# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_TL14
_database_code_depnum_ccdc_archive 'CCDC 2238387'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes 
France
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 18 mai 2017                                              #
#------------------------------------------------------------------------------#


######## PLATON Alerts ############

_vrf_PLAT972_ALERT_2_B           
;
The presence of small twinning could be the origin of this alert
;





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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H43 F18 O14 P2 Yb'
_chemical_formula_sum            'C59 H43 F18 O14 P2 Yb'
_chemical_formula_weight         1552.91
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 31 1 2'
_space_group_name_Hall           'P 31 2c (0 0 1)'
_space_group_IT_number           151
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z+1/3'
'x, x-y, -z'

_cell_length_a                   13.081(2)
_cell_length_b                   13.081
_cell_length_c                   32.167(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4766.7(17)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.18
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0860873
_diffrn_orient_matrix_UB_21      0.0152818
_diffrn_orient_matrix_UB_31      -0.0121493
_diffrn_orient_matrix_UB_12      0.0596396
_diffrn_orient_matrix_UB_22      -0.0587297
_diffrn_orient_matrix_UB_32      0.0280375
_diffrn_orient_matrix_UB_13      -0.0013132
_diffrn_orient_matrix_UB_23      -0.0144574
_diffrn_orient_matrix_UB_33      -0.0274902


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2313
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.637
_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  0.562
_exptl_absorpt_correction_T_max  0.782

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  2                                              #
# Total length of scans      :   238.00 (deg.)                                 #
# Total number of frames     :      476                                        #
# Option                       : shutterless mode                              #
#                                                                              #
#     Scan  Time(s)  Width  DX (mm)  Frames   Theta   Omega     Phi     Chi    #
#  1 Phi        3.0   0.50     40.0     350    4.37  268.66  344.52   23.00    #
#  2 Omega      3.0   0.50     40.0     126    5.09  308.37  355.00   63.03    #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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     0.0592
_diffrn_reflns_av_r_equivalents  0.0689
_diffrn_reflns_number            38523
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7273
_reflns_number_gt                6157
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

_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)+(0.0330P)²+8.5429P] 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         7273
_refine_ls_number_parameters     540
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(17)

