?
C3 C4 C5 F5 -116.0(12) . . . . ?
O2 C4 C5 F6 -58.9(13) . . . . ?
C3 C4 C5 F6 120.6(12) . . . . ?
O2 C4 C5 F4 -178.0(9) . . . . ?
C3 C4 C5 F4 1.6(15) . . . . ?
Yb1 O3 C7 C8 -11.4(19) . . . . ?
Yb1 O3 C7 C6 165.0(10) . . . . ?
F7B C6 C7 O3 -45(3) . . . . ?
F9B C6 C7 O3 -174.8(17) . . . . ?
F8 C6 C7 O3 -86(2) . . . . ?
F7 C6 C7 O3 150.1(19) . . . . ?
F9 C6 C7 O3 27(2) . . . . ?
F8B C6 C7 O3 68.1(17) . . . . ?
F7B C6 C7 C8 132(2) . . . . ?
F9B C6 C7 C8 2(2) . . . . ?
F8 C6 C7 C8 90.7(19) . . . . ?
F7 C6 C7 C8 -33(3) . . . . ?
F9 C6 C7 C8 -155.8(18) . . . . ?
F8B C6 C7 C8 -115.1(17) . . . . ?
O3 C7 C8 C9 -5(2) . . . . ?
C6 C7 C8 C9 179.1(13) . . . . ?
Yb1 O4 C9 C8 16.6(19) . . . . ?
Yb1 O4 C9 C10 -165.6(8) . . . . ?
C7 C8 C9 O4 3(2) . . . . ?
C7 C8 C9 C10 -174.8(12) . . . . ?
O4 C9 C10 F11 -177.5(11) . . . . ?
C8 C9 C10 F11 0.4(19) . . . . ?
O4 C9 C10 F12 -54.9(16) . . . . ?
C8 C9 C10 F12 123.1(14) . . . . ?
O4 C9 C10 F10 63.2(16) . . . . ?
C8 C9 C10 F10 -118.9(14) . . . . ?
Yb2 O5 C12 C13 9(2) . . . . ?
Yb2 O5 C12 C11 -170.1(7) . . . . ?
F13 C11 C12 O5 -85.5(15) . . . . ?
F13B C11 C12 O5 118.2(17) . . . . ?
F15 C11 C12 O5 37.1(16) . . . . ?
F14B C11 C12 O5 -12.9(19) . . . . ?
F14 C11 C12 O5 152.7(12) . . . . ?
F15B C11 C12 O5 -123.3(15) . . . . ?
F13 C11 C12 C13 95.4(16) . . . . ?
F13B C11 C12 C13 -61(2) . . . . ?
F15 C11 C12 C13 -141.9(14) . . . . ?
F14B C11 C12 C13 168.0(16) . . . . ?
F14 C11 C12 C13 -26.3(17) . . . . ?
F15B C11 C12 C13 57.6(17) . . . . ?
O5 C12 C13 C14 1(3) . . . . ?
C11 C12 C13 C14 179.6(13) . . . . ?
Yb2 O6 C14 C13 -5(2) . . . . ?
Yb2 O6 C14 C15 174.8(12) . . . . ?
C12 C13 C14 O6 -3(3) . . . . ?
C12 C13 C14 C15 177.9(17) . . . . ?
O6 C14 C15 F18 50(2) . . . . ?
C13 C14 C15 F18 -130.6(17) . . . . ?
O6 C14 C15 F16 173.3(17) . . . . ?
C13 C14 C15 F16 -7(3) . . . . ?
O6 C14 C15 F17 -65.6(18) . . . . ?
C13 C14 C15 F17 113.8(16) . . . . ?
Yb2 O7 C17 C18 -19(3) . . . . ?
Yb2 O7 C17 C16 156.7(11) . . . . ?
F19 C16 C17 O7 25(3) . . . . ?
F20 C16 C17 O7 -105(2) . . . . ?
F21 C16 C17 O7 143.6(19) . . . . ?
F19 C16 C17 C18 -158.9(19) . . . . ?
F20 C16 C17 C18 72(2) . . . . ?
F21 C16 C17 C18 -40(3) . . . . ?
O7 C17 C18 C19 -2(3) . . . . ?
C16 C17 C18 C19 -177.5(15) . . . . ?
Yb2 O8 C19 C18 17(2) . . . . ?
Yb2 O8 C19 C20 -167.6(8) . . . . ?
C17 C18 C19 O8 3(3) . . . . ?
C17 C18 C19 C20 -171.8(13) . . . . ?
O8 C19 C20 F24B 137.7(14) . . . . ?
C18 C19 C20 F24B -47.0(18) . . . . ?
O8 C19 C20 F22 -166.3(13) . . . . ?
C18 C19 C20 F22 9.0(19) . . . . ?
O8 C19 C20 F22B 12.9(18) . . . . ?
C18 C19 C20 F22B -171.8(15) . . . . ?
O8 C19 C20 F24 -39.0(17) . . . . ?
C18 C19 C20 F24 136.3(15) . . . . ?
O8 C19 C20 F23 76.9(15) . . . . ?
C18 C19 C20 F23 -107.8(16) . . . . ?
O8 C19 C20 F23B -105.8(15) . . . . ?
C18 C19 C20 F23B 69.5(17) . . . . ?
Yb3 O9 C22 C23 12.3(19) . . . . ?
Yb3 O9 C22 C21 -166.4(8) . . . . ?
F25 C21 C22 O9 -58.3(15) . . . . ?
F26 C21 C22 O9 178.5(11) . . . . ?
F27 C21 C22 O9 56.9(15) . . . . ?
F25 C21 C22 C23 122.8(13) . . . . ?
F26 C21 C22 C23 -0.3(18) . . . . ?
F27 C21 C22 C23 -122.0(13) . . . . ?
O9 C22 C23 C24 6(2) . . . . ?
C21 C22 C23 C24 -175.0(12) . . . . ?
Yb3 O10 C24 C23 -18.8(19) . . . . ?
Yb3 O10 C24 C25 161.3(6) . . . . ?
C22 C23 C24 O10 -3(2) . . . . ?
C22 C23 C24 C25 177.0(10) . . . . ?
O10 C24 C25 F30 22.3(15) . . . . ?
C23 C24 C25 F30 -157.6(12) . . . . ?
O10 C24 C25 F30B 174.2(12) . . . . ?
C23 C24 C25 F30B -5.7(16) . . . . ?
O10 C24 C25 F28 146.6(11) . . . . ?
C23 C24 C25 F28 -33.3(14) . . . . ?
O10 C24 C25 F29 -100.2(12) . . . . ?
C23 C24 C25 F29 79.9(13) . . . . ?
O10 C24 C25 F28B -58.8(14) . . . . ?
C23 C24 C25 F28B 121.3(13) . . . . ?
O10 C24 C25 F29B 54.8(13) . . . . ?
C23 C24 C25 F29B -125.1(13) . . . . ?
Yb3 O11 C27 C28 -23(2) . . . . ?
Yb3 O11 C27 C26 160.5(9) . . . . ?
F32 C26 C27 O11 177.6(13) . . . . ?
F33 C26 C27 O11 56.5(17) . . . . ?
F31 C26 C27 O11 -61.9(16) . . . . ?
F32 C26 C27 C28 1(2) . . . . ?
F33 C26 C27 C28 -120.4(14) . . . . ?
F31 C26 C27 C28 121.1(14) . . . . ?
O11 C27 C28 C29 -4(2) . . . . ?
C26 C27 C28 C29 172.7(13) . . . . ?
Yb3 O12 C29 C28 27(2) . . . . ?
Yb3 O12 C29 C30 -154.2(9) . . . . ?
C27 C28 C29 O12 2(2) . . . . ?
C27 C28 C29 C30 -176.9(12) . . . . ?
O12 C29 C30 F35B 145.8(15) . . . . ?
C28 C29 C30 F35B -35(2) . . . . ?
O12 C29 C30 F34B 18(2) . . . . ?
C28 C29 C30 F34B -163.5(17) . . . . ?
O12 C29 C30 F34 -168.3(14) . . . . ?
C28 C29 C30 F34 10(2) . . . . ?
O12 C29 C30 F35 -41(2) . . . . ?
C28 C29 C30 F35 138.1(17) . . . . ?
O12 C29 C30 F36B -98.0(16) . . . . ?
C28 C29 C30 F36B 80.8(18) . . . . ?
O12 C29 C30 F36 75.7(16) . . . . ?
C28 C29 C30 F36 -105.5(16) . . . . ?
Yb4 O13 C32 C33 19(3) . . . . ?
Yb4 O13 C32 C31 -161.5(12) . . . . ?
F37 C31 C32 O13 -69(2) . . . . ?
F38 C31 C32 O13 58(3) . . . . ?
F39 C31 C32 O13 167.6(17) . . . . ?
F37 C31 C32 C33 110(2) . . . . ?
F38 C31 C32 C33 -123(2) . . . . ?
F39 C31 C32 C33 -13(3) . . . . ?
O13 C32 C33 C34 0(3) . . . . ?
C31 C32 C33 C34 -179.3(19) . . . . ?
Yb4 O14 C34 C33 -5(3) . . . . ?
Yb4 O14 C34 C35 170.3(12) . . . . ?
C32 C33 C34 O14 -7(3) . . . . ?
C32 C33 C34 C35 178.0(18) . . . . ?
O14 C34 C35 F41 178.8(18) . . . . ?
C33 C34 C35 F41 -5(3) . . . . ?
O14 C34 C35 F40 -57(2) . . . . ?
C33 C34 C35 F40 119(2) . . . . ?
O14 C34 C35 F42 57(2) . . . . ?
C33 C34 C35 F42 -127.7(19) . . . . ?
Yb4 O15 C37 C38 -17(3) . . . . ?
Yb4 O15 C37 C36 157.0(9) . . . . ?
F45 C36 C37 O15 46.2(18) . . . . ?
F43 C36 C37 O15 169.3(12) . . . . ?
F45B C36 C37 O15 -162.3(18) . . . . ?
F43B C36 C37 O15 -11(3) . . . . ?
F44 C36 C37 O15 -73.9(16) . . . . ?
F44B C36 C37 O15 93.2(17) . . . . ?
F45 C36 C37 C38 -138.7(16) . . . . ?
F43 C36 C37 C38 -16(2) . . . . ?
F45B C36 C37 C38 13(3) . . . . ?
F43B C36 C37 C38 164(2) . . . . ?
F44 C36 C37 C38 101.2(17) . . . . ?
F44B C36 C37 C38 -92(2) . . . . ?
O15 C37 C38 C39 -1(3) . . . . ?
C36 C37 C38 C39 -174.8(14) . . . . ?
Yb4 O16 C39 C38 16(3) . . . . ?
Yb4 O16 C39 C40 -162.9(12) . . . . ?
C37 C38 C39 O16 2(3) . . . . ?
C37 C38 C39 C40 -179.3(17) . . . . ?
O16 C39 C40 F48 -5(3) . . . . ?
C38 C39 C40 F48 176(2) . . . . ?
O16 C39 C40 F46 -145.3(17) . . . . ?
C38 C39 C40 F46 36(3) . . . . ?
O16 C39 C40 F47 113.0(18) . . . . ?
C38 C39 C40 F47 -66(2) . . . . ?
Yb5 O51 C52 C53 1(5) . . . . ?
Yb5 O51 C52 C51 -177.4(10) . . . . ?
F52 C51 C52 O51 54(3) . . . . ?
F53 C51 C52 O51 175(2) . . . . ?
F51 C51 C52 O51 -65(3) . . . . ?
F52 C51 C52 C53 -125(3) . . . . ?
F53 C51 C52 C53 -4(4) . . . . ?
F51 C51 C52 C53 116(3) . . . . ?
O51 C52 C53 C54 6(6) . . . . ?
C51 C52 C53 C54 -175(3) . . . . ?
C52 C53 C54 O52 -4(6) . . . . ?
C52 C53 C54 C55 171(3) . . . . ?
O52 C54 C55 F55 -49(3) . . . . ?
C53 C54 C55 F55 136(3) . . . . ?
O52 C54 C55 F56 -175(2) . . . . ?
C53 C54 C55 F56 10(3) . . . . ?
O52 C54 C55 F54 75(3) . . . . ?
C53 C54 C55 F54 -100(3) . . . . ?
C53 C54 O52 Yb5 -6(4) . . . . ?
C55 C54 O52 Yb5 179.2(12) . . . . ?
Yb5B O51B C52B C53B -8(8) . . . . ?
Yb5B O51B C52B C51B 175.8(19) . . . . ?
F52B C51B C52B O51B 19(5) . . . . ?
F51B C51B C52B O51B -103(4) . . . . ?
F53B C51B C52B O51B 141(4) . . . . ?
F52B C51B C52B C53B -158(5) . . . . ?
F51B C51B C52B C53B 80(5) . . . . ?
F53B C51B C52B C53B -36(5) . . . . ?
O51B C52B C53B C54B 28(11) . . . . ?
C51B C52B C53B C54B -156(5) . . . . ?
C52B C53B C54B O52B -17(10) . . . . ?
C52B C53B C54B C55B -170(5) . . . . ?
C52B C53B C54B Yb5B -24(7) . . . . ?
O52B C54B C55B F56B 157(3) . . . . ?
C53B C54B C55B F56B -43(6) . . . . ?
Yb5B C54B C55B F56B 178(3) . . . . ?
O52B C54B C55B F55B -69(3) . . . . ?
C53B C54B C55B F55B 91(6) . . . . ?
Yb5B C54B C55B F55B -48(3) . . . . ?
O52B C54B C55B F54B 38(3) . . . . ?
C53B C54B C55B F54B -163(5) . . . . ?
Yb5B C54B C55B F54B 58(3) . . . . ?
C53B C54B O52B Yb5B -12(7) . . . . ?
C55B C54B O52B Yb5B 147(2) . . . . ?
Yb5 O53 C57 C58 18(3) . . . . ?
Yb5 O53 C57 C56 -162.1(13) . . . . ?
F58 C56 C57 O53 -50(2) . . . . ?
F59 C56 C57 O53 -165.2(19) . . . . ?
F57 C56 C57 O53 77(2) . . . . ?
F58 C56 C57 C58 130(2) . . . . ?
F59 C56 C57 C58 15(3) . . . . ?
F57 C56 C57 C58 -103(2) . . . . ?
O53 C57 C58 C59 2(3) . . . . ?
C56 C57 C58 C59 -178.2(19) . . . . ?
C57 C58 C59 O54 -5(4) . . . . ?
C57 C58 C59 C60 -175.5(18) . . . . ?
O54 C59 C60 F61 47(2) . . . . ?
C58 C59 C60 F61 -140(2) . . . . ?
O54 C59 C60 F62 -82(2) . . . . ?
C58 C59 C60 F62 90(2) . . . . ?
O54 C59 C60 F60 161.2(17) . . . . ?
C58 C59 C60 F60 -26(3) . . . . ?
C58 C59 O54 Yb5 -11(3) . . . . ?
C60 C59 O54 Yb5 160.9(12) . . . . ?
Yb5 O55 C62 C63 -20(4) . . . . ?
Yb5 O55 C62 C61 170.1(12) . . . . ?
F63 C61 C62 O55 73(2) . . . . ?
F64 C61 C62 O55 -163(2) . . . . ?
F65 C61 C62 O55 -44(3) . . . . ?
F63 C61 C62 C63 -98(2) . . . . ?
F64 C61 C62 C63 26(3) . . . . ?
F65 C61 C62 C63 145(2) . . . . ?
O55 C62 C63 C64 2(4) . . . . ?
C61 C62 C63 C64 172(2) . . . . ?
C62 C63 C64 O56 -6(4) . . . . ?
C62 C63 C64 C65 -174(2) . . . . ?
O56 C64 C65 F67 -46(3) . . . . ?
C63 C64 C65 F67 124(2) . . . . ?
O56 C64 C65 F68 -176(2) . . . . ?
C63 C64 C65 F68 -7(3) . . . . ?
O56 C64 C65 F66 62(2) . . . . ?
C63 C64 C65 F66 -128(2) . . . . ?
C63 C64 O56 Yb5 27(4) . . . . ?
C65 C64 O56 Yb5 -164.5(14) . . . . ?
Yb5B O53B C57B C58B 14(7) . . . . ?
Yb5B O53B C57B C56B 169(2) . . . . ?
F58B C56B C57B O53B 173(3) . . . . ?
F57B C56B C57B O53B -65(4) . . . . ?
F59B C56B C57B O53B 50(4) . . . . ?
F58B C56B C57B C58B -30(4) . . . . ?
F57B C56B C57B C58B 92(4) . . . . ?
F59B C56B C57B C58B -153(4) . . . . ?
O53B C57B C58B C59B -30(7) . . . . ?
C56B C57B C58B C59B 176(3) . . . . ?
C57B C58B C59B O54B 17(7) . . . . ?
C57B C58B C59B C60B -140(4) . . . . ?
O54B C59B C60B F61B 41(5) . . . . ?
C58B C59B C60B F61B -159(4) . . . . ?
O54B C59B C60B F62B -85(4) . . . . ?
C58B C59B C60B F62B 75(4) . . . . ?
O54B C59B C60B F60B 157(4) . . . . ?
C58B C59B C60B F60B -44(4) . . . . ?
C58B C59B O54B Yb5B 11(8) . . . . ?
C60B C59B O54B Yb5B 169(4) . . . . ?
Yb5B O55B C62B C63B -9(8) . . . . ?
Yb5B O55B C62B C61B 180(2) . . . . ?
F64B C61B C62B O55B 83(4) . . . . ?
F63B C61B C62B O55B -41(4) . . . . ?
F65B C61B C62B O55B -158(4) . . . . ?
F64B C61B C62B C63B -89(4) . . . . ?
F63B C61B C62B C63B 148(4) . . . . ?
F65B C61B C62B C63B 30(5) . . . . ?
O55B C62B C63B C64B 2(9) . . . . ?
C61B C62B C63B C64B 172(4) . . . . ?
C62B C63B C64B O56B 1(9) . . . . ?
C62B C63B C64B C65B -177(4) . . . . ?
O56B C64B C65B F67B 177(4) . . . . ?
C63B C64B C65B F67B -5(5) . . . . ?
O56B C64B C65B F68B 50(5) . . . . ?
C63B C64B C65B F68B -132(5) . . . . ?
O56B C64B C65B F66B -69(4) . . . . ?
C63B C64B C65B F66B 109(5) . . . . ?
C63B C64B O56B Yb5B 5(9) . . . . ?
C65B C64B O56B Yb5B -178(2) . . . . ?
C69 N51 C66 C67 10(11) . . . . ?
N51 C66 C67 C68 -10(10) . . . . ?
C66 C67 C68 N52 6(6) . . . . ?
C67 C68 N52 C69 -3(6) . . . . ?
C67 C68 N52 Yb5 163(3) . . . . ?
C66 N51 C69 N52 -7(9) . . . . ?
C66 N51 C69 C70 169(6) . . . . ?
C68 N52 C69 N51 3(6) . . . . ?
Yb5 N52 C69 N51 -163(4) . . . . ?
C68 N52 C69 C70 -173(3) . . . . ?
Yb5 N52 C69 C70 21(4) . . . . ?
C69B N51B C66B C67B -15(22) . . . . ?
N51B C66B C67B C68B 17(18) . . . . ?
C66B C67B C68B N52B -4(12) . . . . ?
C67B C68B N52B C69B -10(13) . . . . ?
C67B C68B N52B Yb5B 160(5) . . . . ?
C66B N51B C69B N52B -1(19) . . . . ?
C66B N51B C69B C70 -163(12) . . . . ?
C68B N52B C69B N51B 13(15) . . . . ?
Yb5B N52B C69B N51B -155(9) . . . . ?
C68B N52B C69B C70 177(7) . . . . ?
Yb5B N52B C69B C70 9(10) . . . . ?
N51 C69 C70 N53 168(4) . . . . ?
N52 C69 C70 N53 -16(3) . . . . ?
N51 C69 C70 N54 -12(4) . . . . ?
N52 C69 C70 N54 164(3) . . . . ?
N51B C69B C70 N53 159(8) . . . . ?
N52B C69B C70 N53 -5(7) . . . . ?
N51B C69B C70 N54 -35(9) . . . . ?
N52B C69B C70 N54 161(6) . . . . ?
N53 C72 C73 C74 -1(2) . . . . ?
N53 C72 C73 C75 -179.2(13) . . . . ?
C72 C73 C74 N54 0(2) . . . . ?
C75 C73 C74 N54 178.5(12) . . . . ?
Yb6 O81 C82 C83 11(2) . . . . ?
Yb6 O81 C82 C81 -166.3(10) . . . . ?
F81 C81 C82 O81 55.5(19) . . . . ?
F82 C81 C82 O81 -66.0(17) . . . . ?
F83 C81 C82 O81 175.9(13) . . . . ?
F81 C81 C82 C83 -122.2(16) . . . . ?
F82 C81 C82 C83 116.3(16) . . . . ?
F83 C81 C82 C83 -2(2) . . . . ?
F81 C81 C82 Yb6 44(3) . . . . ?
F82 C81 C82 Yb6 -78(2) . . . . ?
F83 C81 C82 Yb6 164.0(10) . . . . ?
O81 C82 C83 C84 3(2) . . . . ?
C81 C82 C83 C84 179.9(14) . . . . ?
Yb6 C82 C83 C84 8.9(16) . . . . ?
Yb6 O82 C84 C83 -19(2) . . . . ?
Yb6 O82 C84 C85 164.9(10) . . . . ?
C82 C83 C84 O82 1(2) . . . . ?
C82 C83 C84 C85 177.3(13) . . . . ?
O82 C84 C85 F84 62.2(19) . . . . ?
C83 C84 C85 F84 -114.4(19) . . . . ?
O82 C84 C85 F86 -62(2) . . . . ?
C83 C84 C85 F86 121.4(17) . . . . ?
O82 C84 C85 F85 -179.8(13) . . . . ?
C83 C84 C85 F85 3(2) . . . . ?
Yb6 O83 C87 C88 -11(3) . . . . ?
Yb6 O83 C87 C86 164.3(14) . . . . ?
F89 C86 C87 O83 53(3) . . . . ?
F87 C86 C87 O83 -66(3) . . . . ?
F88 C86 C87 O83 174(2) . . . . ?
F89 C86 C87 C88 -131(2) . . . . ?
F87 C86 C87 C88 111(2) . . . . ?
F88 C86 C87 C88 -10(3) . . . . ?
O83 C87 C88 C89 0(3) . . . . ?
C86 C87 C88 C89 -175.4(19) . . . . ?
Yb6 O84 C89 C88 9(3) . . . . ?
Yb6 O84 C89 C90 -171.5(10) . . . . ?
C87 C88 C89 O84 1(3) . . . . ?
C87 C88 C89 C90 -178.0(16) . . . . ?
Yb6 O85 C92 C93 -6(2) . . . . ?
Yb6 O85 C92 C91 177.3(10) . . . . ?
F94 C91 C92 O85 177.4(18) . . . . ?
F93 C91 C92 O85 53(2) . . . . ?
F95 C91 C92 O85 -56.3(19) . . . . ?
F94 C91 C92 C93 0(3) . . . . ?
F93 C91 C92 C93 -124.3(17) . . . . ?
F95 C91 C92 C93 126.6(16) . . . . ?
O85 C92 C93 C94 -8(2) . . . . ?
C91 C92 C93 C94 168.9(15) . . . . ?
Yb6 O86 C94 C93 10(3) . . . . ?
Yb6 O86 C94 C95 -163.4(12) . . . . ?
C92 C93 C94 O86 6(3) . . . . ?
C92 C93 C94 C95 178.8(17) . . . . ?
O86 C94 C95 F97 -41(3) . . . . ?
C93 C94 C95 F97 145(3) . . . . ?
O86 C94 C95 F96 103(3) . . . . ?
C93 C94 C95 F96 -71(3) . . . . ?
O86 C94 C95 F98 -150.1(17) . . . . ?
C93 C94 C95 F98 36(3) . . . . ?
N81 C96 C97 C98 0(2) . . . . ?
C96 C97 C98 N82 -2(2) . . . . ?
N81 C99 C100 N83 -169.9(11) . . . . ?
N82 C99 C100 N83 12.7(15) . . . . ?
N81 C99 C100 N84 13.7(18) . . . . ?
N82 C99 C100 N84 -163.7(11) . . . . ?
N83 C101 C102 C103 -3.3(17) . . . . ?
N83 C101 C102 C104 175.1(11) . . . . ?
C101 C102 C103 N84 1.2(16) . . . . ?
C104 C102 C103 N84 -177.2(10) . . . . ?
N54 C70 N53 C72 1.6(18) . . . . ?
C69 C70 N53 C72 -178.1(15) . . . . ?
C69B C70 N53 C72 167(2) . . . . ?
N54 C70 N53 Yb5 -175.8(8) . . . . ?
C69 C70 N53 Yb5 4.5(18) . . . . ?
N54 C70 N53 Yb5B -165.5(8) . . . . ?
C69B C70 N53 Yb5B 0(3) . . . . ?
C73 C72 N53 C70 0(2) . . . . ?
C73 C72 N53 Yb5 177.5(10) . . . . ?
C73 C72 N53 Yb5B 165.7(10) . . . . ?
Yb1 O57 N54 C70 105.3(10) . . . . ?
Yb4 O57 N54 C70 -95.2(12) . . . . ?
Yb1 O57 N54 C74 -71.1(13) . . . . ?
Yb4 O57 N54 C74 88.4(11) . . . . ?
N53 C70 N54 O57 -178.7(10) . . . . ?
C69 C70 N54 O57 1(2) . . . . ?
C69B C70 N54 O57 15(3) . . . . ?
N53 C70 N54 C74 -2.3(17) . . . . ?
C69 C70 N54 C74 177.4(16) . . . . ?
C69B C70 N54 C74 -168(2) . . . . ?
C73 C74 N54 O57 178.0(11) . . . . ?
C73 C74 N54 C70 1.5(18) . . . . ?
C97 C96 N81 C99 -1(2) . . . . ?
N82 C99 N81 C96 2.8(19) . . . . ?
C100 C99 N81 C96 -174.3(11) . . . . ?
N81 C99 N82 C98 -4.2(19) . . . . ?
C100 C99 N82 C98 173.1(11) . . . . ?
N81 C99 N82 Yb6 159.9(9) . . . . ?
C100 C99 N82 Yb6 -22.7(14) . . . . ?
C97 C98 N82 C99 4(2) . . . . ?
C97 C98 N82 Yb6 -161.0(12) . . . . ?
N84 C100 N83 C101 1.7(15) . . . . ?
C99 C100 N83 C101 -175.0(10) . . . . ?
N84 C100 N83 Yb6 178.8(7) . . . . ?
C99 C100 N83 Yb6 2.0(13) . . . . ?
C102 C101 N83 C100 1.8(17) . . . . ?
C102 C101 N83 Yb6 -175.2(8) . . . . ?
Yb3 O87 N84 C103 71.5(11) . . . . ?
Yb2 O87 N84 C103 -84.8(11) . . . . ?
Yb3 O87 N84 C100 -110.8(9) . . . . ?
Yb2 O87 N84 C100 92.9(10) . . . . ?
C102 C103 N84 O87 179.9(9) . . . . ?
C102 C103 N84 C100 2.3(16) . . . . ?
N83 C100 N84 O87 178.6(9) . . . . ?
C99 C100 N84 O87 -5.1(16) . . . . ?
N83 C100 N84 C103 -3.8(15) . . . . ?
C99 C100 N84 C103 172.5(10) . . . . ?
O84 C89 C90 F90 143.2(16) . . . . ?
C88 C89 C90 F90 -37(2) . . . . ?
O84 C89 C90 F90B -32(2) . . . . ?
C88 C89 C90 F90B 147.2(18) . . . . ?
O84 C89 C90 F92 18(2) . . . . ?
C88 C89 C90 F92 -162.8(16) . . . . ?
O84 C89 C90 F91 -97.2(18) . . . . ?
C88 C89 C90 F91 82.2(18) . . . . ?
O84 C89 C90 F92B -162.5(17) . . . . ?
C88 C89 C90 F92B 17(2) . . . . ?
O84 C89 C90 F91B 83.6(19) . . . . ?
C88 C89 C90 F91B -97.0(19) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................

# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SL05                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SL22
_database_code_depnum_ccdc_archive 'CCDC 2482204'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 27 mai 2021                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H22 Dy2 F36 N8 O14, C2 Cl2'
_chemical_formula_sum            'C50 H22 Cl2 Dy2 F36 N8 O14'
_chemical_formula_weight         2038.65
_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                   12.0886(7)
_cell_length_b                   13.4975(6)
_cell_length_c                   21.2220(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.840(3)
_cell_angle_gamma                90
_cell_volume                     3454.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5799
_cell_measurement_theta_min      2.2645
_cell_measurement_theta_max      23.7753
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0784315
_diffrn_orient_matrix_UB_21      -0.0131565
_diffrn_orient_matrix_UB_31      -0.0234360
_diffrn_orient_matrix_UB_12      -0.0237158
_diffrn_orient_matrix_UB_22      0.0236814
_diffrn_orient_matrix_UB_32      0.0660738
_diffrn_orient_matrix_UB_13      -0.0054028
_diffrn_orient_matrix_UB_23      0.0435164
_diffrn_orient_matrix_UB_33      -0.0175359


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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1960
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.386
_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  0.596
_exptl_absorpt_correction_T_max  0.788

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        4                                        #
# Total number of frames     :      359                                        #
# Total length of scans      :   359.00 (deg.)                                 #
# Rotation speed             :    10.00 sec./deg.                              #
# Total exposition time      :         59.8 min.                               #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   10.0  1.00    35.0    74   74.0   16.0  303.2   54.7   58.8 150.0 #
#  2 Omega   10.0  1.00    35.0    95   95.0  344.0  252.8  343.8   26.0 150.0 #
#  3 Omega   10.0  1.00    35.0    94   94.0  344.0  253.9  192.7   24.0 150.0 #
#  4 Omega   10.0  1.00    35.0    96   96.0  349.5  346.6  340.1  329.4 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0714
_diffrn_reflns_av_r_equivalents  0.0574
_diffrn_reflns_number            28825
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             7849
_reflns_number_gt                5192
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0922P)²+1.6879P] 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         7849
_refine_ls_number_parameters     506
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.166

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.51695(3) 0.58212(2) 0.58517(2) 0.03182(13) Uani 1 1 d . . . . .
O1 O 0.3239(4) 0.5635(4) 0.6049(2) 0.0432(12) Uani 1 1 d . . . . .
O2 O 0.4110(5) 0.7016(4) 0.5263(2) 0.0563(15) Uani 1 1 d . . . . .
O3 O 0.6313(5) 0.7190(4) 0.5684(2) 0.0527(15) Uani 1 1 d . . . . .
O4 O 0.4723(5) 0.6976(4) 0.6621(2) 0.0504(14) Uani 1 1 d . . . . .
O5 O 0.5027(4) 0.4622(3) 0.6634(2) 0.0378(11) Uani 1 1 d . . . . .
O6 O 0.6695(5) 0.5998(4) 0.6684(2) 0.0467(13) Uani 1 1 d . . . . .
O7 O 0.4521(4) 0.4348(3) 0.5277(2) 0.0320(10) Uani 1 1 d . . . . .
C1 C 0.1537(9) 0.5971(10) 0.6482(6) 0.080(3) Uani 1 1 d . . . . .
C2 C 0.2484(9) 0.6228(8) 0.6075(4) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.2435(10) 0.7175(8) 0.5815(5) 0.087(4) Uani 1 1 d . . . . .
H3 H 0.185589 0.761429 0.591115 0.105 Uiso 1 1 calc R U . . .
C4 C 0.3247(11) 0.7483(7) 0.5408(5) 0.081(3) Uani 1 1 d . . . . .
C5 C 0.3107(17) 0.8470(10) 0.5048(9) 0.127(6) Uani 1 1 d . . . . .
C6 C 0.7395(14) 0.8622(8) 0.5741(5) 0.092(4) Uani 1 1 d . U . . .
C7 C 0.6501(11) 0.7992(7) 0.5988(4) 0.079(3) Uani 1 1 d . U . . .
C8 C 0.5916(11) 0.8353(7) 0.6498(5) 0.086(3) Uani 1 1 d . U . . .
H8 H 0.609967 0.899067 0.666321 0.103 Uiso 1 1 calc R U . . .
C9 C 0.5073(11) 0.7810(8) 0.6770(4) 0.078(3) Uani 1 1 d . U . . .
C10 C 0.4706(12) 0.8293(8) 0.7337(7) 0.104(4) Uani 0.581(7) 1 d D U P A 1
C10B C 0.4352(14) 0.8210(10) 0.7330(9) 0.104(4) Uani 0.419(7) 1 d D U P A 2
C11 C 0.4552(10) 0.3925(12) 0.7562(6) 0.086(4) Uani 0.574(14) 1 d D . P B 1
C11B C 0.4695(13) 0.3907(13) 0.7588(7) 0.086(4) Uani 0.426(14) 1 d D . P B 2
C12 C 0.5249(8) 0.4619(7) 0.7222(4) 0.062(2) Uani 1 1 d . . . . .
C13 C 0.6064(8) 0.5144(7) 0.7551(4) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.616887 0.506449 0.799607 0.080 Uiso 1 1 calc R U . . .
C14 C 0.6753(9) 0.5805(6) 0.7238(4) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.7690(10) 0.6328(8) 0.7637(5) 0.072(3) Uani 1 1 d . . . . .
C21 C 0.2604(7) 0.5769(6) 0.4039(4) 0.0455(19) Uani 1 1 d . . . . .
H21 H 0.305048 0.600260 0.371872 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1579(7) 0.6211(7) 0.4099(4) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.133158 0.674722 0.383532 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0941(7) 0.5843(7) 0.4552(5) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.022470 0.611398 0.459626 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2302(6) 0.4737(6) 0.4854(3) 0.0432(18) Uani 1 1 d . . . . .
C25 C 0.2638(7) 0.3901(6) 0.5291(3) 0.0444(18) Uani 1 1 d . . . . .
C26 C 0.2174(9) 0.2566(8) 0.5882(4) 0.071(3) Uani 1 1 d . . . . .
H26 H 0.161340 0.215862 0.603911 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3260(9) 0.2344(6) 0.6052(4) 0.063(3) Uani 1 1 d . . . . .
C28 C 0.4053(7) 0.2958(5) 0.5828(3) 0.0472(19) Uani 1 1 d . . . . .
H28 H 0.481884 0.282985 0.592269 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3606(11) 0.1401(7) 0.6422(5) 0.089(4) Uani 1 1 d . . . . .
H29A H 0.318408 0.135172 0.679894 0.134 Uiso 1 1 calc R U . . .
H29B H 0.440031 0.143147 0.654824 0.134 Uiso 1 1 calc R U . . .
H29C H 0.345557 0.081914 0.615347 0.134 Uiso 1 1 calc R U . . .
N1 N 0.2990(5) 0.5034(4) 0.4409(3) 0.0395(14) Uani 1 1 d . . . . .
N2 N 0.1306(5) 0.5109(6) 0.4936(3) 0.0588(19) Uani 1 1 d . . . . .
N3 N 0.1857(6) 0.3336(6) 0.5502(3) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.3724(5) 0.3745(4) 0.5473(3) 0.0395(14) Uani 1 1 d . . . . .
F1 F 0.1336(6) 0.5005(7) 0.6477(3) 0.107(2) Uani 1 1 d D . . . .
F2 F 0.0572(7) 0.6360(8) 0.6269(5) 0.164(4) Uani 1 1 d D . . . .
F3 F 0.1693(8) 0.6224(8) 0.7067(3) 0.148(3) Uani 1 1 d D . . . .
F4 F 0.3104(11) 0.8414(6) 0.4477(4) 0.178(5) Uani 1 1 d . . . . .
F5 F 0.2412(13) 0.9061(8) 0.5268(7) 0.237(8) Uani 1 1 d . . . . .
F6 F 0.4035(14) 0.9033(7) 0.5185(8) 0.222(7) Uani 1 1 d . . . . .
F7 F 0.8324(8) 0.8115(7) 0.5740(5) 0.141(3) Uani 1 1 d . . . . .
F8 F 0.7611(8) 0.9431(5) 0.6060(3) 0.124(3) Uani 1 1 d . . . . .
F9 F 0.7102(8) 0.8891(5) 0.5166(3) 0.119(3) Uani 1 1 d . . . . .
F10 F 0.4600(13) 0.7665(8) 0.7807(6) 0.124(3) Uani 0.581(7) 1 d D U P A 1
F11 F 0.3700(11) 0.8614(10) 0.7168(6) 0.124(3) Uani 0.581(7) 1 d D U P A 1
F12 F 0.5238(11) 0.9064(8) 0.7593(6) 0.124(3) Uani 0.581(7) 1 d D U P A 1
F10B F 0.5012(14) 0.8060(14) 0.7842(9) 0.124(3) Uani 0.419(7) 1 d D . P A 2
F11B F 0.4209(18) 0.9177(10) 0.7282(8) 0.124(3) Uani 0.419(7) 1 d D . P A 2
F12B F 0.3384(13) 0.7848(12) 0.7461(8) 0.124(3) Uani 0.419(7) 1 d D . P A 2
F13 F 0.4599(14) 0.3915(13) 0.8186(5) 0.129(3) Uani 0.574(14) 1 d D . P B 1
F14 F 0.4829(11) 0.3005(12) 0.7396(7) 0.129(3) Uani 0.574(14) 1 d D . P B 1
F15 F 0.3464(10) 0.3957(11) 0.7397(7) 0.129(3) Uani 0.574(14) 1 d D . P B 1
F13B F 0.5165(15) 0.3677(16) 0.8150(7) 0.129(3) Uani 0.426(14) 1 d D . P B 2
F14B F 0.3735(15) 0.4323(13) 0.7708(10) 0.129(3) Uani 0.426(14) 1 d D . P B 2
F15B F 0.4403(16) 0.3028(14) 0.7337(9) 0.129(3) Uani 0.426(14) 1 d D . P B 2
F16 F 0.8663(12) 0.6476(11) 0.7298(6) 0.109(2) Uani 0.517(7) 1 d D . P C 1
F17 F 0.7495(12) 0.7217(11) 0.7831(8) 0.109(2) Uani 0.517(7) 1 d D . P C 1
F18 F 0.8146(14) 0.5840(10) 0.8123(8) 0.109(2) Uani 0.517(7) 1 d D . P C 1
F16B F 0.8519(14) 0.5785(11) 0.7715(9) 0.109(2) Uani 0.483(7) 1 d D . P C 2
F17B F 0.7308(12) 0.6553(11) 0.8229(7) 0.109(2) Uani 0.483(7) 1 d D . P C 2
F18B F 0.7893(14) 0.7204(12) 0.7417(8) 0.109(2) Uani 0.483(7) 1 d D . P C 2
Cl1 Cl -0.0152(6) 0.0935(6) 0.5807(3) 0.226(4) Uani 1 1 d D . . . .
C51 C 0.023(2) 0.0466(16) 0.5117(14) 0.38(3) Uani 1 1 d 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 O5 2.334(4) . ?
Dy1 O4 2.346(5) . ?
Dy1 O3 2.349(5) . ?
Dy1 O2 2.365(5) . ?
Dy1 O1 2.411(5) . ?
Dy1 O7 2.436(4) . ?
Dy1 O7 2.459(4) 3_666 ?
Dy1 O6 2.478(5) . ?
Dy1 N1 2.598(6) 3_666 ?
O1 C2 1.219(11) . ?
O2 C4 1.273(12) . ?
O3 C7 1.272(10) . ?
O4 C9 1.236(11) . ?
O5 C12 1.257(9) . ?
O6 C14 1.203(10) . ?
O7 N4 1.349(7) . ?
C1 F3 1.290(13) . ?
C1 F1 1.327(13) . ?
C1 F2 1.330(12) . ?
C1 C2 1.519(15) . ?
C2 C3 1.392(14) . ?
C3 C4 1.413(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.540(15) . ?
C5 F4 1.214(19) . ?
C5 F5 1.270(18) . ?
C5 F6 1.37(2) . ?
C6 F9 1.300(12) . ?
C6 F8 1.303(12) . ?
C6 F7 1.315(16) . ?
C6 C7 1.496(16) . ?
C7 C8 1.419(15) . ?
C8 C9 1.410(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.465(17) . ?
C9 C10B 1.61(2) . ?
C10 F11 1.318(9) . ?
C10 F12 1.321(9) . ?
C10 F10 1.321(9) . ?
C10B F12B 1.315(9) . ?
C10B F10B 1.320(9) . ?
C10B F11B 1.320(9) . ?
C11 F13 1.321(9) . ?
C11 F15 1.339(9) . ?
C11 F14 1.339(9) . ?
C11 C12 1.480(17) . ?
C11B F13B 1.323(9) . ?
C11B F14B 1.330(9) . ?
C11B F15B 1.339(9) . ?
C11B C12 1.431(19) . ?
C12 C13 1.368(12) . ?
C13 C14 1.416(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.540(13) . ?
C15 F16B 1.243(18) . ?
C15 F17 1.296(17) . ?
C15 F18B 1.301(18) . ?
C15 F18 1.313(17) . ?
C15 F17B 1.400(18) . ?
C15 F16 1.433(18) . ?
C21 N1 1.331(9) . ?
C21 C22 1.389(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(13) . ?
C22 H22 0.9500 . ?
C23 N2 1.338(11) . ?
C23 H23 0.9500 . ?
C24 N2 1.327(10) . ?
C24 N1 1.360(9) . ?
C24 C25 1.499(10) . ?
C25 N3 1.315(10) . ?
C25 N4 1.359(10) . ?
C26 N3 1.355(12) . ?
C26 C27 1.371(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(12) . ?
C27 C29 1.538(12) . ?
C28 N4 1.347(9) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 C51 1.687(18) . ?
C51 C51 1.45(2) 3_556 ?