#------------------------------------------------------------------------------#
#               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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.50021(2) 0.49979(2) 0.833333 0.03155(13) Uani 1 2 d S T P . .
P1 P 0.3802(2) 0.4551(2) 0.72799(7) 0.0459(6) Uani 1 1 d . . . . .
O1 O 0.5355(5) 0.6880(5) 0.81964(18) 0.0398(15) Uani 1 1 d . . . . .
O2 O 0.6500(6) 0.5796(6) 0.7850(2) 0.0477(17) Uani 1 1 d . . . . .
O3 O 0.4935(7) 0.3338(5) 0.80650(18) 0.0433(13) Uani 1 1 d . . . . .
O4 O 0.4040(6) 0.4683(6) 0.77209(19) 0.0456(16) Uani 1 1 d . . . . .
O5 O 0.4741(6) 0.4395(7) 0.7047(2) 0.0585(19) Uani 1 1 d . . . . .
O6 O 0.2545(9) 0.3615(9) 0.7152(3) 0.081(3) Uani 1 1 d . . . . .
O7 O 0.3881(8) 0.5665(8) 0.7069(2) 0.066(2) Uani 1 1 d . . . . .
C1 C 0.5997(7) 0.8834(9) 0.8008(2) 0.057(3) Uani 1 1 d D . . . .
C2 C 0.6048(7) 0.7699(7) 0.7965(2) 0.038(2) Uani 1 1 d D . . . .
C3 C 0.6863(8) 0.7704(8) 0.7694(3) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.732238 0.838235 0.752741 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7029(7) 0.6745(7) 0.7659(3) 0.040(2) Uani 1 1 d D . . . .
C5 C 0.7969(10) 0.6806(8) 0.7347(4) 0.089(5) Uani 1 1 d D . . . .
C6 C 0.5077(15) 0.1669(12) 0.7933(5) 0.077(3) Uani 1 1 d . . . . .
C7 C 0.5572(9) 0.2893(9) 0.8124(3) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.6631(6) 0.3369(6) 0.833333 0.057(4) Uani 1 2 d S T P . .
H8 H 0.705064 0.294937 0.833332 0.069 Uiso 1 2 calc R U P . .
C11 C 0.4658(9) 0.3967(10) 0.6643(3) 0.056(3) Uani 1 1 d . . . . .
C12 C 0.4761(10) 0.4655(10) 0.6309(3) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.484814 0.541399 0.635045 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4738(17) 0.4262(15) 0.5918(4) 0.107(6) Uani 1 1 d . . . . .
H13 H 0.483137 0.474933 0.568587 0.128 Uiso 1 1 calc R U . . .
C14 C 0.4580(17) 0.3155(16) 0.5861(4) 0.107(6) Uani 1 1 d . . . . .
H14 H 0.455277 0.287113 0.558675 0.129 Uiso 1 1 calc R U . . .
C15 C 0.4459(18) 0.2450(15) 0.6197(5) 0.111(6) Uani 1 1 d . . . . .
H15 H 0.432674 0.167333 0.615619 0.133 Uiso 1 1 calc R U . . .
C16 C 0.4533(15) 0.2882(14) 0.6593(4) 0.095(5) Uani 1 1 d . . . . .
H16 H 0.449592 0.242505 0.682781 0.114 Uiso 1 1 calc R U . . .
C17 C 0.1764(10) 0.2544(10) 0.7365(4) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.0669(15) 0.2118(16) 0.7278(6) 0.123(8) Uani 1 1 d . . . . .
H18 H 0.043475 0.247497 0.706984 0.148 Uiso 1 1 calc R U . . .
C19 C -0.0154(17) 0.1148(19) 0.7487(7) 0.162(10) Uani 1 1 d . . . . .
H19 H -0.096443 0.083864 0.742197 0.195 Uiso 1 1 calc R U . . .
C20 C 0.0139(15) 0.0621(14) 0.7778(6) 0.122(7) Uani 1 1 d . . . . .
H20 H -0.045917 -0.002265 0.793016 0.147 Uiso 1 1 calc R U . . .
C21 C 0.1300(14) 0.1005(13) 0.7857(5) 0.090(5) Uani 1 1 d . . . . .
H21 H 0.152024 0.060305 0.805185 0.108 Uiso 1 1 calc R U . . .
C22 C 0.2152(10) 0.1994(10) 0.7648(4) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.296974 0.228742 0.769466 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3318(11) 0.6289(11) 0.7178(3) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.3259(8) 0.6996(10) 0.6879(3) 0.048(2) Uani 1 1 d . . . . .
C33 C 0.2789(8) 0.7706(9) 0.6968(3) 0.051(2) Uani 1 1 d . . . . .
C34 C 0.2748(11) 0.8496(11) 0.6633(4) 0.067(3) Uani 1 1 d . . . . .
H34A H 0.352973 0.891666 0.649586 0.080 Uiso 1 1 calc R U . . .
H34B H 0.216340 0.799433 0.642096 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2437(19) 0.9388(16) 0.6784(6) 0.116(6) Uani 1 1 d . . . . .
H35A H 0.314782 1.006447 0.690692 0.139 Uiso 1 1 calc R U . . .
H35B H 0.218637 0.968530 0.654492 0.139 Uiso 1 1 calc R U . . .
C36 C 0.1484(17) 0.8901(16) 0.7098(6) 0.102(6) Uani 1 1 d . . . . .
H36A H 0.075711 0.825769 0.697065 0.122 Uiso 1 1 calc R U . . .
H36B H 0.131621 0.952772 0.718658 0.122 Uiso 1 1 calc R U . . .
C37 C 0.1808(12) 0.8423(11) 0.7480(4) 0.069(3) Uani 1 1 d . . . . .
H37A H 0.238665 0.909465 0.765014 0.083 Uiso 1 1 calc R U . . .
H37B H 0.109222 0.795817 0.765076 0.083 Uiso 1 1 calc R U . . .
C38 C 0.2320(9) 0.7663(10) 0.7367(3) 0.057(3) Uani 1 1 d . . . . .
C39 C 0.2360(9) 0.6905(11) 0.7660(3) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.202354 0.685625 0.792645 0.066 Uiso 1 1 calc R U . . .
C40 C 0.2866(11) 0.6219(13) 0.7582(3) 0.065(3) Uani 1 1 d . . . . .
H40 H 0.290905 0.572498 0.778934 0.078 Uiso 1 1 calc R U . . .
F1 F 0.4980(13) 0.8650(12) 0.8168(8) 0.064(6) Uani 0.45(3) 1 d D U P A 1
F2 F 0.6838(18) 0.9592(16) 0.8263(8) 0.086(8) Uani 0.45(3) 1 d D U P A 1
F3 F 0.613(3) 0.9384(19) 0.7649(4) 0.093(9) Uani 0.45(3) 1 d D U P A 1
F1B F 0.676(2) 0.9678(12) 0.7756(7) 0.056(8) Uani 0.35(3) 1 d D U P A 2
F2B F 0.4940(13) 0.8676(14) 0.7932(10) 0.072(9) Uani 0.35(3) 1 d D U P A 2
F3B F 0.630(3) 0.9278(16) 0.8391(4) 0.059(7) Uani 0.35(3) 1 d D U P A 2
F1C F 0.7041(14) 0.9794(10) 0.7968(14) 0.060(13) Uani 0.20(2) 1 d D U P A 3
F2C F 0.531(3) 0.890(2) 0.7711(9) 0.049(11) Uani 0.20(2) 1 d D U P A 3
F3C F 0.554(4) 0.890(2) 0.8366(7) 0.063(13) Uani 0.20(2) 1 d D U P A 3
F4 F 0.764(2) 0.5720(15) 0.7207(10) 0.104(13) Uani 0.30(3) 1 d D U P B 1
F5 F 0.812(3) 0.753(3) 0.7035(7) 0.105(15) Uani 0.30(3) 1 d D U P B 1
F6 F 0.8997(13) 0.721(3) 0.7557(7) 0.098(13) Uani 0.30(3) 1 d D U P B 1
F4B F 0.8543(15) 0.7875(13) 0.7167(6) 0.072(6) Uani 0.53(3) 1 d D U P B 2
F5B F 0.8744(16) 0.661(3) 0.7551(6) 0.100(8) Uani 0.53(3) 1 d D U P B 2
F6B F 0.7427(15) 0.598(2) 0.7051(7) 0.165(14) Uani 0.53(3) 1 d D U P B 2
F4C F 0.831(4) 0.605(3) 0.7454(11) 0.09(2) Uani 0.17(3) 1 d D U P B 3
F5C F 0.889(2) 0.7908(18) 0.7335(13) 0.081(18) Uani 0.17(3) 1 d D U P B 3
F6C F 0.747(2) 0.653(4) 0.6964(4) 0.073(17) Uani 0.17(3) 1 d D U P B 3
F7 F 0.4861(14) 0.1654(9) 0.7553(3) 0.150(5) Uani 1 1 d . . . . .
F8 F 0.4113(11) 0.0919(8) 0.8123(4) 0.137(4) Uani 1 1 d . . . . .
F9 F 0.5775(10) 0.1244(8) 0.7966(4) 0.138(4) 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 2.262(6) . ?
Yb1 O4 2.262(6) 4_666 ?
Yb1 O3 2.297(5) . ?
Yb1 O3 2.297(5) 4_666 ?
Yb1 O2 2.302(6) 4_666 ?
Yb1 O2 2.302(6) . ?
Yb1 O1 2.310(6) 4_666 ?
Yb1 O1 2.310(6) . ?
P1 O4 1.444(6) . ?
P1 O6 1.536(11) . ?
P1 O5 1.538(7) . ?
P1 O7 1.563(8) . ?
O1 C2 1.245(10) . ?
O2 C4 1.242(10) . ?
O3 C7 1.246(11) . ?
O5 C11 1.397(11) . ?
O6 C17 1.429(15) . ?
O7 C31 1.391(12) . ?
C1 F2B 1.315(10) . ?
C1 F1C 1.320(11) . ?
C1 F3C 1.321(11) . ?
C1 F3 1.323(10) . ?
C1 F1 1.330(10) . ?
C1 F1B 1.331(10) . ?
C1 F2 1.332(10) . ?
C1 F3B 1.336(10) . ?
C1 F2C 1.344(11) . ?
C1 C2 1.525(14) . ?
C2 C3 1.375(13) . ?
C3 C4 1.380(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.558(16) . ?
C5 F4C 1.326(12) . ?
C5 F5 1.326(12) . ?
C5 F5B 1.335(12) . ?
C5 F5C 1.338(12) . ?
C5 F4 1.340(12) . ?
C5 F6B 1.342(12) . ?
C5 F4B 1.343(11) . ?
C5 F6 1.354(12) . ?
C5 F6C 1.356(12) . ?
C6 F7 1.253(16) . ?
C6 F9 1.289(14) . ?
C6 F8 1.300(18) . ?
C6 C7 1.524(15) . ?
C7 C8 1.379(12) . ?
C8 H8 0.9500 . ?
C11 C16 1.355(17) . ?
C11 C12 1.365(14) . ?
C12 C13 1.352(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.28(2) . ?
C17 C22 1.403(17) . ?
C18 C19 1.36(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.33(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(18) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.362(15) . ?
C31 C40 1.412(15) . ?
C32 C33 1.377(16) . ?
C32 C32 1.50(2) 5_556 ?
C33 C38 1.412(15) . ?
C33 C34 1.512(16) . ?
C34 C35 1.50(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.48(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.53(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.495(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.387(15) . ?
C39 C40 1.378(16) . ?
C39 H39 0.9500 . ?
C40 H40 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 O4 142.2(3) . 4_666 ?
O4 Yb1 O3 75.3(2) . . ?
O4 Yb1 O3 139.8(2) 4_666 . ?
O4 Yb1 O3 139.8(2) . 4_666 ?
O4 Yb1 O3 75.3(2) 4_666 4_666 ?
O3 Yb1 O3 76.5(3) . 4_666 ?
O4 Yb1 O2 117.3(3) . 4_666 ?
O4 Yb1 O2 76.4(3) 4_666 4_666 ?
O3 Yb1 O2 70.3(2) . 4_666 ?
O3 Yb1 O2 78.2(3) 4_666 4_666 ?
O4 Yb1 O2 76.4(3) . . ?
O4 Yb1 O2 117.3(3) 4_666 . ?
O3 Yb1 O2 78.2(3) . . ?
O3 Yb1 O2 70.3(2) 4_666 . ?
O2 Yb1 O2 139.7(3) 4_666 . ?
O4 Yb1 O1 71.9(2) . 4_666 ?
O4 Yb1 O1 79.9(2) 4_666 4_666 ?
O3 Yb1 O1 110.5(2) . 4_666 ?
O3 Yb1 O1 146.0(2) 4_666 4_666 ?
O2 Yb1 O1 73.6(2) 4_666 4_666 ?
O2 Yb1 O1 143.1(2) . 4_666 ?
O4 Yb1 O1 79.9(2) . . ?
O4 Yb1 O1 71.9(2) 4_666 . ?
O3 Yb1 O1 146.0(2) . . ?
O3 Yb1 O1 110.5(2) 4_666 . ?
O2 Yb1 O1 143.1(2) 4_666 . ?
O2 Yb1 O1 73.6(2) . . ?
O1 Yb1 O1 82.7(3) 4_666 . ?
O4 P1 O6 116.0(5) . . ?
O4 P1 O5 110.9(4) . . ?
O6 P1 O5 111.8(5) . . ?
O4 P1 O7 114.0(4) . . ?
O6 P1 O7 100.0(5) . . ?
O5 P1 O7 103.1(4) . . ?
C2 O1 Yb1 134.6(6) . . ?
C4 O2 Yb1 135.3(6) . . ?
C7 O3 Yb1 131.8(6) . . ?
P1 O4 Yb1 160.8(4) . . ?
C11 O5 P1 126.8(6) . . ?
C17 O6 P1 127.5(8) . . ?
C31 O7 P1 129.0(7) . . ?
F1C C1 F3C 107.9(10) . . ?
F3 C1 F1 106.7(9) . . ?
F2B C1 F1B 108.1(9) . . ?
F3 C1 F2 107.1(9) . . ?
F1 C1 F2 106.0(8) . . ?
F2B C1 F3B 107.4(9) . . ?
F1B C1 F3B 105.4(9) . . ?
F1C C1 F2C 106.2(9) . . ?
F3C C1 F2C 106.0(10) . . ?
F2B C1 C2 112.6(8) . . ?
F1C C1 C2 112.9(9) . . ?
F3C C1 C2 112.7(9) . . ?
F3 C1 C2 113.0(8) . . ?
F1 C1 C2 112.6(8) . . ?
F1B C1 C2 111.9(8) . . ?
F2 C1 C2 111.0(8) . . ?
F3B C1 C2 111.1(8) . . ?
F2C C1 C2 110.7(9) . . ?
O1 C2 C3 127.7(8) . . ?
O1 C2 C1 114.6(7) . . ?
C3 C2 C1 117.6(7) . . ?
C2 C3 C4 121.5(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
O2 C4 C3 127.3(8) . . ?
O2 C4 C5 113.6(7) . . ?
C3 C4 C5 119.1(7) . . ?
F4C C5 F5C 110.9(11) . . ?
F5 C5 F4 111.0(10) . . ?
F5B C5 F6B 110.0(10) . . ?
F5B C5 F4B 109.2(10) . . ?
F6B C5 F4B 108.9(10) . . ?
F5 C5 F6 109.6(10) . . ?
F4 C5 F6 108.3(10) . . ?
F4C C5 F6C 109.5(11) . . ?
F5C C5 F6C 108.6(10) . . ?
F4C C5 C4 110.5(10) . . ?
F5 C5 C4 110.7(10) . . ?
F5B C5 C4 109.3(9) . . ?
F5C C5 C4 109.4(10) . . ?
F4 C5 C4 109.5(10) . . ?
F6B C5 C4 109.2(9) . . ?
F4B C5 C4 110.3(9) . . ?
F6 C5 C4 107.6(10) . . ?
F6C C5 C4 107.9(10) . . ?
F7 C6 F9 106.0(13) . . ?
F7 C6 F8 108.7(16) . . ?
F9 C6 F8 105.4(12) . . ?
F7 C6 C7 112.5(11) . . ?
F9 C6 C7 113.6(12) . . ?
F8 C6 C7 110.2(11) . . ?
O3 C7 C8 128.3(9) . . ?
O3 C7 C6 113.5(9) . . ?
C8 C7 C6 118.3(9) . . ?
C7 C8 C7 122.7(12) . 4_666 ?
C7 C8 H8 118.7 . . ?
C7 C8 H8 118.7 4_666 . ?
C16 C11 C12 121.2(11) . . ?
C16 C11 O5 118.3(10) . . ?
C12 C11 O5 120.4(10) . . ?
C13 C12 C11 120.3(12) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.4(13) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.5(13) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.3(15) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C16 C15 119.2(14) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C22 122.1(12) . . ?
C18 C17 O6 114.6(13) . . ?
C22 C17 O6 123.3(11) . . ?
C17 C18 C19 119.2(16) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 122.2(19) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.9(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 118.7(14) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 117.6(12) . . ?
C21 C22 H22 121.2 . . ?
C17 C22 H22 121.2 . . ?
C32 C31 O7 116.5(9) . . ?
C32 C31 C40 122.1(10) . . ?
O7 C31 C40 121.4(10) . . ?
C31 C32 C33 120.4(10) . . ?
C31 C32 C32 118.5(9) . 5_556 ?
C33 C32 C32 121.1(9) . 5_556 ?
C32 C33 C38 119.6(10) . . ?
C32 C33 C34 119.5(9) . . ?
C38 C33 C34 120.9(10) . . ?
C35 C34 C33 114.7(12) . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 112.7(14) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 112.1(15) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 112.7(11) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C33 118.4(10) . . ?
C39 C38 C37 120.0(11) . . ?
C33 C38 C37 121.5(11) . . ?
C40 C39 C38 122.9(10) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C31 116.6(11) . . ?
C39 C40 H40 121.7 . . ?
C31 C40 H40 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 P1 O4 Yb1 144.4(12) . . . . ?
O5 P1 O4 Yb1 15.6(14) . . . . ?
O7 P1 O4 Yb1 -100.2(13) . . . . ?
O4 P1 O5 C11 163.4(8) . . . . ?
O6 P1 O5 C11 32.3(10) . . . . ?
O7 P1 O5 C11 -74.2(9) . . . . ?
O4 P1 O6 C17 -30.3(13) . . . . ?
O5 P1 O6 C17 98.1(11) . . . . ?
O7 P1 O6 C17 -153.3(11) . . . . ?
O4 P1 O7 C31 -52.9(11) . . . . ?
O6 P1 O7 C31 71.5(11) . . . . ?
O5 P1 O7 C31 -173.2(10) . . . . ?
Yb1 O1 C2 C3 1.4(14) . . . . ?
Yb1 O1 C2 C1 -175.9(5) . . . . ?
F2B C1 C2 O1 -58.4(18) . . . . ?
F1C C1 C2 O1 144(2) . . . . ?
F3C C1 C2 O1 21(2) . . . . ?
F3 C1 C2 O1 -143.0(17) . . . . ?
F1 C1 C2 O1 -22.0(15) . . . . ?
F1B C1 C2 O1 179.5(15) . . . . ?
F2 C1 C2 O1 96.7(16) . . . . ?
F3B C1 C2 O1 62.0(15) . . . . ?
F2C C1 C2 O1 -97(2) . . . . ?
F2B C1 C2 C3 123.9(18) . . . . ?
F1C C1 C2 C3 -34(2) . . . . ?
F3C C1 C2 C3 -156(2) . . . . ?
F3 C1 C2 C3 39.4(18) . . . . ?
F1 C1 C2 C3 160.4(14) . . . . ?
F1B C1 C2 C3 1.9(16) . . . . ?
F2 C1 C2 C3 -81.0(16) . . . . ?
F3B C1 C2 C3 -115.6(15) . . . . ?
F2C C1 C2 C3 85(2) . . . . ?
O1 C2 C3 C4 -2.1(16) . . . . ?
C1 C2 C3 C4 175.2(8) . . . . ?
Yb1 O2 C4 C3 1.8(16) . . . . ?
Yb1 O2 C4 C5 -177.9(6) . . . . ?
C2 C3 C4 O2 0.5(16) . . . . ?
C2 C3 C4 C5 -179.8(8) . . . . ?
O2 C4 C5 F4C -23(2) . . . . ?
C3 C4 C5 F4C 158(3) . . . . ?
O2 C4 C5 F5 152.3(19) . . . . ?
C3 C4 C5 F5 -27(2) . . . . ?
O2 C4 C5 F5B -57.0(15) . . . . ?
C3 C4 C5 F5B 123.3(16) . . . . ?
O2 C4 C5 F5C -145(2) . . . . ?
C3 C4 C5 F5C 35(2) . . . . ?
O2 C4 C5 F4 29.6(18) . . . . ?
C3 C4 C5 F4 -150.2(18) . . . . ?
O2 C4 C5 F6B 63.3(17) . . . . ?
C3 C4 C5 F6B -116.4(17) . . . . ?
O2 C4 C5 F4B -177.0(13) . . . . ?
C3 C4 C5 F4B 3.3(15) . . . . ?
O2 C4 C5 F6 -88.0(18) . . . . ?
C3 C4 C5 F6 92.3(18) . . . . ?
O2 C4 C5 F6C 97(2) . . . . ?
C3 C4 C5 F6C -83(2) . . . . ?
Yb1 O3 C7 C8 -9.6(16) . . . . ?
Yb1 O3 C7 C6 170.4(8) . . . . ?
F7 C6 C7 O3 54.6(18) . . . . ?
F9 C6 C7 O3 175.1(12) . . . . ?
F8 C6 C7 O3 -66.9(15) . . . . ?
F7 C6 C7 C8 -125.4(13) . . . . ?
F9 C6 C7 C8 -4.9(18) . . . . ?
F8 C6 C7 C8 113.1(12) . . . . ?
O3 C7 C8 C7 5.1(8) . . . 4_666 ?
C6 C7 C8 C7 -174.9(12) . . . 4_666 ?
P1 O5 C11 C16 -108.8(12) . . . . ?
P1 O5 C11 C12 74.4(13) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
O5 C11 C12 C13 176.7(13) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C12 C11 C16 C15 -3(2) . . . . ?
O5 C11 C16 C15 -179.5(14) . . . . ?
C14 C15 C16 C11 4(3) . . . . ?
P1 O6 C17 C18 158.3(14) . . . . ?
P1 O6 C17 C22 -21.8(19) . . . . ?
C22 C17 C18 C19 5(3) . . . . ?
O6 C17 C18 C19 -175(2) . . . . ?
C17 C18 C19 C20 0(4) . . . . ?
C18 C19 C20 C21 -4(4) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C20 C21 C22 C17 0(2) . . . . ?
C18 C17 C22 C21 -5(2) . . . . ?
O6 C17 C22 C21 175.4(12) . . . . ?
P1 O7 C31 C32 -161.2(9) . . . . ?
P1 O7 C31 C40 20.7(18) . . . . ?
O7 C31 C32 C33 -175.6(10) . . . . ?
C40 C31 C32 C33 2.5(18) . . . . ?
O7 C31 C32 C32 3.3(15) . . . 5_556 ?
C40 C31 C32 C32 -178.6(11) . . . 5_556 ?
C31 C32 C33 C38 -2.8(15) . . . . ?
C32 C32 C33 C38 178.4(9) 5_556 . . . ?
C31 C32 C33 C34 179.2(10) . . . . ?
C32 C32 C33 C34 0.3(14) 5_556 . . . ?
C32 C33 C34 C35 -168.9(13) . . . . ?
C38 C33 C34 C35 13.0(17) . . . . ?
C33 C34 C35 C36 -41(2) . . . . ?
C34 C35 C36 C37 59(2) . . . . ?
C35 C36 C37 C38 -46.7(19) . . . . ?
C32 C33 C38 C39 0.7(15) . . . . ?
C34 C33 C38 C39 178.7(10) . . . . ?
C32 C33 C38 C37 179.6(10) . . . . ?
C34 C33 C38 C37 -2.4(16) . . . . ?
C36 C37 C38 C39 -162.2(12) . . . . ?
C36 C37 C38 C33 18.9(17) . . . . ?
C33 C38 C39 C40 1.8(17) . . . . ?
C37 C38 C39 C40 -177.1(11) . . . . ?
C38 C39 C40 C31 -2.1(18) . . . . ?
C32 C31 C40 C39 0.0(19) . . . . ?
O7 C31 C40 C39 177.9(11) . . . . ?

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

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



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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR TL14                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_CAM2x60
_database_code_depnum_ccdc_archive 'CCDC 2238388'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes 
France
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 fevrier 2019                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C75 H39 F18 O14 P2 Yb'
_chemical_formula_sum            'C75 H39 F18 O14 P2 Yb'
_chemical_formula_weight         1741.04
_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                   16.0519(16)
_cell_length_b                   21.823(2)
_cell_length_c                   25.285(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8857.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.6626
_cell_measurement_theta_max      27.6087
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0218764
_diffrn_orient_matrix_UB_21      0.0568973
_diffrn_orient_matrix_UB_31      -0.0128513
_diffrn_orient_matrix_UB_12      0.0424788
_diffrn_orient_matrix_UB_22      -0.0169580
_diffrn_orient_matrix_UB_32      -0.0027689
_diffrn_orient_matrix_UB_13      -0.0052020
_diffrn_orient_matrix_UB_23      -0.0067240
_diffrn_orient_matrix_UB_33      -0.0386248


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

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3452
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.183
_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  0.809
_exptl_absorpt_correction_T_max  0.965

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        1                                        #
# Total number of frames     :      292                                        #
# Total length of scans  [*] :   146.00 (deg.)                                 #
# Rotation speed             :   360.00 sec./deg.                              #
# Total exposition time      :     14 h  36.0 min.                             #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi     180.0   0.50     34.0     292   0.27 270.94  40.51  23.00 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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     0.1290
_diffrn_reflns_av_r_equivalents  0.1198
_diffrn_reflns_number            46423
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.948
_reflns_number_total             18261
_reflns_number_gt                12626
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.841
_reflns_Friedel_fraction_full    0.874

_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)+(0.1929P)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         18261
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.3072
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.158
_refine_diff_density_min         -2.342
_refine_diff_density_rms         0.272
_refine_ls_abs_structure_details 
;
Flack x determined using 3866 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(8)