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
O5 Dy1 O4 86.21(18) . . ?
O5 Dy1 O3 136.51(17) . . ?
O4 Dy1 O3 75.4(2) . . ?
O5 Dy1 O2 141.8(2) . . ?
O4 Dy1 O2 76.88(18) . . ?
O3 Dy1 O2 71.7(2) . . ?
O5 Dy1 O1 71.69(17) . . ?
O4 Dy1 O1 71.23(19) . . ?
O3 Dy1 O1 133.97(19) . . ?
O2 Dy1 O1 70.5(2) . . ?
O5 Dy1 O7 75.74(15) . . ?
O4 Dy1 O7 144.09(19) . . ?
O3 Dy1 O7 137.71(17) . . ?
O2 Dy1 O7 98.49(17) . . ?
O1 Dy1 O7 73.68(16) . . ?
O5 Dy1 O7 130.71(15) . 3_666 ?
O4 Dy1 O7 142.79(16) . 3_666 ?
O3 Dy1 O7 78.25(16) . 3_666 ?
O2 Dy1 O7 70.17(17) . 3_666 ?
O1 Dy1 O7 111.79(16) . 3_666 ?
O7 Dy1 O7 60.08(17) . 3_666 ?
O5 Dy1 O6 69.31(16) . . ?
O4 Dy1 O6 68.58(18) . . ?
O3 Dy1 O6 67.32(17) . . ?
O2 Dy1 O6 131.44(18) . . ?
O1 Dy1 O6 124.69(18) . . ?
O7 Dy1 O6 129.42(15) . . ?
O7 Dy1 O6 123.27(17) 3_666 . ?
O5 Dy1 N1 87.06(18) . 3_666 ?
O4 Dy1 N1 133.11(18) . 3_666 ?
O3 Dy1 N1 78.26(19) . 3_666 ?
O2 Dy1 N1 129.18(19) . 3_666 ?
O1 Dy1 N1 147.45(17) . 3_666 ?
O7 Dy1 N1 77.40(17) . 3_666 ?
O7 Dy1 N1 64.10(16) 3_666 3_666 ?
O6 Dy1 N1 65.66(18) . 3_666 ?
C2 O1 Dy1 132.6(6) . . ?
C4 O2 Dy1 129.3(6) . . ?
C7 O3 Dy1 132.9(6) . . ?
C9 O4 Dy1 133.8(7) . . ?
C12 O5 Dy1 133.4(5) . . ?
C14 O6 Dy1 131.9(6) . . ?
N4 O7 Dy1 123.4(4) . . ?
N4 O7 Dy1 113.8(3) . 3_666 ?
Dy1 O7 Dy1 119.92(17) . 3_666 ?
F3 C1 F1 106.4(11) . . ?
F3 C1 F2 106.9(10) . . ?
F1 C1 F2 103.3(11) . . ?
F3 C1 C2 114.7(10) . . ?
F1 C1 C2 111.4(9) . . ?
F2 C1 C2 113.2(10) . . ?
O1 C2 C3 126.6(11) . . ?
O1 C2 C1 118.2(9) . . ?
C3 C2 C1 114.9(10) . . ?
C2 C3 C4 120.0(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O2 C4 C3 128.1(9) . . ?
O2 C4 C5 111.8(12) . . ?
C3 C4 C5 120.0(12) . . ?
F4 C5 F5 116.6(15) . . ?
F4 C5 F6 101.3(18) . . ?
F5 C5 F6 97.3(16) . . ?
F4 C5 C4 115.7(13) . . ?
F5 C5 C4 114.5(16) . . ?
F6 C5 C4 108.3(14) . . ?
F9 C6 F8 106.6(9) . . ?
F9 C6 F7 108.8(13) . . ?
F8 C6 F7 107.2(12) . . ?
F9 C6 C7 109.2(11) . . ?
F8 C6 C7 114.8(11) . . ?
F7 C6 C7 110.0(9) . . ?
O3 C7 C8 126.6(10) . . ?
O3 C7 C6 114.6(10) . . ?
C8 C7 C6 118.7(9) . . ?
C9 C8 C7 123.0(9) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
O4 C9 C8 127.9(9) . . ?
O4 C9 C10 119.8(11) . . ?
C8 C9 C10 111.9(9) . . ?
O4 C9 C10B 107.4(11) . . ?
C8 C9 C10B 124.6(9) . . ?
F11 C10 F12 105.5(9) . . ?
F11 C10 F10 106.4(9) . . ?
F12 C10 F10 105.4(8) . . ?
F11 C10 C9 104.3(10) . . ?
F12 C10 C9 121.4(12) . . ?
F10 C10 C9 112.7(11) . . ?
F12B C10B F10B 105.5(10) . . ?
F12B C10B F11B 105.7(9) . . ?
F10B C10B F11B 106.5(9) . . ?
F12B C10B C9 124.3(13) . . ?
F10B C10B C9 103.2(13) . . ?
F11B C10B C9 110.4(13) . . ?
F13 C11 F15 103.8(8) . . ?
F13 C11 F14 105.1(9) . . ?
F15 C11 F14 102.7(8) . . ?
F13 C11 C12 120.5(12) . . ?
F15 C11 C12 115.6(11) . . ?
F14 C11 C12 107.3(12) . . ?
F13B C11B F14B 104.8(9) . . ?
F13B C11B F15B 103.8(9) . . ?
F14B C11B F15B 103.8(9) . . ?
F13B C11B C12 117.4(14) . . ?
F14B C11B C12 105.4(14) . . ?
F15B C11B C12 120.0(16) . . ?
O5 C12 C13 127.1(8) . . ?
O5 C12 C11B 117.7(9) . . ?
C13 C12 C11B 114.6(9) . . ?
O5 C12 C11 113.3(8) . . ?
C13 C12 C11 119.5(8) . . ?
C12 C13 C14 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O6 C14 C13 126.8(8) . . ?
O6 C14 C15 115.5(9) . . ?
C13 C14 C15 117.7(8) . . ?
F16B C15 F18B 114.5(15) . . ?
F17 C15 F18 106.9(11) . . ?
F16B C15 F17B 108.6(12) . . ?
F18B C15 F17B 101.9(12) . . ?
F17 C15 F16 101.8(12) . . ?
F18 C15 F16 98.6(13) . . ?
F16B C15 C14 111.1(11) . . ?
F17 C15 C14 117.1(11) . . ?
F18B C15 C14 111.7(10) . . ?
F18 C15 C14 117.2(10) . . ?
F17B C15 C14 108.5(11) . . ?
F16 C15 C14 112.7(9) . . ?
N1 C21 C22 123.2(8) . . ?
N1 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 117.2(8) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
N2 C23 C22 121.3(8) . . ?
N2 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
N2 C24 N1 125.6(7) . . ?
N2 C24 C25 114.5(7) . . ?
N1 C24 C25 119.9(7) . . ?
N3 C25 N4 121.0(7) . . ?
N3 C25 C24 118.4(7) . . ?
N4 C25 C24 120.6(7) . . ?
N3 C26 C27 123.5(9) . . ?
N3 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 117.0(8) . . ?
C26 C27 C29 122.6(9) . . ?
C28 C27 C29 120.1(10) . . ?
N4 C28 C27 118.8(8) . . ?
N4 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 N1 C24 115.0(7) . . ?
C21 N1 Dy1 118.5(5) . 3_666 ?
C24 N1 Dy1 126.1(5) . 3_666 ?
C24 N2 C23 117.8(8) . . ?
C25 N3 C26 117.8(8) . . ?
C28 N4 O7 117.2(6) . . ?
C28 N4 C25 121.7(7) . . ?
O7 N4 C25 121.0(6) . . ?
C51 C51 Cl1 120(2) 3_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C2 C3 20.8(14) . . . . ?
Dy1 O1 C2 C1 -152.9(7) . . . . ?
F3 C1 C2 O1 87.0(13) . . . . ?
F1 C1 C2 O1 -33.8(13) . . . . ?
F2 C1 C2 O1 -149.8(10) . . . . ?
F3 C1 C2 C3 -87.4(13) . . . . ?
F1 C1 C2 C3 151.7(10) . . . . ?
F2 C1 C2 C3 35.8(15) . . . . ?
O1 C2 C3 C4 8.7(17) . . . . ?
C1 C2 C3 C4 -177.5(10) . . . . ?
Dy1 O2 C4 C3 -27.7(16) . . . . ?
Dy1 O2 C4 C5 155.7(10) . . . . ?
C2 C3 C4 O2 -4.8(18) . . . . ?
C2 C3 C4 C5 171.5(12) . . . . ?
O2 C4 C5 F4 54(2) . . . . ?
C3 C4 C5 F4 -122.5(17) . . . . ?
O2 C4 C5 F5 -165.6(17) . . . . ?
C3 C4 C5 F5 18(3) . . . . ?
O2 C4 C5 F6 -58.3(17) . . . . ?
C3 C4 C5 F6 124.7(16) . . . . ?
Dy1 O3 C7 C8 -9.8(16) . . . . ?
Dy1 O3 C7 C6 174.0(7) . . . . ?
F9 C6 C7 O3 62.0(14) . . . . ?
F8 C6 C7 O3 -178.3(10) . . . . ?
F7 C6 C7 O3 -57.3(13) . . . . ?
F9 C6 C7 C8 -114.5(12) . . . . ?
F8 C6 C7 C8 5.1(17) . . . . ?
F7 C6 C7 C8 126.2(11) . . . . ?
O3 C7 C8 C9 5.0(18) . . . . ?
C6 C7 C8 C9 -178.9(11) . . . . ?
Dy1 O4 C9 C8 -0.2(16) . . . . ?
Dy1 O4 C9 C10 -172.1(7) . . . . ?
Dy1 O4 C9 C10B 177.6(7) . . . . ?
C7 C8 C9 O4 0.2(18) . . . . ?
C7 C8 C9 C10 172.6(10) . . . . ?
C7 C8 C9 C10B -177.3(11) . . . . ?
O4 C9 C10 F11 -77.1(12) . . . . ?
C8 C9 C10 F11 109.7(11) . . . . ?
O4 C9 C10 F12 164.2(10) . . . . ?
C8 C9 C10 F12 -9.0(15) . . . . ?
O4 C9 C10 F10 37.9(14) . . . . ?
C8 C9 C10 F10 -135.2(10) . . . . ?
O4 C9 C10B F12B -18.3(16) . . . . ?
C8 C9 C10B F12B 159.6(13) . . . . ?
O4 C9 C10B F10B 101.2(11) . . . . ?
C8 C9 C10B F10B -80.9(13) . . . . ?
O4 C9 C10B F11B -145.4(10) . . . . ?
C8 C9 C10B F11B 32.5(15) . . . . ?
Dy1 O5 C12 C13 -31.2(15) . . . . ?
Dy1 O5 C12 C11B 157.2(10) . . . . ?
Dy1 O5 C12 C11 151.5(8) . . . . ?
F13B C11B C12 O5 158.4(12) . . . . ?
F14B C11B C12 O5 -85.5(14) . . . . ?
F15B C11B C12 O5 31.0(17) . . . . ?
F13B C11B C12 C13 -14.2(18) . . . . ?
F14B C11B C12 C13 101.9(13) . . . . ?
F15B C11B C12 C13 -141.6(13) . . . . ?
F13 C11 C12 O5 -172.4(10) . . . . ?
F15 C11 C12 O5 -46.3(15) . . . . ?
F14 C11 C12 O5 67.5(12) . . . . ?
F13 C11 C12 C13 10.0(16) . . . . ?
F15 C11 C12 C13 136.1(12) . . . . ?
F14 C11 C12 C13 -110.0(12) . . . . ?
O5 C12 C13 C14 2.0(17) . . . . ?
C11B C12 C13 C14 173.8(12) . . . . ?
C11 C12 C13 C14 179.2(11) . . . . ?
Dy1 O6 C14 C13 20.3(14) . . . . ?
Dy1 O6 C14 C15 -160.6(6) . . . . ?
C12 C13 C14 O6 2.2(17) . . . . ?
C12 C13 C14 C15 -176.9(10) . . . . ?
O6 C14 C15 F16B -96.7(14) . . . . ?
C13 C14 C15 F16B 82.5(16) . . . . ?
O6 C14 C15 F17 83.8(16) . . . . ?
C13 C14 C15 F17 -97.0(14) . . . . ?
O6 C14 C15 F18B 32.5(17) . . . . ?
C13 C14 C15 F18B -148.3(13) . . . . ?
O6 C14 C15 F18 -147.2(13) . . . . ?
C13 C14 C15 F18 32.0(18) . . . . ?
O6 C14 C15 F17B 144.0(11) . . . . ?
C13 C14 C15 F17B -36.8(14) . . . . ?
O6 C14 C15 F16 -33.8(14) . . . . ?
C13 C14 C15 F16 145.4(11) . . . . ?
N1 C21 C22 C23 -1.7(13) . . . . ?
C21 C22 C23 N2 2.1(14) . . . . ?
N2 C24 C25 N3 28.9(11) . . . . ?
N1 C24 C25 N3 -149.4(7) . . . . ?
N2 C24 C25 N4 -150.0(7) . . . . ?
N1 C24 C25 N4 31.7(10) . . . . ?
N3 C26 C27 C28 1.3(14) . . . . ?
N3 C26 C27 C29 -172.9(8) . . . . ?
C26 C27 C28 N4 1.6(12) . . . . ?
C29 C27 C28 N4 175.9(7) . . . . ?
C22 C21 N1 C24 0.3(11) . . . . ?
C22 C21 N1 Dy1 173.6(6) . . . 3_666 ?
N2 C24 N1 C21 0.8(11) . . . . ?
C25 C24 N1 C21 178.9(6) . . . . ?
N2 C24 N1 Dy1 -171.9(6) . . . 3_666 ?
C25 C24 N1 Dy1 6.2(9) . . . 3_666 ?
N1 C24 N2 C23 -0.4(12) . . . . ?
C25 C24 N2 C23 -178.6(7) . . . . ?
C22 C23 N2 C24 -1.1(13) . . . . ?
N4 C25 N3 C26 -2.9(12) . . . . ?
C24 C25 N3 C26 178.2(8) . . . . ?
C27 C26 N3 C25 -0.6(14) . . . . ?
C27 C28 N4 O7 178.1(6) . . . . ?
C27 C28 N4 C25 -5.1(11) . . . . ?
Dy1 O7 N4 C28 -92.9(6) . . . . ?
Dy1 O7 N4 C28 106.4(5) 3_666 . . . ?
Dy1 O7 N4 C25 90.3(6) . . . . ?
Dy1 O7 N4 C25 -70.4(7) 3_666 . . . ?
N3 C25 N4 C28 5.9(11) . . . . ?
C24 C25 N4 C28 -175.2(7) . . . . ?
N3 C25 N4 O7 -177.4(7) . . . . ?
C24 C25 N4 O7 1.5(10) . . . . ?

#------------------------------------------------------------------------------#
#                                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_SL35
_database_code_depnum_ccdc_archive 'CCDC 2482207'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 20 mai 2021                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H20 F9 N4 O7 S3 Yb'
_chemical_formula_sum            'C33 H20 F9 N4 O7 S3 Yb'
_chemical_formula_weight         1024.75
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_IT_number           60
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   33.7474(18)
_cell_length_b                   10.9749(6)
_cell_length_c                   20.4309(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7567.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2431
_cell_measurement_theta_min      2.4279
_cell_measurement_theta_max      21.1367
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0430192
_diffrn_orient_matrix_UB_21      0.0104053
_diffrn_orient_matrix_UB_31      -0.0796452
_diffrn_orient_matrix_UB_12      -0.0309158
_diffrn_orient_matrix_UB_22      -0.0359998
_diffrn_orient_matrix_UB_32      0.0119955
_diffrn_orient_matrix_UB_13      -0.0182212
_diffrn_orient_matrix_UB_23      0.0197889
_diffrn_orient_matrix_UB_33      0.0124273


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4008
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.734
_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  0.642
_exptl_absorpt_correction_T_max  0.740

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      287                                        #
# Total length of scans      :   200.90 (deg.)                                 #
# Rotation speed             :    57.14 sec./deg.                              #
# Total exposition time      :      3 h  11.3 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   40.0  0.70    35.0   140   98.0   16.0   13.3  210.5  325.2 296.1 #
#  2 Omega   40.0  0.70    35.0   147  102.9   16.0   14.2   68.8  313.7 296.1 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.1198
_diffrn_reflns_av_r_equivalents  0.1088
_diffrn_reflns_number            35040
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8659
_reflns_number_gt                4604
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.1227P)²] 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         8659
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.065
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.199

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'

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 0.64185(2) 0.33925(4) 0.50794(2) 0.03244(17) Uani 1 1 d . . . . .
S2 S 0.69418(10) 0.0194(3) 0.66009(15) 0.0551(8) Uani 1 1 d . . . . .
S3 S 0.59135(10) 0.6653(3) 0.36098(15) 0.0562(8) Uani 1 1 d . . . . .
S1 S 0.54395(10) 0.6937(3) 0.5387(2) 0.0703(10) Uani 1 1 d . . . . .
F7 F 0.6239(3) 0.0934(6) 0.2655(3) 0.077(2) Uani 1 1 d . . . . .
O5 O 0.6281(2) 0.1983(6) 0.4281(3) 0.0431(17) Uani 1 1 d . . . . .
O4 O 0.67904(19) 0.1938(6) 0.5572(3) 0.0371(16) Uani 1 1 d . . . . .
O1 O 0.5964(2) 0.2162(6) 0.5571(3) 0.0409(17) Uani 1 1 d . . . . .
O6 O 0.6218(2) 0.4473(6) 0.4187(3) 0.0404(17) Uani 1 1 d . . . . .
O3 O 0.6996(2) 0.3241(6) 0.4483(3) 0.0397(16) Uani 1 1 d . . . . .
O7 O 0.67677(19) 0.5152(6) 0.5225(3) 0.0389(16) Uani 1 1 d . . . . .
O2 O 0.5894(2) 0.4660(6) 0.5377(3) 0.0414(17) Uani 1 1 d . . . . .
F9 F 0.5978(3) 0.0113(6) 0.3517(3) 0.079(2) Uani 1 1 d . . . . .
N1 N 0.6503(2) 0.3935(7) 0.6335(4) 0.0348(19) Uani 1 1 d . . . . .
F8 F 0.6615(3) 0.0284(6) 0.3436(4) 0.083(2) Uani 1 1 d . . . . .
F3 F 0.5627(3) 0.0570(7) 0.6461(4) 0.100(3) Uani 1 1 d . . . . .
F5 F 0.7806(2) 0.1767(8) 0.3808(4) 0.094(3) Uani 1 1 d . . . . .
F6 F 0.7341(2) 0.2673(10) 0.3303(3) 0.109(3) Uani 1 1 d . . . . .
F2 F 0.5055(3) 0.1205(7) 0.6192(6) 0.132(4) Uani 1 1 d . . . . .
N2 N 0.6774(3) 0.5323(8) 0.7125(4) 0.052(2) Uani 1 1 d . . . . .
F1 F 0.5427(3) 0.0285(8) 0.5481(6) 0.124(4) Uani 1 1 d . . . . .
N3 N 0.6352(3) 0.7123(8) 0.6425(4) 0.043(2) Uani 1 1 d . . . . .
F4 F 0.7726(3) 0.3601(8) 0.3907(5) 0.106(3) Uani 1 1 d . . . . .
N4 N 0.6612(2) 0.6127(8) 0.5493(4) 0.0379(19) Uani 1 1 d . . . . .
C31 C 0.6540(3) 0.3046(9) 0.6767(5) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.645349 0.224791 0.665649 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5556(3) 0.4509(8) 0.5607(4) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.5398(3) 0.3373(9) 0.5787(5) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.513260 0.333703 0.593893 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6602(3) 0.5056(9) 0.6553(4) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.6250(3) 0.2043(10) 0.3668(5) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.7400(3) -0.0753(9) 0.5767(5) 0.040(3) Uani 1 1 d . . . . .
H16 H 0.755499 -0.088432 0.538564 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7250(3) 0.2402(9) 0.4432(4) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.7079(3) 0.1253(8) 0.5405(5) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.6516(3) 0.6140(9) 0.6141(5) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.6128(3) 0.4259(10) 0.3606(5) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.5616(3) 0.2298(10) 0.5753(5) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.6175(3) 0.3088(10) 0.3305(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.615405 0.302464 0.284287 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5942(3) 0.5247(10) 0.3238(5) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.5752(3) 0.5264(10) 0.2616(5) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.573134 0.458589 0.232921 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7305(3) 0.1410(9) 0.4833(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.749972 0.081997 0.472140 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7168(3) 0.0224(8) 0.5851(5) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.6275(4) 0.0839(11) 0.3315(6) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.7521(4) 0.2603(11) 0.3853(6) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.6816(4) 0.4409(10) 0.7542(5) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.692755 0.455575 0.796209 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5311(3) 0.5598(9) 0.5715(5) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.6701(4) 0.3260(11) 0.7376(5) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.673237 0.260869 0.767782 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7392(3) -0.1572(9) 0.6303(6) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.753254 -0.232216 0.631663 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7159(4) -0.1150(10) 0.6794(6) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.712264 -0.156006 0.719876 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6545(3) 0.7108(10) 0.5117(5) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.660696 0.709223 0.466368 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5424(4) 0.1115(12) 0.5986(8) 0.067(4) Uani 1 1 d . . . . .
C37 C 0.6386(3) 0.8141(10) 0.5398(5) 0.046(3) Uani 1 1 d . . . . .
C28 C 0.5662(4) 0.7262(13) 0.2974(6) 0.067(4) Uani 1 1 d . . . . .
H28 H 0.557617 0.808532 0.295634 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5598(4) 0.6433(12) 0.2488(7) 0.068(4) Uani 1 1 d . . . . .
H27 H 0.546040 0.662737 0.209540 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4954(3) 0.5680(9) 0.6086(7) 0.071(4) Uani 1 1 d . . . . .
H6 H 0.482821 0.501339 0.629836 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6288(4) 0.8091(10) 0.6044(6) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.616726 0.878668 0.623507 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6296(4) 0.9244(11) 0.4969(6) 0.063(4) Uani 1 1 d . . . . .
H39A H 0.605331 0.909463 0.471915 0.095 Uiso 1 1 calc R U . . .
H39B H 0.651717 0.938115 0.466611 0.095 Uiso 1 1 calc R U . . .
H39C H 0.626094 0.996478 0.524588 0.095 Uiso 1 1 calc R U . . .
C8 C 0.5048(4) 0.7675(12) 0.5702(8) 0.086(5) Uani 1 1 d . . . . .
H8 H 0.498968 0.851152 0.563137 0.103 Uiso 1 1 calc R U . . .
C7 C 0.4815(4) 0.6867(13) 0.6092(11) 0.115(7) Uani 1 1 d . . . . .
H7 H 0.458830 0.711851 0.633136 0.138 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 O4 2.266(6) . ?
Yb1 O6 2.278(6) . ?
Yb1 O1 2.277(7) . ?
Yb1 O7 2.281(6) . ?
Yb1 O5 2.295(7) . ?
Yb1 O3 2.304(6) . ?
Yb1 O2 2.331(7) . ?
Yb1 N1 2.649(8) . ?
S2 C18 1.694(11) . ?
S2 C15 1.711(10) . ?
S3 C28 1.689(12) . ?
S3 C25 1.724(11) . ?
S1 C5 1.672(11) . ?
S1 C8 1.678(14) . ?
F7 C21 1.358(13) . ?
O5 C22 1.258(11) . ?
O4 C14 1.277(11) . ?
O1 C2 1.241(12) . ?
O6 C24 1.247(11) . ?
O3 C12 1.262(11) . ?
O7 N4 1.313(10) . ?
O2 C4 1.246(11) . ?
F9 C21 1.346(15) . ?
N1 C31 1.322(12) . ?
N1 C34 1.351(12) . ?
F8 C21 1.322(14) . ?
F3 C1 1.330(15) . ?
F5 C11 1.332(12) . ?
F6 C11 1.278(13) . ?
F2 C1 1.317(14) . ?
N2 C33 1.325(13) . ?
N2 C34 1.336(12) . ?
F1 C1 1.376(16) . ?
N3 C36 1.334(13) . ?
N3 C35 1.344(12) . ?
F4 C11 1.301(14) . ?
N4 C38 1.341(13) . ?
N4 C35 1.363(12) . ?
C31 C32 1.378(14) . ?
C31 H31 0.9500 . ?
C4 C3 1.404(13) . ?
C4 C5 1.469(13) . ?
C3 C2 1.391(13) . ?
C3 H3 0.9500 . ?
C34 C35 1.487(13) . ?
C22 C23 1.389(14) . ?
C22 C21 1.508(15) . ?
C16 C15 1.339(12) . ?
C16 C17 1.416(14) . ?
C16 H16 0.9500 . ?
C12 C13 1.375(13) . ?
C12 C11 1.512(14) . ?
C14 C13 1.407(14) . ?
C14 C15 1.483(13) . ?
C24 C23 1.433(14) . ?
C24 C25 1.462(13) . ?
C2 C1 1.527(15) . ?
C23 H23 0.9500 . ?
C25 C26 1.423(14) . ?
C26 C27 1.408(15) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C33 C32 1.363(15) . ?
C33 H33 0.9500 . ?
C5 C6 1.428(15) . ?
C32 H32 0.9500 . ?
C17 C18 1.355(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C38 C37 1.379(15) . ?
C38 H38 0.9500 . ?
C37 C36 1.363(15) . ?
C37 C39 1.525(15) . ?
C28 C27 1.365(17) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C6 C7 1.384(16) . ?
C6 H6 0.9500 . ?
C36 H36 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C8 C7 1.43(2) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Yb1 O6 152.5(2) . . ?
O4 Yb1 O1 76.1(2) . . ?
O6 Yb1 O1 117.5(2) . . ?
O4 Yb1 O7 104.6(2) . . ?
O6 Yb1 O7 79.5(2) . . ?
O1 Yb1 O7 142.4(2) . . ?
O4 Yb1 O5 87.3(2) . . ?
O6 Yb1 O5 73.9(2) . . ?
O1 Yb1 O5 77.1(2) . . ?
O7 Yb1 O5 140.1(2) . . ?
O4 Yb1 O3 73.5(2) . . ?
O6 Yb1 O3 82.3(2) . . ?
O1 Yb1 O3 139.5(2) . . ?
O7 Yb1 O3 72.1(2) . . ?
O5 Yb1 O3 75.3(2) . . ?
O4 Yb1 O2 136.4(2) . . ?
O6 Yb1 O2 70.9(2) . . ?
O1 Yb1 O2 74.2(2) . . ?
O7 Yb1 O2 81.6(2) . . ?
O5 Yb1 O2 115.7(2) . . ?
O3 Yb1 O2 145.4(2) . . ?
O4 Yb1 N1 70.6(2) . . ?
O6 Yb1 N1 133.6(2) . . ?
O1 Yb1 N1 77.2(2) . . ?
O7 Yb1 N1 68.2(2) . . ?
O5 Yb1 N1 149.5(2) . . ?
O3 Yb1 N1 115.9(2) . . ?
O2 Yb1 N1 72.2(2) . . ?
C18 S2 C15 91.8(5) . . ?
C28 S3 C25 92.4(6) . . ?
C5 S1 C8 93.8(7) . . ?
C22 O5 Yb1 133.5(7) . . ?
C14 O4 Yb1 135.9(6) . . ?
C2 O1 Yb1 134.3(7) . . ?
C24 O6 Yb1 137.4(6) . . ?
C12 O3 Yb1 132.1(6) . . ?
N4 O7 Yb1 122.5(5) . . ?
C4 O2 Yb1 135.7(6) . . ?
C31 N1 C34 115.4(8) . . ?
C31 N1 Yb1 119.4(7) . . ?
C34 N1 Yb1 123.4(6) . . ?
C33 N2 C34 116.3(9) . . ?
C36 N3 C35 116.9(9) . . ?
O7 N4 C38 118.9(8) . . ?
O7 N4 C35 120.6(8) . . ?
C38 N4 C35 120.5(9) . . ?
N1 C31 C32 121.0(10) . . ?
N1 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
O2 C4 C3 124.3(9) . . ?
O2 C4 C5 117.6(8) . . ?
C3 C4 C5 118.1(9) . . ?
C2 C3 C4 122.7(9) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N2 C34 N1 126.6(9) . . ?
N2 C34 C35 113.9(9) . . ?
N1 C34 C35 119.5(8) . . ?
O5 C22 C23 126.1(10) . . ?
O5 C22 C21 115.2(10) . . ?
C23 C22 C21 118.6(10) . . ?
C15 C16 C17 113.5(9) . . ?
C15 C16 H16 123.3 . . ?
C17 C16 H16 123.3 . . ?
O3 C12 C13 128.3(9) . . ?
O3 C12 C11 111.7(9) . . ?
C13 C12 C11 120.0(9) . . ?
O4 C14 C13 124.3(9) . . ?
O4 C14 C15 116.0(9) . . ?
C13 C14 C15 119.6(9) . . ?
N3 C35 N4 121.7(9) . . ?
N3 C35 C34 118.6(9) . . ?
N4 C35 C34 119.7(9) . . ?
O6 C24 C23 123.4(9) . . ?
O6 C24 C25 117.0(10) . . ?
C23 C24 C25 119.4(9) . . ?
O1 C2 C3 128.0(10) . . ?
O1 C2 C1 113.1(10) . . ?
C3 C2 C1 118.8(10) . . ?
C22 C23 C24 122.1(9) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C26 C25 C24 131.6(10) . . ?
C26 C25 S3 110.9(8) . . ?
C24 C25 S3 117.4(8) . . ?
C27 C26 C25 110.2(10) . . ?
C27 C26 H26 124.9 . . ?
C25 C26 H26 124.9 . . ?
C12 C13 C14 121.2(9) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C16 C15 C14 130.6(10) . . ?
C16 C15 S2 111.1(8) . . ?
C14 C15 S2 118.3(7) . . ?
F8 C21 F9 108.5(10) . . ?
F8 C21 F7 107.4(10) . . ?
F9 C21 F7 106.4(10) . . ?
F8 C21 C22 111.3(10) . . ?
F9 C21 C22 109.3(10) . . ?
F7 C21 C22 113.7(10) . . ?
F6 C11 F4 106.1(11) . . ?
F6 C11 F5 108.9(10) . . ?
F4 C11 F5 101.6(11) . . ?
F6 C11 C12 114.2(10) . . ?
F4 C11 C12 112.2(9) . . ?
F5 C11 C12 113.0(10) . . ?
N2 C33 C32 120.6(9) . . ?
N2 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C6 C5 C4 127.3(9) . . ?
C6 C5 S1 112.1(8) . . ?
C4 C5 S1 120.6(8) . . ?
C33 C32 C31 119.7(10) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C18 C17 C16 111.4(9) . . ?
C18 C17 H17 124.3 . . ?
C16 C17 H17 124.3 . . ?
C17 C18 S2 112.1(8) . . ?
C17 C18 H18 123.9 . . ?
S2 C18 H18 123.9 . . ?
N4 C38 C37 119.2(10) . . ?
N4 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
F2 C1 F3 106.8(12) . . ?
F2 C1 F1 107.3(12) . . ?
F3 C1 F1 104.2(11) . . ?
F2 C1 C2 115.9(11) . . ?
F3 C1 C2 112.9(10) . . ?
F1 C1 C2 109.0(11) . . ?
C36 C37 C38 117.6(10) . . ?
C36 C37 C39 122.7(10) . . ?
C38 C37 C39 119.4(10) . . ?
C27 C28 S3 112.1(10) . . ?
C27 C28 H28 123.9 . . ?
S3 C28 H28 123.9 . . ?
C28 C27 C26 114.4(11) . . ?
C28 C27 H27 122.8 . . ?
C26 C27 H27 122.8 . . ?
C7 C6 C5 110.4(11) . . ?
C7 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
N3 C36 C37 124.0(10) . . ?
N3 C36 H36 118.0 . . ?
C37 C36 H36 118.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C8 S1 110.3(10) . . ?
C7 C8 H8 124.9 . . ?
S1 C8 H8 124.9 . . ?
C6 C7 C8 113.2(13) . . ?
C6 C7 H7 123.4 . . ?
C8 C7 H7 123.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O7 N4 C38 -110.6(8) . . . . ?
Yb1 O7 N4 C35 68.9(10) . . . . ?
C34 N1 C31 C32 -5.2(14) . . . . ?
Yb1 N1 C31 C32 160.0(8) . . . . ?
Yb1 O2 C4 C3 3.0(16) . . . . ?
Yb1 O2 C4 C5 -179.0(6) . . . . ?
O2 C4 C3 C2 3.0(17) . . . . ?
C5 C4 C3 C2 -175.0(9) . . . . ?
C33 N2 C34 N1 -6.7(16) . . . . ?
C33 N2 C34 C35 172.5(9) . . . . ?
C31 N1 C34 N2 8.2(15) . . . . ?
Yb1 N1 C34 N2 -156.4(8) . . . . ?
C31 N1 C34 C35 -171.0(9) . . . . ?
Yb1 N1 C34 C35 24.4(12) . . . . ?
Yb1 O5 C22 C23 -21.1(17) . . . . ?
Yb1 O5 C22 C21 162.6(8) . . . . ?
Yb1 O3 C12 C13 -16.2(15) . . . . ?
Yb1 O3 C12 C11 165.5(7) . . . . ?
Yb1 O4 C14 C13 13.0(15) . . . . ?
Yb1 O4 C14 C15 -166.1(6) . . . . ?
C36 N3 C35 N4 -0.1(15) . . . . ?
C36 N3 C35 C34 178.2(9) . . . . ?
O7 N4 C35 N3 -179.4(8) . . . . ?
C38 N4 C35 N3 0.1(15) . . . . ?
O7 N4 C35 C34 2.3(14) . . . . ?
C38 N4 C35 C34 -178.2(9) . . . . ?
N2 C34 C35 N3 -44.7(13) . . . . ?
N1 C34 C35 N3 134.6(10) . . . . ?
N2 C34 C35 N4 133.6(10) . . . . ?
N1 C34 C35 N4 -47.1(14) . . . . ?
Yb1 O6 C24 C23 -7.1(17) . . . . ?
Yb1 O6 C24 C25 168.7(7) . . . . ?
Yb1 O1 C2 C3 -9.5(17) . . . . ?
Yb1 O1 C2 C1 172.9(8) . . . . ?
C4 C3 C2 O1 0.2(18) . . . . ?
C4 C3 C2 C1 177.6(11) . . . . ?
O5 C22 C23 C24 0.8(18) . . . . ?
C21 C22 C23 C24 177.0(11) . . . . ?
O6 C24 C23 C22 13.0(18) . . . . ?
C25 C24 C23 C22 -162.7(10) . . . . ?
O6 C24 C25 C26 -169.2(11) . . . . ?
C23 C24 C25 C26 6.8(17) . . . . ?
O6 C24 C25 S3 6.9(13) . . . . ?
C23 C24 C25 S3 -177.1(8) . . . . ?
C28 S3 C25 C26 -0.3(9) . . . . ?
C28 S3 C25 C24 -177.1(9) . . . . ?
C24 C25 C26 C27 176.6(11) . . . . ?
S3 C25 C26 C27 0.3(12) . . . . ?
O3 C12 C13 C14 -3.5(17) . . . . ?
C11 C12 C13 C14 174.7(10) . . . . ?
O4 C14 C13 C12 5.7(16) . . . . ?
C15 C14 C13 C12 -175.3(9) . . . . ?
C17 C16 C15 C14 -177.0(10) . . . . ?
C17 C16 C15 S2 1.7(11) . . . . ?
O4 C14 C15 C16 167.6(10) . . . . ?
C13 C14 C15 C16 -11.5(16) . . . . ?
O4 C14 C15 S2 -11.0(12) . . . . ?
C13 C14 C15 S2 169.9(8) . . . . ?
C18 S2 C15 C16 -0.5(8) . . . . ?
C18 S2 C15 C14 178.3(8) . . . . ?
O5 C22 C21 F8 -58.8(14) . . . . ?
C23 C22 C21 F8 124.6(11) . . . . ?
O5 C22 C21 F9 61.1(13) . . . . ?
C23 C22 C21 F9 -115.6(11) . . . . ?
O5 C22 C21 F7 179.7(10) . . . . ?
C23 C22 C21 F7 3.1(17) . . . . ?
O3 C12 C11 F6 -58.4(13) . . . . ?
C13 C12 C11 F6 123.1(12) . . . . ?
O3 C12 C11 F4 62.3(13) . . . . ?
C13 C12 C11 F4 -116.2(12) . . . . ?
O3 C12 C11 F5 176.5(9) . . . . ?
C13 C12 C11 F5 -2.1(15) . . . . ?
C34 N2 C33 C32 2.3(17) . . . . ?
O2 C4 C5 C6 -166.5(11) . . . . ?
C3 C4 C5 C6 11.6(17) . . . . ?
O2 C4 C5 S1 13.5(13) . . . . ?
C3 C4 C5 S1 -168.3(8) . . . . ?
C8 S1 C5 C6 0.1(11) . . . . ?
C8 S1 C5 C4 180.0(9) . . . . ?
N2 C33 C32 C31 0.0(18) . . . . ?
N1 C31 C32 C33 1.6(17) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C16 C17 C18 S2 1.8(13) . . . . ?
C15 S2 C18 C17 -0.8(9) . . . . ?
O7 N4 C38 C37 -179.1(9) . . . . ?
C35 N4 C38 C37 1.4(15) . . . . ?
O1 C2 C1 F2 179.3(12) . . . . ?
C3 C2 C1 F2 1.6(19) . . . . ?
O1 C2 C1 F3 55.7(15) . . . . ?
C3 C2 C1 F3 -122.1(12) . . . . ?
O1 C2 C1 F1 -59.6(14) . . . . ?
C3 C2 C1 F1 122.6(12) . . . . ?
N4 C38 C37 C36 -2.8(16) . . . . ?
N4 C38 C37 C39 -177.8(10) . . . . ?
C25 S3 C28 C27 0.2(11) . . . . ?
S3 C28 C27 C26 0.0(16) . . . . ?
C25 C26 C27 C28 -0.1(16) . . . . ?
C4 C5 C6 C7 178.1(13) . . . . ?
S1 C5 C6 C7 -2.0(17) . . . . ?
C35 N3 C36 C37 -1.5(17) . . . . ?
C38 C37 C36 N3 2.9(18) . . . . ?
C39 C37 C36 N3 177.8(11) . . . . ?
C5 S1 C8 C7 1.8(13) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
S1 C8 C7 C6 -3(2) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SL35                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SL17
_database_code_depnum_ccdc_archive 'CCDC 2482205'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 29 avril 2021                                            #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H14 F36 N4 O13 Yb2'
_chemical_formula_sum            'C39 H14 F36 N4 O13 Yb2'
_chemical_formula_weight         1776.62
_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                   11.6950(9)
_cell_length_b                   15.9999(12)
_cell_length_c                   16.7054(13)
_cell_angle_alpha                71.873(2)
_cell_angle_beta                 70.644(2)
_cell_angle_gamma                81.626(3)
_cell_volume                     2799.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      2.3340
_cell_measurement_theta_max      27.3082
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0792429
_diffrn_orient_matrix_UB_21      -0.0343465
_diffrn_orient_matrix_UB_31      -0.0278042
_diffrn_orient_matrix_UB_12      -0.0297247
_diffrn_orient_matrix_UB_22      -0.0141830
_diffrn_orient_matrix_UB_32      -0.0570087
_diffrn_orient_matrix_UB_13      0.0061582
_diffrn_orient_matrix_UB_23      0.0658078
_diffrn_orient_matrix_UB_33      0.0019220


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1688
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.501
_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  0.319
_exptl_absorpt_correction_T_max  0.432

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        6                                        #
# Total number of frames     :     2284                                        #
# Total length of scans      :  1142.00 (deg.)                                 #
# Rotation speed             :    30.00 sec./deg.                              #
# Total exposition time      :      9 h  31.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   15.0  0.50    35.0   210  105.0   14.9   14.5    0.0  305.3 150.0 #
#  2 Phi     15.0  0.50    35.0   720  360.0   14.9   10.4  360.0  337.0 150.0 #
#  3 Omega   15.0  0.50    35.0   210  105.0   14.9   14.5  120.0  305.3 150.0 #
#  4 Omega   15.0  0.50    35.0   210  105.0   14.9   14.5  240.0  305.3 150.0 #
#  5 Omega   15.0  0.50    35.0   214  107.0  359.9  254.3  180.0   54.7 150.0 #
#  6 Phi     15.0  0.50    35.0   720  360.0   14.9   13.4  360.0  303.4 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0348
_diffrn_reflns_av_r_equivalents  0.0373
_diffrn_reflns_number            60760
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             12666
_reflns_number_gt                9690
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0693P)²+31.3249P] 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         12666
_refine_ls_number_parameters     840
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         6.097
_refine_diff_density_min         -2.532
_refine_diff_density_rms         0.220

#------------------------------------------------------------------------------#
#               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'
Yb Yb -0.3850 5.5486 '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'
N N 0.0061 0.0033 '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
Yb1 Yb 0.38219(3) 0.72755(2) 0.96430(2) 0.02297(10) Uani 1 1 d . . . . .
Yb2 Yb 0.59542(3) 0.78440(2) 0.51922(2) 0.02349(10) Uani 1 1 d . . . . .
O1 O 0.2162(5) 0.8151(4) 0.9524(4) 0.0320(12) Uani 1 1 d . . . . .
O2 O 0.2983(5) 0.7659(4) 1.0975(4) 0.0336(12) Uani 1 1 d . . . . .
O3 O 0.3024(5) 0.6766(4) 0.8787(4) 0.0311(12) Uani 1 1 d . . . . .
O4 O 0.2619(5) 0.6142(4) 1.0561(4) 0.0330(12) Uani 1 1 d . . . . .
O5 O 0.5073(5) 0.6597(4) 1.0468(3) 0.0290(11) Uani 1 1 d . . . . .
O6 O 0.4995(5) 0.8360(4) 0.9486(4) 0.0332(12) Uani 1 1 d . . . . .
O9 O 0.5427(5) 0.6638(4) 0.8824(3) 0.0270(11) Uani 1 1 d . . . . .
O31 O 0.7442(5) 0.6844(4) 0.4861(4) 0.0338(13) Uani 1 1 d . . . . .
O32 O 0.6334(6) 0.7981(4) 0.3704(4) 0.0400(14) Uani 1 1 d . . . . .
O33 O 0.4407(5) 0.8715(4) 0.4785(4) 0.0294(12) Uani 1 1 d . . . . .
O34 O 0.4704(5) 0.6874(4) 0.5230(4) 0.0349(13) Uani 1 1 d . . . . .
O35 O 0.7302(5) 0.7811(4) 0.5973(4) 0.0317(12) Uani 1 1 d . . . . .
O36 O 0.7108(5) 0.9026(4) 0.4458(4) 0.0320(12) Uani 1 1 d . . . . .
N1 N 0.4418(5) 0.8203(4) 0.8039(4) 0.0241(12) Uani 1 1 d . . . . .
N2 N 0.4873(5) 0.8378(4) 0.6499(4) 0.0236(12) Uani 1 1 d . . . . .
N3 N 0.5469(5) 0.6708(4) 0.6670(4) 0.0237(12) Uani 1 1 d . . . . .
N4 N 0.5540(5) 0.6408(4) 0.8106(4) 0.0239(12) Uani 1 1 d . . . . .
C1 C 0.0231(9) 0.8823(7) 0.9645(8) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.1254(8) 0.8437(6) 1.0049(6) 0.0365(19) Uani 1 1 d . . . . .
C3 C 0.1111(9) 0.8424(7) 1.0904(6) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.038611 0.866810 1.123347 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2036(8) 0.8050(5) 1.1295(6) 0.0357(18) Uani 1 1 d . . . . .
C5 C 0.1848(11) 0.8112(7) 1.2218(6) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.1550(11) 0.6684(9) 0.8150(8) 0.059(3) Uani 1 1 d . . . . .
C7 C 0.1962(8) 0.6551(6) 0.8976(6) 0.0368(19) Uani 1 1 d . . . . .
C8 C 0.1186(8) 0.6178(6) 0.9808(7) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.037632 0.606342 0.988493 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1626(8) 0.5976(6) 1.0529(6) 0.0369(19) Uani 1 1 d . . . . .
C10 C 0.0797(11) 0.5496(10) 1.1437(9) 0.072(4) Uani 1 1 d . . . . .
C11 C 0.6828(10) 0.6037(7) 1.0867(8) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.6104(8) 0.6796(6) 1.0408(5) 0.0344(18) Uani 1 1 d . . . . .
C13 C 0.6619(8) 0.7606(7) 1.0013(7) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.741231 0.766510 1.001936 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5995(8) 0.8344(7) 0.9601(6) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.6593(11) 0.9234(9) 0.9238(10) 0.069(4) Uani 1 1 d . . . . .
C16 C 0.4065(7) 0.9063(5) 0.7895(5) 0.0274(15) Uani 1 1 d . . . . .
H16 H 0.380993 0.930544 0.838133 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4058(7) 0.9602(5) 0.7083(5) 0.0294(16) Uani 1 1 d . . . . .
H17 H 0.379002 1.020356 0.700068 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4458(7) 0.9231(5) 0.6384(5) 0.0276(16) Uani 1 1 d . . . . .
H18 H 0.444181 0.958178 0.581199 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4823(6) 0.7912(5) 0.7321(5) 0.0213(13) Uani 1 1 d . . . . .
C20 C 0.5276(6) 0.6978(5) 0.7376(5) 0.0215(14) Uani 1 1 d . . . . .
C21 C 0.5853(7) 0.5884(5) 0.6677(5) 0.0286(16) Uani 1 1 d . . . . .
H21 H 0.594247 0.570677 0.616580 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6134(8) 0.5261(5) 0.7392(5) 0.0322(18) Uani 1 1 d . . . . .
C23 C 0.5954(7) 0.5568(5) 0.8111(5) 0.0307(17) Uani 1 1 d . . . . .
H23 H 0.612290 0.518188 0.862460 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6607(10) 0.4346(6) 0.7381(6) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.663045 0.400052 0.797393 0.069 Uiso 1 1 calc R U . . .
H24B H 0.742794 0.436163 0.696309 0.069 Uiso 1 1 calc R U . . .
H24C H 0.607456 0.407306 0.719764 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9088(8) 0.5943(7) 0.4363(6) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.8068(8) 0.6625(6) 0.4180(6) 0.0377(19) Uani 1 1 d . . . . .
C33 C 0.7943(9) 0.6943(6) 0.3342(6) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.845432 0.670460 0.288324 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7080(8) 0.7603(6) 0.3165(6) 0.0384(19) Uani 1 1 d . . . . .
C35 C 0.6963(12) 0.7928(8) 0.2244(7) 0.062(3) Uani 1 1 d . . . . .
C36 C 0.2954(8) 0.9347(6) 0.4044(6) 0.056(3) Uani 1 1 d D . . . .
C37 C 0.3607(7) 0.8541(6) 0.4513(6) 0.0337(18) Uani 1 1 d . . . . .
C38 C 0.3259(9) 0.7740(6) 0.4564(7) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.262609 0.771933 0.433275 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3807(9) 0.6962(6) 0.4945(7) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.3345(10) 0.6104(7) 0.5004(7) 0.075(4) Uani 1 1 d D . . . .
C41 C 0.9085(10) 0.7663(8) 0.6347(8) 0.058(3) Uani 1 1 d . . . . .
C42 C 0.8354(8) 0.8063(5) 0.5699(6) 0.0327(17) Uani 1 1 d . . . . .
C43 C 0.8895(7) 0.8667(6) 0.4906(6) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.973576 0.876324 0.473172 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8189(7) 0.9132(6) 0.4366(6) 0.0362(19) Uani 1 1 d . . . . .
C45 C 0.8768(9) 0.9885(9) 0.3574(9) 0.071(4) Uani 1 1 d . . . . .
F1 F -0.0194(8) 0.8208(6) 0.9465(7) 0.100(3) Uani 1 1 d . . . . .
F2 F 0.0612(7) 0.9457(5) 0.8919(4) 0.078(2) Uani 1 1 d . . . . .
F3 F -0.0706(6) 0.9182(5) 1.0174(5) 0.071(2) Uani 1 1 d . . . . .
F4 F 0.0600(16) 0.8004(11) 1.2744(9) 0.080(2) Uani 0.510(8) 1 d . . P A 1
F5 F 0.2003(18) 0.8908(12) 1.2199(10) 0.080(2) Uani 0.510(8) 1 d . . P A 1
F6 F 0.2411(19) 0.7515(12) 1.2678(9) 0.080(2) Uani 0.510(8) 1 d . . P A 1
F4B F 0.2963(18) 0.8047(12) 1.2390(9) 0.080(2) Uani 0.490(8) 1 d . . P A 2
F5B F 0.1396(19) 0.7401(12) 1.2813(9) 0.080(2) Uani 0.490(8) 1 d . . P A 2
F6B F 0.1296(19) 0.8816(13) 1.2417(10) 0.080(2) Uani 0.490(8) 1 d . . P A 2
F7 F 0.2117(8) 0.6103(6) 0.7718(5) 0.088(3) Uani 1 1 d . . . . .
F8 F 0.1845(10) 0.7478(6) 0.7597(6) 0.108(4) Uani 1 1 d . . . . .
F9 F 0.0373(7) 0.6632(7) 0.8342(6) 0.101(3) Uani 1 1 d . . . . .
F10 F -0.0241(7) 0.5281(7) 1.1429(7) 0.125(5) Uani 1 1 d . . . . .
F11 F 0.1299(7) 0.4813(7) 1.1825(7) 0.129(5) Uani 1 1 d . . . . .
F12 F 0.0521(13) 0.6023(9) 1.1977(7) 0.162(6) Uani 1 1 d . . . . .
F13 F 0.6695(8) 0.5284(5) 1.0731(8) 0.106(3) Uani 1 1 d . . . . .
F14 F 0.7986(6) 0.6167(6) 1.0637(7) 0.097(3) Uani 1 1 d . . . . .
F15 F 0.6410(8) 0.5882(6) 1.1735(5) 0.088(3) Uani 1 1 d . . . . .
F16 F 0.7635(11) 0.9210(7) 0.8669(10) 0.168(7) Uani 1 1 d . . . . .
F17 F 0.6795(15) 0.9464(8) 0.9857(9) 0.162(6) Uani 1 1 d . . . . .
F18 F 0.5939(9) 0.9876(5) 0.8897(8) 0.122(4) Uani 1 1 d . . . . .
F31 F 0.8686(6) 0.5341(4) 0.5115(4) 0.0595(17) Uani 1 1 d . . . . .
F32 F 0.9939(6) 0.6332(5) 0.4451(7) 0.106(4) Uani 1 1 d . . . . .
F33 F 0.9562(11) 0.5527(8) 0.3767(6) 0.151(6) Uani 1 1 d . . . . .
F34 F 0.7828(7) 0.7604(5) 0.1649(4) 0.077(2) Uani 1 1 d . . . . .
F35 F 0.7062(13) 0.8799(6) 0.1931(5) 0.132(5) Uani 1 1 d . . . . .
F36 F 0.5909(9) 0.7750(9) 0.2229(5) 0.125(4) Uani 1 1 d . . . . .
F37 F 0.3101(14) 1.0088(9) 0.4158(10) 0.0571(13) Uani 0.647(8) 1 d D . P B 1
F38 F 0.1873(7) 0.9247(6) 0.4068(7) 0.0571(13) Uani 0.647(8) 1 d D . P B 1
F39 F 0.3578(8) 0.9481(6) 0.3119(6) 0.0571(13) Uani 0.647(8) 1 d D . P B 1
F37B F 0.1737(11) 0.9331(11) 0.4627(10) 0.0571(13) Uani 0.353(8) 1 d D . P B 2
F38B F 0.2813(16) 0.9421(11) 0.3301(9) 0.0571(13) Uani 0.353(8) 1 d D . P B 2
F39B F 0.325(2) 1.0124(16) 0.4056(17) 0.0571(13) Uani 0.353(8) 1 d D . P B 2
F40 F 0.4223(14) 0.5756(10) 0.4411(11) 0.085(2) Uani 0.65(3) 1 d D . P C 1
F41 F 0.3288(18) 0.5481(9) 0.5763(10) 0.085(2) Uani 0.65(3) 1 d D . P C 1
F42 F 0.2480(15) 0.6142(10) 0.4649(13) 0.085(2) Uani 0.65(3) 1 d D . P C 1
F40B F 0.291(3) 0.5728(17) 0.5869(11) 0.085(2) Uani 0.35(3) 1 d D . P C 2
F41B F 0.400(3) 0.5505(16) 0.463(2) 0.085(2) Uani 0.35(3) 1 d D . P C 2
F42B F 0.227(2) 0.6323(18) 0.485(2) 0.085(2) Uani 0.35(3) 1 d D . P C 2
F43 F 0.8803(15) 0.8181(13) 0.6927(10) 0.097(3) Uani 0.561(12) 1 d D . P D 1
F44 F 0.8757(16) 0.6911(13) 0.6891(12) 0.097(3) Uani 0.561(12) 1 d D . P D 1
F45 F 1.0263(17) 0.7678(14) 0.5960(12) 0.097(3) Uani 0.561(12) 1 d D . P D 1
F43B F 0.926(2) 0.6772(15) 0.6444(15) 0.097(3) Uani 0.439(12) 1 d D . P D 2
F44B F 1.009(2) 0.7993(17) 0.6210(16) 0.097(3) Uani 0.439(12) 1 d D . P D 2
F45B F 0.8404(19) 0.7624(18) 0.7211(14) 0.097(3) Uani 0.439(12) 1 d D . P D 2
F46 F 0.8140(7) 1.0649(5) 0.3652(7) 0.112(4) Uani 1 1 d . . . . .
F47 F 0.9923(5) 0.9991(5) 0.3458(5) 0.089(3) Uani 1 1 d . . . . .
F48 F 0.8708(8) 0.9771(8) 0.2840(5) 0.123(5) 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
Yb1 O9 2.246(5) . ?
Yb1 O1 2.249(5) . ?
Yb1 O6 2.266(6) . ?
Yb1 O5 2.272(6) . ?
Yb1 O4 2.280(5) . ?
Yb1 O3 2.326(5) . ?
Yb1 O2 2.349(6) . ?
Yb1 N1 2.541(6) . ?
Yb1 C9 3.198(8) . ?
Yb2 O31 2.235(5) . ?
Yb2 O34 2.256(6) . ?
Yb2 O36 2.259(6) . ?
Yb2 O33 2.273(5) . ?
Yb2 O32 2.321(6) . ?
Yb2 O35 2.342(5) . ?
Yb2 N2 2.472(6) . ?
Yb2 N3 2.509(6) . ?
O1 C2 1.264(10) . ?
O2 C4 1.231(10) . ?
O3 C7 1.248(10) . ?
O4 C9 1.250(11) . ?
O5 C12 1.255(10) . ?
O6 C14 1.241(10) . ?
O9 N4 1.322(8) . ?
O31 C32 1.255(11) . ?
O32 C34 1.266(11) . ?
O33 C37 1.263(10) . ?
O34 C39 1.263(11) . ?
O35 C42 1.241(10) . ?
O36 C44 1.253(10) . ?
N1 C19 1.336(9) . ?
N1 C16 1.348(10) . ?
N2 C19 1.330(9) . ?
N2 C18 1.356(9) . ?
N3 C20 1.320(9) . ?
N3 C21 1.328(10) . ?
N4 C23 1.359(10) . ?
N4 C20 1.374(9) . ?
C1 F2 1.306(13) . ?
C1 F1 1.315(13) . ?
C1 F3 1.342(11) . ?
C1 C2 1.526(13) . ?
C2 C3 1.377(13) . ?
C3 C4 1.411(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.516(13) . ?
C5 F6 1.28(2) . ?
C5 F6B 1.29(2) . ?
C5 F5B 1.30(2) . ?
C5 F5 1.30(2) . ?
C5 F4B 1.41(2) . ?
C5 F4 1.44(2) . ?
C6 F9 1.315(14) . ?
C6 F7 1.321(15) . ?
C6 F8 1.331(15) . ?
C6 C7 1.553(13) . ?
C7 C8 1.384(13) . ?
C8 C9 1.393(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.533(14) . ?
C10 F11 1.259(15) . ?
C10 F10 1.314(15) . ?
C10 F12 1.35(2) . ?
C11 F14 1.308(13) . ?
C11 F15 1.320(14) . ?
C11 F13 1.332(13) . ?
C11 C12 1.528(12) . ?
C12 C13 1.382(14) . ?
C13 C14 1.406(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.536(15) . ?
C15 F16 1.278(17) . ?
C15 F18 1.289(14) . ?
C15 F17 1.297(17) . ?
C16 C17 1.364(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.496(10) . ?
C21 C22 1.397(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(11) . ?
C22 C24 1.492(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 F33 1.295(13) . ?
C31 F31 1.310(11) . ?
C31 F32 1.317(14) . ?
C31 C32 1.538(12) . ?
C32 C33 1.382(13) . ?
C33 C34 1.383(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.510(14) . ?
C35 F36 1.314(17) . ?
C35 F34 1.334(12) . ?
C35 F35 1.335(15) . ?
C36 F38B 1.274(12) . ?
C36 F38 1.283(10) . ?
C36 F37 1.301(11) . ?
C36 F39B 1.345(14) . ?
C36 F37B 1.432(12) . ?
C36 F39 1.435(11) . ?
C36 C37 1.531(12) . ?
C37 C38 1.369(13) . ?
C38 C39 1.382(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.510(15) . ?
C40 F41B 1.315(14) . ?
C40 F42 1.318(12) . ?
C40 F40B 1.331(15) . ?
C40 F41 1.336(12) . ?
C40 F42B 1.347(14) . ?
C40 F40 1.359(13) . ?
C41 F44B 1.28(2) . ?
C41 F44 1.282(19) . ?
C41 F45 1.31(2) . ?
C41 F43B 1.38(3) . ?
C41 F45B 1.39(3) . ?
C41 F43 1.39(2) . ?
C41 C42 1.528(13) . ?
C42 C43 1.384(12) . ?
C43 C44 1.395(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.521(14) . ?
C45 F47 1.329(12) . ?
C45 F48 1.319(18) . ?
C45 F46 1.352(17) . ?

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
O9 Yb1 O1 140.60(19) . . ?
O9 Yb1 O6 90.0(2) . . ?
O1 Yb1 O6 96.0(2) . . ?
O9 Yb1 O5 70.89(18) . . ?
O1 Yb1 O5 148.23(19) . . ?
O6 Yb1 O5 75.9(2) . . ?
O9 Yb1 O4 104.7(2) . . ?
O1 Yb1 O4 90.0(2) . . ?
O6 Yb1 O4 148.4(2) . . ?
O5 Yb1 O4 82.6(2) . . ?
O9 Yb1 O3 75.74(19) . . ?
O1 Yb1 O3 74.4(2) . . ?
O6 Yb1 O3 139.3(2) . . ?
O5 Yb1 O3 131.0(2) . . ?
O4 Yb1 O3 72.2(2) . . ?
O9 Yb1 O2 145.30(19) . . ?
O1 Yb1 O2 73.4(2) . . ?
O6 Yb1 O2 76.3(2) . . ?
O5 Yb1 O2 74.86(19) . . ?
O4 Yb1 O2 75.8(2) . . ?
O3 Yb1 O2 134.0(2) . . ?
O9 Yb1 N1 69.48(19) . . ?
O1 Yb1 N1 75.8(2) . . ?
O6 Yb1 N1 71.2(2) . . ?
O5 Yb1 N1 127.54(19) . . ?
O4 Yb1 N1 140.1(2) . . ?
O3 Yb1 N1 68.1(2) . . ?
O2 Yb1 N1 131.9(2) . . ?
O9 Yb1 C9 109.6(2) . . ?
O1 Yb1 C9 75.3(2) . . ?
O6 Yb1 C9 158.0(2) . . ?
O5 Yb1 C9 100.7(2) . . ?
O4 Yb1 C9 18.1(2) . . ?
O3 Yb1 C9 58.6(2) . . ?
O2 Yb1 C9 81.8(2) . . ?
N1 Yb1 C9 124.2(2) . . ?
O31 Yb2 O34 85.5(2) . . ?
O31 Yb2 O36 95.7(2) . . ?
O34 Yb2 O36 150.6(2) . . ?
O31 Yb2 O33 145.5(2) . . ?
O34 Yb2 O33 76.5(2) . . ?
O36 Yb2 O33 86.63(19) . . ?
O31 Yb2 O32 74.0(2) . . ?
O34 Yb2 O32 77.6(2) . . ?
O36 Yb2 O32 74.6(2) . . ?
O33 Yb2 O32 73.6(2) . . ?
O31 Yb2 O35 72.8(2) . . ?
O34 Yb2 O35 134.7(2) . . ?
O36 Yb2 O35 72.6(2) . . ?
O33 Yb2 O35 139.3(2) . . ?
O32 Yb2 O35 129.9(2) . . ?
O31 Yb2 N2 136.5(2) . . ?
O34 Yb2 N2 104.1(2) . . ?
O36 Yb2 N2 95.1(2) . . ?
O33 Yb2 N2 77.1(2) . . ?
O32 Yb2 N2 149.3(2) . . ?
O35 Yb2 N2 70.6(2) . . ?
O31 Yb2 N3 81.4(2) . . ?
O34 Yb2 N3 70.6(2) . . ?
O36 Yb2 N3 138.8(2) . . ?
O33 Yb2 N3 118.4(2) . . ?
O32 Yb2 N3 140.9(2) . . ?
O35 Yb2 N3 67.2(2) . . ?
N2 Yb2 N3 63.2(2) . . ?
C2 O1 Yb1 135.9(5) . . ?
C4 O2 Yb1 134.2(6) . . ?
C7 O3 Yb1 127.0(6) . . ?
C9 O4 Yb1 127.4(5) . . ?
C12 O5 Yb1 129.9(5) . . ?
C14 O6 Yb1 132.2(6) . . ?
N4 O9 Yb1 129.2(4) . . ?
C32 O31 Yb2 136.7(5) . . ?
C34 O32 Yb2 133.8(6) . . ?
C37 O33 Yb2 129.9(5) . . ?
C39 O34 Yb2 132.8(6) . . ?
C42 O35 Yb2 130.0(5) . . ?
C44 O36 Yb2 131.1(5) . . ?
C19 N1 C16 115.5(6) . . ?
C19 N1 Yb1 127.0(5) . . ?
C16 N1 Yb1 116.0(5) . . ?
C19 N2 C18 116.4(6) . . ?
C19 N2 Yb2 123.3(5) . . ?
C18 N2 Yb2 119.5(5) . . ?
C20 N3 C21 120.6(6) . . ?
C20 N3 Yb2 117.7(5) . . ?
C21 N3 Yb2 116.9(5) . . ?
O9 N4 C23 116.6(6) . . ?
O9 N4 C20 122.9(6) . . ?
C23 N4 C20 120.4(6) . . ?
F2 C1 F1 109.1(11) . . ?
F2 C1 F3 105.6(8) . . ?
F1 C1 F3 107.5(9) . . ?
F2 C1 C2 110.8(9) . . ?
F1 C1 C2 110.2(8) . . ?
F3 C1 C2 113.4(9) . . ?
O1 C2 C3 127.5(8) . . ?
O1 C2 C1 112.8(8) . . ?
C3 C2 C1 119.7(8) . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O2 C4 C3 127.1(8) . . ?
O2 C4 C5 115.6(8) . . ?
C3 C4 C5 117.3(8) . . ?
F6B C5 F5B 112.0(13) . . ?
F6 C5 F5 113.8(14) . . ?
F6B C5 F4B 104.9(14) . . ?
F5B C5 F4B 97.9(13) . . ?
F6 C5 F4 103.2(13) . . ?
F5 C5 F4 101.4(12) . . ?
F6 C5 C4 115.4(10) . . ?
F6B C5 C4 117.8(11) . . ?
F5B C5 C4 111.0(10) . . ?
F5 C5 C4 110.9(10) . . ?
F4B C5 C4 111.2(10) . . ?
F4 C5 C4 110.9(10) . . ?
F9 C6 F7 108.9(10) . . ?
F9 C6 F8 107.6(11) . . ?
F7 C6 F8 107.0(12) . . ?
F9 C6 C7 113.1(10) . . ?
F7 C6 C7 110.7(9) . . ?
F8 C6 C7 109.3(8) . . ?
O3 C7 C8 127.4(8) . . ?
O3 C7 C6 113.2(9) . . ?
C8 C7 C6 119.3(9) . . ?
C7 C8 C9 118.1(8) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
O4 C9 C8 129.5(8) . . ?
O4 C9 C10 112.6(9) . . ?
C8 C9 C10 117.8(9) . . ?
O4 C9 Yb1 34.5(4) . . ?
C8 C9 Yb1 97.8(5) . . ?
C10 C9 Yb1 141.0(8) . . ?
F11 C10 F10 107.9(11) . . ?
F11 C10 F12 104.7(15) . . ?
F10 C10 F12 106.5(13) . . ?
F11 C10 C9 113.1(11) . . ?
F10 C10 C9 114.7(12) . . ?
F12 C10 C9 109.2(11) . . ?
F14 C11 F15 106.7(9) . . ?
F14 C11 F13 109.1(10) . . ?
F15 C11 F13 104.1(11) . . ?
F14 C11 C12 114.1(10) . . ?
F15 C11 C12 111.2(9) . . ?
F13 C11 C12 111.0(8) . . ?
O5 C12 C13 128.1(8) . . ?
O5 C12 C11 113.9(8) . . ?
C13 C12 C11 118.0(8) . . ?
C12 C13 C14 121.4(8) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
O6 C14 C13 126.9(9) . . ?
O6 C14 C15 115.0(9) . . ?
C13 C14 C15 118.1(8) . . ?
F16 C15 F18 108.8(13) . . ?
F16 C15 F17 104.8(13) . . ?
F18 C15 F17 105.2(14) . . ?
F16 C15 C14 112.2(12) . . ?
F18 C15 C14 113.6(9) . . ?
F17 C15 C14 111.5(12) . . ?
N1 C16 C17 123.1(7) . . ?
N1 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 117.0(7) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
N2 C18 C17 121.4(7) . . ?
N2 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N2 C19 N1 126.5(7) . . ?
N2 C19 C20 112.0(6) . . ?
N1 C19 C20 121.5(6) . . ?
N3 C20 N4 119.2(6) . . ?
N3 C20 C19 117.4(6) . . ?
N4 C20 C19 123.4(6) . . ?
N3 C21 C22 123.8(7) . . ?
N3 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 114.2(7) . . ?
C23 C22 C24 122.4(7) . . ?
C21 C22 C24 123.3(7) . . ?
N4 C23 C22 121.7(7) . . ?
N4 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F33 C31 F31 106.4(10) . . ?
F33 C31 F32 109.9(10) . . ?
F31 C31 F32 105.9(9) . . ?
F33 C31 C32 114.2(9) . . ?
F31 C31 C32 110.7(7) . . ?
F32 C31 C32 109.4(9) . . ?
O31 C32 C33 127.6(8) . . ?
O31 C32 C31 111.5(8) . . ?
C33 C32 C31 120.8(8) . . ?
C32 C33 C34 120.7(9) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
O32 C34 C33 127.1(8) . . ?
O32 C34 C35 113.7(8) . . ?
C33 C34 C35 119.2(8) . . ?
F36 C35 F34 107.7(11) . . ?
F36 C35 F35 107.7(12) . . ?
F34 C35 F35 104.6(10) . . ?
F36 C35 C34 111.7(10) . . ?
F34 C35 C34 114.2(9) . . ?
F35 C35 C34 110.5(10) . . ?
F38 C36 F37 114.6(11) . . ?
F38B C36 F39B 109.9(13) . . ?
F38B C36 F37B 103.4(9) . . ?
F39B C36 F37B 98.5(11) . . ?
F38 C36 F39 100.6(7) . . ?
F37 C36 F39 101.8(9) . . ?
F38B C36 C37 122.1(11) . . ?
F38 C36 C37 116.6(8) . . ?
F37 C36 C37 115.1(11) . . ?
F39B C36 C37 114.7(17) . . ?
F37B C36 C37 104.5(9) . . ?
F39 C36 C37 105.1(8) . . ?
O33 C37 C38 129.4(8) . . ?
O33 C37 C36 114.8(7) . . ?
C38 C37 C36 115.8(7) . . ?
C37 C38 C39 121.4(8) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
O34 C39 C38 127.3(9) . . ?
O34 C39 C40 114.2(8) . . ?
C38 C39 C40 118.4(8) . . ?
F41B C40 F40B 108.2(15) . . ?
F42 C40 F41 117.1(15) . . ?
F41B C40 F42B 114.2(17) . . ?
F40B C40 F42B 97(2) . . ?
F42 C40 F40 95.7(12) . . ?
F41 C40 F40 101.8(11) . . ?
F41B C40 C39 124.8(16) . . ?
F42 C40 C39 117.9(10) . . ?
F40B C40 C39 103.9(14) . . ?
F41 C40 C39 114.0(10) . . ?
F42B C40 C39 105.0(14) . . ?
F40 C40 C39 106.1(10) . . ?
F44 C41 F45 112.4(14) . . ?
F44B C41 F43B 110.3(16) . . ?
F44B C41 F45B 106.6(15) . . ?
F43B C41 F45B 98.0(14) . . ?
F44 C41 F43 100.7(13) . . ?
F45 C41 F43 107.1(13) . . ?
F44B C41 C42 119.1(14) . . ?
F44 C41 C42 115.6(11) . . ?
F45 C41 C42 113.0(12) . . ?
F43B C41 C42 108.5(12) . . ?
F45B C41 C42 112.3(11) . . ?
F43 C41 C42 106.7(11) . . ?
O35 C42 C43 127.4(8) . . ?
O35 C42 C41 114.0(8) . . ?
C43 C42 C41 118.5(8) . . ?
C42 C43 C44 119.1(8) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
O36 C44 C43 128.2(8) . . ?
O36 C44 C45 114.4(8) . . ?
C43 C44 C45 117.4(8) . . ?
F47 C45 F48 107.4(11) . . ?
F47 C45 F46 107.7(12) . . ?
F48 C45 F46 106.4(11) . . ?
F47 C45 C44 114.9(9) . . ?
F48 C45 C44 110.3(12) . . ?
F46 C45 C44 109.6(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O9 N4 C23 -128.5(6) . . . . ?
Yb1 O9 N4 C20 52.3(9) . . . . ?
Yb1 O1 C2 C3 14.3(15) . . . . ?
Yb1 O1 C2 C1 -165.0(6) . . . . ?
F2 C1 C2 O1 -57.3(11) . . . . ?
F1 C1 C2 O1 63.6(12) . . . . ?
F3 C1 C2 O1 -175.9(9) . . . . ?
F2 C1 C2 C3 123.3(10) . . . . ?
F1 C1 C2 C3 -115.8(11) . . . . ?
F3 C1 C2 C3 4.7(14) . . . . ?
O1 C2 C3 C4 -0.9(16) . . . . ?
C1 C2 C3 C4 178.4(9) . . . . ?
Yb1 O2 C4 C3 -1.3(15) . . . . ?
Yb1 O2 C4 C5 177.4(6) . . . . ?
C2 C3 C4 O2 -5.2(16) . . . . ?
C2 C3 C4 C5 176.2(9) . . . . ?
O2 C4 C5 F6 -24.4(17) . . . . ?
C3 C4 C5 F6 154.3(14) . . . . ?
O2 C4 C5 F6B 145.7(14) . . . . ?
C3 C4 C5 F6B -35.5(18) . . . . ?
O2 C4 C5 F5B -83.2(15) . . . . ?
C3 C4 C5 F5B 95.6(14) . . . . ?
O2 C4 C5 F5 106.9(13) . . . . ?
C3 C4 C5 F5 -74.4(15) . . . . ?
O2 C4 C5 F4B 24.6(14) . . . . ?
C3 C4 C5 F4B -156.6(12) . . . . ?
O2 C4 C5 F4 -141.3(11) . . . . ?
C3 C4 C5 F4 37.5(13) . . . . ?
Yb1 O3 C7 C8 -32.2(13) . . . . ?
Yb1 O3 C7 C6 151.6(7) . . . . ?
F9 C6 C7 O3 -167.0(10) . . . . ?
F7 C6 C7 O3 70.4(12) . . . . ?
F8 C6 C7 O3 -47.2(13) . . . . ?
F9 C6 C7 C8 16.5(15) . . . . ?
F7 C6 C7 C8 -106.1(11) . . . . ?
F8 C6 C7 C8 136.4(11) . . . . ?
O3 C7 C8 C9 -3.0(15) . . . . ?
C6 C7 C8 C9 173.0(9) . . . . ?
Yb1 O4 C9 C8 26.8(14) . . . . ?
Yb1 O4 C9 C10 -151.7(8) . . . . ?
C7 C8 C9 O4 6.3(15) . . . . ?
C7 C8 C9 C10 -175.2(10) . . . . ?
C7 C8 C9 Yb1 21.2(9) . . . . ?
O4 C9 C10 F11 -53.3(17) . . . . ?
C8 C9 C10 F11 127.9(13) . . . . ?
Yb1 C9 C10 F11 -78.6(18) . . . . ?
O4 C9 C10 F10 -177.7(12) . . . . ?
C8 C9 C10 F10 3.5(18) . . . . ?
Yb1 C9 C10 F10 157.0(10) . . . . ?
O4 C9 C10 F12 62.9(14) . . . . ?
C8 C9 C10 F12 -115.9(13) . . . . ?
Yb1 C9 C10 F12 37.6(18) . . . . ?
Yb1 O5 C12 C13 21.6(13) . . . . ?
Yb1 O5 C12 C11 -160.9(6) . . . . ?
F14 C11 C12 O5 164.7(9) . . . . ?
F15 C11 C12 O5 -74.5(11) . . . . ?
F13 C11 C12 O5 40.9(13) . . . . ?
F14 C11 C12 C13 -17.6(14) . . . . ?
F15 C11 C12 C13 103.3(11) . . . . ?
F13 C11 C12 C13 -141.4(10) . . . . ?
O5 C12 C13 C14 -0.6(15) . . . . ?
C11 C12 C13 C14 -178.0(9) . . . . ?
Yb1 O6 C14 C13 -11.3(14) . . . . ?
Yb1 O6 C14 C15 168.1(8) . . . . ?
C12 C13 C14 O6 -5.1(16) . . . . ?
C12 C13 C14 C15 175.5(10) . . . . ?
O6 C14 C15 F16 -121.4(13) . . . . ?
C13 C14 C15 F16 58.1(16) . . . . ?
O6 C14 C15 F18 2.5(17) . . . . ?
C13 C14 C15 F18 -178.0(12) . . . . ?
O6 C14 C15 F17 121.3(13) . . . . ?
C13 C14 C15 F17 -59.2(16) . . . . ?
C19 N1 C16 C17 3.1(11) . . . . ?
Yb1 N1 C16 C17 -164.3(6) . . . . ?
N1 C16 C17 C18 -1.2(12) . . . . ?
C19 N2 C18 C17 2.9(11) . . . . ?
Yb2 N2 C18 C17 -167.6(6) . . . . ?
C16 C17 C18 N2 -2.0(12) . . . . ?
C18 N2 C19 N1 -0.8(11) . . . . ?
Yb2 N2 C19 N1 169.3(5) . . . . ?
C18 N2 C19 C20 178.8(6) . . . . ?
Yb2 N2 C19 C20 -11.2(8) . . . . ?
C16 N1 C19 N2 -2.1(11) . . . . ?
Yb1 N1 C19 N2 163.7(5) . . . . ?
C16 N1 C19 C20 178.3(6) . . . . ?
Yb1 N1 C19 C20 -15.9(9) . . . . ?
C21 N3 C20 N4 3.5(10) . . . . ?
Yb2 N3 C20 N4 -151.2(5) . . . . ?
C21 N3 C20 C19 -178.9(7) . . . . ?
Yb2 N3 C20 C19 26.4(8) . . . . ?
O9 N4 C20 N3 176.8(6) . . . . ?
C23 N4 C20 N3 -2.3(10) . . . . ?
O9 N4 C20 C19 -0.7(11) . . . . ?
C23 N4 C20 C19 -179.8(7) . . . . ?
N2 C19 C20 N3 -10.5(9) . . . . ?
N1 C19 C20 N3 169.1(6) . . . . ?
N2 C19 C20 N4 166.9(6) . . . . ?
N1 C19 C20 N4 -13.4(11) . . . . ?
C20 N3 C21 C22 -3.1(12) . . . . ?
Yb2 N3 C21 C22 151.8(7) . . . . ?
N3 C21 C22 C23 1.4(13) . . . . ?
N3 C21 C22 C24 -177.8(8) . . . . ?
O9 N4 C23 C22 -178.5(8) . . . . ?
C20 N4 C23 C22 0.7(12) . . . . ?
C21 C22 C23 N4 -0.2(13) . . . . ?
C24 C22 C23 N4 179.0(8) . . . . ?
Yb2 O31 C32 C33 -5.5(16) . . . . ?
Yb2 O31 C32 C31 172.6(6) . . . . ?
F33 C31 C32 O31 163.2(11) . . . . ?
F31 C31 C32 O31 43.2(12) . . . . ?
F32 C31 C32 O31 -73.2(11) . . . . ?
F33 C31 C32 C33 -18.5(16) . . . . ?
F31 C31 C32 C33 -138.6(10) . . . . ?
F32 C31 C32 C33 105.1(12) . . . . ?
O31 C32 C33 C34 2.7(17) . . . . ?
C31 C32 C33 C34 -175.2(10) . . . . ?
Yb2 O32 C34 C33 0.4(16) . . . . ?
Yb2 O32 C34 C35 179.6(8) . . . . ?
C32 C33 C34 O32 -0.3(17) . . . . ?
C32 C33 C34 C35 -179.5(10) . . . . ?
O32 C34 C35 F36 -64.4(14) . . . . ?
C33 C34 C35 F36 114.9(12) . . . . ?
O32 C34 C35 F34 173.0(10) . . . . ?
C33 C34 C35 F34 -7.7(17) . . . . ?
O32 C34 C35 F35 55.5(14) . . . . ?
C33 C34 C35 F35 -125.2(12) . . . . ?
Yb2 O33 C37 C38 16.3(14) . . . . ?
Yb2 O33 C37 C36 -162.5(5) . . . . ?
F38B C36 C37 O33 131.5(12) . . . . ?
F38 C36 C37 O33 -153.2(9) . . . . ?
F37 C36 C37 O33 -14.7(13) . . . . ?
F39B C36 C37 O33 -5.5(15) . . . . ?
F37B C36 C37 O33 -112.1(10) . . . . ?
F39 C36 C37 O33 96.4(9) . . . . ?
F38B C36 C37 C38 -47.5(14) . . . . ?
F38 C36 C37 C38 27.8(13) . . . . ?
F37 C36 C37 C38 166.3(10) . . . . ?
F39B C36 C37 C38 175.5(13) . . . . ?
F37B C36 C37 C38 68.9(11) . . . . ?
F39 C36 C37 C38 -82.6(10) . . . . ?
O33 C37 C38 C39 -0.9(17) . . . . ?
C36 C37 C38 C39 177.8(9) . . . . ?
Yb2 O34 C39 C38 -5.5(16) . . . . ?
Yb2 O34 C39 C40 171.6(6) . . . . ?
C37 C38 C39 O34 -4.9(17) . . . . ?
C37 C38 C39 C40 178.0(10) . . . . ?
O34 C39 C40 F41B -58(2) . . . . ?
C38 C39 C40 F41B 119.7(19) . . . . ?
O34 C39 C40 F42 -174.1(13) . . . . ?
C38 C39 C40 F42 3.3(18) . . . . ?
O34 C39 C40 F40B 66.7(17) . . . . ?
C38 C39 C40 F40B -115.9(17) . . . . ?
O34 C39 C40 F41 42.8(15) . . . . ?
C38 C39 C40 F41 -139.8(13) . . . . ?
O34 C39 C40 F42B 167.6(17) . . . . ?
C38 C39 C40 F42B -15.0(19) . . . . ?
O34 C39 C40 F40 -68.5(12) . . . . ?
C38 C39 C40 F40 108.9(12) . . . . ?
Yb2 O35 C42 C43 21.5(13) . . . . ?
Yb2 O35 C42 C41 -160.5(7) . . . . ?
F44B C41 C42 O35 -167.1(17) . . . . ?
F44 C41 C42 O35 26.2(19) . . . . ?
F45 C41 C42 O35 157.7(13) . . . . ?
F43B C41 C42 O35 65.7(15) . . . . ?
F45B C41 C42 O35 -41.5(17) . . . . ?
F43 C41 C42 O35 -84.8(12) . . . . ?
F44B C41 C42 C43 11(2) . . . . ?
F44 C41 C42 C43 -155.5(15) . . . . ?
F45 C41 C42 C43 -24.0(18) . . . . ?
F43B C41 C42 C43 -116.1(14) . . . . ?
F45B C41 C42 C43 136.8(15) . . . . ?
F43 C41 C42 C43 93.5(13) . . . . ?
O35 C42 C43 C44 7.2(15) . . . . ?
C41 C42 C43 C44 -170.8(10) . . . . ?
Yb2 O36 C44 C43 -22.8(15) . . . . ?
Yb2 O36 C44 C45 158.9(8) . . . . ?
C42 C43 C44 O36 -7.3(16) . . . . ?
C42 C43 C44 C45 170.9(11) . . . . ?
O36 C44 C45 F47 -178.5(11) . . . . ?
C43 C44 C45 F47 3.1(18) . . . . ?
O36 C44 C45 F48 -56.9(13) . . . . ?
C43 C44 C45 F48 124.7(11) . . . . ?
O36 C44 C45 F46 60.0(15) . . . . ?
C43 C44 C45 F46 -118.4(11) . . . . ?

#------------------------------------------------------------------------------#
#                                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_HD396m2
_database_code_depnum_ccdc_archive 'CCDC 2482208'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 10 mars 2022                                             #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C93 H92 Dy2 F42 N4 O13'
_chemical_formula_sum            'C93 H92 Dy2 F42 N4 O13'
_chemical_formula_weight         2596.70
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.373(3)
_cell_length_b                   21.863(3)
_cell_length_c                   23.974(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10678(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4004
_cell_measurement_theta_min      2.2786
_cell_measurement_theta_max      19.3184
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0238765
_diffrn_orient_matrix_UB_21      -0.0240225
_diffrn_orient_matrix_UB_31      -0.0355266
_diffrn_orient_matrix_UB_12      0.0399614
_diffrn_orient_matrix_UB_22      0.0128666
_diffrn_orient_matrix_UB_32      0.0181568
_diffrn_orient_matrix_UB_13      0.0003889
_diffrn_orient_matrix_UB_23      -0.0344311
_diffrn_orient_matrix_UB_33      0.0235432


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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5168
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.521
_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  0.692
_exptl_absorpt_correction_T_max  0.927

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      281                                        #
# Total length of scans      :   281.00 (deg.)                                 #
# Rotation speed             :    60.00 sec./deg.                              #
# Total exposition time      :      4 h  41.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   60.0  1.00    35.0    94   94.0  344.0  253.8   71.5   24.3 150.0 #
#  2 Omega   60.0  1.00    35.0    93   93.0  344.0  347.0   88.1  -36.3 150.0 #
#  3 Omega   60.0  1.00    35.0    94   94.0  345.4  344.6  222.9  -30.8 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_reflns_av_uneti/neti     0.2365
_diffrn_reflns_av_r_equivalents  0.1542
_diffrn_reflns_number            71582
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             24154
_reflns_number_gt                11607
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.994

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

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.0589P)²] 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         24154
_refine_ls_number_parameters     1409
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
Flack x determined using 3133 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(9)