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.65322(4) 0.50604(3) 0.18651(3) 0.0240(2) Uani 1 1 d . . . . .
P1 P 0.7384(3) 0.5255(2) 0.3190(2) 0.0256(10) Uani 1 1 d . . . . .
P2 P 0.7648(3) 0.5278(2) 0.55472(19) 0.0229(9) Uani 1 1 d . . . . .
O1 O 0.6244(9) 0.6030(6) 0.1530(5) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.7740(8) 0.5607(6) 0.1917(6) 0.032(3) Uani 1 1 d . . . . .
O3 O 0.5371(7) 0.4929(6) 0.1338(5) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.5467(8) 0.5444(6) 0.2371(6) 0.033(3) Uani 1 1 d . . . . .
O5 O 0.5832(9) 0.4208(6) 0.2188(6) 0.035(3) Uani 1 1 d . . . . .
O6 O 0.7458(7) 0.4261(5) 0.1850(6) 0.025(3) Uani 1 1 d . . . . .
O7 O 0.6975(7) 0.4991(6) 0.2726(5) 0.029(3) Uani 1 1 d . . . . .
O8 O 0.7009(7) 0.5876(6) 0.3392(5) 0.027(3) Uani 1 1 d . . . . .
O9 O 0.8344(7) 0.5367(5) 0.3101(5) 0.026(3) Uani 1 1 d . . . . .
O10 O 0.7366(8) 0.4837(7) 0.3684(6) 0.038(4) Uani 1 1 d . . . . .
O11 O 0.7939(7) 0.4975(6) 0.6022(5) 0.028(3) Uani 1 1 d . . . . .
O12 O 0.8198(7) 0.5817(5) 0.5347(5) 0.025(3) Uani 1 1 d . . . . .
O13 O 0.6737(6) 0.5545(5) 0.5617(5) 0.023(3) Uani 1 1 d . . . . .
O14 O 0.7550(8) 0.4862(6) 0.5059(5) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.6193(13) 0.6939(9) 0.1043(7) 0.060(8) Uani 1 1 d D . . . .
C2 C 0.6697(16) 0.6427(9) 0.1341(9) 0.042(5) Uani 1 1 d . U . . .
C3 C 0.7548(14) 0.6466(9) 0.1375(10) 0.040(5) Uani 1 1 d . U . . .
H3 H 0.782255 0.678939 0.119399 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8008(12) 0.6067(8) 0.1653(9) 0.030(4) Uani 1 1 d . U . . .
C5 C 0.8956(19) 0.6123(13) 0.1687(12) 0.058(7) Uani 1 1 d . U . . .
C6 C 0.4046(14) 0.4821(10) 0.0958(8) 0.040(5) Uani 1 1 d . . . . .
C7 C 0.4621(9) 0.5031(8) 0.1423(7) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.4204(13) 0.5278(9) 0.1849(8) 0.038(4) Uani 1 1 d . . . . .
H8 H 0.361538 0.531981 0.185322 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4710(13) 0.5468(9) 0.2283(9) 0.038(5) Uani 1 1 d . . . . .
C10 C 0.4256(10) 0.5736(8) 0.2755(10) 0.061(8) Uani 1 1 d D . . . .
C11 C 0.5384(15) 0.3357(11) 0.2683(9) 0.042(5) Uani 1 1 d . U . . .
C12 C 0.6070(12) 0.3722(9) 0.2418(8) 0.031(4) Uani 1 1 d . U . . .
C13 C 0.6903(12) 0.3519(9) 0.2447(9) 0.034(4) Uani 1 1 d . U . . .
H13 H 0.704421 0.319170 0.267801 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7520(12) 0.3793(9) 0.2140(9) 0.033(4) Uani 1 1 d . U . . .
C15 C 0.8380(12) 0.3530(9) 0.2143(9) 0.038(5) Uani 1 1 d . U . . .
C16 C 0.7263(11) 0.6416(7) 0.3102(9) 0.028(4) Uani 1 1 d . . . . .
C17 C 0.6668(12) 0.6703(8) 0.2787(8) 0.031(4) Uani 1 1 d . . . . .
H17 H 0.612078 0.654107 0.275657 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6880(12) 0.7197(10) 0.2537(8) 0.032(4) Uani 1 1 d . . . . .
H18 H 0.647352 0.740426 0.233148 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7715(13) 0.7442(8) 0.2561(8) 0.031(4) Uani 1 1 d . . . . .
C20 C 0.7951(16) 0.7948(10) 0.2244(9) 0.045(6) Uani 1 1 d . . . . .
H20 H 0.754643 0.814887 0.203125 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8751(16) 0.8147(12) 0.2243(11) 0.054(7) Uani 1 1 d . . . . .
H21 H 0.891110 0.848453 0.202892 0.064 Uiso 1 1 calc R U . . .
C22 C 0.9344(15) 0.7845(12) 0.2563(10) 0.050(6) Uani 1 1 d . . . . .
H22 H 0.990420 0.798462 0.256540 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9127(14) 0.7366(10) 0.2863(10) 0.041(5) Uani 1 1 d . . . . .
H23 H 0.954499 0.716860 0.306726 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8304(13) 0.7142(9) 0.2889(8) 0.034(5) Uani 1 1 d . . . . .
C25 C 0.8059(11) 0.6636(8) 0.3185(9) 0.029(4) Uani 1 1 d . . . . .
C26 C 0.8632(11) 0.6310(8) 0.3550(7) 0.026(4) Uani 1 1 d . . . . .
C27 C 0.9022(11) 0.6597(10) 0.3988(8) 0.033(5) Uani 1 1 d . . . . .
C28 C 0.8866(14) 0.7236(10) 0.4124(10) 0.044(6) Uani 1 1 d . . . . .
H28 H 0.851873 0.748043 0.390470 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9214(15) 0.7476(12) 0.4558(10) 0.053(7) Uani 1 1 d . . . . .
H29 H 0.909106 0.788740 0.465230 0.063 Uiso 1 1 calc R U . . .
C30 C 0.9751(16) 0.7136(15) 0.4872(10) 0.056(7) Uani 1 1 d . . . . .
H30 H 0.998792 0.732182 0.517683 0.068 Uiso 1 1 calc R U . . .
C31 C 0.9947(14) 0.6550(12) 0.4759(9) 0.047(6) Uani 1 1 d . . . . .
H31 H 1.033406 0.633480 0.497402 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9576(12) 0.6258(11) 0.4322(8) 0.038(5) Uani 1 1 d . . . . .
C33 C 0.9698(15) 0.5639(10) 0.4225(10) 0.047(6) Uani 1 1 d . . . . .
H33 H 1.005654 0.540988 0.444975 0.056 Uiso 1 1 calc R U . . .
C34 C 0.9312(14) 0.5354(11) 0.3812(10) 0.045(6) Uani 1 1 d . . . . .
H34 H 0.940578 0.493200 0.374261 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8775(12) 0.5698(9) 0.3494(8) 0.033(5) Uani 1 1 d . . . . .
C36 C 0.6708(11) 0.4512(8) 0.3908(7) 0.024(4) Uani 1 1 d . U . . .
C37 C 0.5891(12) 0.4581(8) 0.3743(7) 0.027(4) Uani 1 1 d . U . . .
H37 H 0.576512 0.485407 0.346166 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5278(14) 0.4265(9) 0.3976(8) 0.034(4) Uani 1 1 d . U . . .
H38 H 0.471852 0.432326 0.386447 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5451(15) 0.3854(9) 0.4381(9) 0.037(5) Uani 1 1 d . U . . .
C40 C 0.4822(15) 0.3488(13) 0.4636(12) 0.062(8) Uani 1 1 d . . . . .
H40 H 0.426149 0.352059 0.451904 0.074 Uiso 1 1 calc R U . . .
C41 C 0.4999(19) 0.3106(13) 0.5032(12) 0.064(8) Uani 1 1 d . . . . .
H41 H 0.456774 0.288047 0.520052 0.077 Uiso 1 1 calc R U . . .
C42 C 0.583(2) 0.3040(13) 0.5199(11) 0.068(9) Uani 1 1 d . . . . .
H42 H 0.594854 0.276646 0.548122 0.082 Uiso 1 1 calc R U . . .
C43 C 0.648(2) 0.3354(10) 0.4969(10) 0.053(7) Uani 1 1 d . . . . .
H43 H 0.703564 0.328907 0.508253 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6298(13) 0.3777(9) 0.4558(8) 0.032(4) Uani 1 1 d . U . . .
C45 C 0.6937(11) 0.4114(7) 0.4302(7) 0.022(3) Uani 1 1 d . U . . .
C46 C 0.7832(12) 0.4076(8) 0.4469(7) 0.025(4) Uani 1 1 d . . . . .
C47 C 0.8387(16) 0.3647(8) 0.4215(8) 0.039(5) Uani 1 1 d . . . . .
C48 C 0.8113(17) 0.3248(10) 0.3821(10) 0.046(6) Uani 1 1 d . . . . .
H48 H 0.754880 0.326215 0.370940 0.055 Uiso 1 1 calc R U . . .
C49 C 0.864(2) 0.2842(11) 0.3597(11) 0.063(8) Uani 1 1 d . . . . .
H49 H 0.844098 0.254887 0.334895 0.075 Uiso 1 1 calc R U . . .
C50 C 0.954(2) 0.2865(11) 0.3749(12) 0.068(9) Uani 1 1 d . . . . .
H50 H 0.992905 0.259819 0.358163 0.082 Uiso 1 1 calc R U . . .
C51 C 0.9809(19) 0.3261(12) 0.4120(11) 0.064(9) Uani 1 1 d . . . . .
H51 H 1.038330 0.327215 0.421065 0.076 Uiso 1 1 calc R U . . .
C52 C 0.9248(14) 0.3660(10) 0.4378(10) 0.038(5) Uani 1 1 d . . . . .
C53 C 0.9492(13) 0.4031(9) 0.4777(8) 0.034(5) Uani 1 1 d . . . . .
H53 H 1.005154 0.400669 0.489839 0.041 Uiso 1 1 calc R U . . .
C54 C 0.8973(13) 0.4433(9) 0.5010(8) 0.030(4) Uani 1 1 d . . . . .
H54 H 0.916924 0.470464 0.527540 0.036 Uiso 1 1 calc R U . . .
C55 C 0.8119(11) 0.4443(8) 0.4849(8) 0.025(4) Uani 1 1 d . . . . .
C56 C 0.8127(12) 0.6380(8) 0.5625(8) 0.030(4) Uani 1 1 d . . . . .
C57 C 0.8791(12) 0.6541(10) 0.5955(9) 0.033(5) Uani 1 1 d . . . . .
H57 H 0.926494 0.628195 0.598506 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8747(13) 0.7079(8) 0.6234(8) 0.033(5) Uani 1 1 d . . . . .
H58 H 0.920474 0.720859 0.644378 0.039 Uiso 1 1 calc R U . . .
C59 C 0.8026(13) 0.7433(10) 0.6209(9) 0.034(5) Uani 1 1 d . . . . .
C60 C 0.7926(14) 0.7961(10) 0.6529(10) 0.045(6) Uani 1 1 d . . . . .
H60 H 0.837556 0.809315 0.674461 0.054 Uiso 1 1 calc R U . . .
C61 C 0.7187(17) 0.8290(11) 0.6533(12) 0.058(7) Uani 1 1 d . . . . .
H61 H 0.713293 0.863860 0.675603 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6533(18) 0.8114(9) 0.6217(9) 0.048(6) Uani 1 1 d . . . . .
H62 H 0.602800 0.834031 0.622309 0.058 Uiso 1 1 calc R U . . .
C63 C 0.6604(14) 0.7613(9) 0.5892(8) 0.038(5) Uani 1 1 d . . . . .
H63 H 0.614592 0.749797 0.567564 0.046 Uiso 1 1 calc R U . . .
C64 C 0.7354(12) 0.7261(9) 0.5873(8) 0.028(4) Uani 1 1 d . . . . .
C65 C 0.7422(11) 0.6728(8) 0.5555(7) 0.024(4) Uani 1 1 d . . . . .
C66 C 0.6767(11) 0.6515(9) 0.5176(8) 0.028(4) Uani 1 1 d . U . . .
C67 C 0.6538(13) 0.6880(8) 0.4741(8) 0.030(4) Uani 1 1 d . U . . .
C68 C 0.6875(12) 0.7466(10) 0.4640(9) 0.038(4) Uani 1 1 d . U . . .
H68 H 0.728675 0.762385 0.487272 0.045 Uiso 1 1 calc R U . . .
C69 C 0.6630(14) 0.7813(10) 0.4218(8) 0.041(5) Uani 1 1 d . U . . .
H69 H 0.687092 0.820461 0.415987 0.050 Uiso 1 1 calc R U . . .
C70 C 0.6002(15) 0.7582(12) 0.3861(9) 0.047(5) Uani 1 1 d . U . . .
H70 H 0.583211 0.781976 0.356584 0.056 Uiso 1 1 calc R U . . .
C71 C 0.5648(14) 0.7012(10) 0.3951(8) 0.039(5) Uani 1 1 d . U . . .
H71 H 0.522674 0.685797 0.372302 0.047 Uiso 1 1 calc R U . . .
C72 C 0.5919(13) 0.6672(9) 0.4379(9) 0.036(4) Uani 1 1 d . U . . .
C73 C 0.5557(12) 0.6068(10) 0.4485(10) 0.037(5) Uani 1 1 d . U . . .
H73 H 0.510471 0.592968 0.427396 0.045 Uiso 1 1 calc R U . . .
C74 C 0.5848(12) 0.5705(10) 0.4872(8) 0.033(4) Uani 1 1 d . U . . .
H74 H 0.564287 0.529926 0.491354 0.039 Uiso 1 1 calc R U . . .
C75 C 0.6451(12) 0.5930(8) 0.5210(7) 0.027(4) Uani 1 1 d . U . . .
F1 F 0.5433(15) 0.6760(11) 0.0921(12) 0.087(8) Uani 0.674(19) 1 d D . P A 1
F2 F 0.6547(16) 0.7088(12) 0.0593(9) 0.081(8) Uani 0.674(19) 1 d D . P A 1
F3 F 0.612(2) 0.7438(10) 0.1319(11) 0.105(11) Uani 0.674(19) 1 d D U P A 1
F1B F 0.671(3) 0.7404(17) 0.099(2) 0.087(8) Uani 0.326(19) 1 d D . P A 2
F2B F 0.561(3) 0.712(3) 0.1372(15) 0.081(8) Uani 0.326(19) 1 d D . P A 2
F3B F 0.584(3) 0.686(2) 0.0585(14) 0.105(11) Uani 0.326(19) 1 d D U P A 2
F4 F 0.9218(10) 0.6678(8) 0.1517(9) 0.090(6) Uani 1 1 d . U . . .
F5 F 0.9316(11) 0.5696(9) 0.1380(9) 0.089(6) Uani 1 1 d . . . . .
F6 F 0.9242(8) 0.6036(7) 0.2164(7) 0.058(4) Uani 1 1 d . . . . .
F7 F 0.4291(10) 0.5063(12) 0.0516(6) 0.102(7) Uani 1 1 d . . . . .
F8 F 0.4134(12) 0.4235(9) 0.0883(9) 0.106(8) Uani 1 1 d . . . . .
F9 F 0.3274(7) 0.4963(10) 0.1017(6) 0.079(6) Uani 1 1 d . . . . .
F10 F 0.3417(9) 0.5719(15) 0.2732(15) 0.059(7) Uani 0.57(3) 1 d D . P B 1
F11 F 0.445(2) 0.6344(10) 0.2764(14) 0.080(9) Uani 0.57(3) 1 d D U P B 1
F12 F 0.446(2) 0.5532(16) 0.3243(9) 0.084(8) Uani 0.57(3) 1 d D U P B 1
F10B F 0.3457(12) 0.590(2) 0.267(2) 0.059(7) Uani 0.43(3) 1 d D . P B 2
F11B F 0.460(3) 0.6191(16) 0.3041(17) 0.080(9) Uani 0.43(3) 1 d D U P B 2
F12B F 0.421(3) 0.5251(14) 0.3092(14) 0.084(8) Uani 0.43(3) 1 d D U P B 2
F13 F 0.5128(13) 0.2918(10) 0.2375(8) 0.116(9) Uani 1 1 d . . . . .
F14 F 0.4741(10) 0.3685(8) 0.2819(7) 0.069(5) Uani 1 1 d . . . . .
F15 F 0.5670(11) 0.3102(8) 0.3128(8) 0.081(5) Uani 1 1 d . . . . .
F16 F 0.8392(9) 0.2930(5) 0.2282(7) 0.063(4) Uani 1 1 d . . . . .
F17 F 0.8785(8) 0.3592(6) 0.1688(6) 0.056(4) Uani 1 1 d . . . . .
F18 F 0.8836(8) 0.3828(7) 0.2509(7) 0.059(4) 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 O2 2.280(11) . ?
Yb1 O6 2.291(11) . ?
Yb1 O4 2.293(12) . ?
Yb1 O7 2.295(11) . ?
Yb1 O11 2.295(12) 2_664 ?
Yb1 O3 2.309(12) . ?
Yb1 O5 2.322(14) . ?
Yb1 O1 2.326(13) . ?
P1 O7 1.462(12) . ?
P1 O10 1.546(13) . ?
P1 O8 1.569(14) . ?
P1 O9 1.576(12) . ?
P2 O11 1.448(13) . ?
P2 O14 1.539(13) . ?
P2 O12 1.556(13) . ?
P2 O13 1.584(11) . ?
O1 C2 1.23(3) . ?
O2 C4 1.28(2) . ?
O3 C7 1.244(19) . ?
O4 C9 1.24(2) . ?
O5 C12 1.27(2) . ?
O6 C14 1.26(2) . ?
O8 C16 1.45(2) . ?
O9 C35 1.41(2) . ?
O10 C36 1.39(2) . ?
O12 C56 1.42(2) . ?
O13 C75 1.41(2) . ?
O14 C55 1.40(2) . ?
C1 F3 1.301(16) . ?
C1 F3B 1.303(18) . ?
C1 F2 1.311(16) . ?
C1 F2B 1.313(18) . ?
C1 F1B 1.313(18) . ?
C1 F1 1.317(17) . ?
C1 C2 1.57(3) . ?
C2 C3 1.37(3) . ?
C3 C4 1.34(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.53(3) . ?
C5 F6 1.30(3) . ?
C5 F5 1.34(3) . ?
C5 F4 1.35(3) . ?
C6 F9 1.29(3) . ?
C6 F7 1.30(3) . ?
C6 F8 1.30(3) . ?
C6 C7 1.56(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.43(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.51(3) . ?
C10 F11B 1.345(17) . ?
C10 F10 1.349(16) . ?
C10 F10B 1.351(17) . ?
C10 F12 1.351(16) . ?
C10 F12B 1.361(17) . ?
C10 F11 1.362(16) . ?
C11 F13 1.30(3) . ?
C11 F14 1.30(3) . ?
C11 F15 1.34(3) . ?
C11 C12 1.51(3) . ?
C12 C13 1.41(3) . ?
C13 C14 1.39(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.49(3) . ?
C15 F17 1.33(3) . ?
C15 F18 1.35(3) . ?
C15 F16 1.36(2) . ?
C16 C25 1.38(2) . ?
C16 C17 1.39(3) . ?
C17 C18 1.29(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.44(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.41(3) . ?
C19 C24 1.42(3) . ?
C20 C21 1.36(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.41(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.34(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.41(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(3) . ?
C25 C26 1.48(3) . ?
C26 C35 1.36(3) . ?
C26 C27 1.42(3) . ?
C27 C32 1.43(3) . ?
C27 C28 1.46(3) . ?
C28 C29 1.34(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.39(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.35(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.41(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(3) . ?
C33 C34 1.36(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(3) . ?
C34 H34 0.9500 . ?
C36 C45 1.37(2) . ?
C36 C37 1.38(3) . ?
C37 C38 1.34(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.39(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.44(3) . ?
C39 C44 1.44(3) . ?
C40 C41 1.33(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.41(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.37(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.42(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.42(3) . ?
C45 C46 1.50(3) . ?
C46 C55 1.33(3) . ?
C46 C47 1.44(3) . ?
C47 C48 1.39(3) . ?
C47 C52 1.44(3) . ?
C48 C49 1.35(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.50(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.35(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.41(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.35(3) . ?
C53 C54 1.35(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.43(3) . ?
C54 H54 0.9500 . ?
C56 C65 1.37(3) . ?
C56 C57 1.40(3) . ?
C57 C58 1.37(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.39(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.42(3) . ?
C59 C64 1.42(3) . ?
C60 C61 1.39(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.37(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.43(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.42(3) . ?
C65 C66 1.50(3) . ?
C66 C75 1.38(3) . ?
C66 C67 1.41(3) . ?
C67 C68 1.41(3) . ?
C67 C72 1.43(3) . ?
C68 C69 1.37(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.44(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.39(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.38(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.46(3) . ?
C73 C74 1.35(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.38(3) . ?
C74 H74 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 Yb1 O6 81.2(4) . . ?
O2 Yb1 O4 114.3(5) . . ?
O6 Yb1 O4 140.4(5) . . ?
O2 Yb1 O7 73.6(5) . . ?
O6 Yb1 O7 76.4(5) . . ?
O4 Yb1 O7 74.1(5) . . ?
O2 Yb1 O11 75.9(5) . 2_664 ?
O6 Yb1 O11 73.7(5) . 2_664 ?
O4 Yb1 O11 143.7(5) . 2_664 ?
O7 Yb1 O11 139.8(4) . 2_664 ?
O2 Yb1 O3 141.7(5) . . ?
O6 Yb1 O3 114.8(5) . . ?
O4 Yb1 O3 76.4(5) . . ?
O7 Yb1 O3 142.1(4) . . ?
O11 Yb1 O3 76.0(4) 2_664 . ?
O2 Yb1 O5 144.2(5) . . ?
O6 Yb1 O5 73.2(5) . . ?
O4 Yb1 O5 74.7(5) . . ?
O7 Yb1 O5 76.3(5) . . ?
O11 Yb1 O5 118.6(5) 2_664 . ?
O3 Yb1 O5 73.3(5) . . ?
O2 Yb1 O1 73.4(5) . . ?
O6 Yb1 O1 144.6(5) . . ?
O4 Yb1 O1 73.9(5) . . ?
O7 Yb1 O1 117.9(5) . . ?
O11 Yb1 O1 76.4(5) 2_664 . ?
O3 Yb1 O1 75.1(5) . . ?
O5 Yb1 O1 139.5(5) . . ?
O7 P1 O10 114.0(8) . . ?
O7 P1 O8 115.4(8) . . ?
O10 P1 O8 103.8(8) . . ?
O7 P1 O9 112.7(7) . . ?
O10 P1 O9 103.1(7) . . ?
O8 P1 O9 106.6(7) . . ?
O11 P2 O14 115.4(8) . . ?
O11 P2 O12 115.6(8) . . ?
O14 P2 O12 104.0(8) . . ?
O11 P2 O13 111.9(7) . . ?
O14 P2 O13 102.3(7) . . ?
O12 P2 O13 106.4(7) . . ?
C2 O1 Yb1 131.8(14) . . ?
C4 O2 Yb1 131.8(13) . . ?
C7 O3 Yb1 131.3(11) . . ?
C9 O4 Yb1 130.4(13) . . ?
C12 O5 Yb1 133.2(13) . . ?
C14 O6 Yb1 131.2(13) . . ?
P1 O7 Yb1 150.9(9) . . ?
C16 O8 P1 115.6(11) . . ?
C35 O9 P1 117.3(12) . . ?
C36 O10 P1 130.1(12) . . ?
P2 O11 Yb1 154.8(9) . 2_665 ?
C56 O12 P2 116.6(12) . . ?
C75 O13 P2 116.0(12) . . ?
C55 O14 P2 128.7(12) . . ?
F3 C1 F2 107.4(14) . . ?
F3B C1 F2B 107.0(16) . . ?
F3B C1 F1B 106.9(16) . . ?
F2B C1 F1B 105.9(16) . . ?
F3 C1 F1 106.5(14) . . ?
F2 C1 F1 105.8(14) . . ?
F3 C1 C2 113(2) . . ?
F3B C1 C2 124(2) . . ?
F2 C1 C2 111.7(18) . . ?
F2B C1 C2 106(3) . . ?
F1B C1 C2 106(3) . . ?
F1 C1 C2 112.2(18) . . ?
O1 C2 C3 128(2) . . ?
O1 C2 C1 113(2) . . ?
C3 C2 C1 119.9(19) . . ?
C4 C3 C2 123(2) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
O2 C4 C3 126.6(19) . . ?
O2 C4 C5 112(2) . . ?
C3 C4 C5 122(2) . . ?
F6 C5 F5 106(3) . . ?
F6 C5 F4 108(2) . . ?
F5 C5 F4 108(2) . . ?
F6 C5 C4 113(2) . . ?
F5 C5 C4 110(2) . . ?
F4 C5 C4 111(2) . . ?
F9 C6 F7 107(2) . . ?
F9 C6 F8 111(2) . . ?
F7 C6 F8 104(2) . . ?
F9 C6 C7 114.2(17) . . ?
F7 C6 C7 110.5(17) . . ?
F8 C6 C7 109.5(18) . . ?
O3 C7 C8 132.5(17) . . ?
O3 C7 C6 112.9(15) . . ?
C8 C7 C6 114.6(16) . . ?
C7 C8 C9 116.1(18) . . ?
C7 C8 H8 122.0 . . ?
C9 C8 H8 122.0 . . ?
O4 C9 C8 133.2(19) . . ?
O4 C9 C10 110.3(18) . . ?
C8 C9 C10 116.4(17) . . ?
F11B C10 F10B 105.7(16) . . ?
F10 C10 F12 105.4(15) . . ?
F11B C10 F12B 105.1(16) . . ?
F10B C10 F12B 104.6(16) . . ?
F10 C10 F11 105.0(15) . . ?
F12 C10 F11 104.5(15) . . ?
F11B C10 C9 121(2) . . ?
F10 C10 C9 116(2) . . ?
F10B C10 C9 116(3) . . ?
F12 C10 C9 118.6(19) . . ?
F12B C10 C9 103(2) . . ?
F11 C10 C9 106(2) . . ?
F13 C11 F14 108(2) . . ?
F13 C11 F15 108(2) . . ?
F14 C11 F15 106(2) . . ?
F13 C11 C12 111(2) . . ?
F14 C11 C12 113.9(19) . . ?
F15 C11 C12 110.0(18) . . ?
O5 C12 C13 124.9(18) . . ?
O5 C12 C11 115.0(19) . . ?
C13 C12 C11 120.1(17) . . ?
C14 C13 C12 120.7(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O6 C14 C13 128.0(18) . . ?
O6 C14 C15 112.8(18) . . ?
C13 C14 C15 119.2(18) . . ?
F17 C15 F18 106.2(17) . . ?
F17 C15 F16 108.4(18) . . ?
F18 C15 F16 106.3(17) . . ?
F17 C15 C14 114.1(18) . . ?
F18 C15 C14 108.6(18) . . ?
F16 C15 C14 112.7(17) . . ?
C25 C16 C17 124.4(18) . . ?
C25 C16 O8 117.8(18) . . ?
C17 C16 O8 117.6(15) . . ?
C18 C17 C16 118.2(18) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 122.2(19) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C24 121(2) . . ?
C20 C19 C18 121(2) . . ?
C24 C19 C18 118.1(18) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 123(2) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 124(2) . . ?
C25 C24 C19 119.5(18) . . ?
C23 C24 C19 115.9(19) . . ?
C16 C25 C24 117.2(19) . . ?
C16 C25 C26 120.0(17) . . ?
C24 C25 C26 122.7(17) . . ?
C35 C26 C27 116.1(18) . . ?
C35 C26 C25 120.7(17) . . ?
C27 C26 C25 123.1(17) . . ?
C26 C27 C32 120(2) . . ?
C26 C27 C28 122(2) . . ?
C32 C27 C28 118(2) . . ?
C29 C28 C27 120(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 122(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 120(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 121(2) . . ?
C33 C32 C27 119(2) . . ?
C31 C32 C27 119(2) . . ?
C34 C33 C32 121(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118(2) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C26 C35 C34 125(2) . . ?
C26 C35 O9 119.5(17) . . ?
C34 C35 O9 115.7(18) . . ?
C45 C36 C37 122.8(17) . . ?
C45 C36 O10 114.5(16) . . ?
C37 C36 O10 122.7(15) . . ?
C38 C37 C36 120.5(17) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 121(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 123(2) . . ?
C38 C39 C44 119.5(19) . . ?
C40 C39 C44 117(2) . . ?
C41 C40 C39 122(2) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 119(3) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 123(3) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C44 119(3) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 121(2) . . ?
C45 C44 C39 118.7(18) . . ?
C43 C44 C39 120(2) . . ?
C36 C45 C44 117.7(17) . . ?
C36 C45 C46 119.8(16) . . ?
C44 C45 C46 122.4(17) . . ?
C55 C46 C47 119.8(19) . . ?
C55 C46 C45 120.1(16) . . ?
C47 C46 C45 120.1(18) . . ?
C48 C47 C52 121(2) . . ?
C48 C47 C46 122(2) . . ?
C52 C47 C46 116.8(19) . . ?
C49 C48 C47 121(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 118(3) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 120(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 121(3) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 122(2) . . ?
C53 C52 C47 120.3(19) . . ?
C51 C52 C47 118(2) . . ?
C54 C53 C52 122(2) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 118.7(18) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C46 C55 O14 116.2(16) . . ?