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.45150(4) 0.65631(4) 0.78068(3) 0.0289(2) Uani 1 1 d . . . . .
Dy2 Dy 0.78469(4) 0.68573(4) 0.71112(4) 0.0308(2) Uani 1 1 d . . . . .
O1 O 0.4531(7) 0.7513(5) 0.8220(5) 0.042(3) Uani 1 1 d . . . . .
O2 O 0.5431(6) 0.6546(5) 0.8422(4) 0.035(3) Uani 1 1 d . . . . .
O3 O 0.4362(6) 0.5770(5) 0.8394(5) 0.036(3) Uani 1 1 d . . . . .
O4 O 0.3444(5) 0.6705(5) 0.8130(5) 0.036(3) Uani 1 1 d . . . . .
O5 O 0.4207(5) 0.7022(5) 0.7008(5) 0.032(3) Uani 1 1 d . . . . .
O6 O 0.3897(6) 0.5818(6) 0.7293(5) 0.036(3) Uani 1 1 d . . . . .
O7 O 0.5253(6) 0.5966(5) 0.7294(5) 0.039(3) Uani 1 1 d . . . . .
O71 O 0.7803(6) 0.7528(5) 0.6378(5) 0.034(3) Uani 1 1 d . . . . .
O72 O 0.7102(6) 0.6412(5) 0.6451(5) 0.036(3) Uani 1 1 d . . . . .
O73 O 0.8173(6) 0.6599(5) 0.7982(5) 0.043(3) Uani 1 1 d . . . . .
O74 O 0.8000(6) 0.7780(5) 0.7596(5) 0.034(3) Uani 1 1 d . . . . .
O75 O 0.8235(6) 0.5902(5) 0.6952(5) 0.043(4) Uani 1 1 d . . . . .
O76 O 0.8969(6) 0.7005(5) 0.6936(5) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.5553(7) 0.7176(6) 0.7383(5) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.6692(7) 0.7321(6) 0.7240(6) 0.036(4) Uani 1 1 d . . . . .
N3 N 0.6943(7) 0.6197(6) 0.7591(6) 0.032(4) Uani 1 1 d . . . . .
N4 N 0.5862(8) 0.5891(7) 0.7460(6) 0.031(4) Uani 1 1 d . . . . .
F1 F 0.3078(8) 0.8430(8) 0.9401(8) 0.132(6) Uani 1 1 d . U . . .
F2 F 0.3263(8) 0.8271(8) 0.8522(9) 0.124(6) Uani 1 1 d . U . . .
F3 F 0.3592(7) 0.7632(7) 0.9132(7) 0.097(5) Uani 1 1 d . U . . .
F4 F 0.3975(8) 0.9152(7) 0.9109(8) 0.126(6) Uani 1 1 d . U . . .
F5 F 0.4387(8) 0.8425(8) 0.9617(6) 0.105(5) Uani 1 1 d . U . . .
F6 F 0.4499(8) 0.8693(5) 0.8167(6) 0.087(4) Uani 1 1 d . . . . .
F7 F 0.5202(6) 0.8787(6) 0.8833(6) 0.083(4) Uani 1 1 d . . . . .
C1 C 0.3504(15) 0.8240(15) 0.9030(16) 0.101(6) Uani 1 1 d . U . . .
C2 C 0.4123(14) 0.8557(13) 0.9117(14) 0.089(5) Uani 1 1 d . U . . .
C3 C 0.4671(10) 0.8458(11) 0.8647(11) 0.062(5) Uani 1 1 d . U . . .
C4 C 0.4905(10) 0.7776(9) 0.8583(9) 0.047(5) Uani 1 1 d . U . . .
C5 C 0.5395(10) 0.7518(9) 0.8894(8) 0.040(5) Uani 1 1 d . . . . .
C6 C 0.5638(8) 0.6915(9) 0.8776(7) 0.028(4) Uani 1 1 d . . . . .
C7 C 0.6212(9) 0.6817(11) 0.9149(7) 0.042(5) Uani 1 1 d . . . . .
C8 C 0.6764(11) 0.7265(11) 0.8929(9) 0.060(7) Uani 1 1 d . . . . .
H8A H 0.718621 0.719037 0.912208 0.072 Uiso 1 1 calc R U . . .
H8B H 0.683048 0.721656 0.852199 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6493(10) 0.7913(10) 0.9068(9) 0.060(7) Uani 1 1 d . . . . .
H9A H 0.678984 0.813338 0.932616 0.072 Uiso 1 1 calc R U . . .
H9B H 0.643395 0.815958 0.872582 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5828(10) 0.7776(11) 0.9348(9) 0.063(7) Uani 1 1 d . . . . .
H10 H 0.563425 0.811775 0.957179 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6445(11) 0.6145(11) 0.9215(9) 0.068(8) Uani 1 1 d . . . . .
H11A H 0.652847 0.596811 0.884622 0.102 Uiso 1 1 calc R U . . .
H11B H 0.610369 0.590688 0.940495 0.102 Uiso 1 1 calc R U . . .
H11C H 0.684935 0.613451 0.943632 0.102 Uiso 1 1 calc R U . . .
C12 C 0.5973(11) 0.7159(11) 0.9682(8) 0.060(7) Uani 1 1 d . . . . .
C13 C 0.6522(12) 0.7246(12) 1.0145(8) 0.079(9) Uani 1 1 d . . . . .
H13A H 0.658615 0.685933 1.034475 0.119 Uiso 1 1 calc R U . . .
H13B H 0.638322 0.756295 1.040909 0.119 Uiso 1 1 calc R U . . .
H13C H 0.693448 0.736877 0.996774 0.119 Uiso 1 1 calc R U . . .
C14 C 0.5363(10) 0.6890(12) 0.9961(9) 0.075(7) Uani 1 1 d . . . . .
H14A H 0.544609 0.646222 1.006016 0.112 Uiso 1 1 calc R U . . .
H14B H 0.499128 0.691147 0.970188 0.112 Uiso 1 1 calc R U . . .
H14C H 0.526035 0.712373 1.029841 0.112 Uiso 1 1 calc R U . . .
F21 F 0.5159(7) 0.5087(7) 0.9340(7) 0.102(5) Uani 1 1 d D U . . .
F22 F 0.4639(8) 0.4975(6) 1.0164(5) 0.101(5) Uani 1 1 d D U . . .
F23 F 0.4365(9) 0.5715(5) 0.9614(6) 0.100(5) Uani 1 1 d D U . . .
F24 F 0.3496(7) 0.4818(6) 0.9615(5) 0.068(4) Uani 1 1 d D . . . .
F25 F 0.4272(6) 0.4145(5) 0.9414(5) 0.071(4) Uani 1 1 d D . . . .
F26 F 0.4490(6) 0.4605(5) 0.8432(5) 0.057(3) Uani 1 1 d D . . . .
F27 F 0.3469(5) 0.4433(5) 0.8578(4) 0.051(3) Uani 1 1 d D . . . .
C21 C 0.4581(14) 0.5132(11) 0.9601(10) 0.103(7) Uani 1 1 d D U . . .
C22 C 0.4097(10) 0.4735(9) 0.9318(8) 0.061(7) Uani 1 1 d D . . . .
C23 C 0.3982(8) 0.4818(8) 0.8699(7) 0.040(5) Uani 1 1 d D . . . .
C24 C 0.3830(9) 0.5475(7) 0.8511(7) 0.032(4) Uani 1 1 d D . . . .
C25 C 0.3203(7) 0.5703(8) 0.8514(7) 0.031(4) Uani 1 1 d D . . . .
C26 C 0.3056(8) 0.6330(8) 0.8347(7) 0.033(5) Uani 1 1 d D . . . .
C27 C 0.2332(8) 0.6416(8) 0.8402(7) 0.037(5) Uani 1 1 d D . . . .
C28 C 0.2024(9) 0.6033(7) 0.7935(7) 0.044(5) Uani 1 1 d D . . . .
H28A H 0.223440 0.611994 0.757113 0.052 Uiso 1 1 calc R U . . .
H28B H 0.154641 0.611204 0.790395 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2159(11) 0.5371(8) 0.8123(8) 0.056(6) Uani 1 1 d D . . . .
H29A H 0.174319 0.514655 0.818756 0.067 Uiso 1 1 calc R U . . .
H29B H 0.242120 0.514805 0.784121 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2541(8) 0.5444(8) 0.8664(7) 0.041(5) Uani 1 1 d D . . . .
H30 H 0.255206 0.507350 0.890790 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2099(9) 0.7083(7) 0.8408(8) 0.043(5) Uani 1 1 d D . . . .
H31A H 0.224747 0.728859 0.806767 0.064 Uiso 1 1 calc R U . . .
H31B H 0.228296 0.729190 0.873452 0.064 Uiso 1 1 calc R U . . .
H31C H 0.161894 0.709433 0.842674 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2195(8) 0.6018(8) 0.8927(7) 0.042(5) Uani 1 1 d D . . . .
C33 C 0.2531(9) 0.6250(9) 0.9458(7) 0.042(5) Uani 1 1 d D . . . .
H33A H 0.249561 0.593889 0.975052 0.064 Uiso 1 1 calc R U . . .
H33B H 0.231829 0.662762 0.958198 0.064 Uiso 1 1 calc R U . . .
H33C H 0.299562 0.633056 0.937973 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1456(9) 0.5935(11) 0.9059(9) 0.069(8) Uani 1 1 d D . . . .
H34A H 0.125994 0.633390 0.914213 0.104 Uiso 1 1 calc R U . . .
H34B H 0.140683 0.566516 0.938318 0.104 Uiso 1 1 calc R U . . .
H34C H 0.123467 0.575279 0.873679 0.104 Uiso 1 1 calc R U . . .
F41 F 0.2415(8) 0.8248(7) 0.6713(7) 0.115(5) Uani 1 1 d . U . . .
F42 F 0.2482(9) 0.7512(7) 0.6089(7) 0.126(6) Uani 1 1 d . U . . .
F43 F 0.2758(7) 0.7364(6) 0.6979(6) 0.094(5) Uani 1 1 d . U . . .
F44 F 0.3696(8) 0.8188(6) 0.6852(7) 0.103(5) Uani 1 1 d . . . . .
F45 F 0.3398(7) 0.8378(6) 0.5988(5) 0.080(4) Uani 1 1 d . . . . .
F46 F 0.3749(10) 0.7283(6) 0.5632(5) 0.108(6) Uani 1 1 d . . . . .
F47 F 0.4495(7) 0.7709(5) 0.6123(5) 0.074(4) Uani 1 1 d . . . . .
C41 C 0.2793(18) 0.7773(13) 0.6555(14) 0.098(6) Uani 1 1 d . U . . .
C42 C 0.3431(14) 0.7929(11) 0.6354(12) 0.072(5) Uani 1 1 d . U . . .
C43 C 0.3916(11) 0.7425(9) 0.6150(9) 0.048(4) Uani 1 1 d . U . . .
C44 C 0.3970(9) 0.6878(9) 0.6542(8) 0.040(4) Uani 1 1 d . U . . .
C45 C 0.3764(9) 0.6293(9) 0.6390(7) 0.037(5) Uani 1 1 d . . . . .
C46 C 0.3736(8) 0.5804(8) 0.6795(8) 0.029(4) Uani 1 1 d . . . . .
C47 C 0.3445(9) 0.5257(7) 0.6515(7) 0.032(4) Uani 1 1 d . . . . .
C48 C 0.2704(9) 0.5443(9) 0.6441(8) 0.044(5) Uani 1 1 d . . . . .
H48A H 0.243261 0.508590 0.633495 0.052 Uiso 1 1 calc R U . . .
H48B H 0.252580 0.562416 0.678814 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2729(11) 0.5930(9) 0.5957(7) 0.047(6) Uani 1 1 d . . . . .
H49A H 0.251158 0.577429 0.561583 0.056 Uiso 1 1 calc R U . . .
H49B H 0.251872 0.631832 0.607062 0.056 Uiso 1 1 calc R U . . .
C50 C 0.3464(11) 0.6013(9) 0.5866(8) 0.045(6) Uani 1 1 d . . . . .
H50 H 0.358254 0.622630 0.551137 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3554(9) 0.4677(8) 0.6815(8) 0.042(5) Uani 1 1 d . . . . .
H51A H 0.340285 0.471869 0.720125 0.064 Uiso 1 1 calc R U . . .
H51B H 0.402338 0.457799 0.681258 0.064 Uiso 1 1 calc R U . . .
H51C H 0.330872 0.434859 0.663090 0.064 Uiso 1 1 calc R U . . .
C52 C 0.3726(10) 0.5346(9) 0.5912(8) 0.042(5) Uani 1 1 d . . . . .
C53 C 0.4459(9) 0.5299(8) 0.5894(7) 0.036(5) Uani 1 1 d . . . . .
H53A H 0.461345 0.538706 0.551518 0.053 Uiso 1 1 calc R U . . .
H53B H 0.459296 0.488446 0.600018 0.053 Uiso 1 1 calc R U . . .
H53C H 0.465083 0.559457 0.615454 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3444(11) 0.4920(9) 0.5481(8) 0.057(6) Uani 1 1 d . . . . .
H54A H 0.363474 0.451170 0.552790 0.085 Uiso 1 1 calc R U . . .
H54B H 0.354610 0.507410 0.510733 0.085 Uiso 1 1 calc R U . . .
H54C H 0.296645 0.489639 0.552768 0.085 Uiso 1 1 calc R U . . .
C61 C 0.5442(8) 0.7779(7) 0.7265(6) 0.029(4) Uani 1 1 d . . . . .
H61 H 0.500624 0.793479 0.727119 0.035 Uiso 1 1 calc R U . . .
C62 C 0.5946(8) 0.8154(8) 0.7141(7) 0.034(4) Uani 1 1 d . . . . .
H62 H 0.587044 0.857336 0.705786 0.041 Uiso 1 1 calc R U . . .
C63 C 0.6580(9) 0.7915(7) 0.7137(7) 0.034(4) Uani 1 1 d . . . . .
H63 H 0.693949 0.817793 0.705881 0.041 Uiso 1 1 calc R U . . .
C64 C 0.6160(8) 0.6982(8) 0.7355(6) 0.025(4) Uani 1 1 d . . . . .
C65 C 0.6346(9) 0.6331(8) 0.7480(7) 0.030(4) Uani 1 1 d . . . . .
C66 C 0.7131(9) 0.5632(8) 0.7725(8) 0.042(5) Uani 1 1 d . . . . .
H66 H 0.757845 0.555069 0.780679 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6675(10) 0.5165(9) 0.7743(11) 0.066(7) Uani 1 1 d D . . . .
C68 C 0.6035(10) 0.5313(9) 0.7598(8) 0.047(6) Uani 1 1 d . . . . .
H68 H 0.571074 0.500096 0.759522 0.056 Uiso 1 1 calc R U . . .
C69 C 0.687(2) 0.4543(18) 0.802(3) 0.047(9) Uani 0.56(8) 1 d D U P A 1
H69A H 0.734625 0.453642 0.808435 0.071 Uiso 0.56(8) 1 calc R U P A 1
H69B H 0.663934 0.449529 0.837298 0.071 Uiso 0.56(8) 1 calc R U P A 1
H69C H 0.675284 0.420578 0.776751 0.071 Uiso 0.56(8) 1 calc R U P A 1
C69B C 0.685(3) 0.4470(12) 0.773(4) 0.047(9) Uani 0.44(8) 1 d D U P A 2
H69D H 0.731428 0.441649 0.783853 0.071 Uiso 0.44(8) 1 calc R U P A 2
H69E H 0.657133 0.424656 0.799010 0.071 Uiso 0.44(8) 1 calc R U P A 2
H69F H 0.678931 0.431060 0.735144 0.071 Uiso 0.44(8) 1 calc R U P A 2
F71 F 0.9128(7) 0.8905(7) 0.5807(8) 0.112(6) Uani 1 1 d . U . . .
F72 F 0.8887(7) 0.7967(7) 0.5668(6) 0.087(4) Uani 1 1 d . U . . .
F73 F 0.8884(6) 0.8332(6) 0.6475(5) 0.073(4) Uani 1 1 d . U . . .
F74 F 0.7777(6) 0.8825(4) 0.6400(4) 0.050(3) Uani 1 1 d . . . . .
F75 F 0.8007(6) 0.9152(4) 0.5556(5) 0.054(3) Uani 1 1 d . . . . .
F76 F 0.7753(6) 0.8086(5) 0.5101(4) 0.054(3) Uani 1 1 d . . . . .
F77 F 0.6954(5) 0.8483(5) 0.5585(4) 0.046(3) Uani 1 1 d . . . . .
C71 C 0.8731(12) 0.8480(12) 0.5971(10) 0.060(5) Uani 1 1 d . U . . .
C72 C 0.8009(10) 0.8648(9) 0.5900(8) 0.045(4) Uani 1 1 d . U . . .
C73 C 0.7546(10) 0.8198(9) 0.5621(8) 0.041(4) Uani 1 1 d . U . . .
C74 C 0.7435(10) 0.7590(8) 0.5944(8) 0.039(4) Uani 1 1 d . U . . .
C75 C 0.6999(10) 0.7191(8) 0.5768(8) 0.039(5) Uani 1 1 d . . . . .
C76 C 0.6846(9) 0.6618(9) 0.6008(8) 0.038(5) Uani 1 1 d . . . . .
C77 C 0.6293(11) 0.6325(9) 0.5696(8) 0.045(5) Uani 1 1 d . . . . .
C78 C 0.5695(10) 0.6724(9) 0.5823(8) 0.052(6) Uani 1 1 d . . . . .
H78A H 0.565244 0.679797 0.622844 0.062 Uiso 1 1 calc R U . . .
H78B H 0.528745 0.653104 0.568384 0.062 Uiso 1 1 calc R U . . .
C79 C 0.5840(11) 0.7334(9) 0.5504(8) 0.052(6) Uani 1 1 d . . . . .
H79A H 0.551566 0.740526 0.520342 0.062 Uiso 1 1 calc R U . . .
H79B H 0.583892 0.768884 0.576082 0.062 Uiso 1 1 calc R U . . .
C80 C 0.6537(11) 0.7219(10) 0.5261(9) 0.051(6) Uani 1 1 d . . . . .
H80 H 0.667497 0.750188 0.495505 0.061 Uiso 1 1 calc R U . . .
C81 C 0.6194(10) 0.5639(8) 0.5809(8) 0.047(5) Uani 1 1 d . . . . .
H81A H 0.614206 0.557175 0.621060 0.070 Uiso 1 1 calc R U . . .
H81B H 0.657634 0.541084 0.567406 0.070 Uiso 1 1 calc R U . . .
H81C H 0.579949 0.549681 0.561379 0.070 Uiso 1 1 calc R U . . .
C82 C 0.6460(11) 0.6533(10) 0.5092(8) 0.050(6) Uani 1 1 d . . . . .
C83 C 0.5926(12) 0.6394(10) 0.4659(8) 0.062(7) Uani 1 1 d . . . . .
H83A H 0.588824 0.595073 0.460880 0.093 Uiso 1 1 calc R U . . .
H83B H 0.604287 0.658485 0.430233 0.093 Uiso 1 1 calc R U . . .
H83C H 0.550525 0.655871 0.478844 0.093 Uiso 1 1 calc R U . . .
C84 C 0.7113(12) 0.6266(10) 0.4877(9) 0.068(7) Uani 1 1 d . . . . .
H84A H 0.747528 0.641842 0.510738 0.102 Uiso 1 1 calc R U . . .
H84B H 0.718096 0.639215 0.448894 0.102 Uiso 1 1 calc R U . . .
H84C H 0.709790 0.581890 0.489799 0.102 Uiso 1 1 calc R U . . .
F91 F 0.9113(10) 0.5334(9) 0.9466(10) 0.156(8) Uani 1 1 d . U . . .
F92 F 0.9970(9) 0.5188(8) 0.8921(8) 0.125(6) Uani 1 1 d . U . . .
F93 F 0.9858(11) 0.5842(10) 0.9467(9) 0.152(8) Uani 1 1 d . U . . .
F94 F 0.9765(8) 0.6346(8) 0.8534(9) 0.137(7) Uani 1 1 d . U . . .
F95 F 0.9123(9) 0.5665(9) 0.8240(8) 0.148(7) Uani 1 1 d . U . . .
F96 F 0.8837(7) 0.6671(6) 0.9317(5) 0.077(4) Uani 1 1 d . . . . .
F97 F 0.8164(6) 0.6023(6) 0.8942(5) 0.071(4) Uani 1 1 d . . . . .
C91 C 0.9477(19) 0.5495(17) 0.9071(16) 0.112(6) Uani 1 1 d . U . . .
C92 C 0.9244(15) 0.5992(14) 0.8717(14) 0.093(5) Uani 1 1 d . U . . .
C93 C 0.8690(11) 0.6404(11) 0.8819(10) 0.062(5) Uani 1 1 d . U . . .
C94 C 0.8469(9) 0.6848(10) 0.8372(9) 0.046(5) Uani 1 1 d . U . . .
C95 C 0.8625(9) 0.7474(9) 0.8409(8) 0.039(5) Uani 1 1 d . . . . .
C96 C 0.8340(9) 0.7889(8) 0.8020(8) 0.036(5) Uani 1 1 d . . . . .
C97 C 0.8517(9) 0.8532(9) 0.8214(8) 0.041(5) Uani 1 1 d . . . . .
C98 C 0.8107(10) 0.8585(9) 0.8776(8) 0.051(6) Uani 1 1 d . . . . .
H98A H 0.811034 0.901142 0.891379 0.061 Uiso 1 1 calc R U . . .
H98B H 0.764643 0.845897 0.871242 0.061 Uiso 1 1 calc R U . . .
C99 C 0.8433(10) 0.8162(10) 0.9197(8) 0.053(6) Uani 1 1 d . . . . .
H99A H 0.812118 0.785094 0.933766 0.063 Uiso 1 1 calc R U . . .
H99B H 0.861234 0.839531 0.951708 0.063 Uiso 1 1 calc R U . . .
C100 C 0.8980(11) 0.7868(10) 0.8858(9) 0.056(6) Uani 1 1 d . . . . .
H100 H 0.933295 0.765786 0.907582 0.067 Uiso 1 1 calc R U . . .
C101 C 0.8422(9) 0.9044(8) 0.7801(9) 0.047(5) Uani 1 1 d . . . . .
H10A H 0.795767 0.906923 0.769666 0.070 Uiso 1 1 calc R U . . .
H10B H 0.868687 0.896447 0.746756 0.070 Uiso 1 1 calc R U . . .
H10C H 0.855964 0.943157 0.797002 0.070 Uiso 1 1 calc R U . . .
C102 C 0.9210(10) 0.8406(10) 0.8467(8) 0.051(6) Uani 1 1 d . . . . .
C104 C 0.9712(9) 0.8215(10) 0.8015(9) 0.062(6) Uani 1 1 d . . . . .
H10D H 0.974424 0.853863 0.773302 0.093 Uiso 1 1 calc R U . . .
H10E H 0.956666 0.783486 0.783753 0.093 Uiso 1 1 calc R U . . .
H10F H 1.014206 0.815204 0.818802 0.093 Uiso 1 1 calc R U . . .
C103 C 0.9505(11) 0.8940(10) 0.8803(9) 0.065(7) Uani 1 1 d . . . . .
H10G H 0.959171 0.928481 0.855250 0.097 Uiso 1 1 calc R U . . .
H10H H 0.991600 0.880759 0.897707 0.097 Uiso 1 1 calc R U . . .
H10I H 0.919398 0.906656 0.909264 0.097 Uiso 1 1 calc R U . . .
F111 F 0.7936(9) 0.4508(7) 0.5511(7) 0.126(5) Uani 1 1 d D U . . .
F112 F 0.7547(8) 0.4796(7) 0.6394(7) 0.116(5) Uani 1 1 d D U . . .
F113 F 0.8104(9) 0.5435(7) 0.5794(7) 0.119(5) Uani 1 1 d D U . . .
F114 F 0.9103(7) 0.4780(7) 0.5844(7) 0.110(6) Uani 1 1 d D . . . .
F115 F 0.8547(10) 0.4052(6) 0.6371(7) 0.133(7) Uani 1 1 d D . . . .
F116 F 0.9362(6) 0.4732(5) 0.6919(6) 0.078(4) Uani 1 1 d D . . . .
F117 F 0.8399(5) 0.4771(5) 0.7227(6) 0.078(4) Uani 1 1 d D . . . .
C111 C 0.8024(14) 0.4847(13) 0.5969(11) 0.118(5) Uani 1 1 d D U . . .
C112 C 0.8629(12) 0.4667(10) 0.6276(9) 0.097(6) Uani 1 1 d D U . . .
C113 C 0.8795(10) 0.4983(8) 0.6810(8) 0.060(5) Uani 1 1 d D U . . .
C114 C 0.8789(10) 0.5670(7) 0.6835(8) 0.047(5) Uani 1 1 d D U . . .
C115 C 0.9363(7) 0.5979(8) 0.6716(8) 0.040(5) Uani 1 1 d D . . . .
C116 C 0.9409(8) 0.6641(8) 0.6774(6) 0.034(5) Uani 1 1 d D . . . .
C117 C 1.0118(7) 0.6803(8) 0.6662(7) 0.042(5) Uani 1 1 d D . . . .
C118 C 1.0496(9) 0.6540(8) 0.7152(8) 0.056(4) Uani 1 1 d D U . . .
H11D H 1.027908 0.664017 0.750963 0.067 Uiso 1 1 calc R U . . .
H11E H 1.095216 0.669523 0.715904 0.067 Uiso 1 1 calc R U . . .
C119 C 1.0480(9) 0.5848(8) 0.7039(9) 0.054(4) Uani 1 1 d D U . . .
H11F H 1.092559 0.569062 0.695832 0.065 Uiso 1 1 calc R U . . .
H11G H 1.029834 0.562405 0.736328 0.065 Uiso 1 1 calc R U . . .
C120 C 1.0028(8) 0.5782(8) 0.6525(8) 0.052(5) Uani 1 1 d D U . . .
H120 H 1.004819 0.537933 0.632785 0.062 Uiso 1 1 calc R U . . .
C121 C 1.0235(8) 0.7483(8) 0.6559(9) 0.047(6) Uani 1 1 d D . . . .
H12A H 1.013250 0.771319 0.689854 0.071 Uiso 1 1 calc R U . . .
H12B H 0.995099 0.762270 0.625433 0.071 Uiso 1 1 calc R U . . .
H12C H 1.069509 0.754897 0.645739 0.071 Uiso 1 1 calc R U . . .
C122 C 1.0256(8) 0.6348(8) 0.6179(7) 0.044(5) Uani 1 1 d D . . . .
C123 C 0.9838(10) 0.6429(10) 0.5659(7) 0.063(7) Uani 1 1 d D . . . .
H12D H 1.009919 0.662749 0.536712 0.094 Uiso 1 1 calc R U . . .
H12E H 0.945660 0.668459 0.574751 0.094 Uiso 1 1 calc R U . . .
H12F H 0.968901 0.602842 0.552722 0.094 Uiso 1 1 calc R U . . .
C124 C 1.0982(8) 0.6325(10) 0.6000(9) 0.061(7) Uani 1 1 d D . . . .
H12G H 1.109130 0.669637 0.579066 0.091 Uiso 1 1 calc R U . . .
H12H H 1.105504 0.596580 0.576298 0.091 Uiso 1 1 calc R U . . .
H12I H 1.126144 0.629770 0.633151 0.091 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 O3 2.255(11) . ?
Dy1 O5 2.250(11) . ?
Dy1 O1 2.302(12) . ?
Dy1 O4 2.337(11) . ?
Dy1 O7 2.342(12) . ?
Dy1 O2 2.380(12) . ?
Dy1 O6 2.399(13) . ?
Dy1 N1 2.702(14) . ?
Dy2 O73 2.261(12) . ?
Dy2 O75 2.266(11) . ?
Dy2 O71 2.291(11) . ?
Dy2 O74 2.349(11) . ?
Dy2 O76 2.347(12) . ?
Dy2 O72 2.399(12) . ?
Dy2 N2 2.581(14) . ?
Dy2 N3 2.608(13) . ?
O1 C4 1.29(2) . ?
O2 C6 1.242(19) . ?
O3 C24 1.29(2) . ?
O4 C26 1.253(17) . ?
O5 C44 1.26(2) . ?
O6 C46 1.240(19) . ?
O7 N4 1.313(17) . ?
O71 C74 1.29(2) . ?
O72 C76 1.27(2) . ?
O73 C94 1.24(2) . ?
O74 C96 1.254(19) . ?
O75 C114 1.27(2) . ?
O76 C116 1.258(18) . ?
N1 C64 1.31(2) . ?
N1 C61 1.367(18) . ?
N2 C64 1.34(2) . ?
N2 C63 1.343(19) . ?
N3 C65 1.28(2) . ?
N3 C66 1.331(19) . ?
N4 C68 1.35(2) . ?
N4 C65 1.38(2) . ?
F1 C1 1.31(3) . ?
F2 C1 1.31(4) . ?
F3 C1 1.36(3) . ?
F4 C2 1.34(3) . ?
F5 C2 1.35(3) . ?
F6 C3 1.31(3) . ?
F7 C3 1.37(2) . ?
C1 C2 1.46(4) . ?
C2 C3 1.60(3) . ?
C3 C4 1.57(3) . ?
C4 C5 1.37(3) . ?
C5 C6 1.44(2) . ?
C5 C10 1.51(3) . ?
C6 C7 1.49(2) . ?
C7 C11 1.55(3) . ?
C7 C12 1.56(3) . ?
C7 C8 1.58(3) . ?
C8 C9 1.56(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.54(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.60(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.53(3) . ?
C12 C13 1.59(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F21 C21 1.34(3) . ?
F22 C21 1.40(2) . ?
F23 C21 1.35(2) . ?
F24 C22 1.43(2) . ?
F25 C22 1.36(2) . ?
F26 C23 1.303(17) . ?
F27 C23 1.374(18) . ?
C21 C22 1.48(3) . ?
C22 C23 1.51(2) . ?
C23 C24 1.54(2) . ?
C24 C25 1.371(19) . ?
C25 C26 1.46(2) . ?
C25 C30 1.51(2) . ?
C26 C27 1.493(19) . ?
C27 C31 1.53(2) . ?
C27 C28 1.53(2) . ?
C27 C32 1.55(2) . ?
C28 C29 1.54(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.52(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.57(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.53(2) . ?
C32 C34 1.55(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F41 C41 1.35(3) . ?
F42 C41 1.41(3) . ?
F43 C41 1.36(3) . ?
F44 C42 1.43(3) . ?
F45 C42 1.32(2) . ?
F46 C43 1.33(2) . ?
F47 C43 1.33(2) . ?
C41 C42 1.43(4) . ?
C42 C43 1.56(3) . ?
C43 C44 1.52(3) . ?
C44 C45 1.39(3) . ?
C45 C46 1.45(2) . ?
C45 C50 1.53(2) . ?
C46 C47 1.49(2) . ?
C47 C51 1.47(2) . ?
C47 C52 1.57(3) . ?
C47 C48 1.57(2) . ?
C48 C49 1.58(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.52(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.56(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.50(3) . ?
C52 C54 1.51(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.35(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.39(2) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.50(2) . ?
C66 C67 1.38(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.39(3) . ?
C67 C69 1.56(3) . ?
C67 C69B 1.56(3) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
F71 C71 1.29(2) . ?
F72 C71 1.38(3) . ?
F73 C71 1.29(2) . ?
F74 C72 1.35(2) . ?
F75 C72 1.378(19) . ?
F76 C73 1.338(19) . ?
F77 C73 1.36(2) . ?
C71 C72 1.52(3) . ?
C72 C73 1.52(3) . ?
C73 C74 1.56(2) . ?
C74 C75 1.31(2) . ?
C75 C76 1.41(2) . ?
C75 C80 1.54(3) . ?
C76 C77 1.49(3) . ?
C77 C81 1.54(2) . ?
C77 C78 1.53(3) . ?
C77 C82 1.56(3) . ?
C78 C79 1.56(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.55(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C82 1.56(3) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.54(3) . ?
C82 C83 1.53(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
F91 C91 1.25(4) . ?
F92 C91 1.26(3) . ?
F93 C91 1.44(4) . ?
F94 C92 1.38(3) . ?
F95 C92 1.37(3) . ?
F96 C93 1.36(2) . ?
F97 C93 1.39(2) . ?
C91 C92 1.46(4) . ?
C92 C93 1.47(3) . ?
C93 C94 1.51(3) . ?
C94 C95 1.41(3) . ?
C95 C96 1.42(2) . ?
C95 C100 1.56(3) . ?
C96 C97 1.52(2) . ?
C97 C101 1.51(2) . ?
C97 C102 1.56(3) . ?
C97 C98 1.59(3) . ?
C98 C99 1.52(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.52(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C102 1.58(3) . ?
C100 H100 1.0000 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C104 1.55(3) . ?
C102 C103 1.54(3) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
F111 C111 1.34(2) . ?
F112 C111 1.41(3) . ?
F113 C111 1.36(3) . ?
F114 C112 1.44(2) . ?
F115 C112 1.37(2) . ?
F116 C113 1.305(19) . ?
F117 C113 1.365(19) . ?
C111 C112 1.49(3) . ?
C112 C113 1.49(2) . ?
C113 C114 1.50(2) . ?
C114 C115 1.38(2) . ?
C115 C116 1.46(2) . ?
C115 C120 1.49(2) . ?
C116 C117 1.512(19) . ?
C117 C121 1.53(2) . ?
C117 C118 1.52(2) . ?
C117 C122 1.55(2) . ?
C118 C119 1.54(2) . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C119 C120 1.55(2) . ?
C119 H11F 0.9900 . ?
C119 H11G 0.9900 . ?
C120 C122 1.56(2) . ?
C120 H120 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 C123 1.52(2) . ?
C122 C124 1.54(2) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O5 146.6(4) . . ?
O3 Dy1 O1 115.3(4) . . ?
O5 Dy1 O1 88.2(4) . . ?
O3 Dy1 O4 76.5(4) . . ?
O5 Dy1 O4 87.9(4) . . ?
O1 Dy1 O4 75.5(4) . . ?
O3 Dy1 O7 89.3(4) . . ?
O5 Dy1 O7 88.9(4) . . ?
O1 Dy1 O7 136.1(4) . . ?
O4 Dy1 O7 148.1(4) . . ?
O3 Dy1 O2 73.1(4) . . ?
O5 Dy1 O2 138.9(4) . . ?
O1 Dy1 O2 74.7(4) . . ?
O4 Dy1 O2 121.9(4) . . ?
O7 Dy1 O2 79.2(4) . . ?
O3 Dy1 O6 74.0(4) . . ?
O5 Dy1 O6 73.7(4) . . ?
O1 Dy1 O6 147.3(5) . . ?
O4 Dy1 O6 76.7(4) . . ?
O7 Dy1 O6 71.8(4) . . ?
O2 Dy1 O6 136.0(4) . . ?
O3 Dy1 N1 136.4(4) . . ?
O5 Dy1 N1 71.2(4) . . ?
O1 Dy1 N1 72.7(4) . . ?
O4 Dy1 N1 142.2(4) . . ?
O7 Dy1 N1 65.0(4) . . ?
O2 Dy1 N1 68.1(4) . . ?
O6 Dy1 N1 123.7(4) . . ?
O73 Dy2 O75 79.8(4) . . ?
O73 Dy2 O71 151.5(4) . . ?
O75 Dy2 O71 118.4(4) . . ?
O73 Dy2 O74 73.7(4) . . ?
O75 Dy2 O74 145.9(4) . . ?
O71 Dy2 O74 80.5(4) . . ?
O73 Dy2 O76 85.0(4) . . ?
O75 Dy2 O76 75.9(4) . . ?
O71 Dy2 O76 79.2(4) . . ?
O74 Dy2 O76 80.9(4) . . ?
O73 Dy2 O72 133.9(4) . . ?
O75 Dy2 O72 74.7(4) . . ?
O71 Dy2 O72 74.3(4) . . ?
O74 Dy2 O72 139.4(4) . . ?
O76 Dy2 O72 123.6(4) . . ?
O73 Dy2 N2 104.8(5) . . ?
O75 Dy2 N2 134.4(4) . . ?
O71 Dy2 N2 78.8(5) . . ?
O74 Dy2 N2 74.0(4) . . ?
O76 Dy2 N2 148.9(4) . . ?
O72 Dy2 N2 70.2(4) . . ?
O73 Dy2 N3 70.3(4) . . ?
O75 Dy2 N3 79.0(5) . . ?
O71 Dy2 N3 131.7(5) . . ?
O74 Dy2 N3 110.6(4) . . ?
O76 Dy2 N3 147.5(4) . . ?
O72 Dy2 N3 67.7(5) . . ?
N2 Dy2 N3 61.3(4) . . ?
C4 O1 Dy1 134.4(13) . . ?
C6 O2 Dy1 132.7(11) . . ?
C24 O3 Dy1 129.5(11) . . ?
C26 O4 Dy1 129.8(11) . . ?
C44 O5 Dy1 138.8(12) . . ?
C46 O6 Dy1 130.5(12) . . ?
N4 O7 Dy1 121.1(10) . . ?
C74 O71 Dy2 135.1(11) . . ?
C76 O72 Dy2 132.1(12) . . ?
C94 O73 Dy2 136.9(12) . . ?
C96 O74 Dy2 129.7(12) . . ?
C114 O75 Dy2 135.7(11) . . ?
C116 O76 Dy2 131.4(10) . . ?
C64 N1 C61 117.3(15) . . ?
C64 N1 Dy1 126.7(11) . . ?
C61 N1 Dy1 115.2(11) . . ?
C64 N2 C63 115.8(15) . . ?
C64 N2 Dy2 123.0(11) . . ?
C63 N2 Dy2 120.9(11) . . ?
C65 N3 C66 122.4(15) . . ?
C65 N3 Dy2 117.0(11) . . ?
C66 N3 Dy2 114.6(11) . . ?
O7 N4 C68 115.8(16) . . ?
O7 N4 C65 126.9(15) . . ?
C68 N4 C65 117.2(16) . . ?
F1 C1 F3 106(3) . . ?
F1 C1 F2 111(3) . . ?
F3 C1 F2 105(3) . . ?
F1 C1 C2 109(3) . . ?
F3 C1 C2 109(3) . . ?
F2 C1 C2 116(3) . . ?
F4 C2 F5 108(2) . . ?
F4 C2 C1 105(3) . . ?
F5 C2 C1 112(3) . . ?
F4 C2 C3 106(2) . . ?
F5 C2 C3 109(2) . . ?
C1 C2 C3 116(2) . . ?
F6 C3 F7 107(2) . . ?
F6 C3 C2 112(2) . . ?
F7 C3 C2 104.6(19) . . ?
F6 C3 C4 111.4(19) . . ?
F7 C3 C4 106.9(18) . . ?
C2 C3 C4 114(2) . . ?
O1 C4 C5 128.0(18) . . ?
O1 C4 C3 108.0(19) . . ?
C5 C4 C3 124(2) . . ?
C4 C5 C6 121.4(17) . . ?
C4 C5 C10 132(2) . . ?
C6 C5 C10 106.5(18) . . ?
O2 C6 C5 127.8(16) . . ?
O2 C6 C7 125.7(18) . . ?
C5 C6 C7 106.5(16) . . ?
C6 C7 C11 115.9(16) . . ?
C6 C7 C12 100.3(16) . . ?
C11 C7 C12 117.7(18) . . ?
C6 C7 C8 105.7(16) . . ?
C11 C7 C8 113.8(18) . . ?
C12 C7 C8 101.4(17) . . ?
C9 C8 C7 103.8(17) . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C8 103.3(17) . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C5 C10 C9 105.8(18) . . ?
C5 C10 C12 98.9(16) . . ?
C9 C10 C12 102.6(19) . . ?
C5 C10 H10 115.8 . . ?
C9 C10 H10 115.8 . . ?
C12 C10 H10 115.8 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C7 115.3(17) . . ?
C14 C12 C13 108.2(16) . . ?
C7 C12 C13 114(2) . . ?
C14 C12 C10 113(2) . . ?
C7 C12 C10 93.0(16) . . ?
C13 C12 C10 112.4(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F21 C21 F23 112(2) . . ?
F21 C21 F22 111(2) . . ?
F23 C21 F22 103.7(19) . . ?
F21 C21 C22 109(2) . . ?
F23 C21 C22 110(2) . . ?
F22 C21 C22 110.8(19) . . ?
F25 C22 F24 105.2(16) . . ?
F25 C22 C21 107.8(16) . . ?
F24 C22 C21 105.6(18) . . ?
F25 C22 C23 108.7(16) . . ?
F24 C22 C23 109.9(14) . . ?
C21 C22 C23 118.9(17) . . ?
F26 C23 F27 106.3(14) . . ?
F26 C23 C24 110.6(14) . . ?
F27 C23 C24 110.9(13) . . ?
F26 C23 C22 108.4(15) . . ?
F27 C23 C22 104.5(14) . . ?
C24 C23 C22 115.5(15) . . ?
O3 C24 C25 126.9(15) . . ?
O3 C24 C23 111.1(14) . . ?
C25 C24 C23 121.8(15) . . ?
C24 C25 C26 122.2(14) . . ?
C24 C25 C30 134.3(15) . . ?
C26 C25 C30 103.5(12) . . ?
O4 C26 C25 126.8(15) . . ?
O4 C26 C27 125.3(15) . . ?
C25 C26 C27 107.4(13) . . ?
C26 C27 C31 115.3(14) . . ?
C26 C27 C28 105.7(14) . . ?
C31 C27 C28 113.6(14) . . ?
C26 C27 C32 100.2(12) . . ?
C31 C27 C32 118.0(14) . . ?
C28 C27 C32 102.2(13) . . ?
C27 C28 C29 103.1(13) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C28 104.0(14) . . ?
C30 C29 H29A 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C25 C30 C29 107.1(15) . . ?
C25 C30 C32 101.4(13) . . ?
C29 C30 C32 101.3(13) . . ?
C25 C30 H30 115.1 . . ?
C29 C30 H30 115.1 . . ?
C32 C30 H30 115.1 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 107.6(15) . . ?
C33 C32 C27 114.0(14) . . ?
C34 C32 C27 113.9(14) . . ?
C33 C32 C30 113.3(14) . . ?
C34 C32 C30 115.1(15) . . ?
C27 C32 C30 92.4(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F43 C41 F41 106(3) . . ?
F43 C41 F42 108(2) . . ?
F41 C41 F42 106(3) . . ?
F43 C41 C42 117(3) . . ?
F41 C41 C42 116(3) . . ?
F42 C41 C42 104(3) . . ?
F45 C42 F44 106(2) . . ?
F45 C42 C41 111(2) . . ?
F44 C42 C41 99(2) . . ?
F45 C42 C43 111(2) . . ?
F44 C42 C43 108(2) . . ?
C41 C42 C43 121(2) . . ?
F47 C43 F46 106.8(19) . . ?
F47 C43 C44 109.4(17) . . ?
F46 C43 C44 114.4(17) . . ?
F47 C43 C42 104.2(18) . . ?
F46 C43 C42 107.2(19) . . ?
C44 C43 C42 114.0(18) . . ?
O5 C44 C45 125.2(17) . . ?
O5 C44 C43 112.4(18) . . ?
C45 C44 C43 122.5(17) . . ?
C44 C45 C46 121.0(16) . . ?
C44 C45 C50 134.8(17) . . ?
C46 C45 C50 103.9(16) . . ?
O6 C46 C45 128.3(17) . . ?
O6 C46 C47 123.8(17) . . ?
C45 C46 C47 107.9(15) . . ?
C51 C47 C46 114.2(15) . . ?
C51 C47 C52 120.2(16) . . ?
C46 C47 C52 99.7(14) . . ?
C51 C47 C48 114.9(15) . . ?
C46 C47 C48 102.9(14) . . ?
C52 C47 C48 102.4(14) . . ?
C49 C48 C47 103.1(14) . . ?
C49 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
C50 C49 C48 102.6(16) . . ?
C50 C49 H49A 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C49 C50 C45 108.9(17) . . ?
C49 C50 C52 102.5(17) . . ?
C45 C50 C52 100.4(15) . . ?
C49 C50 H50 114.5 . . ?
C45 C50 H50 114.5 . . ?
C52 C50 H50 114.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 108.6(17) . . ?
C53 C52 C50 113.9(17) . . ?
C54 C52 C50 113.6(16) . . ?
C53 C52 C47 112.5(15) . . ?
C54 C52 C47 114.6(16) . . ?
C50 C52 C47 93.3(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 N1 120.4(15) . . ?
C62 C61 H61 119.8 . . ?
N1 C61 H61 119.8 . . ?
C61 C62 C63 118.7(15) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
N2 C63 C62 121.3(15) . . ?
N2 C63 H63 119.4 . . ?
C62 C63 H63 119.3 . . ?
N1 C64 N2 126.5(16) . . ?
N1 C64 C65 122.3(15) . . ?
N2 C64 C65 111.1(14) . . ?
N3 C65 N4 121.9(16) . . ?
N3 C65 C64 119.9(15) . . ?
N4 C65 C64 118.2(16) . . ?
N3 C66 C67 120.0(17) . . ?
N3 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 116.8(18) . . ?
C68 C67 C69 123(2) . . ?
C66 C67 C69 119(3) . . ?
C68 C67 C69B 116(3) . . ?
C66 C67 C69B 124(3) . . ?
N4 C68 C67 121.6(18) . . ?
N4 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C69B H69D 109.5 . . ?
C67 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67 C69B H69F 109.4 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
F73 C71 F71 108(2) . . ?
F73 C71 F72 103(2) . . ?
F71 C71 F72 106.3(19) . . ?
F73 C71 C72 113.5(19) . . ?
F71 C71 C72 113(2) . . ?
F72 C71 C72 111(2) . . ?
F74 C72 F75 107.7(15) . . ?
F74 C72 C71 108.0(18) . . ?
F75 C72 C71 105.2(16) . . ?
F74 C72 C73 111.1(16) . . ?
F75 C72 C73 104.6(15) . . ?
C71 C72 C73 119.5(18) . . ?
F76 C73 F77 107.7(15) . . ?
F76 C73 C72 109.5(16) . . ?
F77 C73 C72 106.3(15) . . ?
F76 C73 C74 110.7(15) . . ?
F77 C73 C74 107.2(15) . . ?
C72 C73 C74 115.1(16) . . ?
O71 C74 C75 125.7(18) . . ?
O71 C74 C73 114.0(17) . . ?
C75 C74 C73 120.3(18) . . ?
C74 C75 C76 127.3(18) . . ?
C74 C75 C80 129.9(18) . . ?
C76 C75 C80 102.8(16) . . ?
O72 C76 C75 124.4(17) . . ?
O72 C76 C77 125.4(18) . . ?
C75 C76 C77 110.0(17) . . ?
C76 C77 C81 115.4(17) . . ?
C76 C77 C78 104.8(15) . . ?
C81 C77 C78 114.6(17) . . ?
C76 C77 C82 100.2(16) . . ?
C81 C77 C82 118.5(17) . . ?
C78 C77 C82 101.1(17) . . ?
C77 C78 C79 103.8(17) . . ?
C77 C78 H78A 111.0 . . ?
C79 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C79 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
C80 C79 C78 102.5(17) . . ?
C80 C79 H79A 111.3 . . ?
C78 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C78 C79 H79B 111.3 . . ?
H79A C79 H79B 109.2 . . ?
C75 C80 C82 103.2(17) . . ?
C75 C80 C79 105.6(17) . . ?
C82 C80 C79 99.3(17) . . ?
C75 C80 H80 115.6 . . ?
C82 C80 H80 115.6 . . ?
C79 C80 H80 115.6 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 C83 108.2(18) . . ?
C84 C82 C80 111.4(18) . . ?
C83 C82 C80 115.8(18) . . ?
C84 C82 C77 113.0(18) . . ?
C83 C82 C77 114.7(18) . . ?
C80 C82 C77 93.4(16) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F91 C91 F92 122(3) . . ?
F91 C91 F93 88(3) . . ?
F92 C91 F93 92(3) . . ?
F91 C91 C92 117(3) . . ?
F92 C91 C92 119(3) . . ?
F93 C91 C92 100(3) . . ?
F94 C92 F95 100(3) . . ?
F94 C92 C91 110(3) . . ?
F95 C92 C91 99(3) . . ?
F94 C92 C93 107(2) . . ?
F95 C92 C93 109(2) . . ?
C91 C92 C93 128(3) . . ?
F96 C93 F97 104.0(19) . . ?
F96 C93 C92 104(2) . . ?
F97 C93 C92 105(2) . . ?
F96 C93 C94 114.2(19) . . ?
F97 C93 C94 107.8(17) . . ?
C92 C93 C94 120(2) . . ?
O73 C94 C95 125.7(18) . . ?
O73 C94 C93 113.5(19) . . ?
C95 C94 C93 120.8(19) . . ?
C94 C95 C96 119.1(17) . . ?
C94 C95 C100 133.3(18) . . ?
C96 C95 C100 106.8(17) . . ?
O74 C96 C95 129.4(18) . . ?
O74 C96 C97 123.7(17) . . ?
C95 C96 C97 106.9(16) . . ?
C101 C97 C96 117.0(15) . . ?
C101 C97 C102 120.1(16) . . ?
C96 C97 C102 99.8(16) . . ?
C101 C97 C98 115.8(17) . . ?
C96 C97 C98 101.6(15) . . ?
C102 C97 C98 99.2(15) . . ?
C99 C98 C97 106.8(16) . . ?
C99 C98 H98A 110.4 . . ?
C97 C98 H98A 110.4 . . ?
C99 C98 H98B 110.4 . . ?
C97 C98 H98B 110.4 . . ?
H98A C98 H98B 108.6 . . ?
C98 C99 C100 102.8(15) . . ?
C98 C99 H99A 111.2 . . ?
C100 C99 H99A 111.2 . . ?
C98 C99 H99B 111.2 . . ?
C100 C99 H99B 111.2 . . ?
H99A C99 H99B 109.1 . . ?
C95 C100 C99 105.3(17) . . ?
C95 C100 C102 97.9(15) . . ?
C99 C100 C102 102.7(18) . . ?
C95 C100 H100 116.2 . . ?
C99 C100 H100 116.2 . . ?
C102 C100 H100 116.2 . . ?
C97 C101 H10A 109.5 . . ?
C97 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C97 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C104 C102 C103 108.2(17) . . ?
C104 C102 C97 112.0(16) . . ?
C103 C102 C97 115.0(19) . . ?
C104 C102 C100 114.3(19) . . ?
C103 C102 C100 111.7(16) . . ?
C97 C102 C100 95.4(16) . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
F111 C111 F113 107(2) . . ?
F111 C111 F112 117(2) . . ?
F113 C111 F112 112(2) . . ?
F111 C111 C112 112(2) . . ?
F113 C111 C112 108(2) . . ?
F112 C111 C112 101(2) . . ?
F115 C112 F114 111.6(18) . . ?
F115 C112 C111 104(2) . . ?
F114 C112 C111 98.9(18) . . ?
F115 C112 C113 109.8(19) . . ?
F114 C112 C113 112.7(18) . . ?
C111 C112 C113 119.3(19) . . ?
F116 C113 F117 103.5(16) . . ?
F116 C113 C114 114.8(16) . . ?
F117 C113 C114 107.8(15) . . ?
F116 C113 C112 100.2(15) . . ?
F117 C113 C112 109.7(17) . . ?
C114 C113 C112 119.6(18) . . ?
O75 C114 C115 127.2(16) . . ?
O75 C114 C113 114.5(16) . . ?
C115 C114 C113 118.3(16) . . ?
C114 C115 C116 121.3(15) . . ?
C114 C115 C120 133.8(16) . . ?
C116 C115 C120 104.9(13) . . ?
O76 C116 C115 127.7(15) . . ?
O76 C116 C117 126.0(16) . . ?
C115 C116 C117 106.0(13) . . ?
C121 C117 C116 113.9(14) . . ?
C121 C117 C118 114.6(14) . . ?
C116 C117 C118 105.0(14) . . ?
C121 C117 C122 118.4(15) . . ?
C116 C117 C122 99.0(12) . . ?
C118 C117 C122 104.1(14) . . ?
C117 C118 C119 103.1(14) . . ?
C117 C118 H11D 111.1 . . ?
C119 C118 H11D 111.1 . . ?
C117 C118 H11E 111.1 . . ?
C119 C118 H11E 111.1 . . ?
H11D C118 H11E 109.1 . . ?
C120 C119 C118 104.1(14) . . ?
C120 C119 H11F 110.9 . . ?
C118 C119 H11F 110.9 . . ?
C120 C119 H11G 110.9 . . ?
C118 C119 H11G 110.9 . . ?
H11F C119 H11G 108.9 . . ?
C115 C120 C119 105.6(15) . . ?
C115 C120 C122 101.8(14) . . ?
C119 C120 C122 100.0(14) . . ?
C115 C120 H120 115.8 . . ?
C119 C120 H120 115.8 . . ?
C122 C120 H120 115.8 . . ?
C117 C121 H12A 109.5 . . ?
C117 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C117 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C123 C122 C124 108.2(16) . . ?
C123 C122 C117 115.8(14) . . ?
C124 C122 C117 113.7(14) . . ?
C123 C122 C120 111.3(15) . . ?
C124 C122 C120 114.0(14) . . ?
C117 C122 C120 93.3(13) . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O7 N4 C68 115.8(14) . . . . ?
Dy1 O7 N4 C65 -67.9(19) . . . . ?
F1 C1 C2 F4 -54(4) . . . . ?
F3 C1 C2 F4 -169(2) . . . . ?
F2 C1 C2 F4 72(3) . . . . ?
F1 C1 C2 F5 63(3) . . . . ?
F3 C1 C2 F5 -52(3) . . . . ?
F2 C1 C2 F5 -170(2) . . . . ?
F1 C1 C2 C3 -171(3) . . . . ?
F3 C1 C2 C3 74(4) . . . . ?
F2 C1 C2 C3 -45(4) . . . . ?
F4 C2 C3 F6 -51(3) . . . . ?
F5 C2 C3 F6 -167(2) . . . . ?
C1 C2 C3 F6 66(3) . . . . ?
F4 C2 C3 F7 65(3) . . . . ?
F5 C2 C3 F7 -51(3) . . . . ?
C1 C2 C3 F7 -178(3) . . . . ?
F4 C2 C3 C4 -179(2) . . . . ?
F5 C2 C3 C4 65(3) . . . . ?
C1 C2 C3 C4 -62(4) . . . . ?
Dy1 O1 C4 C5 -9(3) . . . . ?
Dy1 O1 C4 C3 175.4(12) . . . . ?
F6 C3 C4 O1 -39(2) . . . . ?
F7 C3 C4 O1 -155.3(17) . . . . ?
C2 C3 C4 O1 90(2) . . . . ?
F6 C3 C4 C5 145(2) . . . . ?
F7 C3 C4 C5 28(3) . . . . ?
C2 C3 C4 C5 -87(3) . . . . ?
O1 C4 C5 C6 11(3) . . . . ?
C3 C4 C5 C6 -173.0(17) . . . . ?
O1 C4 C5 C10 -176(2) . . . . ?
C3 C4 C5 C10 0(3) . . . . ?
Dy1 O2 C6 C5 -5(3) . . . . ?
Dy1 O2 C6 C7 177.1(11) . . . . ?
C4 C5 C6 O2 -4(3) . . . . ?
C10 C5 C6 O2 -178.6(17) . . . . ?
C4 C5 C6 C7 173.5(17) . . . . ?
C10 C5 C6 C7 -1(2) . . . . ?
O2 C6 C7 C11 -18(3) . . . . ?
C5 C6 C7 C11 164.2(17) . . . . ?
O2 C6 C7 C12 -145.7(17) . . . . ?
C5 C6 C7 C12 36.4(18) . . . . ?
O2 C6 C7 C8 109(2) . . . . ?
C5 C6 C7 C8 -68.7(19) . . . . ?
C6 C7 C8 C9 68(2) . . . . ?
C11 C7 C8 C9 -163.3(17) . . . . ?
C12 C7 C8 C9 -36(2) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C4 C5 C10 C9 -102(3) . . . . ?
C6 C5 C10 C9 72(2) . . . . ?
C4 C5 C10 C12 152(2) . . . . ?
C6 C5 C10 C12 -34(2) . . . . ?
C8 C9 C10 C5 -68(2) . . . . ?
C8 C9 C10 C12 35(2) . . . . ?
C6 C7 C12 C14 63(2) . . . . ?
C11 C7 C12 C14 -63(3) . . . . ?
C8 C7 C12 C14 172(2) . . . . ?
C6 C7 C12 C13 -170.2(18) . . . . ?
C11 C7 C12 C13 63(2) . . . . ?
C8 C7 C12 C13 -62(2) . . . . ?
C6 C7 C12 C10 -54.0(17) . . . . ?
C11 C7 C12 C10 179.3(16) . . . . ?
C8 C7 C12 C10 54.5(17) . . . . ?
C5 C10 C12 C14 -66(2) . . . . ?
C9 C10 C12 C14 -174.8(17) . . . . ?
C5 C10 C12 C7 52.8(17) . . . . ?
C9 C10 C12 C7 -55.6(17) . . . . ?
C5 C10 C12 C13 170.6(18) . . . . ?
C9 C10 C12 C13 62(2) . . . . ?
F21 C21 C22 F25 69(2) . . . . ?
F23 C21 C22 F25 -168.0(19) . . . . ?
F22 C21 C22 F25 -54(3) . . . . ?
F21 C21 C22 F24 -179.0(17) . . . . ?
F23 C21 C22 F24 -56(2) . . . . ?
F22 C21 C22 F24 58(2) . . . . ?
F21 C21 C22 C23 -55(3) . . . . ?
F23 C21 C22 C23 68(3) . . . . ?
F22 C21 C22 C23 -177.9(18) . . . . ?
F25 C22 C23 F26 -50.9(19) . . . . ?
F24 C22 C23 F26 -165.5(14) . . . . ?
C21 C22 C23 F26 73(2) . . . . ?
F25 C22 C23 F27 62.2(18) . . . . ?
F24 C22 C23 F27 -52.4(18) . . . . ?
C21 C22 C23 F27 -174.1(19) . . . . ?
F25 C22 C23 C24 -175.6(15) . . . . ?
F24 C22 C23 C24 69.8(19) . . . . ?
C21 C22 C23 C24 -52(3) . . . . ?
Dy1 O3 C24 C25 -31(3) . . . . ?
Dy1 O3 C24 C23 153.5(11) . . . . ?
F26 C23 C24 O3 -34(2) . . . . ?
F27 C23 C24 O3 -152.0(14) . . . . ?
C22 C23 C24 O3 89.3(19) . . . . ?
F26 C23 C24 C25 149.7(17) . . . . ?
F27 C23 C24 C25 32(2) . . . . ?
C22 C23 C24 C25 -87(2) . . . . ?
O3 C24 C25 C26 3(3) . . . . ?
C23 C24 C25 C26 178.7(16) . . . . ?
O3 C24 C25 C30 -176.4(18) . . . . ?
C23 C24 C25 C30 -1(3) . . . . ?
Dy1 O4 C26 C25 8(3) . . . . ?
Dy1 O4 C26 C27 -162.8(12) . . . . ?
C24 C25 C26 O4 8(3) . . . . ?
C30 C25 C26 O4 -171.8(17) . . . . ?
C24 C25 C26 C27 -180.0(16) . . . . ?
C30 C25 C26 C27 -0.1(19) . . . . ?
O4 C26 C27 C31 -25(2) . . . . ?
C25 C26 C27 C31 163.3(14) . . . . ?
O4 C26 C27 C28 101.6(19) . . . . ?
C25 C26 C27 C28 -70.3(17) . . . . ?
O4 C26 C27 C32 -152.5(17) . . . . ?
C25 C26 C27 C32 35.6(17) . . . . ?
C26 C27 C28 C29 69.4(17) . . . . ?
C31 C27 C28 C29 -163.3(15) . . . . ?
C32 C27 C28 C29 -35.1(17) . . . . ?
C27 C28 C29 C30 -1.4(19) . . . . ?
C24 C25 C30 C29 -110(2) . . . . ?
C26 C25 C30 C29 70.6(17) . . . . ?
C24 C25 C30 C32 145(2) . . . . ?
C26 C25 C30 C32 -35.2(17) . . . . ?
C28 C29 C30 C25 -68.9(18) . . . . ?
C28 C29 C30 C32 37.0(18) . . . . ?
C26 C27 C32 C33 63.7(17) . . . . ?
C31 C27 C32 C33 -62.3(19) . . . . ?
C28 C27 C32 C33 172.3(14) . . . . ?
C26 C27 C32 C34 -172.2(16) . . . . ?
C31 C27 C32 C34 62(2) . . . . ?
C28 C27 C32 C34 -63.5(18) . . . . ?
C26 C27 C32 C30 -53.3(14) . . . . ?
C31 C27 C32 C30 -179.2(14) . . . . ?
C28 C27 C32 C30 55.4(14) . . . . ?
C25 C30 C32 C33 -63.3(17) . . . . ?
C29 C30 C32 C33 -173.6(14) . . . . ?
C25 C30 C32 C34 172.2(15) . . . . ?
C29 C30 C32 C34 61.9(18) . . . . ?
C25 C30 C32 C27 54.3(14) . . . . ?
C29 C30 C32 C27 -56.1(14) . . . . ?
F43 C41 C42 F45 -173(2) . . . . ?
F41 C41 C42 F45 -47(4) . . . . ?
F42 C41 C42 F45 68(3) . . . . ?
F43 C41 C42 F44 -62(3) . . . . ?
F41 C41 C42 F44 64(3) . . . . ?
F42 C41 C42 F44 179.7(18) . . . . ?
F43 C41 C42 C43 55(4) . . . . ?
F41 C41 C42 C43 -179(2) . . . . ?
F42 C41 C42 C43 -63(3) . . . . ?
F45 C42 C43 F47 62(3) . . . . ?
F44 C42 C43 F47 -53(2) . . . . ?
C41 C42 C43 F47 -166(3) . . . . ?
F45 C42 C43 F46 -51(3) . . . . ?
F44 C42 C43 F46 -166.3(18) . . . . ?
C41 C42 C43 F46 81(3) . . . . ?
F45 C42 C43 C44 -178.4(19) . . . . ?
F44 C42 C43 C44 66(3) . . . . ?
C41 C42 C43 C44 -47(4) . . . . ?
Dy1 O5 C44 C45 5(3) . . . . ?
Dy1 O5 C44 C43 -176.0(12) . . . . ?
F47 C43 C44 O5 52(2) . . . . ?
F46 C43 C44 O5 171.7(19) . . . . ?
C42 C43 C44 O5 -64(3) . . . . ?
F47 C43 C44 C45 -129(2) . . . . ?
F46 C43 C44 C45 -9(3) . . . . ?
C42 C43 C44 C45 115(2) . . . . ?
O5 C44 C45 C46 8(3) . . . . ?
C43 C44 C45 C46 -171.3(18) . . . . ?
O5 C44 C45 C50 179(2) . . . . ?
C43 C44 C45 C50 1(4) . . . . ?
Dy1 O6 C46 C45 -13(3) . . . . ?
Dy1 O6 C46 C47 169.4(12) . . . . ?
C44 C45 C46 O6 -2(3) . . . . ?
C50 C45 C46 O6 -176.6(18) . . . . ?
C44 C45 C46 C47 175.3(17) . . . . ?
C50 C45 C46 C47 1(2) . . . . ?
O6 C46 C47 C51 -19(3) . . . . ?
C45 C46 C47 C51 163.5(16) . . . . ?
O6 C46 C47 C52 -148.2(18) . . . . ?
C45 C46 C47 C52 34.0(18) . . . . ?
O6 C46 C47 C48 106.6(19) . . . . ?
C45 C46 C47 C48 -71.2(17) . . . . ?
C51 C47 C48 C49 -161.9(15) . . . . ?
C46 C47 C48 C49 73.2(16) . . . . ?
C52 C47 C48 C49 -29.9(17) . . . . ?
C47 C48 C49 C50 -6.2(18) . . . . ?
C48 C49 C50 C45 -64.8(19) . . . . ?
C48 C49 C50 C52 40.9(18) . . . . ?
C44 C45 C50 C49 -102(3) . . . . ?
C46 C45 C50 C49 71.0(19) . . . . ?
C44 C45 C50 C52 151(2) . . . . ?
C46 C45 C50 C52 -36(2) . . . . ?
C49 C50 C52 C53 -174.3(15) . . . . ?
C45 C50 C52 C53 -62(2) . . . . ?
C49 C50 C52 C54 61(2) . . . . ?
C45 C50 C52 C54 173.0(17) . . . . ?
C49 C50 C52 C47 -57.9(16) . . . . ?
C45 C50 C52 C47 54.3(17) . . . . ?
C51 C47 C52 C53 -61(2) . . . . ?
C46 C47 C52 C53 64.5(19) . . . . ?
C48 C47 C52 C53 170.2(15) . . . . ?
C51 C47 C52 C54 64(2) . . . . ?
C46 C47 C52 C54 -170.8(17) . . . . ?
C48 C47 C52 C54 -65(2) . . . . ?
C51 C47 C52 C50 -178.6(16) . . . . ?
C46 C47 C52 C50 -53.0(16) . . . . ?
C48 C47 C52 C50 52.6(16) . . . . ?
C64 N1 C61 C62 -2(2) . . . . ?
Dy1 N1 C61 C62 169.0(13) . . . . ?
N1 C61 C62 C63 0(3) . . . . ?
C64 N2 C63 C62 -1(3) . . . . ?
Dy2 N2 C63 C62 172.3(13) . . . . ?
C61 C62 C63 N2 2(3) . . . . ?
C61 N1 C64 N2 3(2) . . . . ?
Dy1 N1 C64 N2 -167.0(12) . . . . ?
C61 N1 C64 C65 179.4(14) . . . . ?
Dy1 N1 C64 C65 10(2) . . . . ?
C63 N2 C64 N1 -1(2) . . . . ?
Dy2 N2 C64 N1 -174.3(11) . . . . ?
C63 N2 C64 C65 -178.3(15) . . . . ?
Dy2 N2 C64 C65 8.5(18) . . . . ?
C66 N3 C65 N4 -4(3) . . . . ?
Dy2 N3 C65 N4 147.3(13) . . . . ?
C66 N3 C65 C64 177.5(16) . . . . ?
Dy2 N3 C65 C64 -31(2) . . . . ?
O7 N4 C65 N3 -172.2(15) . . . . ?
C68 N4 C65 N3 4(3) . . . . ?
O7 N4 C65 C64 7(2) . . . . ?
C68 N4 C65 C64 -177.2(15) . . . . ?
N1 C64 C65 N3 -161.6(15) . . . . ?
N2 C64 C65 N3 16(2) . . . . ?
N1 C64 C65 N4 20(2) . . . . ?
N2 C64 C65 N4 -163.0(15) . . . . ?
C65 N3 C66 C67 0(3) . . . . ?
Dy2 N3 C66 C67 -151.3(17) . . . . ?
N3 C66 C67 C68 2(3) . . . . ?
N3 C66 C67 C69 -167(4) . . . . ?
N3 C66 C67 C69B 162(5) . . . . ?
O7 N4 C68 C67 175.5(19) . . . . ?
C65 N4 C68 C67 -1(3) . . . . ?
C66 C67 C68 N4 -2(3) . . . . ?
C69 C67 C68 N4 167(4) . . . . ?
C69B C67 C68 N4 -163(4) . . . . ?
F73 C71 C72 F74 23(3) . . . . ?
F71 C71 C72 F74 -101(2) . . . . ?
F72 C71 C72 F74 139.6(17) . . . . ?
F73 C71 C72 F75 138.2(19) . . . . ?
F71 C71 C72 F75 14(3) . . . . ?
F72 C71 C72 F75 -105.6(19) . . . . ?
F73 C71 C72 C73 -105(2) . . . . ?
F71 C71 C72 C73 131(2) . . . . ?
F72 C71 C72 C73 11(3) . . . . ?
F74 C72 C73 F76 173.0(14) . . . . ?
F75 C72 C73 F76 57.2(19) . . . . ?
C71 C72 C73 F76 -60(2) . . . . ?
F74 C72 C73 F77 56.9(19) . . . . ?
F75 C72 C73 F77 -58.9(18) . . . . ?
C71 C72 C73 F77 -176.2(16) . . . . ?
F74 C72 C73 C74 -62(2) . . . . ?
F75 C72 C73 C74 -177.4(14) . . . . ?
C71 C72 C73 C74 65(2) . . . . ?
Dy2 O71 C74 C75 -10(3) . . . . ?
Dy2 O71 C74 C73 170.4(11) . . . . ?
F76 C73 C74 O71 118.3(18) . . . . ?
F77 C73 C74 O71 -124.5(16) . . . . ?
C72 C73 C74 O71 -6(2) . . . . ?
F76 C73 C74 C75 -62(2) . . . . ?
F77 C73 C74 C75 56(2) . . . . ?
C72 C73 C74 C75 173.7(18) . . . . ?
O71 C74 C75 C76 -1(3) . . . . ?
C73 C74 C75 C76 179.0(17) . . . . ?
O71 C74 C75 C80 179.9(19) . . . . ?
C73 C74 C75 C80 0(3) . . . . ?
Dy2 O72 C76 C75 5(3) . . . . ?
Dy2 O72 C76 C77 -168.0(13) . . . . ?
C74 C75 C76 O72 3(3) . . . . ?
C80 C75 C76 O72 -177.9(17) . . . . ?
C74 C75 C76 C77 177(2) . . . . ?
C80 C75 C76 C77 -4(2) . . . . ?
O72 C76 C77 C81 -21(3) . . . . ?
C75 C76 C77 C81 164.8(16) . . . . ?
O72 C76 C77 C78 106(2) . . . . ?
C75 C76 C77 C78 -68.2(19) . . . . ?
O72 C76 C77 C82 -149.6(18) . . . . ?
C75 C76 C77 C82 36(2) . . . . ?
C76 C77 C78 C79 69.8(18) . . . . ?
C81 C77 C78 C79 -162.6(16) . . . . ?
C82 C77 C78 C79 -33.9(19) . . . . ?
C77 C78 C79 C80 -3.5(19) . . . . ?
C74 C75 C80 C82 149(2) . . . . ?
C76 C75 C80 C82 -30(2) . . . . ?
C74 C75 C80 C79 -107(2) . . . . ?
C76 C75 C80 C79 73.4(19) . . . . ?
C78 C79 C80 C75 -67.3(19) . . . . ?
C78 C79 C80 C82 39.3(19) . . . . ?
C75 C80 C82 C84 -67(2) . . . . ?
C79 C80 C82 C84 -175.1(17) . . . . ?
C75 C80 C82 C83 169.4(17) . . . . ?
C79 C80 C82 C83 61(2) . . . . ?
C75 C80 C82 C77 49.8(19) . . . . ?
C79 C80 C82 C77 -58.7(18) . . . . ?
C76 C77 C82 C84 65(2) . . . . ?
C81 C77 C82 C84 -62(2) . . . . ?
C78 C77 C82 C84 172.0(17) . . . . ?
C76 C77 C82 C83 -170.9(18) . . . . ?
C81 C77 C82 C83 63(3) . . . . ?
C78 C77 C82 C83 -63(2) . . . . ?
C76 C77 C82 C80 -50.4(18) . . . . ?
C81 C77 C82 C80 -176.8(18) . . . . ?
C78 C77 C82 C80 57.1(18) . . . . ?
F91 C91 C92 F94 146(4) . . . . ?
F92 C91 C92 F94 -45(5) . . . . ?
F93 C91 C92 F94 53(4) . . . . ?
F91 C91 C92 F95 -110(4) . . . . ?
F92 C91 C92 F95 58(4) . . . . ?
F93 C91 C92 F95 157(3) . . . . ?
F91 C91 C92 C93 12(6) . . . . ?
F92 C91 C92 C93 -179(3) . . . . ?
F93 C91 C92 C93 -81(4) . . . . ?
F94 C92 C93 F96 -77(3) . . . . ?
F95 C92 C93 F96 176(2) . . . . ?
C91 C92 C93 F96 58(4) . . . . ?
F94 C92 C93 F97 174(2) . . . . ?
F95 C92 C93 F97 67(3) . . . . ?
C91 C92 C93 F97 -51(4) . . . . ?
F94 C92 C93 C94 52(3) . . . . ?
F95 C92 C93 C94 -55(3) . . . . ?
C91 C92 C93 C94 -173(3) . . . . ?
Dy2 O73 C94 C95 11(3) . . . . ?
Dy2 O73 C94 C93 -166.7(13) . . . . ?
F96 C93 C94 O73 -161.6(18) . . . . ?
F97 C93 C94 O73 -47(3) . . . . ?
C92 C93 C94 O73 74(3) . . . . ?
F96 C93 C94 C95 21(3) . . . . ?
F97 C93 C94 C95 136(2) . . . . ?
C92 C93 C94 C95 -104(3) . . . . ?
O73 C94 C95 C96 11(3) . . . . ?
C93 C94 C95 C96 -172.1(18) . . . . ?
O73 C94 C95 C100 179(2) . . . . ?
C93 C94 C95 C100 -4(3) . . . . ?
Dy2 O74 C96 C95 -15(3) . . . . ?
Dy2 O74 C96 C97 165.8(13) . . . . ?
C94 C95 C96 O74 -8(3) . . . . ?
C100 C95 C96 O74 -178.8(18) . . . . ?
C94 C95 C96 C97 171.8(17) . . . . ?
C100 C95 C96 C97 1(2) . . . . ?
O74 C96 C97 C101 -16(3) . . . . ?
C95 C96 C97 C101 165.0(16) . . . . ?
O74 C96 C97 C102 -146.8(17) . . . . ?
C95 C96 C97 C102 33.7(19) . . . . ?
O74 C96 C97 C98 111.5(18) . . . . ?
C95 C96 C97 C98 -67.9(18) . . . . ?
C101 C97 C98 C99 -161.5(16) . . . . ?
C96 C97 C98 C99 70.6(18) . . . . ?
C102 C97 C98 C99 -31.5(19) . . . . ?
C97 C98 C99 C100 -3(2) . . . . ?
C94 C95 C100 C99 -98(3) . . . . ?
C96 C95 C100 C99 71.4(19) . . . . ?
C94 C95 C100 C102 156(2) . . . . ?
C96 C95 C100 C102 -34(2) . . . . ?
C98 C99 C100 C95 -66(2) . . . . ?
C98 C99 C100 C102 36.2(19) . . . . ?
C101 C97 C102 C104 -63(2) . . . . ?
C96 C97 C102 C104 66(2) . . . . ?
C98 C97 C102 C104 169.7(17) . . . . ?
C101 C97 C102 C103 61(2) . . . . ?
C96 C97 C102 C103 -169.8(17) . . . . ?
C98 C97 C102 C103 -66(2) . . . . ?
C101 C97 C102 C100 177.9(18) . . . . ?
C96 C97 C102 C100 -52.9(17) . . . . ?
C98 C97 C102 C100 50.8(17) . . . . ?
C95 C100 C102 C104 -65(2) . . . . ?
C99 C100 C102 C104 -172.6(16) . . . . ?
C95 C100 C102 C103 171.8(18) . . . . ?
C99 C100 C102 C103 64(2) . . . . ?
C95 C100 C102 C97 52.2(17) . . . . ?
C99 C100 C102 C97 -55.5(18) . . . . ?
F111 C111 C112 F115 -55(3) . . . . ?
F113 C111 C112 F115 -172(2) . . . . ?
F112 C111 C112 F115 70(2) . . . . ?
F111 C111 C112 F114 60(3) . . . . ?
F113 C111 C112 F114 -57(2) . . . . ?
F112 C111 C112 F114 -174.9(17) . . . . ?
F111 C111 C112 C113 -178(2) . . . . ?
F113 C111 C112 C113 65(3) . . . . ?
F112 C111 C112 C113 -53(3) . . . . ?
F115 C112 C113 F116 65(2) . . . . ?
F114 C112 C113 F116 -61(2) . . . . ?
C111 C112 C113 F116 -176(2) . . . . ?
F115 C112 C113 F117 -44(2) . . . . ?
F114 C112 C113 F117 -169.0(16) . . . . ?
C111 C112 C113 F117 76(3) . . . . ?
F115 C112 C113 C114 -169.1(19) . . . . ?
F114 C112 C113 C114 66(2) . . . . ?
C111 C112 C113 C114 -49(3) . . . . ?
Dy2 O75 C114 C115 -6(3) . . . . ?
Dy2 O75 C114 C113 175.9(12) . . . . ?
F116 C113 C114 O75 -153.1(17) . . . . ?
F117 C113 C114 O75 -38(2) . . . . ?
C112 C113 C114 O75 88(2) . . . . ?
F116 C113 C114 C115 29(3) . . . . ?
F117 C113 C114 C115 143.3(18) . . . . ?
C112 C113 C114 C115 -91(2) . . . . ?
O75 C114 C115 C116 7(3) . . . . ?
C113 C114 C115 C116 -175.1(17) . . . . ?
O75 C114 C115 C120 -174(2) . . . . ?
C113 C114 C115 C120 4(3) . . . . ?
Dy2 O76 C116 C115 -9(3) . . . . ?
Dy2 O76 C116 C117 178.2(11) . . . . ?
C114 C115 C116 O76 1(3) . . . . ?
C120 C115 C116 O76 -178.7(16) . . . . ?
C114 C115 C116 C117 174.8(17) . . . . ?
C120 C115 C116 C117 -4.6(19) . . . . ?
O76 C116 C117 C121 -20(2) . . . . ?
C115 C116 C117 C121 165.4(15) . . . . ?
O76 C116 C117 C118 105.7(18) . . . . ?
C115 C116 C117 C118 -68.5(17) . . . . ?
O76 C116 C117 C122 -147.0(16) . . . . ?
C115 C116 C117 C122 38.8(16) . . . . ?
C121 C117 C118 C119 -161.4(15) . . . . ?
C116 C117 C118 C119 72.9(18) . . . . ?
C122 C117 C118 C119 -30.7(18) . . . . ?
C117 C118 C119 C120 -5.8(19) . . . . ?
C114 C115 C120 C119 -107(2) . . . . ?
C116 C115 C120 C119 72.7(18) . . . . ?
C114 C115 C120 C122 149(2) . . . . ?
C116 C115 C120 C122 -31.3(18) . . . . ?
C118 C119 C120 C115 -65.8(19) . . . . ?
C118 C119 C120 C122 39.6(17) . . . . ?
C121 C117 C122 C123 -62(2) . . . . ?
C116 C117 C122 C123 61.1(18) . . . . ?
C118 C117 C122 C123 169.1(16) . . . . ?
C121 C117 C122 C124 64(2) . . . . ?
C116 C117 C122 C124 -172.6(15) . . . . ?
C118 C117 C122 C124 -64.5(19) . . . . ?
C121 C117 C122 C120 -178.0(14) . . . . ?
C116 C117 C122 C120 -54.5(14) . . . . ?
C118 C117 C122 C120 53.6(15) . . . . ?
C115 C120 C122 C123 -66.4(18) . . . . ?
C119 C120 C122 C123 -174.8(14) . . . . ?
C115 C120 C122 C124 170.8(16) . . . . ?
C119 C120 C122 C124 62.4(18) . . . . ?
C115 C120 C122 C117 53.0(15) . . . . ?
C119 C120 C122 C117 -55.5(14) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HD396M2                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_HD390
_database_code_depnum_ccdc_archive 'CCDC 2482211'
loop_
_audit_author_name
_audit_author_address
'fabrice Pointillart' 'Universite de Rennes'
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 15 avril 2021                                            #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H34 Dy6 F84 N8 O34'
_chemical_formula_sum            'C88 H34 Dy6 F84 N8 O34'
_chemical_formula_weight         4318.23
_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                   16.4799(9)
_cell_length_b                   19.9305(11)
_cell_length_c                   43.082(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.330(3)
_cell_angle_gamma                90
_cell_volume                     14126.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.1521
_cell_measurement_theta_max      24.4512
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0245745
_diffrn_orient_matrix_UB_21      -0.0423179
_diffrn_orient_matrix_UB_31      0.0360532
_diffrn_orient_matrix_UB_12      0.0434539
_diffrn_orient_matrix_UB_22      -0.0041591
_diffrn_orient_matrix_UB_32      0.0247372
_diffrn_orient_matrix_UB_13      -0.0073722
_diffrn_orient_matrix_UB_23      0.0156102
_diffrn_orient_matrix_UB_33      0.0155747