C46 C55 C54 121.8(17) . . ?
O14 C55 C54 121.8(17) . . ?
C65 C56 C57 124.5(18) . . ?
C65 C56 O12 118.7(16) . . ?
C57 C56 O12 116.8(16) . . ?
C58 C57 C56 118.8(19) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C59 119.7(19) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 121.3(19) . . ?
C58 C59 C64 121(2) . . ?
C60 C59 C64 118(2) . . ?
C61 C60 C59 122(2) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C62 C61 C60 120(2) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 121(2) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 121(2) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C65 C64 C59 119.8(18) . . ?
C65 C64 C63 121.6(17) . . ?
C59 C64 C63 118.5(19) . . ?
C56 C65 C64 116.3(17) . . ?
C56 C65 C66 119.3(17) . . ?
C64 C65 C66 124.3(16) . . ?
C75 C66 C67 118.5(18) . . ?
C75 C66 C65 120.5(18) . . ?
C67 C66 C65 120.6(16) . . ?
C66 C67 C68 123.6(18) . . ?
C66 C67 C72 120.3(18) . . ?
C68 C67 C72 116.1(17) . . ?
C69 C68 C67 122(2) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C68 C69 C70 120(2) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 120(2) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 119(2) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C67 123(2) . . ?
C71 C72 C73 120(2) . . ?
C67 C72 C73 116.4(18) . . ?
C74 C73 C72 121.8(19) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C75 119(2) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C66 C75 C74 123.4(19) . . ?
C66 C75 O13 118.7(17) . . ?
C74 C75 O13 117.9(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
O10 P1 O7 Yb1 176.6(14) . . . . ?
O8 P1 O7 Yb1 56.5(18) . . . . ?
O9 P1 O7 Yb1 -66.3(17) . . . . ?
O7 P1 O8 C16 -79.8(14) . . . . ?
O10 P1 O8 C16 154.7(12) . . . . ?
O9 P1 O8 C16 46.2(14) . . . . ?
O7 P1 O9 C35 171.4(13) . . . . ?
O10 P1 O9 C35 -65.3(14) . . . . ?
O8 P1 O9 C35 43.7(14) . . . . ?
O7 P1 O10 C36 -47(2) . . . . ?
O8 P1 O10 C36 79.4(18) . . . . ?
O9 P1 O10 C36 -169.5(17) . . . . ?
O14 P2 O11 Yb1 166.5(15) . . . 2_665 ?
O12 P2 O11 Yb1 45(2) . . . 2_665 ?
O13 P2 O11 Yb1 -77.1(18) . . . 2_665 ?
O11 P2 O12 C56 -76.9(14) . . . . ?
O14 P2 O12 C56 155.6(12) . . . . ?
O13 P2 O12 C56 48.0(14) . . . . ?
O11 P2 O13 C75 170.2(12) . . . . ?
O14 P2 O13 C75 -65.7(13) . . . . ?
O12 P2 O13 C75 43.1(13) . . . . ?
O11 P2 O14 C55 -49.1(18) . . . . ?
O12 P2 O14 C55 78.5(16) . . . . ?
O13 P2 O14 C55 -170.9(15) . . . . ?
Yb1 O1 C2 C3 -15(4) . . . . ?
Yb1 O1 C2 C1 166.0(11) . . . . ?
F3 C1 C2 O1 102(2) . . . . ?
F3B C1 C2 O1 -73(4) . . . . ?
F2 C1 C2 O1 -137(2) . . . . ?
F2B C1 C2 O1 51(3) . . . . ?
F1B C1 C2 O1 163(3) . . . . ?
F1 C1 C2 O1 -18(3) . . . . ?
F3 C1 C2 C3 -77(3) . . . . ?
F3B C1 C2 C3 108(4) . . . . ?
F2 C1 C2 C3 44(3) . . . . ?
F2B C1 C2 C3 -128(3) . . . . ?
F1B C1 C2 C3 -15(4) . . . . ?
F1 C1 C2 C3 163(2) . . . . ?
O1 C2 C3 C4 -3(4) . . . . ?
C1 C2 C3 C4 175(2) . . . . ?
Yb1 O2 C4 C3 21(3) . . . . ?
Yb1 O2 C4 C5 -158.7(16) . . . . ?
C2 C3 C4 O2 0(4) . . . . ?
C2 C3 C4 C5 -180(2) . . . . ?
O2 C4 C5 F6 -43(3) . . . . ?
C3 C4 C5 F6 136(2) . . . . ?
O2 C4 C5 F5 75(3) . . . . ?
C3 C4 C5 F5 -105(3) . . . . ?
O2 C4 C5 F4 -166(2) . . . . ?
C3 C4 C5 F4 14(3) . . . . ?
Yb1 O3 C7 C8 3(3) . . . . ?
Yb1 O3 C7 C6 -175.6(12) . . . . ?
F9 C6 C7 O3 -174.9(19) . . . . ?
F7 C6 C7 O3 -54(3) . . . . ?
F8 C6 C7 O3 60(2) . . . . ?
F9 C6 C7 C8 6(3) . . . . ?
F7 C6 C7 C8 127(2) . . . . ?
F8 C6 C7 C8 -119(2) . . . . ?
O3 C7 C8 C9 1(3) . . . . ?
C6 C7 C8 C9 179.3(18) . . . . ?
Yb1 O4 C9 C8 0(4) . . . . ?
Yb1 O4 C9 C10 177.0(11) . . . . ?
C7 C8 C9 O4 -2(4) . . . . ?
C7 C8 C9 C10 -179.6(17) . . . . ?
O4 C9 C10 F11B 37(3) . . . . ?
C8 C9 C10 F11B -145(3) . . . . ?
O4 C9 C10 F10 -172(2) . . . . ?
C8 C9 C10 F10 5(3) . . . . ?
O4 C9 C10 F10B 167(2) . . . . ?
C8 C9 C10 F10B -15(3) . . . . ?
O4 C9 C10 F12 -46(3) . . . . ?
C8 C9 C10 F12 132(2) . . . . ?
O4 C9 C10 F12B -80(2) . . . . ?
C8 C9 C10 F12B 98(3) . . . . ?
O4 C9 C10 F11 71(2) . . . . ?
C8 C9 C10 F11 -111(2) . . . . ?
Yb1 O5 C12 C13 -13(3) . . . . ?
Yb1 O5 C12 C11 165.4(14) . . . . ?
F13 C11 C12 O5 97(3) . . . . ?
F14 C11 C12 O5 -25(3) . . . . ?
F15 C11 C12 O5 -144(2) . . . . ?
F13 C11 C12 C13 -85(3) . . . . ?
F14 C11 C12 C13 153(2) . . . . ?
F15 C11 C12 C13 34(3) . . . . ?
O5 C12 C13 C14 -11(3) . . . . ?
C11 C12 C13 C14 170(2) . . . . ?
Yb1 O6 C14 C13 23(3) . . . . ?
Yb1 O6 C14 C15 -156.5(13) . . . . ?
C12 C13 C14 O6 7(4) . . . . ?
C12 C13 C14 C15 -174(2) . . . . ?
O6 C14 C15 F17 -33(3) . . . . ?
C13 C14 C15 F17 148(2) . . . . ?
O6 C14 C15 F18 85(2) . . . . ?
C13 C14 C15 F18 -94(2) . . . . ?
O6 C14 C15 F16 -157.3(19) . . . . ?
C13 C14 C15 F16 24(3) . . . . ?
P1 O8 C16 C25 -75.0(19) . . . . ?
P1 O8 C16 C17 109.5(16) . . . . ?
C25 C16 C17 C18 3(3) . . . . ?
O8 C16 C17 C18 178.1(17) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C18 C19 C20 174(2) . . . . ?
C17 C18 C19 C24 -3(3) . . . . ?
C24 C19 C20 C21 1(3) . . . . ?
C18 C19 C20 C21 -175(2) . . . . ?
C19 C20 C21 C22 0(4) . . . . ?
C20 C21 C22 C23 0(4) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C22 C23 C24 C25 178(2) . . . . ?
C22 C23 C24 C19 2(3) . . . . ?
C20 C19 C24 C25 -178(2) . . . . ?
C18 C19 C24 C25 -1(3) . . . . ?
C20 C19 C24 C23 -2(3) . . . . ?
C18 C19 C24 C23 174.6(18) . . . . ?
C17 C16 C25 C24 -7(3) . . . . ?
O8 C16 C25 C24 177.7(17) . . . . ?
C17 C16 C25 C26 177.0(19) . . . . ?
O8 C16 C25 C26 2(3) . . . . ?
C23 C24 C25 C16 -169.7(19) . . . . ?
C19 C24 C25 C16 6(3) . . . . ?
C23 C24 C25 C26 6(3) . . . . ?
C19 C24 C25 C26 -178.1(18) . . . . ?
C16 C25 C26 C35 52(3) . . . . ?
C24 C25 C26 C35 -123(2) . . . . ?
C16 C25 C26 C27 -124(2) . . . . ?
C24 C25 C26 C27 60(3) . . . . ?
C35 C26 C27 C32 4(3) . . . . ?
C25 C26 C27 C32 -179.3(18) . . . . ?
C35 C26 C27 C28 -174.5(18) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 176(2) . . . . ?
C32 C27 C28 C29 -2(3) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C28 C29 C30 C31 0(4) . . . . ?
C29 C30 C31 C32 -3(4) . . . . ?
C30 C31 C32 C33 -173(2) . . . . ?
C30 C31 C32 C27 3(3) . . . . ?
C26 C27 C32 C33 -3(3) . . . . ?
C28 C27 C32 C33 175.9(19) . . . . ?
C26 C27 C32 C31 -179.1(18) . . . . ?
C28 C27 C32 C31 0(3) . . . . ?
C31 C32 C33 C34 178(2) . . . . ?
C27 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C35 -1(4) . . . . ?
C27 C26 C35 C34 -4(3) . . . . ?
C25 C26 C35 C34 179(2) . . . . ?
C27 C26 C35 O9 173.7(16) . . . . ?
C25 C26 C35 O9 -3(3) . . . . ?
C33 C34 C35 C26 3(4) . . . . ?
C33 C34 C35 O9 -175(2) . . . . ?
P1 O9 C35 C26 -71(2) . . . . ?
P1 O9 C35 C34 107.3(19) . . . . ?
P1 O10 C36 C45 170.9(14) . . . . ?
P1 O10 C36 C37 -9(3) . . . . ?
C45 C36 C37 C38 2(3) . . . . ?
O10 C36 C37 C38 -178.9(18) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C37 C38 C39 C40 -178(2) . . . . ?
C37 C38 C39 C44 1(3) . . . . ?
C38 C39 C40 C41 -178(3) . . . . ?
C44 C39 C40 C41 2(4) . . . . ?
C39 C40 C41 C42 -2(5) . . . . ?
C40 C41 C42 C43 0(5) . . . . ?
C41 C42 C43 C44 2(5) . . . . ?
C42 C43 C44 C45 -180(2) . . . . ?
C42 C43 C44 C39 -2(4) . . . . ?
C38 C39 C44 C45 -2(3) . . . . ?
C40 C39 C44 C45 178(2) . . . . ?
C38 C39 C44 C43 -180(2) . . . . ?
C40 C39 C44 C43 0(3) . . . . ?
C37 C36 C45 C44 -2(3) . . . . ?
O10 C36 C45 C44 178.6(16) . . . . ?
C37 C36 C45 C46 -178.5(17) . . . . ?
O10 C36 C45 C46 2(2) . . . . ?
C43 C44 C45 C36 179.7(19) . . . . ?
C39 C44 C45 C36 2(3) . . . . ?
C43 C44 C45 C46 -4(3) . . . . ?
C39 C44 C45 C46 178.3(18) . . . . ?
C36 C45 C46 C55 89(2) . . . . ?
C44 C45 C46 C55 -87(2) . . . . ?
C36 C45 C46 C47 -90(2) . . . . ?
C44 C45 C46 C47 93(2) . . . . ?
C55 C46 C47 C48 179(2) . . . . ?
C45 C46 C47 C48 -2(3) . . . . ?
C55 C46 C47 C52 -3(3) . . . . ?
C45 C46 C47 C52 176.8(18) . . . . ?
C52 C47 C48 C49 3(4) . . . . ?
C46 C47 C48 C49 -179(2) . . . . ?
C47 C48 C49 C50 -5(4) . . . . ?
C48 C49 C50 C51 3(4) . . . . ?
C49 C50 C51 C52 0(4) . . . . ?
C50 C51 C52 C53 175(2) . . . . ?
C50 C51 C52 C47 -2(4) . . . . ?
C48 C47 C52 C53 -177(2) . . . . ?
C46 C47 C52 C53 5(3) . . . . ?
C48 C47 C52 C51 1(3) . . . . ?
C46 C47 C52 C51 -177.6(19) . . . . ?
C51 C52 C53 C54 177(2) . . . . ?
C47 C52 C53 C54 -5(3) . . . . ?
C52 C53 C54 C55 4(3) . . . . ?
C47 C46 C55 O14 177.4(17) . . . . ?
C45 C46 C55 O14 -2(3) . . . . ?
C47 C46 C55 C54 1(3) . . . . ?
C45 C46 C55 C54 -178.3(18) . . . . ?
P2 O14 C55 C46 170.5(15) . . . . ?
P2 O14 C55 C54 -13(3) . . . . ?
C53 C54 C55 C46 -2(3) . . . . ?
C53 C54 C55 O14 -177.7(18) . . . . ?
P2 O12 C56 C65 -73(2) . . . . ?
P2 O12 C56 C57 106.4(18) . . . . ?
C65 C56 C57 C58 0(3) . . . . ?
O12 C56 C57 C58 -179.5(17) . . . . ?
C56 C57 C58 C59 4(3) . . . . ?
C57 C58 C59 C60 174(2) . . . . ?
C57 C58 C59 C64 -4(3) . . . . ?
C58 C59 C60 C61 -175(2) . . . . ?
C64 C59 C60 C61 3(4) . . . . ?
C59 C60 C61 C62 -1(4) . . . . ?
C60 C61 C62 C63 0(4) . . . . ?
C61 C62 C63 C64 0(4) . . . . ?
C58 C59 C64 C65 -1(3) . . . . ?
C60 C59 C64 C65 -178.7(19) . . . . ?
C58 C59 C64 C63 175.2(19) . . . . ?
C60 C59 C64 C63 -3(3) . . . . ?
C62 C63 C64 C65 177(2) . . . . ?
C62 C63 C64 C59 1(3) . . . . ?
C57 C56 C65 C64 -5(3) . . . . ?
O12 C56 C65 C64 175.1(17) . . . . ?
C57 C56 C65 C66 178.0(19) . . . . ?
O12 C56 C65 C66 -2(3) . . . . ?
C59 C64 C65 C56 5(3) . . . . ?
C63 C64 C65 C56 -171.1(19) . . . . ?
C59 C64 C65 C66 -178.1(18) . . . . ?
C63 C64 C65 C66 6(3) . . . . ?
C56 C65 C66 C75 52(3) . . . . ?
C64 C65 C66 C75 -125(2) . . . . ?
C56 C65 C66 C67 -120(2) . . . . ?
C64 C65 C66 C67 63(3) . . . . ?
C75 C66 C67 C68 -174.5(19) . . . . ?
C65 C66 C67 C68 -2(3) . . . . ?
C75 C66 C67 C72 7(3) . . . . ?
C65 C66 C67 C72 179.5(18) . . . . ?
C66 C67 C68 C69 -179(2) . . . . ?
C72 C67 C68 C69 -1(3) . . . . ?
C67 C68 C69 C70 0(3) . . . . ?
C68 C69 C70 C71 1(3) . . . . ?
C69 C70 C71 C72 -1(3) . . . . ?
C70 C71 C72 C67 1(3) . . . . ?
C70 C71 C72 C73 180.0(19) . . . . ?
C66 C67 C72 C71 178(2) . . . . ?
C68 C67 C72 C71 0(3) . . . . ?
C66 C67 C72 C73 -1(3) . . . . ?
C68 C67 C72 C73 -179.1(18) . . . . ?
C71 C72 C73 C74 175(2) . . . . ?
C67 C72 C73 C74 -6(3) . . . . ?
C72 C73 C74 C75 6(3) . . . . ?
C67 C66 C75 C74 -8(3) . . . . ?
C65 C66 C75 C74 -179.8(18) . . . . ?
C67 C66 C75 O13 174.2(16) . . . . ?
C65 C66 C75 O13 2(3) . . . . ?
C73 C74 C75 C66 1(3) . . . . ?
C73 C74 C75 O13 179.0(17) . . . . ?
P2 O13 C75 C66 -74.0(18) . . . . ?
P2 O13 C75 C74 107.7(17) . . . . ?