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             8168
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.314
_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  0.160
_exptl_absorpt_correction_T_max  0.225

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        4                                        #
# Total number of frames     :      782                                        #
# Total length of scans      :   391.00 (deg.)                                 #
# Rotation speed             :    24.00 sec./deg.                              #
# Total exposition time      :      2 h  36.4 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range  Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   12.0  0.50    42.0   228  114.0  338.7  242.0   39.5   23.2 150.0 #
#  2 Omega   12.0  0.50    42.0   227  113.5  338.7  237.2  114.7   33.5 150.0 #
#  3 Omega   12.0  0.50    42.0   167   83.5  338.7  331.0   73.0  305.5 150.0 #
#  4 Omega   12.0  0.50    42.0   160   80.0   21.3  310.0   18.0   46.6 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.1027
_diffrn_reflns_av_r_equivalents  0.0790
_diffrn_reflns_number            110377
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         0.947
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             32166
_reflns_number_gt                17051
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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)+(0.1211P)²+87.4711P] 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         32166
_refine_ls_number_parameters     2083
_refine_ls_number_restraints     2426
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2713
_refine_ls_wR_factor_gt          0.2202
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.390
_refine_diff_density_min         -3.270
_refine_diff_density_rms         0.187

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.86340(4) 0.33983(4) 0.38741(2) 0.0457(2) Uani 0.8027(11) 1 d D . P A 1
Dy2 Dy 0.80199(4) 0.16786(4) 0.38586(2) 0.0470(2) Uani 0.8027(11) 1 d D . P A 1
Dy3 Dy 1.02681(4) 0.20661(6) 0.38346(2) 0.0601(3) Uani 0.8027(11) 1 d D . P A 1
Dy4 Dy 0.89960(5) 0.23609(6) 0.31436(2) 0.0620(3) Uani 0.8027(11) 1 d D . P A 1
Dy1B Dy 0.89019(19) 0.31848(18) 0.40051(8) 0.0457(2) Uani 0.1973(11) 1 d D . P
A 2
Dy2B Dy 0.78221(19) 0.1711(2) 0.37226(10) 0.0470(2) Uani 0.1973(11) 1 d D . P A
2
Dy3B Dy 1.01250(16) 0.1614(2) 0.38121(8) 0.0601(3) Uani 0.1973(11) 1 d D . P A
2
Dy4B Dy 0.9221(2) 0.2583(3) 0.31943(9) 0.0620(3) Uani 0.1973(11) 1 d D . P A 2
Dy5 Dy 0.63098(3) 0.26220(4) 0.53551(2) 0.05609(19) Uani 1 1 d . . . . .
Dy6 Dy 1.20464(7) 0.02441(7) 0.24211(3) 0.0553(3) Uani 0.5320(11) 1 d . . P A 1
Dy6B Dy 1.19606(8) -0.01718(8) 0.24893(4) 0.0553(3) Uani 0.4680(11) 1 d . . P A
2
O1 O 0.8488(6) 0.4070(6) 0.3412(2) 0.086(3) Uani 1 1 d . . . . .
O2 O 0.7590(7) 0.4092(5) 0.3921(3) 0.088(3) Uani 1 1 d . . . . .
O3 O 0.9457(6) 0.4332(6) 0.3954(2) 0.082(3) Uani 1 1 d . . . . .
O4 O 0.8718(7) 0.3629(5) 0.4419(2) 0.076(3) Uani 1 1 d . . . . .
O5 O 0.7306(5) 0.1266(5) 0.4259(3) 0.081(3) Uani 1 1 d . . . . .
O6 O 0.8836(7) 0.0852(6) 0.4129(3) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.6628(5) 0.1810(5) 0.3703(2) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.7627(5) 0.0666(5) 0.3613(3) 0.083(3) Uani 1 1 d . . . . .
O9 O 1.0649(5) 0.1559(6) 0.4311(2) 0.077(3) Uani 1 1 d . . . . .
O10 O 1.0737(7) 0.0958(7) 0.3736(3) 0.108(4) Uani 1 1 d . . . . .
O11 O 1.0654(7) 0.2983(6) 0.4163(3) 0.102(4) Uani 1 1 d . . . . .
O12 O 1.1610(6) 0.2225(8) 0.3798(3) 0.117(5) Uani 1 1 d . . . . .
O13 O 0.7873(6) 0.1651(7) 0.3028(3) 0.113(5) Uani 1 1 d . . . . .
O14 O 0.9183(6) 0.1889(8) 0.2675(3) 0.113(5) Uani 1 1 d . . . . .
O15 O 0.8083(5) 0.3011(6) 0.2854(2) 0.080(3) Uani 1 1 d . . . . .
O16 O 0.9813(7) 0.3141(7) 0.2880(2) 0.095(4) Uani 1 1 d . . . . .
O17 O 0.9087(4) 0.2312(5) 0.40680(19) 0.066(3) Uani 0.8027(11) 1 d . . P A 1
H17 H 0.914541 0.229017 0.430014 0.079 Uiso 0.8027(11) 1 calc R U P A 1
O18 O 0.8094(5) 0.2643(4) 0.35298(19) 0.056(2) Uani 0.8027(11) 1 d . . P A 1
H18 H 0.754823 0.278393 0.343914 0.068 Uiso 0.8027(11) 1 calc R U P A 1
O19 O 0.9671(5) 0.2966(6) 0.3573(2) 0.082(3) Uani 0.8027(11) 1 d . . P A 1
H19 H 1.006617 0.331198 0.350741 0.098 Uiso 0.8027(11) 1 calc R U P A 1
O20 O 0.9107(5) 0.1590(5) 0.3543(2) 0.069(3) Uani 0.8027(11) 1 d . . P A 1
H20 H 0.920170 0.112206 0.347013 0.083 Uiso 0.8027(11) 1 calc R U P A 1
O17B O 0.9087(4) 0.2312(5) 0.40680(19) 0.066(3) Uani 0.1973(11) 1 d . . P A 2
H17B H 0.906875 0.219635 0.429335 0.079 Uiso 0.1973(11) 1 calc R U P A 2
O18B O 0.8094(5) 0.2643(4) 0.35298(19) 0.056(2) Uani 0.1973(11) 1 d . . P A 2
H18B H 0.761402 0.290589 0.344514 0.068 Uiso 0.1973(11) 1 calc R U P A 2
O19B O 0.9671(5) 0.2966(6) 0.3573(2) 0.082(3) Uani 0.1973(11) 1 d . . P A 2
H19B H 1.013775 0.327831 0.354813 0.098 Uiso 0.1973(11) 1 calc R U P A 2
O20B O 0.9107(5) 0.1590(5) 0.3543(2) 0.069(3) Uani 0.1973(11) 1 d . . P A 2
H20B H 0.911239 0.117571 0.341242 0.083 Uiso 0.1973(11) 1 calc R U P A 2
O21 O 0.6455(5) 0.1505(5) 0.5494(2) 0.067(3) Uani 1 1 d . . . . .
O22 O 0.5332(6) 0.2031(6) 0.5065(2) 0.092(4) Uani 1 1 d . . . . .
O23 O 0.5540(6) 0.2501(6) 0.5781(2) 0.079(3) Uani 1 1 d . . . . .
O24 O 0.5163(5) 0.3304(6) 0.5273(2) 0.083(3) Uani 1 1 d . . . . .
O25 O 0.6683(6) 0.3726(5) 0.5417(2) 0.076(3) Uani 1 1 d . . . . .
O26 O 0.7403(5) 0.2666(6) 0.5718(2) 0.078(3) Uani 1 1 d . . . . .
O27 O 0.7620(4) 0.2681(4) 0.41264(16) 0.0415(17) Uani 1 1 d . . . . .
O37 O 1.0389(5) 0.1949(7) 0.3256(2) 0.087(3) Uani 1 1 d . . . . .
F1 F 0.9282(7) 0.4862(9) 0.3056(4) 0.164(5) Uani 0.851(16) 1 d D . P B 1
F2 F 0.8109(9) 0.4893(8) 0.2844(3) 0.164(5) Uani 0.851(16) 1 d D . P B 1
F3 F 0.8521(10) 0.5686(6) 0.3130(3) 0.164(5) Uani 0.851(16) 1 d D . P B 1
C1 C 0.8531(6) 0.5026(6) 0.3108(3) 0.111(5) Uani 1 1 d D U . . .
C2 C 0.8206(9) 0.4690(7) 0.3371(3) 0.098(4) Uani 1 1 d D U . . .
C3 C 0.7730(11) 0.5015(8) 0.3575(4) 0.101(4) Uani 1 1 d D U . . .
H3 H 0.762499 0.547984 0.354430 0.122 Uiso 1 1 calc R U . . .
C4 C 0.7393(10) 0.4694(7) 0.3827(4) 0.113(4) Uani 1 1 d D U . . .
C5 C 0.6804(9) 0.5070(6) 0.3997(3) 0.140(4) Uani 1 1 d D U . . .
F4 F 0.6820(11) 0.5728(5) 0.3950(4) 0.153(3) Uani 0.693(12) 1 d D U P C 1
F5 F 0.6034(8) 0.4876(8) 0.3917(4) 0.153(3) Uani 0.693(12) 1 d D U P C 1
F6 F 0.6883(11) 0.4972(8) 0.4304(3) 0.153(3) Uani 0.693(12) 1 d D U P C 1
F1B F 0.869(4) 0.4618(12) 0.2879(8) 0.164(5) Uani 0.149(16) 1 d D . P B 2
F2B F 0.805(2) 0.549(3) 0.2983(11) 0.164(5) Uani 0.149(16) 1 d D . P B 2
F3B F 0.923(2) 0.533(3) 0.3181(7) 0.164(5) Uani 0.149(16) 1 d D . P B 2
F4B F 0.6285(17) 0.5427(15) 0.3814(5) 0.153(3) Uani 0.307(12) 1 d D U P C 2
F5B F 0.6362(17) 0.4697(9) 0.4178(7) 0.153(3) Uani 0.307(12) 1 d D U P C 2
F6B F 0.7177(13) 0.5526(14) 0.4189(7) 0.153(3) Uani 0.307(12) 1 d D U P C 2
F7 F 0.9625(11) 0.5667(8) 0.3809(4) 0.181(7) Uani 1 1 d . . . . .
F8 F 1.0644(10) 0.5308(8) 0.3987(7) 0.244(12) Uani 1 1 d . . . . .
F9 F 0.9935(13) 0.5879(8) 0.4254(4) 0.207(10) Uani 1 1 d . . . . .
C6 C 0.9924(15) 0.5394(13) 0.4074(6) 0.123(8) Uani 1 1 d . U . . .
C7 C 0.9487(11) 0.4780(9) 0.4134(4) 0.090(5) Uani 1 1 d . U . . .
C8 C 0.9240(14) 0.4737(10) 0.4452(5) 0.124(7) Uani 1 1 d . U . . .
H8 H 0.929107 0.511846 0.458423 0.148 Uiso 1 1 calc R U . . .
C9 C 0.8915(14) 0.4111(11) 0.4571(5) 0.131(7) Uani 1 1 d . U . . .
C10 C 0.8675(10) 0.4106(7) 0.4919(7) 0.187(7) Uani 1 1 d D U . . .
F10 F 0.7899(10) 0.4006(8) 0.4929(3) 0.201(7) Uani 1 1 d D U . . .
F11 F 0.9059(11) 0.3589(8) 0.5041(4) 0.234(8) Uani 1 1 d D U . . .
F12 F 0.8878(9) 0.4637(6) 0.5077(3) 0.183(6) Uani 1 1 d D U . . .
F13B F 0.5864(9) 0.0758(17) 0.4430(7) 0.147(5) Uani 0.360(12) 1 d D . P D 2
F14B F 0.6460(17) -0.0041(10) 0.4653(8) 0.147(5) Uani 0.360(12) 1 d D . P D 2
F15B F 0.6558(18) 0.0923(17) 0.4841(6) 0.147(5) Uani 0.360(12) 1 d D . P D 2
C11B C 0.6571(15) 0.0599(10) 0.4573(6) 0.128(9) Uani 0.360(12) 1 d D . P D 2
F13 F 0.6240(10) 0.1245(7) 0.4662(5) 0.147(5) Uani 0.640(12) 1 d D . P D 1
F14 F 0.6007(9) 0.0271(9) 0.4507(4) 0.147(5) Uani 0.640(12) 1 d D . P D 1
F15 F 0.6810(10) 0.0438(10) 0.4889(3) 0.147(5) Uani 0.640(12) 1 d D . P D 1
C11 C 0.6610(9) 0.0671(6) 0.4607(4) 0.128(9) Uani 0.640(12) 1 d D . P D 1
C12 C 0.7274(9) 0.0719(7) 0.4402(4) 0.111(7) Uani 1 1 d D . . . .
C13 C 0.7890(9) 0.0255(9) 0.4428(5) 0.119(8) Uani 1 1 d D . . . .
H13 H 0.780307 -0.014008 0.454448 0.143 Uiso 1 1 calc R U . . .
C14 C 0.8635(9) 0.0327(9) 0.4293(4) 0.103(6) Uani 1 1 d D . . . .
C15 C 0.9267(10) -0.0180(9) 0.4320(4) 0.140(10) Uani 1 1 d D . . . .
F16 F 0.9819(8) -0.0013(8) 0.4546(4) 0.185(7) Uani 1 1 d D . . . .
F17 F 0.9038(11) -0.0786(7) 0.4401(4) 0.194(8) Uani 1 1 d D . . . .
F18 F 0.9669(10) -0.0262(8) 0.4063(4) 0.185(8) Uani 1 1 d D . . . .
F19 F 0.5001(10) 0.2096(10) 0.3577(5) 0.140(5) Uani 0.566(14) 1 d D . P E 1
F20 F 0.5320(10) 0.1906(11) 0.4036(4) 0.140(5) Uani 0.566(14) 1 d D . P E 1
F21 F 0.4736(11) 0.1175(9) 0.3771(5) 0.140(5) Uani 0.566(14) 1 d D . P E 1
C16 C 0.5316(13) 0.1620(7) 0.3752(3) 0.152(7) Uani 1 1 d D U . . .
C17 C 0.6110(9) 0.1350(10) 0.3691(7) 0.140(6) Uani 1 1 d . U . . .
C18 C 0.6199(10) 0.0654(10) 0.3653(6) 0.142(6) Uani 1 1 d . U . . .
H18C H 0.572725 0.037956 0.364310 0.170 Uiso 1 1 calc R U . . .
C19 C 0.6984(10) 0.0340(10) 0.3626(7) 0.139(6) Uani 1 1 d . U . . .
C20 C 0.7043(7) -0.0415(12) 0.3522(4) 0.155(7) Uani 1 1 d D U . . .
F22 F 0.7368(17) -0.0699(10) 0.3777(5) 0.184(7) Uani 0.64(3) 1 d D . P F 1
F23 F 0.6329(10) -0.0674(14) 0.3447(6) 0.184(7) Uani 0.64(3) 1 d D . P F 1
F24 F 0.7534(13) -0.0477(13) 0.3295(5) 0.184(7) Uani 0.64(3) 1 d D . P F 1
F19B F 0.5112(14) 0.2230(10) 0.3844(8) 0.140(5) Uani 0.434(14) 1 d D . P E 2
F20B F 0.5016(13) 0.1644(15) 0.3455(4) 0.140(5) Uani 0.434(14) 1 d D . P E 2
F21B F 0.4764(14) 0.1237(11) 0.3875(6) 0.140(5) Uani 0.434(14) 1 d D . P E 2
F22B F 0.690(3) -0.0723(17) 0.3784(6) 0.184(7) Uani 0.36(3) 1 d D . P F 2
F23B F 0.6440(19) -0.053(2) 0.3314(9) 0.184(7) Uani 0.36(3) 1 d D . P F 2
F24B F 0.7730(16) -0.063(2) 0.3418(10) 0.184(7) Uani 0.36(3) 1 d D . P F 2
F25 F 1.0748(5) 0.1146(6) 0.4909(2) 0.125(4) Uani 1 1 d D . . . .
F26 F 1.1859(7) 0.1586(7) 0.4823(3) 0.190(8) Uani 1 1 d D . . . .
F27 F 1.1753(8) 0.0541(7) 0.4833(3) 0.183(7) Uani 1 1 d D . . . .
C21 C 1.1374(6) 0.1086(6) 0.4736(3) 0.103(7) Uani 1 1 d D . . . .
C22 C 1.1153(9) 0.1103(9) 0.4403(3) 0.098(6) Uani 1 1 d D . . . .
C23 C 1.1402(12) 0.0601(13) 0.4210(4) 0.157(12) Uani 1 1 d D . . . .
H23 H 1.176907 0.027506 0.429697 0.188 Uiso 1 1 calc R U . . .
C24 C 1.1152(10) 0.0534(10) 0.3892(4) 0.170(14) Uani 1 1 d D . . . .
C25 C 1.1414(8) -0.0018(9) 0.3699(3) 0.265(10) Uani 1 1 d D U . . .
F28 F 1.1884(9) -0.0469(8) 0.3848(4) 0.284(10) Uani 1 1 d D U . . .
F29 F 1.1845(10) 0.0175(9) 0.3463(4) 0.281(10) Uani 1 1 d D U . . .
F30 F 1.0803(9) -0.0372(8) 0.3566(4) 0.259(10) Uani 1 1 d D U . . .
F31 F 1.1041(11) 0.4146(8) 0.4486(5) 0.289(15) Uani 1 1 d D . . . .
F32 F 1.0686(10) 0.3338(10) 0.4751(3) 0.215(9) Uani 1 1 d D . . . .
F33 F 1.1896(9) 0.3621(7) 0.4765(3) 0.202(9) Uani 1 1 d D . . . .
C26 C 1.1258(8) 0.3546(10) 0.4580(5) 0.135(6) Uani 1 1 d D U . . .
C27 C 1.1326(11) 0.3097(13) 0.4308(5) 0.124(5) Uani 1 1 d . U . . .
C28 C 1.2102(10) 0.2816(12) 0.4242(5) 0.123(5) Uani 1 1 d . U . . .
H28 H 1.256987 0.291915 0.437195 0.147 Uiso 1 1 calc R U . . .
C29 C 1.2168(9) 0.2395(11) 0.3989(4) 0.120(5) Uani 1 1 d D U . . .
C30 C 1.2977(12) 0.2090(10) 0.3922(3) 0.121(6) Uani 0.593(13) 1 d D U P G 1
F34 F 1.3619(8) 0.2361(13) 0.4074(5) 0.161(5) Uani 0.593(13) 1 d D . P G 1
F35 F 1.3158(9) 0.2119(14) 0.3625(4) 0.161(5) Uani 0.593(13) 1 d D . P G 1
F36 F 1.3058(9) 0.1438(10) 0.3987(5) 0.161(5) Uani 0.593(13) 1 d D . P G 1
C30B C 1.299(2) 0.248(2) 0.3936(7) 0.121(6) Uani 0.407(13) 1 d D . P G 2
F34B F 1.3507(16) 0.240(2) 0.4182(6) 0.161(5) Uani 0.407(13) 1 d D . P G 2
F35B F 1.3308(14) 0.2873(19) 0.3730(6) 0.161(5) Uani 0.407(13) 1 d D . P G 2
F36B F 1.3052(17) 0.187(2) 0.3792(8) 0.161(5) Uani 0.407(13) 1 d D . P G 2
F37 F 0.6279(18) 0.1461(14) 0.3028(6) 0.142(6) Uani 0.477(12) 1 d D . P A 1
F38 F 0.6208(14) 0.1002(15) 0.2591(5) 0.142(6) Uani 0.477(12) 1 d D . P A 1
F39 F 0.6700(14) 0.0482(13) 0.2978(6) 0.142(6) Uani 0.477(12) 1 d D . P A 1
C31 C 0.6693(12) 0.1078(13) 0.2843(5) 0.134(6) Uani 0.477(12) 1 d D . P A 1
C32 C 0.7506(16) 0.133(2) 0.2794(7) 0.134(6) Uani 0.477(12) 1 d D . P A 1
C33 C 0.7832(19) 0.133(3) 0.2509(8) 0.134(6) Uani 0.477(12) 1 d D . P A 1
H33 H 0.749681 0.121294 0.233064 0.161 Uiso 0.477(12) 1 calc R U P A 1
C34 C 0.8657(17) 0.152(2) 0.2469(7) 0.134(6) Uani 0.477(12) 1 d D . P A 1
C35 C 0.9043(13) 0.1224(13) 0.2205(5) 0.134(6) Uani 0.477(12) 1 d D . P A 1
F40 F 0.9409(16) 0.1685(14) 0.2036(6) 0.166(6) Uani 0.477(12) 1 d D . P A 1
F41 F 0.9623(15) 0.0769(15) 0.2269(6) 0.166(6) Uani 0.477(12) 1 d D . P A 1
F42 F 0.8540(14) 0.0917(16) 0.1996(6) 0.166(6) Uani 0.477(12) 1 d D . P A 1
F37B F 0.6268(16) 0.1695(13) 0.2929(5) 0.142(6) Uani 0.523(12) 1 d D . P A 2
F38B F 0.6313(13) 0.1501(14) 0.2455(4) 0.142(6) Uani 0.523(12) 1 d D . P A 2
F39B F 0.6583(13) 0.0742(11) 0.2777(5) 0.142(6) Uani 0.523(12) 1 d D . P A 2
C31B C 0.6706(12) 0.1387(11) 0.2725(4) 0.134(6) Uani 0.523(12) 1 d D . P A 2
C32B C 0.7569(14) 0.155(2) 0.2735(7) 0.134(6) Uani 0.523(12) 1 d D . P A 2
C33B C 0.7995(19) 0.155(3) 0.2469(8) 0.134(6) Uani 0.523(12) 1 d D . P A 2
H33B H 0.774413 0.134399 0.229053 0.161 Uiso 0.523(12) 1 calc R U P A 2
C34B C 0.8776(16) 0.184(2) 0.2439(6) 0.134(6) Uani 0.523(12) 1 d D . P A 2
C35B C 0.9167(12) 0.1699(14) 0.2148(5) 0.134(6) Uani 0.523(12) 1 d D U P A 2
F40B F 0.9456(14) 0.2261(13) 0.2022(5) 0.166(6) Uani 0.523(12) 1 d D U P A 2
F41B F 0.9831(13) 0.1315(14) 0.2192(6) 0.166(6) Uani 0.523(12) 1 d D U P A 2
F42B F 0.8739(13) 0.1412(15) 0.1917(5) 0.166(6) Uani 0.523(12) 1 d D U P A 2
F43 F 0.6730(16) 0.3408(18) 0.2558(7) 0.158(6) Uani 0.397(10) 1 d D . P A 1
F44 F 0.6992(16) 0.2570(15) 0.2300(8) 0.158(6) Uani 0.397(10) 1 d D . P A 1
F45 F 0.7302(16) 0.3513(17) 0.2145(7) 0.158(6) Uani 0.397(10) 1 d D . P A 1
C36 C 0.7318(13) 0.3148(15) 0.2400(6) 0.130(6) Uani 0.397(10) 1 d D . P A 1
C37 C 0.8099(14) 0.310(2) 0.2572(8) 0.130(6) Uani 0.397(10) 1 d D . P A 1
C38 C 0.8794(16) 0.335(3) 0.2448(10) 0.130(6) Uani 0.397(10) 1 d D . P A 1
H38 H 0.876052 0.345214 0.223137 0.156 Uiso 0.397(10) 1 calc R U P A 1
C39 C 0.9545(15) 0.348(3) 0.2611(8) 0.130(6) Uani 0.397(10) 1 d D . P A 1
C40 C 1.0287(15) 0.3621(18) 0.2451(7) 0.130(6) Uani 0.397(10) 1 d D . P A 1
F46 F 1.0859(18) 0.388(2) 0.2652(7) 0.169(6) Uani 0.397(10) 1 d D . P A 1
F47 F 1.021(3) 0.406(2) 0.2221(8) 0.169(6) Uani 0.397(10) 1 d D . P A 1
F48 F 1.066(2) 0.3091(17) 0.2339(8) 0.169(6) Uani 0.397(10) 1 d D . P A 1
F43B F 0.6878(11) 0.3906(13) 0.2692(5) 0.158(6) Uani 0.603(10) 1 d D . P A 2
F44B F 0.6858(12) 0.3200(12) 0.2371(6) 0.158(6) Uani 0.603(10) 1 d D . P A 2
F45B F 0.7363(11) 0.4145(12) 0.2281(5) 0.158(6) Uani 0.603(10) 1 d D . P A 2
C36B C 0.7370(11) 0.3666(12) 0.2486(5) 0.130(6) Uani 0.603(10) 1 d D . P A 2
C37B C 0.8151(11) 0.3427(17) 0.2612(7) 0.130(6) Uani 0.603(10) 1 d D . P A 2
C38B C 0.8881(11) 0.365(2) 0.2506(7) 0.130(6) Uani 0.603(10) 1 d D . P A 2
H38B H 0.885269 0.391859 0.232424 0.156 Uiso 0.603(10) 1 calc R U P A 2
C39B C 0.9675(11) 0.351(2) 0.2643(7) 0.130(6) Uani 0.603(10) 1 d D . P A 2
C40B C 1.0380(11) 0.3738(14) 0.2476(5) 0.130(6) Uani 0.603(10) 1 d D . P A 2
F46B F 1.0590(13) 0.4351(13) 0.2575(5) 0.169(6) Uani 0.603(10) 1 d D . P A 2
F47B F 1.0236(17) 0.3767(16) 0.2171(5) 0.169(6) Uani 0.603(10) 1 d D . P A 2
F48B F 1.1039(12) 0.3363(14) 0.2513(6) 0.169(6) Uani 0.603(10) 1 d D . P A 2
F51 F 0.6825(9) 0.0165(7) 0.5629(4) 0.149(5) Uani 1 1 d . . . . .
F52 F 0.6402(8) 0.0741(6) 0.6013(3) 0.129(4) Uani 1 1 d . . . . .
F53 F 0.5646(7) 0.0041(6) 0.5762(3) 0.140(5) Uani 1 1 d . . . . .
C51 C 0.6186(12) 0.0467(10) 0.5727(5) 0.090(6) Uani 1 1 d . . . . .
C52 C 0.5938(9) 0.1039(8) 0.5505(3) 0.076(4) Uani 1 1 d . . . . .
C53 C 0.5183(10) 0.1033(9) 0.5341(4) 0.097(6) Uani 1 1 d . . . . .
H53 H 0.481717 0.067579 0.537554 0.116 Uiso 1 1 calc R U . . .
C54 C 0.4949(9) 0.1526(10) 0.5130(4) 0.096(6) Uani 1 1 d D . . . .
C55 C 0.4169(10) 0.1423(7) 0.4938(4) 0.159(14) Uani 1 1 d D . . . .
F54 F 0.4346(10) 0.1427(12) 0.4629(4) 0.169(7) Uani 0.627(13) 1 d D . P H 1
F55 F 0.3663(10) 0.1961(10) 0.4973(6) 0.169(7) Uani 0.627(13) 1 d D . P H 1
F56 F 0.3728(11) 0.0859(10) 0.4981(5) 0.169(7) Uani 0.627(13) 1 d D . P H 1
F54B F 0.4173(19) 0.0826(12) 0.4775(8) 0.169(7) Uani 0.373(13) 1 d D . P H 2
F55B F 0.3871(18) 0.1896(13) 0.4730(7) 0.169(7) Uani 0.373(13) 1 d D . P H 2
F56B F 0.3559(14) 0.133(2) 0.5144(6) 0.169(7) Uani 0.373(13) 1 d D . P H 2
F57 F 0.5152(12) 0.2303(14) 0.6349(5) 0.166(6) Uani 0.587(18) 1 d D . P I 1
F58 F 0.3903(13) 0.2521(13) 0.6263(5) 0.166(6) Uani 0.587(18) 1 d D . P I 1
F59 F 0.4418(18) 0.1658(10) 0.6067(5) 0.166(6) Uani 0.587(18) 1 d D . P I 1
F57B F 0.5022(17) 0.1906(16) 0.6303(7) 0.166(6) Uani 0.413(18) 1 d D . P I 2
F58B F 0.432(2) 0.2789(11) 0.6320(7) 0.166(6) Uani 0.413(18) 1 d D . P I 2
F59B F 0.3873(16) 0.1964(18) 0.6056(6) 0.166(6) Uani 0.413(18) 1 d D . P I 2
C56 C 0.4551(9) 0.2307(8) 0.6128(4) 0.122(5) Uani 1 1 d D U . . .
C57 C 0.4825(12) 0.2640(10) 0.5836(4) 0.103(4) Uani 1 1 d D U . . .
C58 C 0.4275(11) 0.3027(11) 0.5671(4) 0.098(4) Uani 1 1 d . U . . .
H58 H 0.374434 0.308602 0.574159 0.118 Uiso 1 1 calc R U . . .
C59 C 0.4492(9) 0.3342(10) 0.5391(4) 0.091(4) Uani 1 1 d . U . . .
C60 C 0.3874(10) 0.3787(13) 0.5206(4) 0.099(5) Uani 1 1 d . U . . .
F60 F 0.3142(6) 0.3756(9) 0.5313(3) 0.156(6) Uani 1 1 d . . . . .
F61 F 0.4116(8) 0.4427(9) 0.5234(4) 0.155(5) Uani 1 1 d . . . . .
F62 F 0.3838(7) 0.3645(9) 0.4911(3) 0.155(6) Uani 1 1 d . . . . .
F63B F 0.7621(19) 0.5170(14) 0.5727(10) 0.195(7) Uani 0.48(3) 1 d D . P J 2
F64B F 0.635(2) 0.5010(15) 0.5720(9) 0.195(7) Uani 0.48(3) 1 d D . P J 2
F65B F 0.697(2) 0.4984(16) 0.5302(7) 0.195(7) Uani 0.48(3) 1 d D . P J 2
C61B C 0.7028(17) 0.4789(10) 0.5600(7) 0.169(13) Uani 0.48(3) 1 d D U P J 2
F63 F 0.716(2) 0.5090(12) 0.5884(7) 0.195(7) Uani 0.52(3) 1 d D . P J 1
F64 F 0.6077(12) 0.4862(14) 0.5616(8) 0.195(7) Uani 0.52(3) 1 d D . P J 1
F65 F 0.7146(18) 0.5091(12) 0.5392(7) 0.195(7) Uani 0.52(3) 1 d D . P J 1
C61 C 0.6873(14) 0.4764(10) 0.5635(6) 0.169(13) Uani 0.52(3) 1 d D U P J 1
C62 C 0.7120(9) 0.4045(7) 0.5625(4) 0.080(4) Uani 1 1 d D . . . .
C63 C 0.7686(8) 0.3793(8) 0.5834(3) 0.075(4) Uani 1 1 d D . . . .
H63 H 0.800142 0.408830 0.596550 0.090 Uiso 1 1 calc R U . . .
C64 C 0.7804(7) 0.3121(7) 0.5856(3) 0.061(4) Uani 1 1 d D . . . .
C65 C 0.8560(8) 0.2856(8) 0.6042(3) 0.095(6) Uani 1 1 d D . . . .
F66 F 0.8869(8) 0.3300(6) 0.6243(3) 0.162(6) Uani 1 1 d D . . . .
F67 F 0.9134(7) 0.2703(9) 0.5853(3) 0.174(7) Uani 1 1 d D . . . .
F68 F 0.8408(7) 0.2313(6) 0.6193(3) 0.126(4) Uani 1 1 d D . . . .
N21 N 0.6436(5) 0.2933(5) 0.4784(2) 0.045(2) Uani 1 1 d D . . . .
C66 C 0.5812(7) 0.3268(6) 0.4640(3) 0.055(3) Uani 1 1 d D . . . .
H66 H 0.540388 0.344261 0.476506 0.066 Uiso 1 1 calc R U . . .
C67 C 0.5727(7) 0.3375(6) 0.4323(3) 0.056(3) Uani 1 1 d D . . . .
C68 C 0.6377(6) 0.3163(5) 0.4159(2) 0.043(3) Uani 1 1 d D . . . .
H68 H 0.637138 0.323630 0.394109 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4993(8) 0.3695(8) 0.4172(3) 0.076(4) Uani 1 1 d D . . . .
H69A H 0.460979 0.380462 0.433034 0.114 Uiso 1 1 calc R U . . .
H69B H 0.514944 0.410636 0.406660 0.114 Uiso 1 1 calc R U . . .
H69C H 0.473450 0.338460 0.402013 0.114 Uiso 1 1 calc R U . . .
N24 N 0.7019(5) 0.2854(4) 0.43059(17) 0.0336(18) Uani 1 1 d D . . . .
C70 C 0.7051(5) 0.2719(5) 0.4611(2) 0.043(3) Uani 1 1 d D . . . .
C71 C 0.7706(6) 0.2348(6) 0.4783(3) 0.047(3) Uani 1 1 d D . . . .
N22 N 0.7548(5) 0.2185(6) 0.5076(2) 0.055(3) Uani 1 1 d D . . . .
C72 C 0.8121(7) 0.1828(8) 0.5247(3) 0.070(4) Uani 1 1 d D . . . .
H72 H 0.803248 0.172513 0.545748 0.084 Uiso 1 1 calc R U . . .
C73 C 0.8820(7) 0.1613(8) 0.5123(3) 0.077(4) Uani 1 1 d D . . . .
H73 H 0.919709 0.132907 0.523424 0.093 Uiso 1 1 calc R U . . .
C74 C 0.8945(7) 0.1832(7) 0.4830(3) 0.067(4) Uani 1 1 d D . . . .
H74 H 0.945179 0.173081 0.474613 0.080 Uiso 1 1 calc R U . . .
N23 N 0.8398(5) 0.2183(5) 0.4650(2) 0.054(3) Uani 1 1 d D . . . .
O31 O 1.0998(11) -0.0313(11) 0.2156(5) 0.065(5) Uani 0.5320(11) 1 d . . P A 1
O32 O 1.1544(13) 0.0946(11) 0.2029(5) 0.075(6) Uani 0.5320(11) 1 d . . P A 1
F81 F 0.9523(14) -0.0952(14) 0.2024(5) 0.172(6) Uani 0.5320(11) 1 d D . P A 1
F82 F 1.0400(15) -0.1356(13) 0.1739(7) 0.172(6) Uani 0.5320(11) 1 d D . P A 1
F83 F 0.9550(15) -0.0659(14) 0.1558(6) 0.172(6) Uani 0.5320(11) 1 d D . P A 1
C81 C 1.0029(13) -0.0790(11) 0.1807(5) 0.105(2) Uani 0.5320(11) 1 d D U P A 1
C82 C 1.0614(18) -0.0237(13) 0.1892(6) 0.105(2) Uani 0.5320(11) 1 d D U P A 1
C83 C 1.0705(18) 0.0306(13) 0.1712(7) 0.105(2) Uani 0.5320(11) 1 d D U P A 1
H83 H 1.042926 0.031934 0.151199 0.126 Uiso 0.5320(11) 1 calc R U P A 1
C84 C 1.1177(18) 0.0837(12) 0.1805(6) 0.105(2) Uani 0.5320(11) 1 d D U P A 1
C85 C 1.1273(14) 0.1412(12) 0.1573(6) 0.105(2) Uani 0.5320(11) 1 d D U P A 1
F84 F 1.0903(17) 0.1297(15) 0.1294(5) 0.171(5) Uani 0.5320(11) 1 d D . P A 1
F85 F 1.1013(18) 0.1986(12) 0.1677(6) 0.171(5) Uani 0.5320(11) 1 d D . P A 1
F86 F 1.2040(13) 0.1511(15) 0.1519(7) 0.171(5) Uani 0.5320(11) 1 d D . P A 1
O31B O 1.0887(13) -0.0720(12) 0.2231(5) 0.060(5) Uani 0.4680(11) 1 d . . P A 2
O32B O 1.1431(12) 0.0522(12) 0.2106(5) 0.060(5) Uani 0.4680(11) 1 d . . P A 2
F81B F 0.9774(17) -0.1630(15) 0.2081(6) 0.172(6) Uani 0.4680(11) 1 d D . P A 2
F82B F 1.0394(16) -0.1652(16) 0.1666(7) 0.172(6) Uani 0.4680(11) 1 d D . P A 2
F83B F 0.9390(16) -0.1099(15) 0.1658(7) 0.172(6) Uani 0.4680(11) 1 d D . P A 2
C81B C 1.0012(14) -0.1250(12) 0.1856(6) 0.101(5) Uani 0.4680(11) 1 d D U P A 2
C82B C 1.0509(18) -0.0652(13) 0.1960(7) 0.102(4) Uani 0.4680(11) 1 d D U P A 2
C83B C 1.060(2) -0.0143(14) 0.1752(7) 0.103(3) Uani 0.4680(11) 1 d D U P A 2
H83B H 1.038702 -0.019378 0.154375 0.124 Uiso 0.4680(11) 1 calc R U P A 2
C84B C 1.0982(19) 0.0431(12) 0.1840(6) 0.102(3) Uani 0.4680(11) 1 d D U P A 2
C85B C 1.1012(16) 0.1026(12) 0.1621(6) 0.105(4) Uani 0.4680(11) 1 d D U P A 2
F84B F 1.0414(17) 0.1082(17) 0.1403(7) 0.171(5) Uani 0.4680(11) 1 d D . P A 2
F85B F 1.100(2) 0.1602(13) 0.1777(7) 0.171(5) Uani 0.4680(11) 1 d D . P A 2
F86B F 1.1711(16) 0.1048(17) 0.1485(7) 0.171(5) Uani 0.4680(11) 1 d D . P A 2
O33 O 1.2667(10) -0.0307(10) 0.2020(4) 0.059(5) Uani 0.5320(11) 1 d . . P A 1
O34 O 1.3169(14) 0.0893(12) 0.2277(6) 0.087(8) Uani 0.5320(11) 1 d . . P A 1
F87 F 1.4282(13) 0.1707(13) 0.2375(4) 0.159(5) Uani 0.5320(11) 1 d D . P A 1
F88 F 1.3994(12) 0.1969(11) 0.1909(5) 0.159(5) Uani 0.5320(11) 1 d D . P A 1
F89 F 1.4955(10) 0.1300(13) 0.2019(6) 0.159(5) Uani 0.5320(11) 1 d D . P A 1
C86 C 1.4214(10) 0.1460(9) 0.2090(4) 0.080(5) Uani 0.5320(11) 1 d D U P A 1
C87 C 1.3612(13) 0.0899(11) 0.2057(6) 0.075(5) Uani 0.5320(11) 1 d D U P A 1
C88 C 1.3661(14) 0.0432(12) 0.1829(6) 0.073(4) Uani 0.5320(11) 1 d D U P A 1
H88 H 1.402909 0.048944 0.166987 0.087 Uiso 0.5320(11) 1 calc R U P A 1
C89 C 1.3172(15) -0.0123(12) 0.1833(6) 0.073(5) Uani 0.5320(11) 1 d D U P A 1
C90 C 1.3292(13) -0.0639(11) 0.1579(5) 0.076(5) Uani 0.5320(11) 1 d D U P A 1
F90 F 1.3519(15) -0.0370(11) 0.1316(4) 0.125(4) Uani 0.5320(11) 1 d D . P A 1
F91 F 1.2624(13) -0.0979(11) 0.1506(5) 0.125(4) Uani 0.5320(11) 1 d D . P A 1
F92 F 1.3892(13) -0.1066(11) 0.1651(5) 0.125(4) Uani 0.5320(11) 1 d D . P A 1
O33B O 1.2471(13) -0.0673(11) 0.2064(5) 0.065(6) Uani 0.4680(11) 1 d . . P A 2
O34B O 1.3102(12) 0.0481(14) 0.2352(5) 0.069(6) Uani 0.4680(11) 1 d . . P A 2
F87B F 1.3941(14) 0.1582(12) 0.2254(6) 0.159(5) Uani 0.4680(11) 1 d D . P A 2
F88B F 1.4518(15) 0.1197(14) 0.1868(5) 0.159(5) Uani 0.4680(11) 1 d D . P A 2
F89B F 1.4834(12) 0.0833(13) 0.2316(5) 0.159(5) Uani 0.4680(11) 1 d D . P A 2
C86B C 1.4196(12) 0.1010(11) 0.2131(5) 0.081(5) Uani 0.4680(11) 1 d D U P A 2
C87B C 1.3540(14) 0.0486(13) 0.2103(6) 0.077(5) Uani 0.4680(11) 1 d D U P A 2
C88B C 1.3480(18) 0.0046(15) 0.1863(7) 0.074(5) Uani 0.4680(11) 1 d D U P A 2
H88B H 1.381174 0.011463 0.169298 0.089 Uiso 0.4680(11) 1 calc R U P A 2
C89B C 1.2968(16) -0.0488(14) 0.1855(6) 0.074(5) Uani 0.4680(11) 1 d D U P A 2
C90B C 1.2974(14) -0.0970(12) 0.1579(5) 0.077(6) Uani 0.4680(11) 1 d D U P A 2
F90B F 1.3084(17) -0.0649(12) 0.1313(5) 0.125(4) Uani 0.4680(11) 1 d D . P A 2
F91B F 1.2344(14) -0.1353(12) 0.1534(5) 0.125(4) Uani 0.4680(11) 1 d D . P A 2
F92B F 1.3581(15) -0.1400(12) 0.1608(6) 0.125(4) Uani 0.4680(11) 1 d D . P A 2
O35 O 1.2109(10) -0.0798(9) 0.2679(4) 0.050(4) Uani 0.5320(11) 1 d . . P A 1
O36 O 1.3017(13) 0.0326(13) 0.2823(6) 0.079(7) Uani 0.5320(11) 1 d . . P A 1
F93 F 1.1390(11) -0.1743(10) 0.3011(5) 0.116(3) Uani 0.5320(11) 1 d D . P A 1
F94 F 1.2424(14) -0.2158(9) 0.2807(5) 0.116(3) Uani 0.5320(11) 1 d D . P A 1
F95 F 1.2475(13) -0.1888(10) 0.3277(4) 0.116(3) Uani 0.5320(11) 1 d D . P A 1
C91 C 1.2185(12) -0.1680(10) 0.2999(5) 0.082(6) Uani 0.5320(11) 1 d D U P A 1
C92 C 1.2468(14) -0.0994(11) 0.2914(6) 0.080(5) Uani 0.5320(11) 1 d D U P A 1
C93 C 1.3073(17) -0.0691(13) 0.3090(8) 0.081(6) Uani 0.5320(11) 1 d D U P A 1
H93 H 1.335188 -0.093071 0.325428 0.097 Uiso 0.5320(11) 1 calc R U P A 1
C94 C 1.3281(15) -0.0043(13) 0.3030(7) 0.085(6) Uani 0.5320(11) 1 d D U P A 1
C95 C 1.3979(13) 0.0286(12) 0.3223(6) 0.093(6) Uani 0.5320(11) 1 d D U P A 1
F96 F 1.4380(15) -0.0116(11) 0.3428(6) 0.136(5) Uani 0.5320(11) 1 d D . P A 1
F97 F 1.3731(13) 0.0820(11) 0.3363(6) 0.136(5) Uani 0.5320(11) 1 d D . P A 1
F98 F 1.4554(15) 0.0525(12) 0.3053(6) 0.136(5) Uani 0.5320(11) 1 d D . P A 1
O35B O 1.2054(12) -0.1200(11) 0.2733(5) 0.057(5) Uani 0.4680(11) 1 d . . P A 2
O36B O 1.2884(16) -0.0041(14) 0.2911(6) 0.070(7) Uani 0.4680(11) 1 d . . P A 2
F93B F 1.1479(12) -0.2219(11) 0.3067(6) 0.116(3) Uani 0.4680(11) 1 d D . P A 2
F94B F 1.2484(15) -0.2569(10) 0.2824(5) 0.116(3) Uani 0.4680(11) 1 d D . P A 2
F95B F 1.2623(14) -0.2371(11) 0.3303(5) 0.116(3) Uani 0.4680(11) 1 d D . P A 2
C91B C 1.2271(13) -0.2141(11) 0.3039(5) 0.083(6) Uani 0.4680(11) 1 d D U P A 2
C92B C 1.2499(17) -0.1429(11) 0.2970(7) 0.082(6) Uani 0.4680(11) 1 d D U P A 2
C93B C 1.3091(17) -0.1108(14) 0.3144(8) 0.081(6) Uani 0.4680(11) 1 d D U P A 2
H93B H 1.340927 -0.135337 0.329587 0.097 Uiso 0.4680(11) 1 calc R U P A 2
C94B C 1.3239(18) -0.0448(14) 0.3106(8) 0.084(6) Uani 0.4680(11) 1 d D U P A 2
C95B C 1.3933(14) -0.0101(13) 0.3293(6) 0.090(6) Uani 0.4680(11) 1 d D U P A 2
F96B F 1.4400(16) -0.0525(12) 0.3462(7) 0.136(5) Uani 0.4680(11) 1 d D . P A 2
F97B F 1.3655(15) 0.0341(13) 0.3489(6) 0.136(5) Uani 0.4680(11) 1 d D . P A 2
F98B F 1.4453(17) 0.0200(14) 0.3112(7) 0.136(5) Uani 0.4680(11) 1 d D . P A 2
N31 N 1.1772(9) 0.1324(9) 0.2730(4) 0.051(2) Uani 0.5320(11) 1 d D . P A 1
C96 C 1.2352(12) 0.1807(11) 0.2741(5) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
H96 H 1.281506 0.173844 0.262321 0.070 Uiso 0.5320(11) 1 calc R U P A 1
C97 C 1.2316(12) 0.2391(11) 0.2912(6) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
C98 C 1.1629(11) 0.2460(11) 0.3079(6) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
H98 H 1.155974 0.284917 0.320192 0.070 Uiso 0.5320(11) 1 calc R U P A 1
C99 C 1.2962(12) 0.2914(12) 0.2918(6) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
H99A H 1.281328 0.328394 0.305331 0.087 Uiso 0.5320(11) 1 calc R U P A 1
H99B H 1.347843 0.271795 0.299804 0.087 Uiso 0.5320(11) 1 calc R U P A 1
H99C H 1.302101 0.308363 0.270707 0.087 Uiso 0.5320(11) 1 calc R U P A 1
N34 N 1.1059(10) 0.1974(9) 0.3068(4) 0.051(2) Uani 0.5320(11) 1 d D . P A 1
C100 C 1.1114(11) 0.1401(10) 0.2901(5) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
C101 C 1.0528(11) 0.0838(10) 0.2892(5) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
N32 N 1.0786(9) 0.0281(8) 0.2755(4) 0.051(2) Uani 0.5320(11) 1 d D . P A 1
C102 C 1.0298(11) -0.0265(11) 0.2760(5) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
H102 H 1.047781 -0.066809 0.266766 0.070 Uiso 0.5320(11) 1 calc R U P A 1
C103 C 0.9564(11) -0.0268(11) 0.2890(5) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
H103 H 0.922308 -0.065259 0.288532 0.070 Uiso 0.5320(11) 1 calc R U P A 1
C104 C 0.9350(11) 0.0322(11) 0.3027(5) 0.058(2) Uani 0.5320(11) 1 d D . P A 1
H104 H 0.884276 0.034059 0.312073 0.070 Uiso 0.5320(11) 1 calc R U P A 1
N33 N 0.9816(9) 0.0875(9) 0.3036(4) 0.051(2) Uani 0.5320(11) 1 d D . P A 1
N31B N 1.1691(10) 0.0947(10) 0.2764(5) 0.051(2) Uani 0.4680(11) 1 d D . P A 2
C96B C 1.2252(14) 0.1438(12) 0.2755(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
H96B H 1.270795 0.135943 0.263409 0.070 Uiso 0.4680(11) 1 calc R U P A 2
C97B C 1.2214(13) 0.2046(12) 0.2907(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
C98B C 1.1529(13) 0.2137(12) 0.3074(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
H98B H 1.143701 0.255550 0.317133 0.070 Uiso 0.4680(11) 1 calc R U P A 2
C99B C 1.2887(14) 0.2535(13) 0.2900(7) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
H99D H 1.275374 0.293415 0.302037 0.087 Uiso 0.4680(11) 1 calc R U P A 2
H99E H 1.338711 0.233186 0.299146 0.087 Uiso 0.4680(11) 1 calc R U P A 2
H99F H 1.296584 0.266442 0.268471 0.087 Uiso 0.4680(11) 1 calc R U P A 2
N34B N 1.0989(12) 0.1627(10) 0.3098(5) 0.051(2) Uani 0.4680(11) 1 d D . P A 2
C200 C 1.1034(13) 0.1057(11) 0.2933(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
C201 C 1.0488(12) 0.0481(10) 0.2967(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
N32B N 1.0728(11) -0.0090(9) 0.2839(5) 0.051(2) Uani 0.4680(11) 1 d D . P A 2
C202 C 1.0250(12) -0.0643(12) 0.2860(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
H202 H 1.041551 -0.105058 0.276879 0.070 Uiso 0.4680(11) 1 calc R U P A 2
C203 C 0.9546(12) -0.0632(12) 0.3008(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
H203 H 0.921526 -0.101980 0.302133 0.070 Uiso 0.4680(11) 1 calc R U P A 2
C204 C 0.9336(13) -0.0032(12) 0.3138(6) 0.058(2) Uani 0.4680(11) 1 d D . P A 2
H204 H 0.885153 -0.001143 0.324743 0.070 Uiso 0.4680(11) 1 calc R U P A 2
N33B N 0.9788(11) 0.0532(10) 0.3118(5) 0.051(2) Uani 0.4680(11) 1 d D . P A 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 O2 2.225(12) . ?
Dy1 O18 2.259(8) . ?
Dy1 O3 2.317(9) . ?
Dy1 O19 2.367(9) . ?
Dy1 O4 2.391(9) . ?
Dy1 O1 2.400(12) . ?
Dy1 O17 2.423(10) . ?
Dy1 O27 2.496(6) . ?
Dy1 Dy2 3.5733(11) . ?
Dy1 Dy3 3.7926(12) . ?
Dy1 Dy4 3.8409(11) . ?
Dy2 O5 2.297(11) . ?
Dy2 O17 2.306(9) . ?
Dy2 O20 2.318(8) . ?
Dy2 O8 2.353(9) . ?
Dy2 O7 2.367(8) . ?
Dy2 O6 2.386(12) . ?
Dy2 O18 2.395(9) . ?
Dy2 O27 2.418(7) . ?
Dy2 Dy3 3.7919(9) . ?
Dy2 Dy4 3.8079(13) . ?
Dy3 O12 2.249(11) . ?
Dy3 O17 2.295(7) . ?
Dy3 O19 2.309(12) . ?
Dy3 O9 2.342(10) . ?
Dy3 O11 2.375(11) . ?
Dy3 O10 2.387(14) . ?
Dy3 O20 2.421(8) . ?
Dy3 O37 2.524(9) . ?
Dy3 Dy4 3.5884(11) . ?
Dy4 O14 2.264(11) . ?
Dy4 O15 2.299(10) . ?
Dy4 O20 2.305(11) . ?
Dy4 O13 2.359(11) . ?
Dy4 O18 2.362(7) . ?
Dy4 O16 2.388(12) . ?
Dy4 O19 2.423(9) . ?
Dy4 O37 2.460(8) . ?
Dy1B O17B 1.784(11) . ?
Dy1B O4 2.032(10) . ?
Dy1B O19B 2.354(9) . ?
Dy1B O27 2.423(7) . ?
Dy1B O3 2.478(10) . ?
Dy1B O18B 2.610(9) . ?
Dy1B O2 2.825(13) . ?
Dy1B Dy2B 3.608(5) . ?
Dy1B Dy4B 3.759(5) . ?
Dy1B Dy3B 3.840(5) . ?
Dy2B O7 1.975(9) . ?
Dy2B O18B 2.094(10) . ?
Dy2B O8 2.157(10) . ?
Dy2B O20B 2.309(8) . ?
Dy2B O27 2.634(8) . ?
Dy2B O5 2.661(12) . ?
Dy2B O17B 2.763(9) . ?
Dy2B O6 2.906(12) . ?
Dy2B C17 2.908(16) . ?
Dy2B Dy4B 3.758(6) . ?
Dy2B Dy3B 3.797(4) . ?
Dy3B O10 1.696(14) . ?
Dy3B O20B 1.984(9) . ?
Dy3B O9 2.274(10) . ?
Dy3B O17B 2.509(9) . ?
Dy3B O37 2.550(10) . ?
Dy3B O12 2.737(13) . ?
Dy3B C24 2.748(16) . ?
Dy3B O19B 2.965(13) . ?
Dy3B Dy4B 3.546(6) . ?
Dy4B O19B 1.911(10) . ?
Dy4B O16 2.044(13) . ?
Dy4B O37 2.306(10) . ?
Dy4B O18B 2.421(8) . ?
Dy4B O15 2.465(10) . ?
Dy4B O20B 2.498(12) . ?
Dy4B O14 2.628(12) . ?
Dy5 O25 2.296(10) . ?
Dy5 O23 2.303(9) . ?
Dy5 O22 2.306(9) . ?
Dy5 O21 2.314(10) . ?
Dy5 O26 2.319(8) . ?
Dy5 O24 2.339(10) . ?
Dy5 N21 2.557(9) . ?
Dy5 N22 2.578(9) . ?
Dy6 O36 2.29(2) . ?
Dy6 O31 2.30(2) . ?
Dy6 O32 2.31(2) . ?
Dy6 O33 2.333(19) . ?
Dy6 O35 2.354(19) . ?
Dy6 O34 2.37(2) . ?
Dy6 N31 2.584(16) . ?
Dy6 N32 2.596(14) . ?
Dy6B O32B 2.29(2) . ?
Dy6B O33B 2.290(19) . ?
Dy6B O35B 2.30(2) . ?
Dy6B O31B 2.31(2) . ?
Dy6B O36B 2.31(3) . ?
Dy6B O34B 2.39(2) . ?
Dy6B N31B 2.576(18) . ?
Dy6B N32B 2.603(16) . ?
O1 C2 1.328(17) . ?
O2 C4 1.302(17) . ?
O3 C7 1.181(19) . ?
O4 C9 1.194(17) . ?
O5 C12 1.254(17) . ?
O6 C14 1.32(2) . ?
O7 C17 1.252(19) . ?
O8 C19 1.247(19) . ?
O9 C22 1.278(17) . ?
O10 C24 1.258(19) . ?
O11 C27 1.262(18) . ?
O12 C29 1.245(17) . ?
O13 C32 1.32(3) . ?
O13 C32B 1.35(3) . ?
O14 C34B 1.19(3) . ?
O14 C34 1.41(3) . ?
O15 C37 1.23(4) . ?
O15 C37B 1.34(3) . ?
O16 C39B 1.26(3) . ?
O16 C39 1.39(5) . ?
O17 H17 1.0000 . ?
O18 H18 1.0000 . ?
O19 H19 1.0000 . ?
O20 H20 1.0000 . ?
O17B H17B 1.0000 . ?
O18B H18B 1.0000 . ?
O19B H19B 1.0000 . ?
O20B H20B 1.0000 . ?
O21 C52 1.264(16) . ?
O22 C54 1.229(17) . ?
O23 C57 1.25(2) . ?
O24 C59 1.245(16) . ?
O25 C62 1.285(16) . ?
O26 C64 1.251(15) . ?
O27 N24 1.337(9) . ?
O37 N34B 1.390(19) . ?
O37 N34 1.406(17) . ?
F1 C1 1.312(9) . ?
F2 C1 1.327(9) . ?
F3 C1 1.319(9) . ?
C1 F2B 1.315(9) . ?
C1 F1B 1.316(9) . ?
C1 F3B 1.325(10) . ?
C1 C2 1.447(16) . ?
C2 C3 1.373(15) . ?
C3 C4 1.402(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.458(17) . ?
C5 F5B 1.324(10) . ?
C5 F4 1.328(9) . ?
C5 F6 1.332(9) . ?
C5 F4B 1.336(10) . ?
C5 F6B 1.351(10) . ?
C5 F5 1.352(9) . ?
F7 C6 1.33(2) . ?
F8 C6 1.28(3) . ?
F9 C6 1.24(3) . ?
C6 C7 1.45(2) . ?
C7 C8 1.46(3) . ?
C8 C9 1.46(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.58(3) . ?
C10 F12 1.291(13) . ?
C10 F10 1.298(13) . ?
C10 F11 1.303(13) . ?
F13B C11B 1.325(16) . ?
F14B C11B 1.336(16) . ?
F15B C11B 1.326(16) . ?
C11B C12 1.43(3) . ?
F13 C11 1.323(9) . ?
F14 C11 1.326(9) . ?
F15 C11 1.326(9) . ?
C11 C12 1.448(16) . ?
C12 C13 1.373(15) . ?
C13 C14 1.395(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.451(17) . ?
C15 F17 1.319(14) . ?
C15 F18 1.332(14) . ?
C15 F16 1.333(14) . ?
F19 C16 1.303(12) . ?
F20 C16 1.346(12) . ?
F21 C16 1.309(12) . ?
C16 F21B 1.323(12) . ?
C16 F19B 1.327(13) . ?
C16 F20B 1.349(12) . ?
C16 C17 1.45(3) . ?
C17 C18 1.41(3) . ?
C18 C19 1.45(2) . ?
C18 H18C 0.9500 . ?
C19 C20 1.57(3) . ?
C20 F23 1.309(13) . ?
C20 F24 1.311(12) . ?
C20 F24B 1.315(13) . ?
C20 F22 1.319(12) . ?
C20 F23B 1.319(13) . ?
C20 F22B 1.319(13) . ?
F25 C21 1.312(8) . ?
F26 C21 1.317(8) . ?
F27 C21 1.308(8) . ?
C21 C22 1.463(15) . ?
C22 C23 1.379(16) . ?
C23 C24 1.411(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.461(17) . ?
C25 F28 1.327(9) . ?
C25 F30 1.331(9) . ?
C25 F29 1.331(9) . ?
F31 C26 1.306(13) . ?
F32 C26 1.298(13) . ?
F33 C26 1.291(13) . ?
C26 C27 1.48(3) . ?
C27 C28 1.44(3) . ?
C28 C29 1.38(3) . ?
C28 H28 0.9500 . ?
C29 C30B 1.40(3) . ?
C29 C30 1.508(18) . ?
C30 F34 1.329(13) . ?
C30 F35 1.332(13) . ?
C30 F36 1.333(13) . ?
C30B F35B 1.32(2) . ?
C30B F34B 1.33(2) . ?
C30B F36B 1.36(2) . ?
F37 C31 1.321(9) . ?
F38 C31 1.320(9) . ?
F39 C31 1.322(9) . ?
C31 C32 1.455(17) . ?
C32 C33 1.368(18) . ?
C33 C34 1.430(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.460(18) . ?
C35 F41 1.334(10) . ?
C35 F42 1.335(10) . ?
C35 F40 1.338(10) . ?
F37B C31B 1.322(9) . ?
F38B C31B 1.319(9) . ?
F39B C31B 1.322(9) . ?
C31B C32B 1.460(17) . ?
C32B C33B 1.375(18) . ?
C33B C34B 1.420(18) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.469(18) . ?
C35B F42B 1.317(15) . ?
C35B F41B 1.340(15) . ?
C35B F40B 1.344(16) . ?
F43 C36 1.324(12) . ?
F44 C36 1.332(12) . ?
F45 C36 1.315(12) . ?
C36 C37 1.450(17) . ?
C37 C38 1.385(19) . ?
C38 C39 1.410(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.464(18) . ?
C40 F47 1.325(16) . ?
C40 F48 1.325(16) . ?
C40 F46 1.342(16) . ?
F43B C36B 1.328(15) . ?
F44B C36B 1.330(15) . ?
F45B C36B 1.298(15) . ?
C36B C37B 1.449(17) . ?
C37B C38B 1.384(18) . ?
C38B C39B 1.433(18) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.477(18) . ?
C40B F48B 1.321(15) . ?
C40B F47B 1.325(15) . ?
C40B F46B 1.333(16) . ?
F51 C51 1.30(2) . ?
F52 C51 1.37(2) . ?
F53 C51 1.244(18) . ?
C51 C52 1.53(2) . ?
C52 C53 1.395(19) . ?
C53 C54 1.38(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.502(15) . ?
C55 F56 1.357(12) . ?
C55 F55B 1.369(12) . ?
C55 F55 1.371(12) . ?
C55 F54 1.380(12) . ?
C55 F54B 1.382(12) . ?
C55 F56B 1.389(12) . ?
F57 C56 1.334(12) . ?
F58 C56 1.317(12) . ?
F59 C56 1.335(12) . ?
F57B C56 1.318(12) . ?
F58B C56 1.340(12) . ?
F59B C56 1.330(12) . ?
C56 C57 1.513(17) . ?
C57 C58 1.36(3) . ?
C58 C59 1.42(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.54(3) . ?
C60 F62 1.30(2) . ?
C60 F60 1.32(2) . ?
C60 F61 1.34(2) . ?
F63B C61B 1.332(15) . ?
F64B C61B 1.333(15) . ?
F65B C61B 1.339(15) . ?
C61B C62 1.494(18) . ?
F63 C61 1.319(15) . ?
F64 C61 1.323(15) . ?
F65 C61 1.333(15) . ?
C61 C62 1.492(16) . ?
C62 C63 1.354(16) . ?
C63 C64 1.355(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.536(14) . ?
C65 F68 1.294(14) . ?
C65 F67 1.318(16) . ?
C65 F66 1.319(15) . ?
N21 C66 1.347(13) . ?
N21 C70 1.361(11) . ?
C66 C67 1.383(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(13) . ?
C67 C69 1.483(15) . ?
C68 N24 1.350(12) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N24 C70 1.340(12) . ?
C70 C71 1.473(14) . ?
C71 N22 1.345(13) . ?
C71 N23 1.347(12) . ?
N22 C72 1.363(14) . ?
C72 C73 1.366(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.363(17) . ?
C73 H73 0.9500 . ?
C74 N23 1.349(14) . ?
C74 H74 0.9500 . ?
O31 C82 1.28(3) . ?
O32 C84 1.13(3) . ?
F81 C81 1.327(14) . ?
F82 C81 1.325(15) . ?
F83 C81 1.323(14) . ?
C81 C82 1.495(13) . ?
C82 C83 1.35(2) . ?
C83 C84 1.36(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.536(18) . ?
C85 F85 1.310(19) . ?
C85 F86 1.313(18) . ?
C85 F84 1.334(18) . ?
O31B C82B 1.30(3) . ?
O32B C84B 1.34(3) . ?
F81B C81B 1.309(15) . ?
F82B C81B 1.331(15) . ?
F83B C81B 1.331(15) . ?
C81B C82B 1.498(17) . ?
C82B C83B 1.36(2) . ?
C83B C84B 1.35(2) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.519(18) . ?
C85B F86B 1.322(18) . ?
C85B F84B 1.325(18) . ?
C85B F85B 1.333(19) . ?
O33 C89 1.25(3) . ?
O34 C87 1.23(3) . ?
F87 C86 1.320(10) . ?
F88 C86 1.317(10) . ?
F89 C86 1.315(10) . ?
C86 C87 1.497(13) . ?
C87 C88 1.357(19) . ?
C88 C89 1.37(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.522(14) . ?
C90 F91 1.313(18) . ?
C90 F92 1.328(17) . ?
C90 F90 1.330(18) . ?
O33B C89B 1.31(3) . ?
O34B C87B 1.33(3) . ?
F87B C86B 1.335(15) . ?
F88B C86B 1.333(14) . ?
F89B C86B 1.331(14) . ?
C86B C87B 1.502(16) . ?
C87B C88B 1.356(19) . ?
C88B C89B 1.36(2) . ?
C88B H88B 0.9500 . ?
C89B C90B 1.527(18) . ?
C90B F91B 1.295(19) . ?
C90B F92B 1.317(18) . ?
C90B F90B 1.336(19) . ?
O35 C92 1.21(3) . ?
O36 C94 1.22(4) . ?
F93 C91 1.322(14) . ?
F94 C91 1.336(14) . ?
F95 C91 1.330(14) . ?
C91 C92 1.497(14) . ?
C92 C93 1.358(19) . ?
C93 C94 1.37(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.527(18) . ?
C95 F97 1.302(19) . ?
C95 F98 1.318(18) . ?
C95 F96 1.340(18) . ?
O35B C92B 1.30(3) . ?
O36B C94B 1.28(4) . ?
F93B C91B 1.326(14) . ?
F94B C91B 1.321(15) . ?
F95B C91B 1.328(15) . ?
C91B C92B 1.502(17) . ?
C92B C93B 1.356(19) . ?
C93B C94B 1.35(2) . ?
C93B H93B 0.9500 . ?
C94B C95B 1.526(18) . ?
C95B F97B 1.322(19) . ?
C95B F96B 1.331(19) . ?
C95B F98B 1.332(18) . ?
N31 C100 1.354(16) . ?
N31 C96 1.356(18) . ?
C96 C97 1.38(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.383(17) . ?
C97 C99 1.489(19) . ?
C98 N34 1.349(17) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
N34 C100 1.356(17) . ?
C100 C101 1.479(18) . ?
C101 N32 1.339(17) . ?
C101 N33 1.361(16) . ?
N32 C102 1.354(19) . ?
C102 C103 1.362(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.37(2) . ?
C103 H103 0.9500 . ?
C104 N33 1.342(19) . ?
C104 H104 0.9500 . ?
N31B C96B 1.349(19) . ?
N31B C200 1.355(16) . ?
C96B C97B 1.38(2) . ?
C96B H96B 0.9500 . ?
C97B C98B 1.384(17) . ?
C97B C99B 1.48(2) . ?
C98B N34B 1.358(18) . ?
C98B H98B 0.9500 . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
N34B C200 1.345(18) . ?
C200 C201 1.470(19) . ?
C201 N32B 1.336(18) . ?
C201 N33B 1.362(16) . ?
N32B C202 1.360(19) . ?
C202 C203 1.356(19) . ?
C202 H202 0.9500 . ?
C203 C204 1.37(2) . ?
C203 H203 0.9500 . ?
C204 N33B 1.354(19) . ?
C204 H204 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O18 101.4(4) . . ?
O2 Dy1 O3 86.4(4) . . ?
O18 Dy1 O3 146.9(3) . . ?
O2 Dy1 O19 149.6(4) . . ?
O18 Dy1 O19 70.5(3) . . ?
O3 Dy1 O19 86.5(4) . . ?
O2 Dy1 O4 77.9(4) . . ?
O18 Dy1 O4 140.5(3) . . ?
O3 Dy1 O4 72.5(3) . . ?
O19 Dy1 O4 127.4(4) . . ?
O2 Dy1 O1 71.9(4) . . ?
O18 Dy1 O1 79.1(4) . . ?
O3 Dy1 O1 72.8(4) . . ?
O19 Dy1 O1 77.8(4) . . ?
O4 Dy1 O1 134.9(4) . . ?
O2 Dy1 O17 138.4(3) . . ?
O18 Dy1 O17 74.5(3) . . ?
O3 Dy1 O17 120.0(4) . . ?
O19 Dy1 O17 69.3(3) . . ?
O4 Dy1 O17 80.4(3) . . ?
O1 Dy1 O17 143.0(3) . . ?
O2 Dy1 O27 77.0(3) . . ?
O18 Dy1 O27 69.9(3) . . ?
O3 Dy1 O27 142.8(3) . . ?
O19 Dy1 O27 123.6(3) . . ?
O4 Dy1 O27 71.6(3) . . ?
O1 Dy1 O27 130.1(3) . . ?
O17 Dy1 O27 62.5(2) . . ?
O2 Dy1 Dy2 112.2(3) . . ?
O18 Dy1 Dy2 41.3(2) . . ?
O3 Dy1 Dy2 159.4(3) . . ?
O19 Dy1 Dy2 81.6(2) . . ?
O4 Dy1 Dy2 101.7(2) . . ?
O1 Dy1 Dy2 120.3(3) . . ?
O17 Dy1 Dy2 39.7(2) . . ?
O27 Dy1 Dy2 42.49(16) . . ?
O2 Dy1 Dy3 173.5(2) . . ?
O18 Dy1 Dy3 76.0(2) . . ?
O3 Dy1 Dy3 99.1(3) . . ?
O19 Dy1 Dy3 35.3(3) . . ?
O4 Dy1 Dy3 100.3(3) . . ?
O1 Dy1 Dy3 113.0(3) . . ?
O17 Dy1 Dy3 35.36(18) . . ?
O27 Dy1 Dy3 96.52(17) . . ?
Dy2 Dy1 Dy3 61.88(2) . . ?
O2 Dy1 Dy4 124.5(3) . . ?
O18 Dy1 Dy4 34.65(19) . . ?
O3 Dy1 Dy4 115.9(3) . . ?
O19 Dy1 Dy4 37.2(2) . . ?
O4 Dy1 Dy4 155.0(3) . . ?
O1 Dy1 Dy4 68.5(3) . . ?
O17 Dy1 Dy4 75.1(2) . . ?
O27 Dy1 Dy4 100.86(16) . . ?
Dy2 Dy1 Dy4 61.68(2) . . ?
Dy3 Dy1 Dy4 56.08(2) . . ?
O5 Dy2 O17 108.3(3) . . ?
O5 Dy2 O20 149.4(4) . . ?
O17 Dy2 O20 70.9(3) . . ?
O5 Dy2 O8 83.8(4) . . ?
O17 Dy2 O8 146.0(3) . . ?
O20 Dy2 O8 82.7(3) . . ?
O5 Dy2 O7 73.9(4) . . ?
O17 Dy2 O7 139.0(3) . . ?
O20 Dy2 O7 127.7(3) . . ?
O8 Dy2 O7 74.4(3) . . ?
O5 Dy2 O6 71.6(4) . . ?
O17 Dy2 O6 78.0(4) . . ?
O20 Dy2 O6 78.5(4) . . ?
O8 Dy2 O6 76.1(4) . . ?
O7 Dy2 O6 136.4(4) . . ?
O5 Dy2 O18 141.1(3) . . ?
O17 Dy2 O18 74.2(3) . . ?
O20 Dy2 O18 69.3(3) . . ?
O8 Dy2 O18 116.4(4) . . ?
O7 Dy2 O18 79.9(3) . . ?
O6 Dy2 O18 142.7(4) . . ?
O5 Dy2 O27 76.8(3) . . ?
O17 Dy2 O27 65.4(3) . . ?
O20 Dy2 O27 125.7(3) . . ?
O8 Dy2 O27 148.0(3) . . ?
O7 Dy2 O27 76.0(3) . . ?
O6 Dy2 O27 120.0(3) . . ?
O18 Dy2 O27 69.1(3) . . ?
O5 Dy2 Dy1 119.1(3) . . ?
O17 Dy2 Dy1 42.2(2) . . ?
O20 Dy2 Dy1 81.7(2) . . ?
O8 Dy2 Dy1 154.3(3) . . ?
O7 Dy2 Dy1 99.7(2) . . ?
O6 Dy2 Dy1 120.1(3) . . ?
O18 Dy2 Dy1 38.47(19) . . ?
O27 Dy2 Dy1 44.21(15) . . ?
O5 Dy2 Dy3 129.6(3) . . ?
O17 Dy2 Dy3 34.4(2) . . ?
O20 Dy2 Dy3 37.8(2) . . ?
O8 Dy2 Dy3 113.9(2) . . ?
O7 Dy2 Dy3 154.4(2) . . ?
O6 Dy2 Dy3 68.3(3) . . ?
O18 Dy2 Dy3 74.74(18) . . ?
O27 Dy2 Dy3 97.96(15) . . ?
Dy1 Dy2 Dy3 61.90(2) . . ?
O5 Dy2 Dy4 174.1(3) . . ?
O17 Dy2 Dy4 76.9(2) . . ?
O20 Dy2 Dy4 34.4(3) . . ?
O8 Dy2 Dy4 93.4(3) . . ?
O7 Dy2 Dy4 100.3(2) . . ?
O6 Dy2 Dy4 112.8(3) . . ?
O18 Dy2 Dy4 36.53(18) . . ?
O27 Dy2 Dy4 103.33(17) . . ?
Dy1 Dy2 Dy4 62.62(2) . . ?
Dy3 Dy2 Dy4 56.35(2) . . ?
O12 Dy3 O17 149.7(4) . . ?
O12 Dy3 O19 104.4(4) . . ?
O17 Dy3 O19 72.5(3) . . ?
O12 Dy3 O9 84.7(4) . . ?
O17 Dy3 O9 84.2(3) . . ?
O19 Dy3 O9 148.1(3) . . ?
O12 Dy3 O11 72.8(5) . . ?
O17 Dy3 O11 77.2(4) . . ?
O19 Dy3 O11 77.6(4) . . ?
O9 Dy3 O11 76.2(4) . . ?
O12 Dy3 O10 77.7(5) . . ?
O17 Dy3 O10 124.6(4) . . ?
O19 Dy3 O10 139.9(4) . . ?
O9 Dy3 O10 71.6(4) . . ?
O11 Dy3 O10 137.8(4) . . ?
O12 Dy3 O20 140.3(4) . . ?
O17 Dy3 O20 69.3(3) . . ?
O19 Dy3 O20 75.5(3) . . ?
O9 Dy3 O20 116.7(4) . . ?
O11 Dy3 O20 141.9(4) . . ?
O10 Dy3 O20 78.4(3) . . ?
O12 Dy3 O37 78.9(3) . . ?
O17 Dy3 O37 124.8(3) . . ?
O19 Dy3 O37 69.2(3) . . ?
O9 Dy3 O37 142.6(4) . . ?
O11 Dy3 O37 128.7(4) . . ?
O10 Dy3 O37 72.1(4) . . ?
O20 Dy3 O37 63.7(3) . . ?
O12 Dy3 Dy4 116.6(3) . . ?
O17 Dy3 Dy4 81.9(2) . . ?
O19 Dy3 Dy4 41.9(2) . . ?
O9 Dy3 Dy4 155.8(2) . . ?
O11 Dy3 Dy4 119.4(3) . . ?
O10 Dy3 Dy4 100.5(3) . . ?
O20 Dy3 Dy4 39.4(3) . . ?
O37 Dy3 Dy4 43.24(19) . . ?
O12 Dy3 Dy2 175.6(4) . . ?
O17 Dy3 Dy2 34.6(2) . . ?
O19 Dy3 Dy2 77.4(2) . . ?
O9 Dy3 Dy2 95.8(2) . . ?
O11 Dy3 Dy2 111.6(3) . . ?
O10 Dy3 Dy2 98.2(3) . . ?
O20 Dy3 Dy2 35.9(2) . . ?
O37 Dy3 Dy2 98.15(19) . . ?
Dy4 Dy3 Dy2 62.05(2) . . ?
O12 Dy3 Dy1 127.5(4) . . ?
O17 Dy3 Dy1 37.7(2) . . ?
O19 Dy3 Dy1 36.3(2) . . ?
O9 Dy3 Dy1 114.7(2) . . ?
O11 Dy3 Dy1 66.5(3) . . ?
O10 Dy3 Dy1 153.4(3) . . ?
O20 Dy3 Dy1 75.8(2) . . ?
O37 Dy3 Dy1 101.9(2) . . ?
Dy4 Dy3 Dy1 62.64(2) . . ?
Dy2 Dy3 Dy1 56.216(18) . . ?
O14 Dy4 O15 82.4(4) . . ?
O14 Dy4 O20 112.3(5) . . ?
O15 Dy4 O20 143.3(3) . . ?
O14 Dy4 O13 73.0(4) . . ?
O15 Dy4 O13 75.1(4) . . ?
O20 Dy4 O13 77.6(4) . . ?
O14 Dy4 O18 148.3(3) . . ?
O15 Dy4 O18 80.2(3) . . ?
O20 Dy4 O18 70.1(3) . . ?
O13 Dy4 O18 76.9(4) . . ?
O14 Dy4 O16 74.7(5) . . ?
O15 Dy4 O16 75.2(4) . . ?
O20 Dy4 O16 140.0(3) . . ?
O13 Dy4 O16 138.3(4) . . ?
O18 Dy4 O16 125.1(4) . . ?
O14 Dy4 O19 143.8(3) . . ?
O15 Dy4 O19 113.0(4) . . ?
O20 Dy4 O19 75.5(4) . . ?
O13 Dy4 O19 141.2(4) . . ?
O18 Dy4 O19 67.9(3) . . ?
O16 Dy4 O19 78.0(4) . . ?
O14 Dy4 O37 82.1(3) . . ?
O15 Dy4 O37 150.3(3) . . ?
O20 Dy4 O37 66.3(3) . . ?
O13 Dy4 O37 123.6(4) . . ?
O18 Dy4 O37 124.0(3) . . ?
O16 Dy4 O37 76.4(4) . . ?
O19 Dy4 O37 68.6(4) . . ?
O14 Dy4 Dy3 124.6(3) . . ?
O15 Dy4 Dy3 151.1(3) . . ?
O20 Dy4 Dy3 41.8(2) . . ?
O13 Dy4 Dy3 119.4(4) . . ?
O18 Dy4 Dy3 79.4(2) . . ?
O16 Dy4 Dy3 100.5(3) . . ?
O19 Dy4 Dy3 39.5(3) . . ?
O37 Dy4 Dy3 44.7(2) . . ?
O14 Dy4 Dy2 131.2(4) . . ?
O15 Dy4 Dy2 110.3(2) . . ?
O20 Dy4 Dy2 34.65(19) . . ?
O13 Dy4 Dy2 66.0(3) . . ?
O18 Dy4 Dy2 37.1(2) . . ?
O16 Dy4 Dy2 153.4(3) . . ?
O19 Dy4 Dy2 76.0(2) . . ?
O37 Dy4 Dy2 98.9(2) . . ?
Dy3 Dy4 Dy2 61.60(2) . . ?
O14 Dy4 Dy1 171.8(4) . . ?
O15 Dy4 Dy1 90.8(3) . . ?
O20 Dy4 Dy1 75.9(2) . . ?
O13 Dy4 Dy1 109.8(3) . . ?
O18 Dy4 Dy1 32.9(2) . . ?
O16 Dy4 Dy1 99.1(3) . . ?
O19 Dy4 Dy1 36.2(2) . . ?
O37 Dy4 Dy1 101.9(2) . . ?
Dy3 Dy4 Dy1 61.28(2) . . ?
Dy2 Dy4 Dy1 55.70(2) . . ?
O17B Dy1B O4 108.9(4) . . ?
O17B Dy1B O19B 81.1(4) . . ?
O4 Dy1B O19B 153.0(4) . . ?
O17B Dy1B O27 72.9(3) . . ?
O4 Dy1B O27 79.3(3) . . ?
O19B Dy1B O27 127.6(3) . . ?
O17B Dy1B O3 148.5(4) . . ?
O4 Dy1B O3 75.5(4) . . ?
O19B Dy1B O3 83.2(4) . . ?
O27 Dy1B O3 137.1(4) . . ?
O17B Dy1B O18B 77.9(3) . . ?
O4 Dy1B O18B 140.7(4) . . ?
O19B Dy1B O18B 64.9(3) . . ?
O27 Dy1B O18B 65.6(2) . . ?
O3 Dy1B O18B 119.1(3) . . ?
O17B Dy1B O2 140.0(3) . . ?
O4 Dy1B O2 71.4(4) . . ?
O19B Dy1B O2 117.4(4) . . ?
O27 Dy1B O2 67.8(3) . . ?
O3 Dy1B O2 71.5(4) . . ?
O18B Dy1B O2 79.2(3) . . ?
O17B Dy1B Dy2B 48.3(3) . . ?
O4 Dy1B Dy2B 123.7(3) . . ?
O19B Dy1B Dy2B 82.0(2) . . ?
O27 Dy1B Dy2B 46.88(18) . . ?
O3 Dy1B Dy2B 154.0(3) . . ?
O18B Dy1B Dy2B 34.9(2) . . ?
O2 Dy1B Dy2B 96.8(2) . . ?
O17B Dy1B Dy4B 78.4(3) . . ?
O4 Dy1B Dy4B 172.7(3) . . ?
O19B Dy1B Dy4B 25.1(2) . . ?
O27 Dy1B Dy4B 103.82(19) . . ?
O3 Dy1B Dy4B 98.0(3) . . ?
O18B Dy1B Dy4B 39.78(18) . . ?
O2 Dy1B Dy4B 103.5(3) . . ?
Dy2B Dy1B Dy4B 61.30(10) . . ?
O17B Dy1B Dy3B 31.9(3) . . ?
O4 Dy1B Dy3B 130.8(4) . . ?
O19B Dy1B Dy3B 50.5(3) . . ?
O27 Dy1B Dy3B 100.6(2) . . ?
O3 Dy1B Dy3B 122.1(3) . . ?
O18B Dy1B Dy3B 75.1(2) . . ?
O2 Dy1B Dy3B 154.3(3) . . ?
Dy2B Dy1B Dy3B 61.21(9) . . ?
Dy4B Dy1B Dy3B 55.62(10) . . ?
O7 Dy2B O18B 97.5(4) . . ?
O7 Dy2B O8 87.2(4) . . ?
O18B Dy2B O8 143.3(4) . . ?
O7 Dy2B O20B 157.9(4) . . ?
O18B Dy2B O20B 74.8(3) . . ?
O8 Dy2B O20B 87.3(4) . . ?
O7 Dy2B O27 78.0(3) . . ?
O18B Dy2B O27 69.5(3) . . ?
O8 Dy2B O27 146.2(4) . . ?
O20B Dy2B O27 116.8(3) . . ?
O7 Dy2B O5 72.7(4) . . ?
O18B Dy2B O5 136.7(3) . . ?
O8 Dy2B O5 79.5(4) . . ?
O20B Dy2B O5 127.0(4) . . ?
O27 Dy2B O5 67.2(3) . . ?
O7 Dy2B O17B 134.3(4) . . ?
O18B Dy2B O17B 69.9(3) . . ?
O8 Dy2B O17B 129.4(4) . . ?
O20B Dy2B O17B 63.1(3) . . ?
O27 Dy2B O17B 56.4(2) . . ?
O5 Dy2B O17B 86.9(3) . . ?
O7 Dy2B O6 128.5(4) . . ?
O18B Dy2B O6 129.2(3) . . ?
O8 Dy2B O6 68.7(4) . . ?
O20B Dy2B O6 68.5(4) . . ?
O27 Dy2B O6 97.2(3) . . ?
O5 Dy2B O6 58.8(3) . . ?
O17B Dy2B O6 62.7(3) . . ?
O7 Dy2B C17 20.1(5) . . ?
O18B Dy2B C17 115.5(6) . . ?
O8 Dy2B C17 67.6(4) . . ?
O20B Dy2B C17 149.9(5) . . ?
O27 Dy2B C17 93.0(4) . . ?
O5 Dy2B C17 66.4(6) . . ?
O17B Dy2B C17 146.3(5) . . ?
O6 Dy2B C17 113.9(6) . . ?
O7 Dy2B Dy1B 113.8(3) . . ?
O18B Dy2B Dy1B 45.5(2) . . ?
O8 Dy2B Dy1B 157.6(3) . . ?
O20B Dy2B Dy1B 75.8(2) . . ?
O27 Dy2B Dy1B 42.18(15) . . ?
O5 Dy2B Dy1B 98.9(2) . . ?
O17B Dy2B Dy1B 28.8(2) . . ?
O6 Dy2B Dy1B 91.2(3) . . ?
C17 Dy2B Dy1B 132.5(4) . . ?
O7 Dy2B Dy4B 124.9(4) . . ?
O18B Dy2B Dy4B 36.5(2) . . ?
O8 Dy2B Dy4B 113.7(3) . . ?
O20B Dy2B Dy4B 40.4(3) . . ?
O27 Dy2B Dy4B 99.57(19) . . ?
O5 Dy2B Dy4B 156.7(2) . . ?