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

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



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

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



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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR CAM2X60                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_TL11
_database_code_depnum_ccdc_archive 'CCDC 2238389'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes 
France
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 11 mai 2017                                              #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C177 H105 F54 O42 P6 Yb3'
_chemical_formula_sum            'C177 H105 F54 O42 P6 Yb3'
_chemical_formula_weight         4634.54
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.037(4)
_cell_length_b                   35.712(10)
_cell_length_c                   21.483(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.942(10)
_cell_angle_gamma                90
_cell_volume                     9234(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9219
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0276854
_diffrn_orient_matrix_UB_21      0.0744672
_diffrn_orient_matrix_UB_31      0.0243223
_diffrn_orient_matrix_UB_12      -0.0147424
_diffrn_orient_matrix_UB_22      0.0022596
_diffrn_orient_matrix_UB_32      -0.0236991
_diffrn_orient_matrix_UB_13      -0.0366641
_diffrn_orient_matrix_UB_23      -0.0196154
_diffrn_orient_matrix_UB_33      0.0209373


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4578
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.690
_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  0.655
_exptl_absorpt_correction_T_max  0.776

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  9                                              #
# Total length of scans      :   972.60 (deg.)                                 #
# Total number of frames     :     3242                                        #
# Option                       : shutterless mode                              #
#                                                                              #
#     Scan  Time(s)  Width  DX (mm)  Frames   Theta   Omega     Phi     Chi    #
#  1 Phi       18.0   0.30     42.0     503    5.81  267.98    8.52   23.00    #
#  2 Omega     18.0   0.30     42.0     221    5.81  307.05   72.00   61.50    #
#  3 Omega     18.0   0.30     42.0     369    5.81    2.50  144.00  315.50    #
#  4 Omega     18.0   0.30     42.0     221    5.81  307.05  144.00   61.50    #
#  5 Omega     18.0   0.30     42.0     369    5.81    2.50  288.00  315.50    #
#  6 Omega     18.0   0.30     42.0     369    5.81    2.50  216.00  315.50    #
#  7 Omega     18.0   0.30     42.0     221    5.81  307.05  216.00   61.50    #
#  8 Omega     18.0   0.30     42.0     369    5.81    2.50    0.00  315.50    #
#  9 Phi        2.0   0.30     50.0     600    0.00  360.00    0.00   54.74    #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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     0.0326
_diffrn_reflns_av_r_equivalents  0.0296
_diffrn_reflns_number            254645
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             42250
_reflns_number_gt                40471
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.982