O17B Dy2B Dy4B 69.9(2) . . ?
O6 Dy2B Dy4B 106.6(3) . . ?
C17 Dy2B Dy4B 135.6(6) . . ?
Dy1B Dy2B Dy4B 61.32(10) . . ?
O7 Dy2B Dy3B 175.7(3) . . ?
O18B Dy2B Dy3B 81.3(2) . . ?
O8 Dy2B Dy3B 96.2(3) . . ?
O20B Dy2B Dy3B 25.6(2) . . ?
O27 Dy2B Dy3B 97.71(18) . . ?
O5 Dy2B Dy3B 105.2(2) . . ?
O17B Dy2B Dy3B 41.33(18) . . ?
O6 Dy2B Dy3B 51.1(3) . . ?
C17 Dy2B Dy3B 162.5(5) . . ?
Dy1B Dy2B Dy3B 62.40(10) . . ?
Dy4B Dy2B Dy3B 55.98(10) . . ?
O10 Dy3B O20B 111.1(5) . . ?
O10 Dy3B O9 87.0(5) . . ?
O20B Dy3B O9 144.4(4) . . ?
O10 Dy3B O17B 160.2(6) . . ?
O20B Dy3B O17B 72.3(3) . . ?
O9 Dy3B O17B 80.9(3) . . ?
O10 Dy3B O37 83.3(5) . . ?
O20B Dy3B O37 69.0(3) . . ?
O9 Dy3B O37 145.7(3) . . ?
O17B Dy3B O37 115.2(4) . . ?
O10 Dy3B O12 78.2(5) . . ?
O20B Dy3B O12 136.4(4) . . ?
O9 Dy3B O12 75.7(4) . . ?
O17B Dy3B O12 113.4(4) . . ?
O37 Dy3B O12 70.1(3) . . ?
O10 Dy3B C24 18.4(5) . . ?
O20B Dy3B C24 123.3(5) . . ?
O9 Dy3B C24 69.2(4) . . ?
O17B Dy3B C24 144.1(5) . . ?
O37 Dy3B C24 100.7(4) . . ?
O12 Dy3B C24 78.8(5) . . ?
O10 Dy3B O19B 140.8(6) . . ?
O20B Dy3B O19B 68.3(4) . . ?
O9 Dy3B O19B 116.6(4) . . ?
O17B Dy3B O19B 59.0(3) . . ?
O37 Dy3B O19B 59.2(3) . . ?
O12 Dy3B O19B 78.2(4) . . ?
C24 Dy3B O19B 153.7(5) . . ?
O10 Dy3B Dy4B 120.2(5) . . ?
O20B Dy3B Dy4B 43.1(3) . . ?
O9 Dy3B Dy4B 149.0(4) . . ?
O17B Dy3B Dy4B 76.1(2) . . ?
O37 Dy3B Dy4B 40.5(2) . . ?
O12 Dy3B Dy4B 94.5(3) . . ?
C24 Dy3B Dy4B 138.6(4) . . ?
O19B Dy3B Dy4B 32.60(19) . . ?
O10 Dy3B Dy2B 128.4(4) . . ?
O20B Dy3B Dy2B 30.2(3) . . ?
O9 Dy3B Dy2B 114.9(2) . . ?
O17B Dy3B Dy2B 46.6(2) . . ?
O37 Dy3B Dy2B 96.6(2) . . ?
O12 Dy3B Dy2B 149.9(4) . . ?
C24 Dy3B Dy2B 131.1(5) . . ?
O19B Dy3B Dy2B 71.81(18) . . ?
Dy4B Dy3B Dy2B 61.45(10) . . ?
O10 Dy3B Dy1B 175.2(4) . . ?
O20B Dy3B Dy1B 73.1(3) . . ?
O9 Dy3B Dy1B 90.6(3) . . ?
O17B Dy3B Dy1B 22.1(2) . . ?
O37 Dy3B Dy1B 96.4(3) . . ?
O12 Dy3B Dy1B 97.1(3) . . ?
C24 Dy3B Dy1B 159.8(3) . . ?
O19B Dy3B Dy1B 37.78(18) . . ?
Dy4B Dy3B Dy1B 61.03(11) . . ?
Dy2B Dy3B Dy1B 56.39(8) . . ?
O19B Dy4B O16 99.9(5) . . ?
O19B Dy4B O37 80.8(4) . . ?
O16 Dy4B O37 86.9(5) . . ?
O19B Dy4B O18B 75.2(3) . . ?
O16 Dy4B O18B 141.4(5) . . ?
O37 Dy4B O18B 128.5(4) . . ?
O19B Dy4B O15 127.9(5) . . ?
O16 Dy4B O15 78.1(4) . . ?
O37 Dy4B O15 149.2(4) . . ?
O18B Dy4B O15 75.8(3) . . ?
O19B Dy4B O20B 80.9(4) . . ?
O16 Dy4B O20B 152.2(4) . . ?
O37 Dy4B O20B 65.7(4) . . ?
O18B Dy4B O20B 66.0(3) . . ?
O15 Dy4B O20B 123.4(4) . . ?
O19B Dy4B O14 157.7(4) . . ?
O16 Dy4B O14 73.2(5) . . ?
O37 Dy4B O14 77.7(4) . . ?
O18B Dy4B O14 123.6(4) . . ?
O15 Dy4B O14 72.3(4) . . ?
O20B Dy4B O14 95.5(4) . . ?
O19B Dy4B Dy3B 56.7(4) . . ?
O16 Dy4B Dy3B 126.7(4) . . ?
O37 Dy4B Dy3B 45.9(3) . . ?
O18B Dy4B Dy3B 83.2(2) . . ?
O15 Dy4B Dy3B 155.1(3) . . ?
O20B Dy4B Dy3B 32.9(2) . . ?
O14 Dy4B Dy3B 109.9(4) . . ?
O19B Dy4B Dy2B 83.6(3) . . ?
O16 Dy4B Dy2B 170.5(4) . . ?
O37 Dy4B Dy2B 102.4(3) . . ?
O18B Dy4B Dy2B 31.0(2) . . ?
O15 Dy4B Dy2B 92.8(3) . . ?
O20B Dy4B Dy2B 36.81(19) . . ?
O14 Dy4B Dy2B 106.7(4) . . ?
Dy3B Dy4B Dy2B 62.57(11) . . ?
O19B Dy4B Dy1B 31.6(3) . . ?
O16 Dy4B Dy1B 122.7(4) . . ?
O37 Dy4B Dy1B 103.2(3) . . ?
O18B Dy4B Dy1B 43.6(2) . . ?
O15 Dy4B Dy1B 107.5(3) . . ?
O20B Dy4B Dy1B 71.0(2) . . ?
O14 Dy4B Dy1B 164.0(4) . . ?
Dy3B Dy4B Dy1B 63.35(10) . . ?
Dy2B Dy4B Dy1B 57.38(9) . . ?
O25 Dy5 O23 99.5(4) . . ?
O25 Dy5 O22 136.6(4) . . ?
O23 Dy5 O22 88.8(4) . . ?
O25 Dy5 O21 150.3(3) . . ?
O23 Dy5 O21 75.3(4) . . ?
O22 Dy5 O21 72.9(3) . . ?
O25 Dy5 O26 72.1(4) . . ?
O23 Dy5 O26 84.7(3) . . ?
O22 Dy5 O26 151.3(4) . . ?
O21 Dy5 O26 78.3(3) . . ?
O25 Dy5 O24 70.7(4) . . ?
O23 Dy5 O24 72.8(4) . . ?
O22 Dy5 O24 71.4(4) . . ?
O21 Dy5 O24 132.0(3) . . ?
O26 Dy5 O24 132.0(4) . . ?
O25 Dy5 N21 81.0(3) . . ?
O23 Dy5 N21 150.6(3) . . ?
O22 Dy5 N21 72.3(3) . . ?
O21 Dy5 N21 117.9(3) . . ?
O26 Dy5 N21 122.5(3) . . ?
O24 Dy5 N21 79.9(3) . . ?
O25 Dy5 N22 99.4(3) . . ?
O23 Dy5 N22 145.4(4) . . ?
O22 Dy5 N22 97.0(4) . . ?
O21 Dy5 N22 73.9(3) . . ?
O26 Dy5 N22 73.9(3) . . ?
O24 Dy5 N22 141.3(3) . . ?
N21 Dy5 N22 61.5(3) . . ?
O36 Dy6 O31 151.6(8) . . ?
O36 Dy6 O32 135.5(9) . . ?
O31 Dy6 O32 72.6(8) . . ?
O36 Dy6 O33 106.0(8) . . ?
O31 Dy6 O33 75.8(7) . . ?
O32 Dy6 O33 84.1(7) . . ?
O36 Dy6 O35 72.4(7) . . ?
O31 Dy6 O35 79.6(7) . . ?
O32 Dy6 O35 152.0(7) . . ?
O33 Dy6 O35 85.7(6) . . ?
O36 Dy6 O34 68.8(9) . . ?
O31 Dy6 O34 135.1(8) . . ?
O32 Dy6 O34 74.3(9) . . ?
O33 Dy6 O34 71.3(8) . . ?
O35 Dy6 O34 126.2(8) . . ?
O36 Dy6 N31 71.8(8) . . ?
O31 Dy6 N31 120.6(6) . . ?
O32 Dy6 N31 78.8(7) . . ?
O33 Dy6 N31 150.6(6) . . ?
O35 Dy6 N31 119.8(6) . . ?
O34 Dy6 N31 81.0(7) . . ?
O36 Dy6 N32 97.2(8) . . ?
O31 Dy6 N32 71.7(6) . . ?
O32 Dy6 N32 97.1(6) . . ?
O33 Dy6 N32 145.4(6) . . ?
O35 Dy6 N32 77.2(6) . . ?
O34 Dy6 N32 142.4(7) . . ?
N31 Dy6 N32 61.4(5) . . ?
O32B Dy6B O33B 80.2(8) . . ?
O32B Dy6B O35B 151.6(8) . . ?
O33B Dy6B O35B 87.6(8) . . ?
O32B Dy6B O31B 71.9(8) . . ?
O33B Dy6B O31B 73.4(7) . . ?
O35B Dy6B O31B 80.1(8) . . ?
O32B Dy6B O36B 134.7(9) . . ?
O33B Dy6B O36B 115.0(9) . . ?
O35B Dy6B O36B 73.7(9) . . ?
O31B Dy6B O36B 151.8(9) . . ?
O32B Dy6B O34B 76.4(8) . . ?
O33B Dy6B O34B 73.1(7) . . ?
O35B Dy6B O34B 124.4(8) . . ?
O31B Dy6B O34B 137.0(8) . . ?
O36B Dy6B O34B 69.0(9) . . ?
O32B Dy6B N31B 74.9(8) . . ?
O33B Dy6B N31B 145.8(7) . . ?
O35B Dy6B N31B 124.7(7) . . ?
O31B Dy6B N31B 118.9(7) . . ?
O36B Dy6B N31B 70.4(9) . . ?
O34B Dy6B N31B 78.6(7) . . ?
O32B Dy6B N32B 95.8(7) . . ?
O33B Dy6B N32B 145.6(6) . . ?
O35B Dy6B N32B 79.9(7) . . ?
O31B Dy6B N32B 72.9(7) . . ?
O36B Dy6B N32B 92.2(8) . . ?
O34B Dy6B N32B 139.6(7) . . ?
N31B Dy6B N32B 61.2(5) . . ?
C2 O1 Dy1 130.1(9) . . ?
C4 O2 Dy1 136.4(9) . . ?
C4 O2 Dy1B 143.6(9) . . ?
C7 O3 Dy1 134.9(10) . . ?
C7 O3 Dy1B 129.9(10) . . ?
C9 O4 Dy1B 141.3(12) . . ?
C9 O4 Dy1 133.6(13) . . ?
C12 O5 Dy2 135.9(10) . . ?
C12 O5 Dy2B 137.8(10) . . ?
C14 O6 Dy2 131.2(9) . . ?
C14 O6 Dy2B 129.7(9) . . ?
C17 O7 Dy2B 127.2(11) . . ?
C17 O7 Dy2 125.3(12) . . ?
C19 O8 Dy2B 127.4(10) . . ?
C19 O8 Dy2 129.5(11) . . ?
C22 O9 Dy3B 122.1(8) . . ?
C22 O9 Dy3 135.5(8) . . ?
C24 O10 Dy3B 136.4(11) . . ?
C24 O10 Dy3 134.2(10) . . ?
C27 O11 Dy3 129.1(16) . . ?
C29 O12 Dy3 133.1(11) . . ?
C29 O12 Dy3B 137.1(12) . . ?
C32 O13 Dy4 141.0(14) . . ?
C34 O14 Dy4 131.9(11) . . ?
C34B O14 Dy4B 139.2(18) . . ?
C37 O15 Dy4 124.6(18) . . ?
C37B O15 Dy4B 125.5(9) . . ?
C39B O16 Dy4B 141.0(11) . . ?
C39 O16 Dy4 123.5(14) . . ?
Dy3 O17 Dy2 111.0(4) . . ?
Dy3 O17 Dy1 107.0(4) . . ?
Dy2 O17 Dy1 98.1(3) . . ?
Dy3 O17 H17 113.2 . . ?
Dy2 O17 H17 113.2 . . ?
Dy1 O17 H17 113.2 . . ?
Dy1 O18 Dy4 112.4(3) . . ?
Dy1 O18 Dy2 100.3(3) . . ?
Dy4 O18 Dy2 106.3(3) . . ?
Dy1 O18 H18 112.4 . . ?
Dy4 O18 H18 112.4 . . ?
Dy2 O18 H18 112.4 . . ?
Dy3 O19 Dy1 108.4(4) . . ?
Dy3 O19 Dy4 98.6(4) . . ?
Dy1 O19 Dy4 106.6(3) . . ?
Dy3 O19 H19 114.0 . . ?
Dy1 O19 H19 114.0 . . ?
Dy4 O19 H19 114.0 . . ?
Dy4 O20 Dy2 110.9(4) . . ?
Dy4 O20 Dy3 98.8(4) . . ?
Dy2 O20 Dy3 106.3(4) . . ?
Dy4 O20 H20 113.3 . . ?
Dy2 O20 H20 113.3 . . ?
Dy3 O20 H20 113.3 . . ?
Dy1B O17B Dy3B 126.1(4) . . ?
Dy1B O17B Dy2B 102.9(4) . . ?
Dy3B O17B Dy2B 92.0(3) . . ?
Dy1B O17B H17B 111.0 . . ?
Dy3B O17B H17B 111.0 . . ?
Dy2B O17B H17B 111.0 . . ?
Dy2B O18B Dy4B 112.5(4) . . ?
Dy2B O18B Dy1B 99.6(3) . . ?
Dy4B O18B Dy1B 96.6(3) . . ?
Dy2B O18B H18B 115.2 . . ?
Dy4B O18B H18B 115.2 . . ?
Dy1B O18B H18B 115.2 . . ?
Dy4B O19B Dy1B 123.3(4) . . ?
Dy4B O19B Dy3B 90.7(4) . . ?
Dy1B O19B Dy3B 91.7(4) . . ?
Dy4B O19B H19B 114.9 . . ?
Dy1B O19B H19B 114.9 . . ?
Dy3B O19B H19B 114.9 . . ?
Dy3B O20B Dy2B 124.2(5) . . ?
Dy3B O20B Dy4B 104.0(4) . . ?
Dy2B O20B Dy4B 102.8(4) . . ?
Dy3B O20B H20B 108.3 . . ?
Dy2B O20B H20B 108.3 . . ?
Dy4B O20B H20B 108.3 . . ?
C52 O21 Dy5 131.1(10) . . ?
C54 O22 Dy5 130.2(9) . . ?
C57 O23 Dy5 134.3(11) . . ?
C59 O24 Dy5 134.6(12) . . ?
C62 O25 Dy5 133.7(10) . . ?
C64 O26 Dy5 135.7(9) . . ?
N24 O27 Dy2 136.1(5) . . ?
N24 O27 Dy1B 134.7(6) . . ?
N24 O27 Dy1 129.9(6) . . ?
Dy2 O27 Dy1 93.3(2) . . ?
N24 O27 Dy2B 134.2(5) . . ?
Dy1B O27 Dy2B 90.9(2) . . ?
N34B O37 Dy4B 144.1(12) . . ?
N34 O37 Dy4 129.1(11) . . ?
N34 O37 Dy3 132.4(9) . . ?
Dy4 O37 Dy3 92.1(3) . . ?
N34B O37 Dy3B 120.3(12) . . ?
Dy4B O37 Dy3B 93.7(3) . . ?
F2B C1 F1B 105.7(10) . . ?
F1 C1 F3 106.0(9) . . ?
F2B C1 F3B 105.0(10) . . ?
F1B C1 F3B 104.9(10) . . ?
F1 C1 F2 104.8(9) . . ?
F3 C1 F2 104.6(9) . . ?
F1 C1 C2 114.6(9) . . ?
F2B C1 C2 114.0(9) . . ?
F1B C1 C2 113.7(10) . . ?
F3 C1 C2 113.5(9) . . ?
F3B C1 C2 112.7(9) . . ?
F2 C1 C2 112.4(9) . . ?
O1 C2 C3 124.4(13) . . ?
O1 C2 C1 112.9(9) . . ?
C3 C2 C1 122.3(11) . . ?
C2 C3 C4 123.0(14) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
O2 C4 C3 124.1(13) . . ?
O2 C4 C5 118.5(10) . . ?
C3 C4 C5 117.4(11) . . ?
F4 C5 F6 107.2(10) . . ?
F5B C5 F4B 107.0(10) . . ?
F5B C5 F6B 105.4(10) . . ?
F4B C5 F6B 104.7(10) . . ?
F4 C5 F5 105.6(9) . . ?
F6 C5 F5 104.3(9) . . ?
F5B C5 C4 114.4(9) . . ?
F4 C5 C4 114.2(9) . . ?
F6 C5 C4 113.3(9) . . ?
F4B C5 C4 113.4(9) . . ?
F6B C5 C4 111.2(9) . . ?
F5 C5 C4 111.5(9) . . ?
F9 C6 F8 107.9(18) . . ?
F9 C6 F7 102(2) . . ?
F8 C6 F7 96(2) . . ?
F9 C6 C7 122(2) . . ?
F8 C6 C7 115(3) . . ?
F7 C6 C7 109.6(16) . . ?
O3 C7 C6 121.5(19) . . ?
O3 C7 C8 124.7(15) . . ?
C6 C7 C8 112.7(18) . . ?
C7 C8 C9 120.5(17) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
O4 C9 C8 126.1(19) . . ?
O4 C9 C10 116.1(15) . . ?
C8 C9 C10 117.0(15) . . ?
F12 C10 F10 109.6(15) . . ?
F12 C10 F11 109.4(15) . . ?
F10 C10 F11 108.7(16) . . ?
F12 C10 C9 115.3(18) . . ?
F10 C10 C9 109.4(17) . . ?
F11 C10 C9 104(2) . . ?
F13B C11B F15B 103.3(15) . . ?
F13B C11B F14B 102.6(14) . . ?
F15B C11B F14B 103.3(14) . . ?
F13B C11B C12 116.0(14) . . ?
F15B C11B C12 115.0(14) . . ?
F14B C11B C12 114.9(14) . . ?
F13 C11 F14 103.5(10) . . ?
F13 C11 F15 103.3(10) . . ?
F14 C11 F15 103.3(10) . . ?
F13 C11 C12 115.1(9) . . ?
F14 C11 C12 114.8(9) . . ?
F15 C11 C12 115.2(9) . . ?
O5 C12 C13 124.9(14) . . ?
O5 C12 C11B 117.3(13) . . ?
C13 C12 C11B 117.6(14) . . ?
O5 C12 C11 114.3(11) . . ?
C13 C12 C11 119.2(12) . . ?
C12 C13 C14 124.2(15) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
O6 C14 C13 124.1(14) . . ?
O6 C14 C15 113.2(14) . . ?
C13 C14 C15 122.7(16) . . ?
F17 C15 F18 105.7(16) . . ?
F17 C15 F16 103.2(14) . . ?
F18 C15 F16 106.7(15) . . ?
F17 C15 C14 116.4(15) . . ?
F18 C15 C14 114.1(14) . . ?
F16 C15 C14 109.9(14) . . ?
F19 C16 F21 105.2(14) . . ?
F21B C16 F19B 102.6(14) . . ?
F19 C16 F20 101.5(13) . . ?
F21 C16 F20 101.3(13) . . ?
F21B C16 F20B 100.3(13) . . ?
F19B C16 F20B 99.6(13) . . ?
F19 C16 C17 119.8(18) . . ?
F21 C16 C17 115.3(18) . . ?
F21B C16 C17 120.4(19) . . ?
F19B C16 C17 129.7(16) . . ?
F20 C16 C17 111.3(17) . . ?
F20B C16 C17 97.2(18) . . ?
O7 C17 C18 130.6(16) . . ?
O7 C17 C16 110.0(15) . . ?
C18 C17 C16 119.3(15) . . ?
O7 C17 Dy2B 32.8(7) . . ?
C18 C17 Dy2B 98.1(11) . . ?
C16 C17 Dy2B 141.4(11) . . ?
C17 C18 C19 122.4(15) . . ?
C17 C18 H18C 118.8 . . ?
C19 C18 H18C 118.8 . . ?
O8 C19 C18 123.1(17) . . ?
O8 C19 C20 114.6(15) . . ?
C18 C19 C20 120.4(12) . . ?
F23 C20 F24 111.3(13) . . ?
F23 C20 F22 110.6(13) . . ?
F24 C20 F22 109.9(13) . . ?
F24B C20 F23B 109.9(14) . . ?
F24B C20 F22B 109.9(14) . . ?
F23B C20 F22B 109.5(13) . . ?
F23 C20 C19 112(2) . . ?
F24 C20 C19 111(2) . . ?
F24B C20 C19 119(2) . . ?
F22 C20 C19 101.7(18) . . ?
F23B C20 C19 108(2) . . ?
F22B C20 C19 101(2) . . ?
F27 C21 F25 105.9(8) . . ?
F27 C21 F26 105.5(8) . . ?
F25 C21 F26 104.7(8) . . ?
F27 C21 C22 114.7(11) . . ?
F25 C21 C22 113.4(10) . . ?
F26 C21 C22 111.9(12) . . ?
O9 C22 C23 122.7(13) . . ?
O9 C22 C21 116.1(10) . . ?
C23 C22 C21 120.7(13) . . ?
C22 C23 C24 124.9(15) . . ?
C22 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
O10 C24 C23 125.2(15) . . ?
O10 C24 C25 111.7(11) . . ?
C23 C24 C25 122.9(12) . . ?
O10 C24 Dy3B 25.2(7) . . ?
C23 C24 Dy3B 101.0(10) . . ?
C25 C24 Dy3B 136.0(7) . . ?
F28 C25 F30 104.8(10) . . ?
F28 C25 F29 104.1(10) . . ?
F30 C25 F29 104.4(10) . . ?
F28 C25 C24 114.8(10) . . ?
F30 C25 C24 113.7(10) . . ?
F29 C25 C24 113.9(10) . . ?
F33 C26 F32 106.2(15) . . ?
F33 C26 F31 106.4(15) . . ?
F32 C26 F31 105.8(16) . . ?
F33 C26 C27 117.5(19) . . ?
F32 C26 C27 110.2(16) . . ?
F31 C26 C27 110.0(18) . . ?
O11 C27 C28 127(2) . . ?
O11 C27 C26 113.3(19) . . ?
C28 C27 C26 120.1(14) . . ?
C29 C28 C27 120.3(14) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.8 . . ?
O12 C29 C28 126.6(17) . . ?
O12 C29 C30B 128(2) . . ?
C28 C29 C30B 100(2) . . ?
O12 C29 C30 112.9(14) . . ?
C28 C29 C30 120.4(11) . . ?
F34 C30 F35 103.9(12) . . ?
F34 C30 F36 102.9(13) . . ?
F35 C30 F36 102.8(13) . . ?
F34 C30 C29 115.4(11) . . ?
F35 C30 C29 114.6(11) . . ?
F36 C30 C29 115.5(11) . . ?
F35B C30B F34B 110(3) . . ?
F35B C30B F36B 100(3) . . ?
F34B C30B F36B 102(3) . . ?
F35B C30B C29 127(3) . . ?
F34B C30B C29 116(3) . . ?
F36B C30B C29 94(3) . . ?
F38 C31 F37 104.7(9) . . ?
F38 C31 F39 104.3(10) . . ?
F37 C31 F39 104.2(10) . . ?
F38 C31 C32 115.9(16) . . ?
F37 C31 C32 113.9(17) . . ?
F39 C31 C32 112.7(18) . . ?
O13 C32 C33 120(2) . . ?
O13 C32 C31 116.1(19) . . ?
C33 C32 C31 123.3(19) . . ?
C32 C33 C34 122(2) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
O14 C34 C33 127.8(18) . . ?
O14 C34 C35 115.0(16) . . ?
C33 C34 C35 116.7(18) . . ?
F41 C35 F42 103.7(10) . . ?
F41 C35 F40 103.8(10) . . ?
F42 C35 F40 103.2(11) . . ?
F41 C35 C34 116.9(18) . . ?
F42 C35 C34 115.4(16) . . ?
F40 C35 C34 112.2(17) . . ?
F38B C31B F39B 104.2(10) . . ?
F38B C31B F37B 104.3(9) . . ?
F39B C31B F37B 104.2(9) . . ?
F38B C31B C32B 114.4(16) . . ?
F39B C31B C32B 112.1(17) . . ?
F37B C31B C32B 116.3(15) . . ?
O13 C32B C33B 127(2) . . ?
O13 C32B C31B 111.6(17) . . ?
C33B C32B C31B 121.3(18) . . ?
C32B C33B C34B 126(2) . . ?
C32B C33B H33B 117.1 . . ?
C34B C33B H33B 117.1 . . ?
O14 C34B C33B 115(3) . . ?
O14 C34B C35B 120(2) . . ?
C33B C34B C35B 116.6(17) . . ?
F42B C35B F41B 104.8(12) . . ?
F42B C35B F40B 104.2(13) . . ?
F41B C35B F40B 103.2(12) . . ?
F42B C35B C34B 119.1(16) . . ?
F41B C35B C34B 112.4(19) . . ?
F40B C35B C34B 111.7(18) . . ?
F45 C36 F43 103.5(13) . . ?
F45 C36 F44 102.8(12) . . ?
F43 C36 F44 102.2(12) . . ?
F45 C36 C37 115.8(18) . . ?
F43 C36 C37 115(2) . . ?
F44 C36 C37 116(2) . . ?
O15 C37 C38 120(2) . . ?
O15 C37 C36 116(2) . . ?
C38 C37 C36 121(2) . . ?
C37 C38 C39 126(2) . . ?
C37 C38 H38 116.8 . . ?
C39 C38 H38 116.8 . . ?
O16 C39 C38 124(3) . . ?
O16 C39 C40 105(2) . . ?
C38 C39 C40 122(2) . . ?
F47 C40 F48 106(2) . . ?
F47 C40 F46 105(2) . . ?
F48 C40 F46 103(2) . . ?
F47 C40 C39 115(2) . . ?
F48 C40 C39 116(2) . . ?
F46 C40 C39 110.3(19) . . ?
F45B C36B F43B 101.9(18) . . ?
F45B C36B F44B 106.3(17) . . ?
F43B C36B F44B 95.8(15) . . ?
F45B C36B C37B 118.0(16) . . ?
F43B C36B C37B 115.5(17) . . ?
F44B C36B C37B 116.2(19) . . ?
O15 C37B C38B 124.6(17) . . ?
O15 C37B C36B 112.5(16) . . ?
C38B C37B C36B 122.7(18) . . ?
C37B C38B C39B 126(2) . . ?
C37B C38B H38B 116.9 . . ?
C39B C38B H38B 116.9 . . ?
O16 C39B C38B 124.4(19) . . ?
O16 C39B C40B 117.6(16) . . ?
C38B C39B C40B 117.5(17) . . ?
F48B C40B F47B 104.0(17) . . ?
F48B C40B F46B 106.5(18) . . ?
F47B C40B F46B 108(2) . . ?
F48B C40B C39B 115.4(18) . . ?
F47B C40B C39B 113.4(17) . . ?
F46B C40B C39B 109.2(19) . . ?
F53 C51 F51 108.6(19) . . ?
F53 C51 F52 108.4(17) . . ?
F51 C51 F52 107.5(15) . . ?
F53 C51 C52 114.5(14) . . ?
F51 C51 C52 109.4(16) . . ?
F52 C51 C52 108.2(16) . . ?
O21 C52 C53 124.8(14) . . ?
O21 C52 C51 114.5(13) . . ?
C53 C52 C51 120.6(14) . . ?
C54 C53 C52 122.3(13) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
O22 C54 C53 127.4(12) . . ?
O22 C54 C55 114.7(13) . . ?
C53 C54 C55 117.7(13) . . ?
F56 C55 F55 107.4(10) . . ?
F56 C55 F54 106.3(10) . . ?
F55 C55 F54 105.5(9) . . ?
F55B C55 F54B 105.8(11) . . ?
F55B C55 F56B 104.9(10) . . ?
F54B C55 F56B 103.9(10) . . ?
F56 C55 C54 119.0(14) . . ?
F55B C55 C54 122.0(17) . . ?
F55 C55 C54 109.8(15) . . ?
F54 C55 C54 108.0(14) . . ?
F54B C55 C54 111.7(17) . . ?
F56B C55 C54 107.0(16) . . ?
F57B C56 F59B 106.2(12) . . ?
F58 C56 F57 106.0(11) . . ?
F58 C56 F59 105.8(11) . . ?
F57 C56 F59 104.0(11) . . ?
F57B C56 F58B 105.2(11) . . ?
F59B C56 F58B 104.0(11) . . ?
F58 C56 C57 120.9(17) . . ?
F57B C56 C57 123(2) . . ?
F59B C56 C57 108.7(17) . . ?
F57 C56 C57 110.5(17) . . ?
F59 C56 C57 108.4(15) . . ?
F58B C56 C57 107.9(18) . . ?
O23 C57 C58 129.4(16) . . ?
O23 C57 C56 113.0(17) . . ?
C58 C57 C56 117.5(15) . . ?
C57 C58 C59 120.1(15) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
O24 C59 C58 126.3(17) . . ?
O24 C59 C60 113.5(15) . . ?
C58 C59 C60 120.1(15) . . ?
F62 C60 F60 110.0(15) . . ?
F62 C60 F61 107(2) . . ?
F60 C60 F61 106.7(18) . . ?
F62 C60 C59 111.9(16) . . ?
F60 C60 C59 112.5(18) . . ?
F61 C60 C59 108.5(16) . . ?
F63B C61B F64B 105.3(16) . . ?
F63B C61B F65B 104.0(16) . . ?
F64B C61B F65B 104.9(16) . . ?
F63B C61B C62 118(2) . . ?
F64B C61B C62 113(2) . . ?
F65B C61B C62 111(2) . . ?
F63 C61 F64 106.2(14) . . ?
F63 C61 F65 106.3(15) . . ?
F64 C61 F65 105.1(14) . . ?
F63 C61 C62 114.3(17) . . ?
F64 C61 C62 114.3(18) . . ?
F65 C61 C62 110.0(19) . . ?
O25 C62 C63 128.1(13) . . ?
O25 C62 C61 110.6(13) . . ?
C63 C62 C61 121.1(13) . . ?
O25 C62 C61B 112.9(15) . . ?
C63 C62 C61B 118.6(16) . . ?
C62 C63 C64 120.2(12) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
O26 C64 C63 127.9(11) . . ?
O26 C64 C65 112.8(12) . . ?
C63 C64 C65 119.0(11) . . ?
F68 C65 F67 106.5(15) . . ?
F68 C65 F66 108.0(12) . . ?
F67 C65 F66 107.2(13) . . ?
F68 C65 C64 112.1(10) . . ?
F67 C65 C64 110.4(11) . . ?
F66 C65 C64 112.4(13) . . ?
C66 N21 C70 118.5(9) . . ?
C66 N21 Dy5 117.4(6) . . ?
C70 N21 Dy5 123.7(7) . . ?
N21 C66 C67 124.2(10) . . ?
N21 C66 H66 117.9 . . ?
C67 C66 H66 117.9 . . ?
C68 C67 C66 114.9(10) . . ?
C68 C67 C69 122.9(11) . . ?
C66 C67 C69 122.2(10) . . ?
N24 C68 C67 120.6(9) . . ?
N24 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O27 N24 C70 121.9(8) . . ?
O27 N24 C68 115.7(8) . . ?
C70 N24 C68 122.4(8) . . ?
N24 C70 N21 119.1(9) . . ?
N24 C70 C71 125.4(9) . . ?
N21 C70 C71 115.4(9) . . ?
N22 C71 N23 123.9(10) . . ?
N22 C71 C70 114.6(9) . . ?
N23 C71 C70 121.5(10) . . ?
C71 N22 C72 117.7(10) . . ?
C71 N22 Dy5 123.9(7) . . ?
C72 N22 Dy5 117.9(7) . . ?
N22 C72 C73 121.8(12) . . ?
N22 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C74 C73 C72 116.0(12) . . ?
C74 C73 H73 122.0 . . ?
C72 C73 H73 122.0 . . ?
N23 C74 C73 124.5(12) . . ?
N23 C74 H74 117.7 . . ?
C73 C74 H74 117.7 . . ?
C71 N23 C74 115.8(10) . . ?
C82 O31 Dy6 134.8(17) . . ?
C84 O32 Dy6 131(2) . . ?
F83 C81 F82 104.5(18) . . ?
F83 C81 F81 104.5(18) . . ?
F82 C81 F81 105.4(19) . . ?
F83 C81 C82 113.5(17) . . ?
F82 C81 C82 112.5(18) . . ?
F81 C81 C82 115.5(18) . . ?
O31 C82 C83 123(2) . . ?
O31 C82 C81 114(2) . . ?
C83 C82 C81 123(2) . . ?
C82 C83 C84 122(2) . . ?
C82 C83 H83 118.8 . . ?
C84 C83 H83 118.8 . . ?
O32 C84 C83 132(2) . . ?
O32 C84 C85 110(2) . . ?
C83 C84 C85 118(2) . . ?
F85 C85 F86 105(2) . . ?
F85 C85 F84 108(2) . . ?
F86 C85 F84 105.3(19) . . ?
F85 C85 C84 112.4(19) . . ?
F86 C85 C84 111.3(19) . . ?
F84 C85 C84 113.5(19) . . ?
C82B O31B Dy6B 134.2(18) . . ?
C84B O32B Dy6B 134.7(19) . . ?
F81B C81B F82B 106(2) . . ?
F81B C81B F83B 111(2) . . ?
F82B C81B F83B 96.6(18) . . ?
F81B C81B C82B 114.9(18) . . ?
F82B C81B C82B 113.1(19) . . ?
F83B C81B C82B 113.6(18) . . ?
O31B C82B C83B 127(2) . . ?
O31B C82B C81B 114(2) . . ?
C83B C82B C81B 118(2) . . ?
C84B C83B C82B 121(2) . . ?
C84B C83B H83B 119.6 . . ?
C82B C83B H83B 119.6 . . ?
O32B C84B C83B 125(2) . . ?
O32B C84B C85B 113(2) . . ?
C83B C84B C85B 121(2) . . ?
F86B C85B F84B 108(2) . . ?
F86B C85B F85B 104(2) . . ?
F84B C85B F85B 105(2) . . ?
F86B C85B C84B 111(2) . . ?
F84B C85B C84B 117(2) . . ?
F85B C85B C84B 110.9(19) . . ?
C89 O33 Dy6 132.7(16) . . ?
C87 O34 Dy6 135.6(19) . . ?
F89 C86 F88 106.1(11) . . ?
F89 C86 F87 106.1(11) . . ?
F88 C86 F87 105.7(11) . . ?
F89 C86 C87 114.5(16) . . ?
F88 C86 C87 111.1(16) . . ?
F87 C86 C87 112.8(16) . . ?
O34 C87 C88 128(2) . . ?
O34 C87 C86 110.7(19) . . ?
C88 C87 C86 120.9(17) . . ?
C87 C88 C89 119.1(18) . . ?
C87 C88 H88 120.5 . . ?
C89 C88 H88 120.5 . . ?
O33 C89 C88 131.3(19) . . ?
O33 C89 C90 112.6(19) . . ?
C88 C89 C90 115.9(17) . . ?
F91 C90 F92 109.2(19) . . ?
F91 C90 F90 106.0(17) . . ?
F92 C90 F90 102.3(16) . . ?
F91 C90 C89 112.2(16) . . ?
F92 C90 C89 113.2(17) . . ?
F90 C90 C89 113.3(18) . . ?
C89B O33B Dy6B 134.7(16) . . ?
C87B O34B Dy6B 132.7(18) . . ?
F89B C86B F88B 104.2(12) . . ?
F89B C86B F87B 104.2(12) . . ?
F88B C86B F87B 104.3(13) . . ?
F89B C86B C87B 113.8(18) . . ?
F88B C86B C87B 116.6(18) . . ?
F87B C86B C87B 112.6(17) . . ?
O34B C87B C88B 126(2) . . ?
O34B C87B C86B 111.5(19) . . ?
C88B C87B C86B 122.0(18) . . ?
C87B C88B C89B 123(2) . . ?
C87B C88B H88B 118.4 . . ?
C89B C88B H88B 118.4 . . ?
O33B C89B C88B 128(2) . . ?
O33B C89B C90B 113.1(19) . . ?
C88B C89B C90B 118.8(19) . . ?
F91B C90B F92B 103(2) . . ?
F91B C90B F90B 107.4(19) . . ?
F92B C90B F90B 104.6(18) . . ?
F91B C90B C89B 116.5(18) . . ?
F92B C90B C89B 112.1(18) . . ?
F90B C90B C89B 111.9(19) . . ?
C92 O35 Dy6 133.3(16) . . ?
C94 O36 Dy6 135.6(19) . . ?
F93 C91 F95 103.9(17) . . ?
F93 C91 F94 106.6(17) . . ?
F95 C91 F94 103.6(17) . . ?
F93 C91 C92 114.8(17) . . ?
F95 C91 C92 113.8(16) . . ?
F94 C91 C92 113.1(17) . . ?
O35 C92 C93 129(2) . . ?
O35 C92 C91 110.9(18) . . ?
C93 C92 C91 119.9(19) . . ?
C92 C93 C94 120(2) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
O36 C94 C93 129(2) . . ?
O36 C94 C95 111(2) . . ?
C93 C94 C95 120(2) . . ?
F97 C95 F98 103(2) . . ?
F97 C95 F96 109.7(19) . . ?
F98 C95 F96 103.9(17) . . ?
F97 C95 C94 110.8(17) . . ?
F98 C95 C94 113.4(19) . . ?
F96 C95 C94 115.4(19) . . ?
C92B O35B Dy6B 133.4(16) . . ?
C94B O36B Dy6B 134(2) . . ?
F94B C91B F93B 106.8(18) . . ?
F94B C91B F95B 104.8(18) . . ?
F93B C91B F95B 105.4(18) . . ?
F94B C91B C92B 113.0(18) . . ?
F93B C91B C92B 112.8(18) . . ?
F95B C91B C92B 113.2(17) . . ?
O35B C92B C93B 128(2) . . ?
O35B C92B C91B 110.5(19) . . ?
C93B C92B C91B 121(2) . . ?
C94B C93B C92B 121(2) . . ?
C94B C93B H93B 119.3 . . ?
C92B C93B H93B 119.3 . . ?
O36B C94B C93B 128(2) . . ?
O36B C94B C95B 111(2) . . ?
C93B C94B C95B 121(2) . . ?
F97B C95B F96B 106(2) . . ?
F97B C95B F98B 109(2) . . ?
F96B C95B F98B 103.6(18) . . ?
F97B C95B C94B 111.3(18) . . ?
F96B C95B C94B 113.2(19) . . ?
F98B C95B C94B 112.6(19) . . ?
C100 N31 C96 119.1(15) . . ?
C100 N31 Dy6 123.0(11) . . ?
C96 N31 Dy6 117.7(11) . . ?
N31 C96 C97 124.4(15) . . ?
N31 C96 H96 117.8 . . ?
C97 C96 H96 117.8 . . ?
C96 C97 C98 115.0(15) . . ?
C96 C97 C99 123.1(15) . . ?
C98 C97 C99 121.8(16) . . ?
N34 C98 C97 120.0(16) . . ?
N34 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 N34 C100 123.8(14) . . ?
C98 N34 O37 125.0(14) . . ?
C100 N34 O37 110.8(13) . . ?
N34 C100 N31 117.7(14) . . ?
N34 C100 C101 126.0(13) . . ?
N31 C100 C101 116.2(14) . . ?
N32 C101 N33 123.3(15) . . ?
N32 C101 C100 114.6(13) . . ?
N33 C101 C100 121.8(14) . . ?
C101 N32 C102 117.2(14) . . ?
C101 N32 Dy6 123.5(11) . . ?
C102 N32 Dy6 118.7(11) . . ?
N32 C102 C103 123.4(17) . . ?
N32 C102 H102 118.3 . . ?
C103 C102 H102 118.3 . . ?
C102 C103 C104 115.5(17) . . ?
C102 C103 H103 122.2 . . ?
C104 C103 H103 122.2 . . ?
N33 C104 C103 123.7(16) . . ?
N33 C104 H104 118.1 . . ?
C103 C104 H104 118.1 . . ?
C104 N33 C101 116.7(15) . . ?
C96B N31B C200 118.1(16) . . ?
C96B N31B Dy6B 118.4(12) . . ?
C200 N31B Dy6B 123.4(12) . . ?
N31B C96B C97B 124.8(16) . . ?
N31B C96B H96B 117.6 . . ?
C97B C96B H96B 117.6 . . ?
C96B C97B C98B 115.1(16) . . ?
C96B C97B C99B 120.9(16) . . ?
C98B C97B C99B 124.0(18) . . ?
N34B C98B C97B 119.9(18) . . ?
N34B C98B H98B 120.1 . . ?
C97B C98B H98B 120.1 . . ?
C97B C99B H99D 109.5 . . ?
C97B C99B H99E 109.5 . . ?
H99D C99B H99E 109.5 . . ?
C97B C99B H99F 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C200 N34B C98B 122.4(15) . . ?
C200 N34B O37 135.3(15) . . ?
C98B N34B O37 100.3(14) . . ?
N34B C200 N31B 119.3(15) . . ?
N34B C200 C201 123.6(15) . . ?
N31B C200 C201 116.1(15) . . ?
N32B C201 N33B 122.8(15) . . ?
N32B C201 C200 115.2(14) . . ?
N33B C201 C200 122.0(15) . . ?
C201 N32B C202 118.4(15) . . ?
C201 N32B Dy6B 123.5(12) . . ?
C202 N32B Dy6B 117.6(12) . . ?
C203 C202 N32B 122.2(18) . . ?
C203 C202 H202 118.9 . . ?
N32B C202 H202 118.9 . . ?
C202 C203 C204 116.7(18) . . ?
C202 C203 H203 121.7 . . ?
C204 C203 H203 121.7 . . ?
N33B C204 C203 122.9(17) . . ?
N33B C204 H204 118.5 . . ?
C203 C204 H204 118.5 . . ?
C204 N33B C201 116.9(16) . . ?

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
O20B Dy3B O10 C24 -134.7(19) . . . . ?
O9 Dy3B O10 C24 14(2) . . . . ?
O17B Dy3B O10 C24 -38(3) . . . . ?
O37 Dy3B O10 C24 161(2) . . . . ?
O12 Dy3B O10 C24 89.9(19) . . . . ?
O19B Dy3B O10 C24 144.2(18) . . . . ?
Dy4B Dy3B O10 C24 178.2(18) . . . . ?
Dy2B Dy3B O10 C24 -105.9(18) . . . . ?
O4 Dy1B O17B Dy3B -139.0(5) . . . . ?
O19B Dy1B O17B Dy3B 15.1(5) . . . . ?
O27 Dy1B O17B Dy3B 149.1(5) . . . . ?
O3 Dy1B O17B Dy3B -45.9(10) . . . . ?
O18B Dy1B O17B Dy3B 81.2(5) . . . . ?
O2 Dy1B O17B Dy3B 137.6(5) . . . . ?
Dy2B Dy1B O17B Dy3B 102.2(6) . . . . ?
Dy4B Dy1B O17B Dy3B 40.5(4) . . . . ?
O4 Dy1B O17B Dy2B 118.7(4) . . . . ?
O19B Dy1B O17B Dy2B -87.2(3) . . . . ?
O27 Dy1B O17B Dy2B 46.8(3) . . . . ?
O3 Dy1B O17B Dy2B -148.1(6) . . . . ?
O18B Dy1B O17B Dy2B -21.1(3) . . . . ?
O2 Dy1B O17B Dy2B 35.4(7) . . . . ?
Dy4B Dy1B O17B Dy2B -61.7(2) . . . . ?
Dy3B Dy1B O17B Dy2B -102.2(6) . . . . ?
Dy1 O1 C2 C3 -19(2) . . . . ?
Dy1 O1 C2 C1 154.1(7) . . . . ?
F1 C1 C2 O1 -33.5(15) . . . . ?
F2B C1 C2 O1 153(4) . . . . ?
F1B C1 C2 O1 32(4) . . . . ?
F3 C1 C2 O1 -155.6(13) . . . . ?
F3B C1 C2 O1 -87(4) . . . . ?
F2 C1 C2 O1 86.0(14) . . . . ?
F1 C1 C2 C3 139.4(17) . . . . ?
F2B C1 C2 C3 -34(4) . . . . ?
F1B C1 C2 C3 -155(4) . . . . ?
F3 C1 C2 C3 17.4(18) . . . . ?
F3B C1 C2 C3 86(4) . . . . ?
F2 C1 C2 C3 -101.0(17) . . . . ?
O1 C2 C3 C4 -10(3) . . . . ?
C1 C2 C3 C4 178.3(15) . . . . ?
Dy1 O2 C4 C3 20(3) . . . . ?
Dy1B O2 C4 C3 37(3) . . . . ?
Dy1 O2 C4 C5 -157.6(9) . . . . ?
Dy1B O2 C4 C5 -141.3(11) . . . . ?
C2 C3 C4 O2 11(3) . . . . ?
C2 C3 C4 C5 -171.1(16) . . . . ?
O2 C4 C5 F5B -18(2) . . . . ?
C3 C4 C5 F5B 164(2) . . . . ?
O2 C4 C5 F4 160.6(15) . . . . ?
C3 C4 C5 F4 -17.5(18) . . . . ?
O2 C4 C5 F6 37.5(16) . . . . ?
C3 C4 C5 F6 -140.6(17) . . . . ?
O2 C4 C5 F4B -141(2) . . . . ?
C3 C4 C5 F4B 41(2) . . . . ?
O2 C4 C5 F6B 101(2) . . . . ?
C3 C4 C5 F6B -77(2) . . . . ?
O2 C4 C5 F5 -79.8(15) . . . . ?
C3 C4 C5 F5 102.1(17) . . . . ?
Dy1 O3 C7 C6 -162.1(16) . . . . ?
Dy1B O3 C7 C6 172.7(15) . . . . ?
Dy1 O3 C7 C8 30(3) . . . . ?
Dy1B O3 C7 C8 5(3) . . . . ?
F9 C6 C7 O3 177(2) . . . . ?
F8 C6 C7 O3 -49(3) . . . . ?
F7 C6 C7 O3 58(3) . . . . ?
F9 C6 C7 C8 -14(4) . . . . ?
F8 C6 C7 C8 120(3) . . . . ?
F7 C6 C7 C8 -133(2) . . . . ?
O3 C7 C8 C9 -1(4) . . . . ?
C6 C7 C8 C9 -170(2) . . . . ?
Dy1B O4 C9 C8 21(4) . . . . ?
Dy1 O4 C9 C8 -5(4) . . . . ?
Dy1B O4 C9 C10 -168.5(12) . . . . ?
Dy1 O4 C9 C10 165.4(11) . . . . ?
C7 C8 C9 O4 -11(4) . . . . ?
C7 C8 C9 C10 179.1(19) . . . . ?
O4 C9 C10 F12 -178.6(18) . . . . ?
C8 C9 C10 F12 -8(3) . . . . ?
O4 C9 C10 F10 -55(3) . . . . ?
C8 C9 C10 F10 116(2) . . . . ?
O4 C9 C10 F11 62(2) . . . . ?
C8 C9 C10 F11 -127(2) . . . . ?
Dy2 O5 C12 C13 25(3) . . . . ?
Dy2B O5 C12 C13 43(3) . . . . ?
Dy2B O5 C12 C11B -142.6(13) . . . . ?
Dy2 O5 C12 C11 -169.7(8) . . . . ?
F13B C11B C12 O5 44(2) . . . . ?
F15B C11B C12 O5 -77(2) . . . . ?
F14B C11B C12 O5 164(2) . . . . ?
F13B C11B C12 C13 -141(2) . . . . ?
F15B C11B C12 C13 98(2) . . . . ?
F14B C11B C12 C13 -22(3) . . . . ?
F13 C11 C12 O5 -13.0(16) . . . . ?
F14 C11 C12 O5 107.0(15) . . . . ?
F15 C11 C12 O5 -133.1(15) . . . . ?
F13 C11 C12 C13 153.4(17) . . . . ?
F14 C11 C12 C13 -86.6(18) . . . . ?
F15 C11 C12 C13 33.2(18) . . . . ?
O5 C12 C13 C14 -1(3) . . . . ?
C11B C12 C13 C14 -175.2(17) . . . . ?
C11 C12 C13 C14 -165.8(15) . . . . ?
Dy2 O6 C14 C13 -21(3) . . . . ?
Dy2B O6 C14 C13 -33(2) . . . . ?
Dy2 O6 C14 C15 158.1(10) . . . . ?
Dy2B O6 C14 C15 146.8(11) . . . . ?
C12 C13 C14 O6 1(3) . . . . ?
C12 C13 C14 C15 -178.7(17) . . . . ?
O6 C14 C15 F17 -161.2(15) . . . . ?
C13 C14 C15 F17 18(2) . . . . ?
O6 C14 C15 F18 -38(2) . . . . ?
C13 C14 C15 F18 141.7(19) . . . . ?
O6 C14 C15 F16 82.0(19) . . . . ?
C13 C14 C15 F16 -99(2) . . . . ?
Dy2B O7 C17 C18 -9(4) . . . . ?
Dy2 O7 C17 C18 -26(4) . . . . ?
Dy2B O7 C17 C16 166.6(11) . . . . ?
Dy2 O7 C17 C16 149.4(12) . . . . ?
F19 C16 C17 O7 58(3) . . . . ?
F21 C16 C17 O7 -174.8(18) . . . . ?
F21B C16 C17 O7 -152(2) . . . . ?
F19B C16 C17 O7 -8(3) . . . . ?
F20 C16 C17 O7 -60(3) . . . . ?
F20B C16 C17 O7 101(2) . . . . ?
F19 C16 C17 C18 -126(3) . . . . ?
F21 C16 C17 C18 1(3) . . . . ?
F21B C16 C17 C18 23(3) . . . . ?
F19B C16 C17 C18 168(2) . . . . ?
F20 C16 C17 C18 116(2) . . . . ?
F20B C16 C17 C18 -83(3) . . . . ?
F21B C16 C17 Dy2B -141(2) . . . . ?
F19B C16 C17 Dy2B 4(4) . . . . ?
F20B C16 C17 Dy2B 113(3) . . . . ?
O7 C17 C18 C19 2(5) . . . . ?
C16 C17 C18 C19 -173(2) . . . . ?
Dy2B C17 C18 C19 -3(3) . . . . ?
Dy2B O8 C19 C18 15(4) . . . . ?
Dy2 O8 C19 C18 35(4) . . . . ?
Dy2B O8 C19 C20 178.7(11) . . . . ?
Dy2 O8 C19 C20 -161.0(11) . . . . ?
C17 C18 C19 O8 -6(5) . . . . ?
C17 C18 C19 C20 -169(2) . . . . ?
O8 C19 C20 F23 -160(2) . . . . ?
C18 C19 C20 F23 4(3) . . . . ?
O8 C19 C20 F24 -35(3) . . . . ?
C18 C19 C20 F24 130(3) . . . . ?
O8 C19 C20 F24B -3(4) . . . . ?
C18 C19 C20 F24B 161(3) . . . . ?
O8 C19 C20 F22 82(3) . . . . ?
C18 C19 C20 F22 -114(3) . . . . ?
O8 C19 C20 F23B -129(3) . . . . ?
C18 C19 C20 F23B 36(4) . . . . ?
O8 C19 C20 F22B 117(3) . . . . ?
C18 C19 C20 F22B -79(3) . . . . ?
Dy3B O9 C22 C23 -2(3) . . . . ?
Dy3 O9 C22 C23 -26(3) . . . . ?
Dy3B O9 C22 C21 -173.8(9) . . . . ?
Dy3 O9 C22 C21 161.5(9) . . . . ?
F27 C21 C22 O9 166.8(13) . . . . ?
F25 C21 C22 O9 45.0(19) . . . . ?
F26 C21 C22 O9 -73.1(17) . . . . ?
F27 C21 C22 C23 -5(2) . . . . ?
F25 C21 C22 C23 -127.2(19) . . . . ?
F26 C21 C22 C23 115(2) . . . . ?
O9 C22 C23 C24 1(4) . . . . ?
C21 C22 C23 C24 173(2) . . . . ?
Dy3B O10 C24 C23 -18(3) . . . . ?
Dy3 O10 C24 C23 7(3) . . . . ?
Dy3B O10 C24 C25 166.8(12) . . . . ?
Dy3 O10 C24 C25 -167.7(10) . . . . ?
C22 C23 C24 O10 8(4) . . . . ?
C22 C23 C24 C25 -178(2) . . . . ?
C22 C23 C24 Dy3B 0(3) . . . . ?
O10 C24 C25 F28 177.3(15) . . . . ?
C23 C24 C25 F28 2(2) . . . . ?
Dy3B C24 C25 F28 -174.6(13) . . . . ?
O10 C24 C25 F30 -62.0(16) . . . . ?
C23 C24 C25 F30 123(2) . . . . ?
Dy3B C24 C25 F30 -53.9(15) . . . . ?
O10 C24 C25 F29 57.4(16) . . . . ?
C23 C24 C25 F29 -118(2) . . . . ?
Dy3B C24 C25 F29 65.5(14) . . . . ?
Dy3 O11 C27 C28 20(3) . . . . ?
Dy3 O11 C27 C26 -156.8(12) . . . . ?
F33 C26 C27 O11 171.3(15) . . . . ?
F32 C26 C27 O11 50(2) . . . . ?
F31 C26 C27 O11 -67(2) . . . . ?
F33 C26 C27 C28 -6(3) . . . . ?
F32 C26 C27 C28 -128(2) . . . . ?
F31 C26 C27 C28 116(2) . . . . ?
O11 C27 C28 C29 3(4) . . . . ?
C26 C27 C28 C29 179.9(19) . . . . ?
Dy3 O12 C29 C28 -31(3) . . . . ?
Dy3B O12 C29 C28 -57(3) . . . . ?
Dy3B O12 C29 C30B 154(2) . . . . ?
Dy3 O12 C29 C30 148.6(12) . . . . ?
C27 C28 C29 O12 1(4) . . . . ?
C27 C28 C29 C30B 156(2) . . . . ?
C27 C28 C29 C30 -178.9(17) . . . . ?
O12 C29 C30 F34 166.2(16) . . . . ?
C28 C29 C30 F34 -14(2) . . . . ?
O12 C29 C30 F35 45.5(17) . . . . ?
C28 C29 C30 F35 -134.6(19) . . . . ?
O12 C29 C30 F36 -73.8(16) . . . . ?
C28 C29 C30 F36 106.1(19) . . . . ?
O12 C29 C30B F35B 57(5) . . . . ?
C28 C29 C30B F35B -98(4) . . . . ?
O12 C29 C30B F34B -155(3) . . . . ?
C28 C29 C30B F34B 50(3) . . . . ?
O12 C29 C30B F36B -49(3) . . . . ?
C28 C29 C30B F36B 156(2) . . . . ?
Dy4 O13 C32 C33 4(7) . . . . ?
Dy4 O13 C32 C31 -165.7(14) . . . . ?
F38 C31 C32 O13 154(3) . . . . ?
F37 C31 C32 O13 32(4) . . . . ?
F39 C31 C32 O13 -86(4) . . . . ?
F38 C31 C32 C33 -15(5) . . . . ?
F37 C31 C32 C33 -137(5) . . . . ?
F39 C31 C32 C33 105(5) . . . . ?
O13 C32 C33 C34 18(8) . . . . ?
C31 C32 C33 C34 -174(4) . . . . ?
Dy4 O14 C34 C33 -1(6) . . . . ?
Dy4 O14 C34 C35 -172.4(15) . . . . ?
C32 C33 C34 O14 -19(9) . . . . ?
C32 C33 C34 C35 152(5) . . . . ?
O14 C34 C35 F41 63(3) . . . . ?
C33 C34 C35 F41 -110(4) . . . . ?
O14 C34 C35 F42 -175(3) . . . . ?
C33 C34 C35 F42 12(4) . . . . ?
O14 C34 C35 F40 -57(3) . . . . ?
C33 C34 C35 F40 130(4) . . . . ?
F38B C31B C32B O13 159(3) . . . . ?
F39B C31B C32B O13 -83(3) . . . . ?
F37B C31B C32B O13 37(3) . . . . ?
F38B C31B C32B C33B -26(5) . . . . ?
F39B C31B C32B C33B 92(4) . . . . ?
F37B C31B C32B C33B -148(4) . . . . ?
O13 C32B C33B C34B -19(9) . . . . ?
C31B C32B C33B C34B 166(4) . . . . ?
Dy4B O14 C34B C33B -69(5) . . . . ?
Dy4B O14 C34B C35B 144.4(19) . . . . ?
C32B C33B C34B O14 24(8) . . . . ?
C32B C33B C34B C35B 172(5) . . . . ?
O14 C34B C35B F42B 156(3) . . . . ?
C33B C34B C35B F42B 10(5) . . . . ?
O14 C34B C35B F41B 33(4) . . . . ?
C33B C34B C35B F41B -113(4) . . . . ?
O14 C34B C35B F40B -83(4) . . . . ?
C33B C34B C35B F40B 131(4) . . . . ?
Dy4 O15 C37 C38 -56(6) . . . . ?
Dy4 O15 C37 C36 144(2) . . . . ?
F45 C36 C37 O15 152(3) . . . . ?
F43 C36 C37 O15 31(4) . . . . ?
F44 C36 C37 O15 -87(4) . . . . ?
F45 C36 C37 C38 -8(5) . . . . ?
F43 C36 C37 C38 -129(5) . . . . ?
F44 C36 C37 C38 112(5) . . . . ?
O15 C37 C38 C39 5(9) . . . . ?
C36 C37 C38 C39 165(5) . . . . ?
Dy4 O16 C39 C38 -6(6) . . . . ?
Dy4 O16 C39 C40 -153.1(15) . . . . ?
C37 C38 C39 O16 27(9) . . . . ?
C37 C38 C39 C40 168(5) . . . . ?
O16 C39 C40 F47 -167(3) . . . . ?
C38 C39 C40 F47 46(6) . . . . ?
O16 C39 C40 F48 68(3) . . . . ?
C38 C39 C40 F48 -79(6) . . . . ?
O16 C39 C40 F46 -47(4) . . . . ?
C38 C39 C40 F46 165(5) . . . . ?
Dy4B O15 C37B C38B 4(5) . . . . ?
Dy4B O15 C37B C36B -171.5(14) . . . . ?
F45B C36B C37B O15 170(2) . . . . ?
F43B C36B C37B O15 49(3) . . . . ?
F44B C36B C37B O15 -62(3) . . . . ?
F45B C36B C37B C38B -6(4) . . . . ?
F43B C36B C37B C38B -127(3) . . . . ?
F44B C36B C37B C38B 122(3) . . . . ?
O15 C37B C38B C39B -4(6) . . . . ?
C36B C37B C38B C39B 171(4) . . . . ?
Dy4B O16 C39B C38B 0(6) . . . . ?
Dy4B O16 C39B C40B -172.9(15) . . . . ?
C37B C38B C39B O16 2(7) . . . . ?
C37B C38B C39B C40B 175(3) . . . . ?
O16 C39B C40B F48B 24(4) . . . . ?
C38B C39B C40B F48B -149(3) . . . . ?
O16 C39B C40B F47B 144(3) . . . . ?
C38B C39B C40B F47B -29(4) . . . . ?
O16 C39B C40B F46B -96(3) . . . . ?
C38B C39B C40B F46B 91(4) . . . . ?
Dy5 O21 C52 C53 22(3) . . . . ?
Dy5 O21 C52 C51 -155.8(12) . . . . ?
F53 C51 C52 O21 173.3(18) . . . . ?
F51 C51 C52 O21 -65(2) . . . . ?
F52 C51 C52 O21 52(2) . . . . ?
F53 C51 C52 C53 -5(3) . . . . ?
F51 C51 C52 C53 117.6(19) . . . . ?
F52 C51 C52 C53 -125.5(19) . . . . ?
O21 C52 C53 C54 5(3) . . . . ?
C51 C52 C53 C54 -178(2) . . . . ?
Dy5 O22 C54 C53 -26(3) . . . . ?
Dy5 O22 C54 C55 158.9(12) . . . . ?
C52 C53 C54 O22 -2(4) . . . . ?
C52 C53 C54 C55 172.4(18) . . . . ?
O22 C54 C55 F56 176.1(17) . . . . ?
C53 C54 C55 F56 1(3) . . . . ?
O22 C54 C55 F55B -7(3) . . . . ?
C53 C54 C55 F55B 178(2) . . . . ?
O22 C54 C55 F55 -60(2) . . . . ?
C53 C54 C55 F55 125(2) . . . . ?
O22 C54 C55 F54 55(2) . . . . ?
C53 C54 C55 F54 -121(2) . . . . ?
O22 C54 C55 F54B 120(2) . . . . ?
C53 C54 C55 F54B -56(3) . . . . ?
O22 C54 C55 F56B -127(2) . . . . ?
C53 C54 C55 F56B 57(3) . . . . ?
Dy5 O23 C57 C58 -12(3) . . . . ?
Dy5 O23 C57 C56 166.0(10) . . . . ?
F58 C56 C57 O23 163.1(17) . . . . ?
F57B C56 C57 O23 -1(3) . . . . ?
F59B C56 C57 O23 -125(2) . . . . ?
F57 C56 C57 O23 39(2) . . . . ?
F59 C56 C57 O23 -75(2) . . . . ?
F58B C56 C57 O23 122(2) . . . . ?
F58 C56 C57 C58 -18(2) . . . . ?
F57B C56 C57 C58 178(2) . . . . ?
F59B C56 C57 C58 53(3) . . . . ?
F57 C56 C57 C58 -143(2) . . . . ?
F59 C56 C57 C58 104(2) . . . . ?
F58B C56 C57 C58 -59(2) . . . . ?
O23 C57 C58 C59 0(3) . . . . ?
C56 C57 C58 C59 -178.7(16) . . . . ?
Dy5 O24 C59 C58 13(3) . . . . ?
Dy5 O24 C59 C60 -167.8(12) . . . . ?
C57 C58 C59 O24 0(3) . . . . ?
C57 C58 C59 C60 -179.1(19) . . . . ?
O24 C59 C60 F62 48(3) . . . . ?
C58 C59 C60 F62 -132.7(19) . . . . ?
O24 C59 C60 F60 172.4(17) . . . . ?
C58 C59 C60 F60 -8(3) . . . . ?
O24 C59 C60 F61 -70(2) . . . . ?
C58 C59 C60 F61 110(2) . . . . ?
Dy5 O25 C62 C63 20(3) . . . . ?
Dy5 O25 C62 C61 -154.2(13) . . . . ?
Dy5 O25 C62 C61B -166.7(15) . . . . ?
F63 C61 C62 O25 165(2) . . . . ?
F64 C61 C62 O25 43(2) . . . . ?
F65 C61 C62 O25 -75(2) . . . . ?
F63 C61 C62 C63 -9(3) . . . . ?
F64 C61 C62 C63 -132(2) . . . . ?
F65 C61 C62 C63 110(2) . . . . ?
F63B C61B C62 O25 -158(2) . . . . ?
F64B C61B C62 O25 79(3) . . . . ?
F65B C61B C62 O25 -39(3) . . . . ?
F63B C61B C62 C63 16(3) . . . . ?
F64B C61B C62 C63 -107(2) . . . . ?
F65B C61B C62 C63 135(2) . . . . ?
O25 C62 C63 C64 -5(3) . . . . ?
C61 C62 C63 C64 168.7(17) . . . . ?
C61B C62 C63 C64 -177.9(19) . . . . ?
Dy5 O26 C64 C63 2(2) . . . . ?
Dy5 O26 C64 C65 -171.5(9) . . . . ?
C62 C63 C64 O26 -6(2) . . . . ?
C62 C63 C64 C65 167.1(14) . . . . ?
O26 C64 C65 F68 -43.0(18) . . . . ?
C63 C64 C65 F68 143.1(15) . . . . ?
O26 C64 C65 F67 75.4(15) . . . . ?
C63 C64 C65 F67 -98.5(17) . . . . ?
O26 C64 C65 F66 -164.9(13) . . . . ?
C63 C64 C65 F66 21.2(19) . . . . ?
C70 N21 C66 C67 4.2(19) . . . . ?
Dy5 N21 C66 C67 -168.9(10) . . . . ?
N21 C66 C67 C68 -6(2) . . . . ?
N21 C66 C67 C69 174.5(13) . . . . ?
C66 C67 C68 N24 2.5(18) . . . . ?
C69 C67 C68 N24 -177.7(12) . . . . ?
Dy2 O27 N24 C70 82.8(11) . . . . ?
Dy1B O27 N24 C70 -84.2(11) . . . . ?
Dy1 O27 N24 C70 -109.2(9) . . . . ?
Dy2B O27 N24 C70 102.7(10) . . . . ?
Dy2 O27 N24 C68 -96.4(10) . . . . ?
Dy1B O27 N24 C68 96.7(10) . . . . ?
Dy1 O27 N24 C68 71.6(10) . . . . ?
Dy2B O27 N24 C68 -76.5(11) . . . . ?
C67 C68 N24 O27 -178.8(10) . . . . ?
C67 C68 N24 C70 2.0(16) . . . . ?
O27 N24 C70 N21 177.2(8) . . . . ?
C68 N24 C70 N21 -3.7(15) . . . . ?
O27 N24 C70 C71 -3.0(15) . . . . ?
C68 N24 C70 C71 176.1(10) . . . . ?
C66 N21 C70 N24 0.6(15) . . . . ?
Dy5 N21 C70 N24 173.3(7) . . . . ?
C66 N21 C70 C71 -179.2(10) . . . . ?
Dy5 N21 C70 C71 -6.5(12) . . . . ?
N24 C70 C71 N22 -170.2(10) . . . . ?
N21 C70 C71 N22 9.6(14) . . . . ?
N24 C70 C71 N23 8.8(16) . . . . ?
N21 C70 C71 N23 -171.4(10) . . . . ?
N23 C71 N22 C72 -0.4(18) . . . . ?
C70 C71 N22 C72 178.6(11) . . . . ?
N23 C71 N22 Dy5 172.1(8) . . . . ?
C70 C71 N22 Dy5 -8.9(13) . . . . ?
C71 N22 C72 C73 -3(2) . . . . ?
Dy5 N22 C72 C73 -175.8(12) . . . . ?
N22 C72 C73 C74 6(2) . . . . ?
C72 C73 C74 N23 -7(2) . . . . ?
N22 C71 N23 C74 0.1(17) . . . . ?
C70 C71 N23 C74 -178.8(11) . . . . ?
C73 C74 N23 C71 4(2) . . . . ?
Dy6 O31 C82 C83 -9(5) . . . . ?
Dy6 O31 C82 C81 173.3(16) . . . . ?
F83 C81 C82 O31 170(3) . . . . ?
F82 C81 C82 O31 -71(3) . . . . ?
F81 C81 C82 O31 50(3) . . . . ?
F83 C81 C82 C83 -7(4) . . . . ?
F82 C81 C82 C83 111(3) . . . . ?
F81 C81 C82 C83 -128(3) . . . . ?
O31 C82 C83 C84 -4(5) . . . . ?
C81 C82 C83 C84 173(3) . . . . ?
Dy6 O32 C84 C83 20(5) . . . . ?
Dy6 O32 C84 C85 -158.4(15) . . . . ?
C82 C83 C84 O32 -2(6) . . . . ?
C82 C83 C84 C85 177(3) . . . . ?
O32 C84 C85 F85 -61(3) . . . . ?
C83 C84 C85 F85 120(3) . . . . ?
O32 C84 C85 F86 57(3) . . . . ?
C83 C84 C85 F86 -122(3) . . . . ?
O32 C84 C85 F84 176(3) . . . . ?
C83 C84 C85 F84 -3(3) . . . . ?
Dy6B O31B C82B C83B -9(5) . . . . ?
Dy6B O31B C82B C81B 162.6(17) . . . . ?
F81B C81B C82B O31B 25(3) . . . . ?
F82B C81B C82B O31B -98(3) . . . . ?
F83B C81B C82B O31B 154(3) . . . . ?
F81B C81B C82B C83B -163(3) . . . . ?
F82B C81B C82B C83B 75(4) . . . . ?
F83B C81B C82B C83B -34(4) . . . . ?
O31B C82B C83B C84B -14(6) . . . . ?
C81B C82B C83B C84B 175(3) . . . . ?
Dy6B O32B C84B C83B 12(5) . . . . ?
Dy6B O32B C84B C85B -161.9(16) . . . . ?
C82B C83B C84B O32B 13(5) . . . . ?
C82B C83B C84B C85B -174(3) . . . . ?
O32B C84B C85B F86B 75(3) . . . . ?
C83B C84B C85B F86B -99(3) . . . . ?
O32B C84B C85B F84B -159(3) . . . . ?
C83B C84B C85B F84B 26(4) . . . . ?
O32B C84B C85B F85B -39(3) . . . . ?
C83B C84B C85B F85B 146(3) . . . . ?
Dy6 O34 C87 C88 -11(5) . . . . ?
Dy6 O34 C87 C86 177.7(19) . . . . ?
F89 C86 C87 O34 138(2) . . . . ?
F88 C86 C87 O34 -102(2) . . . . ?
F87 C86 C87 O34 16(3) . . . . ?
F89 C86 C87 C88 -34(3) . . . . ?
F88 C86 C87 C88 86(3) . . . . ?
F87 C86 C87 C88 -156(2) . . . . ?
O34 C87 C88 C89 0(5) . . . . ?
C86 C87 C88 C89 171(2) . . . . ?
Dy6 O33 C89 C88 14(5) . . . . ?
Dy6 O33 C89 C90 -170.9(14) . . . . ?
C87 C88 C89 O33 -2(5) . . . . ?
C87 C88 C89 C90 -177(2) . . . . ?
O33 C89 C90 F91 32(3) . . . . ?
C88 C89 C90 F91 -152(2) . . . . ?
O33 C89 C90 F92 -92(3) . . . . ?
C88 C89 C90 F92 84(3) . . . . ?
O33 C89 C90 F90 152(2) . . . . ?
C88 C89 C90 F90 -32(3) . . . . ?
Dy6B O34B C87B C88B -7(5) . . . . ?
Dy6B O34B C87B C86B 179.1(17) . . . . ?
F89B C86B C87B O34B 77(3) . . . . ?
F88B C86B C87B O34B -161(2) . . . . ?
F87B C86B C87B O34B -41(3) . . . . ?
F89B C86B C87B C88B -97(3) . . . . ?
F88B C86B C87B C88B 24(3) . . . . ?
F87B C86B C87B C88B 145(3) . . . . ?
O34B C87B C88B C89B -3(5) . . . . ?
C86B C87B C88B C89B 171(3) . . . . ?
Dy6B O33B C89B C88B 15(5) . . . . ?
Dy6B O33B C89B C90B -168.3(19) . . . . ?
C87B C88B C89B O33B -1(6) . . . . ?
C87B C88B C89B C90B -177(3) . . . . ?
O33B C89B C90B F91B 21(3) . . . . ?
C88B C89B C90B F91B -161(3) . . . . ?
O33B C89B C90B F92B -97(3) . . . . ?
C88B C89B C90B F92B 80(3) . . . . ?
O33B C89B C90B F90B 146(3) . . . . ?
C88B C89B C90B F90B -37(3) . . . . ?
Dy6 O35 C92 C93 -12(4) . . . . ?
Dy6 O35 C92 C91 170.9(13) . . . . ?
F93 C91 C92 O35 -52(3) . . . . ?
F95 C91 C92 O35 -171(2) . . . . ?
F94 C91 C92 O35 71(3) . . . . ?
F93 C91 C92 C93 130(3) . . . . ?
F95 C91 C92 C93 11(3) . . . . ?
F94 C91 C92 C93 -107(3) . . . . ?
O35 C92 C93 C94 9(5) . . . . ?
C91 C92 C93 C94 -174(3) . . . . ?
Dy6 O36 C94 C93 2(6) . . . . ?
Dy6 O36 C94 C95 177(2) . . . . ?
C92 C93 C94 O36 -4(6) . . . . ?
C92 C93 C94 C95 -178(3) . . . . ?
O36 C94 C95 F97 63(3) . . . . ?
C93 C94 C95 F97 -121(3) . . . . ?
O36 C94 C95 F98 -52(3) . . . . ?
C93 C94 C95 F98 124(3) . . . . ?
O36 C94 C95 F96 -171(3) . . . . ?
C93 C94 C95 F96 4(4) . . . . ?
Dy6B O35B C92B C93B -3(5) . . . . ?
Dy6B O35B C92B C91B 177.0(15) . . . . ?
F94B C91B C92B O35B 70(3) . . . . ?
F93B C91B C92B O35B -52(3) . . . . ?
F95B C91B C92B O35B -171(2) . . . . ?
F94B C91B C92B C93B -111(3) . . . . ?
F93B C91B C92B C93B 128(3) . . . . ?
F95B C91B C92B C93B 8(4) . . . . ?
O35B C92B C93B C94B 7(5) . . . . ?
C91B C92B C93B C94B -173(3) . . . . ?
Dy6B O36B C94B C93B -9(6) . . . . ?
Dy6B O36B C94B C95B 167.3(19) . . . . ?
C92B C93B C94B O36B -1(6) . . . . ?
C92B C93B C94B C95B -177(3) . . . . ?
O36B C94B C95B F97B 70(3) . . . . ?
C93B C94B C95B F97B -113(3) . . . . ?
O36B C94B C95B F96B -170(3) . . . . ?
C93B C94B C95B F96B 7(4) . . . . ?
O36B C94B C95B F98B -53(3) . . . . ?
C93B C94B C95B F98B 124(3) . . . . ?
C100 N31 C96 C97 -1(4) . . . . ?
Dy6 N31 C96 C97 -176(2) . . . . ?
N31 C96 C97 C98 0(4) . . . . ?
N31 C96 C97 C99 -180(3) . . . . ?
C96 C97 C98 N34 0(4) . . . . ?
C99 C97 C98 N34 -180(2) . . . . ?
C97 C98 N34 C100 1(4) . . . . ?
C97 C98 N34 O37 172(2) . . . . ?
Dy4 O37 N34 C98 94(2) . . . . ?
Dy3 O37 N34 C98 -49(3) . . . . ?
Dy4 O37 N34 C100 -93(2) . . . . ?
Dy3 O37 N34 C100 122.9(17) . . . . ?
C98 N34 C100 N31 -2(4) . . . . ?
O37 N34 C100 N31 -174(2) . . . . ?
C98 N34 C100 C101 177(3) . . . . ?
O37 N34 C100 C101 4(4) . . . . ?
C96 N31 C100 N34 2(4) . . . . ?
Dy6 N31 C100 N34 176.1(17) . . . . ?
C96 N31 C100 C101 -177(2) . . . . ?
Dy6 N31 C100 C101 -3(3) . . . . ?
N34 C100 C101 N32 -169(3) . . . . ?
N31 C100 C101 N32 10(3) . . . . ?
N34 C100 C101 N33 6(4) . . . . ?
N31 C100 C101 N33 -175(2) . . . . ?
N33 C101 N32 C102 1(4) . . . . ?
C100 C101 N32 C102 175(2) . . . . ?
N33 C101 N32 Dy6 172.1(17) . . . . ?
C100 C101 N32 Dy6 -13(3) . . . . ?
C101 N32 C102 C103 1(4) . . . . ?
Dy6 N32 C102 C103 -170(2) . . . . ?
N32 C102 C103 C104 -2(4) . . . . ?
C102 C103 C104 N33 0(4) . . . . ?
C103 C104 N33 C101 2(4) . . . . ?
N32 C101 N33 C104 -2(4) . . . . ?
C100 C101 N33 C104 -177(2) . . . . ?
C200 N31B C96B C97B 1(5) . . . . ?
Dy6B N31B C96B C97B -176(2) . . . . ?
N31B C96B C97B C98B -1(5) . . . . ?
N31B C96B C97B C99B 176(3) . . . . ?
C96B C97B C98B N34B 5(4) . . . . ?
C99B C97B C98B N34B -172(3) . . . . ?
C97B C98B N34B C200 -9(5) . . . . ?
C97B C98B N34B O37 -175(3) . . . . ?
Dy4B O37 N34B C200 -76(4) . . . . ?
Dy3B O37 N34B C200 84(3) . . . . ?
Dy4B O37 N34B C98B 88(2) . . . . ?
Dy3B O37 N34B C98B -112.5(19) . . . . ?
C98B N34B C200 N31B 8(5) . . . . ?
O37 N34B C200 N31B 169(2) . . . . ?
C98B N34B C200 C201 176(3) . . . . ?
O37 N34B C200 C201 -23(5) . . . . ?
C96B N31B C200 N34B -4(4) . . . . ?
Dy6B N31B C200 N34B 172.4(19) . . . . ?
C96B N31B C200 C201 -173(3) . . . . ?
Dy6B N31B C200 C201 3(4) . . . . ?
N34B C200 C201 N32B -166(3) . . . . ?
N31B C200 C201 N32B 3(4) . . . . ?
N34B C200 C201 N33B 15(5) . . . . ?
N31B C200 C201 N33B -177(3) . . . . ?
N33B C201 N32B C202 0(4) . . . . ?
C200 C201 N32B C202 -180(3) . . . . ?
N33B C201 N32B Dy6B 172.0(19) . . . . ?
C200 C201 N32B Dy6B -8(3) . . . . ?
C201 N32B C202 C203 0(4) . . . . ?
Dy6B N32B C202 C203 -173(2) . . . . ?
N32B C202 C203 C204 0(4) . . . . ?
C202 C203 C204 N33B 1(4) . . . . ?
C203 C204 N33B C201 -2(4) . . . . ?
N32B C201 N33B C204 1(4) . . . . ?
C200 C201 N33B C204 -179(3) . . . . ?

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

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



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HD390                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