_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)+(0.0220P)²+4.1665P] 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         42250
_refine_ls_number_parameters     2718
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9322(4) 0.98803(12) 0.2882(2) 0.0394(10) Uani 1 1 d . . . . .
C2 C 1.0242(4) 0.97871(18) 0.2576(3) 0.0607(15) Uani 1 1 d . . . . .
H2 H 1.025469 0.979730 0.213416 0.073 Uiso 1 1 calc R U . . .
C3 C 1.1187(5) 0.9674(2) 0.2918(4) 0.080(2) Uani 1 1 d . . . . .
H3 H 1.185185 0.961507 0.270745 0.096 Uiso 1 1 calc R U . . .
C4 C 1.1157(5) 0.96490(19) 0.3539(4) 0.077(2) Uani 1 1 d . . . . .
H4 H 1.177646 0.955341 0.376832 0.092 Uiso 1 1 calc R U . . .
C5 C 1.0221(6) 0.9763(2) 0.3841(4) 0.076(2) Uani 1 1 d . . . . .
H5 H 1.021214 0.976112 0.428311 0.091 Uiso 1 1 calc R U . . .
C6 C 0.9297(5) 0.98800(18) 0.3512(3) 0.0618(15) Uani 1 1 d . . . . .
H6 H 0.865073 0.995938 0.372292 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6701(4) 0.99365(13) 0.1468(2) 0.0366(9) Uani 1 1 d . . . . .
C8 C 0.7327(4) 0.96216(15) 0.1355(2) 0.0459(11) Uani 1 1 d . . . . .
H8 H 0.766343 0.948323 0.168515 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7447(6) 0.9514(2) 0.0736(3) 0.0680(18) Uani 1 1 d . . . . .
H9 H 0.786966 0.929780 0.063881 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6957(6) 0.9719(2) 0.0266(3) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.705605 0.964883 -0.015641 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6331(6) 1.0022(2) 0.0407(3) 0.0667(16) Uani 1 1 d . . . . .
H11 H 0.597646 1.015506 0.007689 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6187(4) 1.01423(15) 0.0997(2) 0.0465(11) Uani 1 1 d . . . . .
H12 H 0.575442 1.035789 0.108528 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6117(4) 0.94169(11) 0.3204(2) 0.0323(9) Uani 1 1 d . . . . .
C14 C 0.6131(4) 0.95024(12) 0.3839(2) 0.0393(10) Uani 1 1 d . . . . .
H14 H 0.669845 0.965625 0.401483 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5313(4) 0.93604(13) 0.4201(2) 0.0444(11) Uani 1 1 d . . . . .
H15 H 0.530019 0.942123 0.463140 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4485(4) 0.91238(13) 0.3945(2) 0.0443(11) Uani 1 1 d . . . . .
C17 C 0.3631(5) 0.89753(16) 0.4316(3) 0.0611(16) Uani 1 1 d . . . . .
H17 H 0.361382 0.903377 0.474667 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2838(5) 0.87506(18) 0.4063(3) 0.0672(17) Uani 1 1 d . . . . .
H18 H 0.226482 0.865632 0.431800 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2850(5) 0.86562(17) 0.3439(4) 0.0667(17) Uani 1 1 d . . . . .
H19 H 0.229333 0.849520 0.327074 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3663(4) 0.87943(15) 0.3062(3) 0.0514(13) Uani 1 1 d . . . . .
H20 H 0.366698 0.872623 0.263426 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4498(4) 0.90378(12) 0.3303(2) 0.0399(10) Uani 1 1 d . . . . .
C22 C 0.5341(3) 0.91936(11) 0.2920(2) 0.0321(8) Uani 1 1 d . . . . .
C23 C 0.5327(3) 0.91124(11) 0.2238(2) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.5940(4) 0.88251(11) 0.2003(2) 0.0336(9) Uani 1 1 d . . . . .
C25 C 0.5912(5) 0.87197(14) 0.1370(2) 0.0513(13) Uani 1 1 d . . . . .
H25 H 0.636003 0.852123 0.121996 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5216(6) 0.89140(15) 0.0981(3) 0.0634(17) Uani 1 1 d . . . . .
H26 H 0.517538 0.884540 0.055400 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4571(5) 0.92051(15) 0.1184(3) 0.0589(16) Uani 1 1 d . . . . .
C28 C 0.3792(6) 0.9398(2) 0.0783(4) 0.088(3) Uani 1 1 d . . . . .
H28 H 0.373373 0.932793 0.035741 0.105 Uiso 1 1 calc R U . . .
C29 C 0.3148(6) 0.9674(2) 0.0994(5) 0.101(3) Uani 1 1 d . . . . .
H29 H 0.263760 0.979516 0.071860 0.122 Uiso 1 1 calc R U . . .
C30 C 0.3222(5) 0.9784(2) 0.1617(5) 0.090(3) Uani 1 1 d . . . . .
H30 H 0.276753 0.998348 0.175837 0.108 Uiso 1 1 calc R U . . .
C31 C 0.3942(4) 0.96104(15) 0.2029(3) 0.0592(16) Uani 1 1 d . . . . .
H31 H 0.398263 0.968889 0.245163 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4616(4) 0.93152(13) 0.1821(3) 0.0444(12) Uani 1 1 d . . . . .
C33 C 0.9493(4) 0.86777(12) 0.1823(2) 0.0404(10) Uani 1 1 d . . . . .
C34 C 0.9571(5) 0.84778(14) 0.1276(3) 0.0514(13) Uani 1 1 d . . . . .
H34 H 0.894069 0.835680 0.109594 0.062 Uiso 1 1 calc R U . . .
C35 C 1.0610(6) 0.84595(16) 0.0996(3) 0.0651(17) Uani 1 1 d . . . . .
H35 H 1.069620 0.831937 0.062444 0.078 Uiso 1 1 calc R U . . .
C36 C 1.1503(6) 0.86421(19) 0.1255(4) 0.0713(19) Uani 1 1 d . . . . .
H36 H 1.220200 0.862999 0.105656 0.086 Uiso 1 1 calc R U . . .
C37 C 1.1405(5) 0.8843(2) 0.1798(4) 0.0727(19) Uani 1 1 d . . . . .
H37 H 1.202978 0.897127 0.196932 0.087 Uiso 1 1 calc R U . . .
C38 C 1.0383(5) 0.88574(17) 0.2095(3) 0.0557(13) Uani 1 1 d . . . . .
H38 H 1.030661 0.898860 0.247611 0.067 Uiso 1 1 calc R U . . .
C39 C 0.8171(4) 0.84594(12) 0.3505(2) 0.0378(10) Uani 1 1 d . . . . .
C40 C 0.9224(5) 0.85608(19) 0.3675(3) 0.0610(15) Uani 1 1 d . . . . .
H40 H 0.983875 0.850387 0.341968 0.073 Uiso 1 1 calc R U . . .
C41 C 0.9367(7) 0.8752(2) 0.4238(3) 0.082(2) Uani 1 1 d . . . . .
H41 H 1.008842 0.883233 0.436366 0.098 Uiso 1 1 calc R U . . .
C42 C 0.8488(7) 0.88237(19) 0.4609(3) 0.074(2) Uani 1 1 d . . . . .
H42 H 0.860031 0.894735 0.499684 0.089 Uiso 1 1 calc R U . . .
C43 C 0.7457(7) 0.87193(19) 0.4427(3) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.684432 0.877374 0.468487 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7277(5) 0.85319(17) 0.3863(2) 0.0535(14) Uani 1 1 d . . . . .
H44 H 0.655148 0.845772 0.373329 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3739(5) 0.78780(16) 0.1449(3) 0.072(2) Uani 1 1 d D . . . .
C46 C 0.4816(4) 0.77366(14) 0.1745(3) 0.0496(13) Uani 1 1 d . . . . .
C47 C 0.4838(5) 0.76716(19) 0.2372(3) 0.0698(19) Uani 1 1 d . . . . .
H47 H 0.420312 0.773038 0.260961 0.084 Uiso 1 1 calc R U . . .
C48 C 0.5768(4) 0.75215(16) 0.2667(2) 0.0509(12) Uani 1 1 d . . . . .
C49 C 0.5730(7) 0.7434(2) 0.3369(3) 0.076(2) Uani 1 1 d . . . . .
C50 C 1.0573(4) 0.72129(18) 0.0388(2) 0.0490(13) Uani 1 1 d . . . . .
C51 C 0.9913(4) 0.72957(12) 0.0977(2) 0.0334(9) Uani 1 1 d . . . . .
C52 C 1.0475(4) 0.73088(14) 0.1546(2) 0.0382(10) Uani 1 1 d . . . . .
H52 H 1.123460 0.723727 0.157506 0.046 Uiso 1 1 calc R U . . .
C53 C 0.9921(3) 0.74272(11) 0.20712(18) 0.0300(8) Uani 1 1 d . . . . .
C54 C 1.0600(4) 0.75009(15) 0.2669(2) 0.0391(9) Uani 1 1 d . . . . .
C55 C 0.7816(9) 0.82641(18) -0.0292(3) 0.081(3) Uani 1 1 d . . . . .
C56 C 0.7372(4) 0.79220(12) 0.0056(2) 0.0405(10) Uani 1 1 d . . . . .
C57 C 0.6876(4) 0.76365(13) -0.0282(2) 0.0427(11) Uani 1 1 d . . . . .
H57 H 0.678292 0.766269 -0.072026 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6513(4) 0.73123(12) 0.0006(2) 0.0341(9) Uani 1 1 d . . . . .
C59 C 0.5919(5) 0.70128(17) -0.0398(2) 0.0528(13) Uani 1 1 d . . . . .
C60 C 0.7723(4) 0.64546(11) 0.32436(18) 0.0294(8) Uani 1 1 d . . . . .
C61 C 0.7085(4) 0.61475(12) 0.3349(2) 0.0340(9) Uani 1 1 d . . . . .
H61 H 0.669366 0.602812 0.301617 0.041 Uiso 1 1 calc R U . . .
C62 C 0.7019(4) 0.60130(13) 0.3950(2) 0.0422(10) Uani 1 1 d . . . . .
H62 H 0.656667 0.580152 0.403384 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7608(5) 0.61842(17) 0.4433(2) 0.0556(14) Uani 1 1 d . . . . .
H63 H 0.756549 0.609068 0.484630 0.067 Uiso 1 1 calc R U . . .
C64 C 0.8253(5) 0.64911(17) 0.4304(2) 0.0533(14) Uani 1 1 d . . . . .
H64 H 0.865957 0.660874 0.463262 0.064 Uiso 1 1 calc R U . . .
C65 C 0.8325(4) 0.66323(13) 0.3708(2) 0.0398(10) Uani 1 1 d . . . . .
H65 H 0.877340 0.684426 0.362142 0.048 Uiso 1 1 calc R U . . .
C66 C 0.4882(3) 0.65316(12) 0.1999(2) 0.0316(8) Uani 1 1 d . . . . .
C67 C 0.4167(4) 0.62786(16) 0.2261(3) 0.0485(12) Uani 1 1 d . . . . .
H67 H 0.436701 0.614591 0.262917 0.058 Uiso 1 1 calc R U . . .
C68 C 0.3141(5) 0.62233(19) 0.1969(3) 0.0639(16) Uani 1 1 d . . . . .
H68 H 0.262808 0.605049 0.213848 0.077 Uiso 1 1 calc R U . . .
C69 C 0.2863(4) 0.64196(18) 0.1430(3) 0.0591(15) Uani 1 1 d . . . . .
H69 H 0.215677 0.638272 0.123538 0.071 Uiso 1 1 calc R U . . .
C70 C 0.3607(4) 0.66672(15) 0.1178(3) 0.0490(12) Uani 1 1 d . . . . .
H70 H 0.341310 0.679849 0.080750 0.059 Uiso 1 1 calc R U . . .
C71 C 0.4638(4) 0.67274(13) 0.1461(2) 0.0407(10) Uani 1 1 d . . . . .
H71 H 0.515656 0.689737 0.128865 0.049 Uiso 1 1 calc R U . . .
C72 C 0.8064(3) 0.61267(10) 0.13528(18) 0.0271(8) Uani 1 1 d . . . . .
C73 C 0.7984(4) 0.62841(12) 0.07497(19) 0.0380(10) Uani 1 1 d . . . . .
H73 H 0.735554 0.642847 0.062629 0.046 Uiso 1 1 calc R U . . .
C74 C 0.8836(5) 0.62229(13) 0.0349(2) 0.0448(11) Uani 1 1 d . . . . .
H74 H 0.880480 0.633205 -0.005442 0.054 Uiso 1 1 calc R U . . .
C75 C 0.9750(5) 0.60036(13) 0.0520(2) 0.0442(11) Uani 1 1 d . . . . .
C76 C 1.0643(6) 0.59365(16) 0.0108(3) 0.0605(16) Uani 1 1 d . . . . .
H76 H 1.063527 0.605188 -0.029005 0.073 Uiso 1 1 calc R U . . .
C77 C 1.1508(5) 0.57103(18) 0.0275(3) 0.0676(18) Uani 1 1 d . . . . .
H77 H 1.208658 0.566544 -0.001111 0.081 Uiso 1 1 calc R U . . .
C78 C 1.1551(5) 0.55437(17) 0.0862(3) 0.0609(16) Uani 1 1 d . . . . .
H78 H 1.216147 0.538737 0.097391 0.073 Uiso 1 1 calc R U . . .
C79 C 1.0722(4) 0.56037(13) 0.1278(3) 0.0439(11) Uani 1 1 d . . . . .
H79 H 1.076207 0.548777 0.167590 0.053 Uiso 1 1 calc R U . . .
C80 C 0.9807(3) 0.58358(12) 0.11245(19) 0.0346(8) Uani 1 1 d . . . . .
C81 C 0.8926(3) 0.59068(10) 0.15451(18) 0.0281(8) Uani 1 1 d . . . . .
C82 C 0.8960(3) 0.57439(10) 0.21890(18) 0.0273(8) Uani 1 1 d . . . . .
C83 C 0.9682(3) 0.58954(11) 0.2656(2) 0.0329(9) Uani 1 1 d . . . . .
C84 C 1.0343(4) 0.62155(13) 0.2562(2) 0.0400(10) Uani 1 1 d . . . . .
H84 H 1.034317 0.633062 0.216375 0.048 Uiso 1 1 calc R U . . .
C85 C 1.0983(4) 0.63639(15) 0.3031(3) 0.0513(13) Uani 1 1 d . . . . .
H85 H 1.141853 0.658059 0.295655 0.062 Uiso 1 1 calc R U . . .
C86 C 1.0998(5) 0.61976(17) 0.3624(3) 0.0612(16) Uani 1 1 d . . . . .
H86 H 1.144593 0.630289 0.394715 0.073 Uiso 1 1 calc R U . . .
C87 C 1.0381(5) 0.58877(15) 0.3739(3) 0.0529(13) Uani 1 1 d . . . . .
H87 H 1.040006 0.577887 0.414226 0.064 Uiso 1 1 calc R U . . .
C88 C 0.9709(4) 0.57253(12) 0.3264(2) 0.0374(10) Uani 1 1 d . . . . .
C89 C 0.9041(4) 0.54097(13) 0.3374(2) 0.0427(11) Uani 1 1 d . . . . .
H89 H 0.909089 0.528870 0.376691 0.051 Uiso 1 1 calc R U . . .
C90 C 0.8321(4) 0.52719(12) 0.2930(2) 0.0361(9) Uani 1 1 d . . . . .
H90 H 0.785411 0.506425 0.301530 0.043 Uiso 1 1 calc R U . . .
C91 C 0.8295(3) 0.54482(10) 0.23425(19) 0.0281(8) Uani 1 1 d . . . . .
C92 C 0.6124(4) 0.52922(13) 0.0770(2) 0.0432(6) Uani 0.600(7) 1 d . . P A 1
C93 C 0.6569(8) 0.5429(3) 0.0225(4) 0.0432(6) Uani 0.600(7) 1 d . . P A 1
H93 H 0.719632 0.531171 0.004675 0.052 Uiso 0.600(7) 1 calc R U P A 1
C94 C 0.6085(8) 0.5741(3) -0.0059(4) 0.0432(6) Uani 0.600(7) 1 d . . P A 1
H94 H 0.636249 0.583354 -0.044070 0.052 Uiso 0.600(7) 1 calc R U P A 1
C95 C 0.5210(8) 0.5912(2) 0.0218(5) 0.0432(6) Uani 0.600(7) 1 d . . P A 1
H95 H 0.488145 0.612702 0.003010 0.052 Uiso 0.600(7) 1 calc R U P A 1
C96 C 0.4791(8) 0.5774(2) 0.0780(4) 0.0432(6) Uani 0.600(7) 1 d . . P A 1
H96 H 0.418576 0.589735 0.097034 0.052 Uiso 0.600(7) 1 calc R U P A 1
C97 C 0.5249(9) 0.5458(2) 0.1060(5) 0.0432(6) Uani 0.600(7) 1 d . . P A 1
H97 H 0.496729 0.536148 0.143754 0.052 Uiso 0.600(7) 1 calc R U P A 1
C92B C 0.6124(4) 0.52922(13) 0.0770(2) 0.0432(6) Uani 0.400(7) 1 d . . P A 2
C93B C 0.6490(12) 0.5292(4) 0.0187(6) 0.0432(6) Uani 0.400(7) 1 d . . P A 2
H93B H 0.695388 0.509553 0.004350 0.052 Uiso 0.400(7) 1 calc R U P A 2
C94B C 0.6186(11) 0.5576(4) -0.0197(6) 0.0432(6) Uani 0.400(7) 1 d . . P A 2
H94B H 0.647568 0.558366 -0.060545 0.052 Uiso 0.400(7) 1 calc R U P A 2
C95B C 0.5477(13) 0.5851(4) -0.0014(7) 0.0432(6) Uani 0.400(7) 1 d . . P A 2
H95B H 0.528287 0.604642 -0.029604 0.052 Uiso 0.400(7) 1 calc R U P A 2
C96B C 0.5048(12) 0.5849(4) 0.0562(8) 0.0432(6) Uani 0.400(7) 1 d . . P A 2
H96B H 0.454473 0.603900 0.068411 0.052 Uiso 0.400(7) 1 calc R U P A 2
C97B C 0.5351(14) 0.5564(4) 0.0978(7) 0.0432(6) Uani 0.400(7) 1 d . . P A 2
H97B H 0.505216 0.555243 0.138409 0.052 Uiso 0.400(7) 1 calc R U P A 2
C98 C 0.8989(4) 0.47979(13) 0.0635(2) 0.0410(10) Uani 1 1 d . . . . .
C99 C 0.9013(6) 0.44153(17) 0.0677(4) 0.0689(18) Uani 1 1 d . . . . .
H99 H 0.877517 0.428665 0.103880 0.083 Uiso 1 1 calc R U . . .
C100 C 0.9409(7) 0.4224(2) 0.0154(5) 0.097(3) Uani 1 1 d . . . . .
H100 H 0.941649 0.395820 0.015750 0.116 Uiso 1 1 calc R U . . .
C101 C 0.9776(6) 0.4402(2) -0.0347(4) 0.079(2) Uani 1 1 d . . . . .
H101 H 1.004120 0.426276 -0.069101 0.095 Uiso 1 1 calc R U . . .
C102 C 0.9772(5) 0.47816(19) -0.0370(3) 0.0660(17) Uani 1 1 d . . . . .
H102 H 1.004139 0.490747 -0.072616 0.079 Uiso 1 1 calc R U . . .
C103 C 0.9372(4) 0.49866(15) 0.0130(2) 0.0477(12) Uani 1 1 d . . . . .
H103 H 0.936699 0.525253 0.011995 0.057 Uiso 1 1 calc R U . . .
C104 C 0.7098(10) 0.3447(2) 0.0698(3) 0.086(2) Uani 1 1 d . U . . .
C105 C 0.6579(7) 0.37179(15) 0.1164(2) 0.0635(17) Uani 1 1 d . U . . .
C106 C 0.5536(7) 0.3852(2) 0.1031(3) 0.079(2) Uani 1 1 d . U . . .
H106 H 0.518742 0.378994 0.064440 0.094 Uiso 1 1 calc R U . . .
C107 C 0.4989(5) 0.40730(18) 0.1446(3) 0.0683(19) Uani 1 1 d D U . . .
C108 C 0.3791(8) 0.4209(2) 0.1309(3) 0.115(3) Uani 1 1 d D U . . .
C109 C 0.4805(5) 0.51866(15) 0.3042(4) 0.0644(18) Uani 1 1 d . . . . .
C110 C 0.5173(4) 0.47738(13) 0.3063(3) 0.0452(11) Uani 1 1 d . . . . .
C111 C 0.4470(5) 0.45263(14) 0.3364(3) 0.0480(12) Uani 1 1 d . . . . .
H111 H 0.380060 0.461674 0.353786 0.058 Uiso 1 1 calc R U . . .
C112 C 0.4733(4) 0.41479(14) 0.3414(2) 0.0392(9) Uani 1 1 d . . . . .
C113 C 0.3967(5) 0.39010(17) 0.3796(3) 0.0615(16) Uani 1 1 d . . . . .
C114 C 1.0791(7) 0.4033(3) 0.2476(5) 0.143(6) Uani 1 1 d D . . . .
C115 C 0.9666(5) 0.4112(2) 0.2768(3) 0.0703(18) Uani 1 1 d . . . . .
C116 C 0.9650(6) 0.4209(3) 0.3392(4) 0.082(2) Uani 1 1 d . . . . .
H116 H 1.032876 0.421136 0.362333 0.099 Uiso 1 1 calc R U . . .
C117 C 0.8699(5) 0.42999(16) 0.3681(3) 0.0555(15) Uani 1 1 d . . . . .
C118 C 0.8732(8) 0.4399(2) 0.4371(3) 0.080(2) Uani 1 1 d . . . . .
C119 C 0.7376(5) 0.31787(14) 0.4517(2) 0.0517(8) Uani 0.559(10) 1 d D . P B 1
C120 C 0.6269(10) 0.3110(3) 0.4733(5) 0.0517(8) Uani 0.559(10) 1 d D . P B 1
H120 H 0.562510 0.319485 0.451453 0.062 Uiso 0.559(10) 1 calc R U P B 1
C121 C 0.6213(11) 0.2906(3) 0.5292(4) 0.0517(8) Uani 0.559(10) 1 d D . P B 1
H121 H 0.550995 0.284792 0.546054 0.062 Uiso 0.559(10) 1 calc R U P B 1
C122 C 0.7185(13) 0.2789(3) 0.5601(5) 0.0517(8) Uani 0.559(10) 1 d D . P B 1
H122 H 0.713015 0.264836 0.597454 0.062 Uiso 0.559(10) 1 calc R U P B 1
C123 C 0.8196(11) 0.2873(3) 0.5379(5) 0.0517(8) Uani 0.559(10) 1 d D . P B 1
H123 H 0.884557 0.279750 0.560310 0.062 Uiso 0.559(10) 1 calc R U P B 1
C124 C 0.8292(10) 0.3073(3) 0.4814(5) 0.0517(8) Uani 0.559(10) 1 d D . P B 1
H124 H 0.900221 0.312944 0.465178 0.062 Uiso 0.559(10) 1 calc R U P B 1
C219 C 0.7376(5) 0.31787(14) 0.4517(2) 0.0517(8) Uani 0.441(10) 1 d D . P B 2
C220 C 0.6539(12) 0.2999(4) 0.4771(6) 0.0517(8) Uani 0.441(10) 1 d D . P B 2
H220 H 0.583227 0.300411 0.456736 0.062 Uiso 0.441(10) 1 calc R U P B 2
C221 C 0.6663(14) 0.2801(4) 0.5336(6) 0.0517(8) Uani 0.441(10) 1 d D . P B 2
H221 H 0.605387 0.267857 0.552502 0.062 Uiso 0.441(10) 1 calc R U P B 2
C222 C 0.7742(15) 0.2794(3) 0.5604(6) 0.0517(8) Uani 0.441(10) 1 d D . P B 2
H222 H 0.785749 0.265641 0.597849 0.062 Uiso 0.441(10) 1 calc R U P B 2
C223 C 0.8616(14) 0.2972(4) 0.5357(6) 0.0517(8) Uani 0.441(10) 1 d D . P B 2
H223 H 0.931900 0.296758 0.556419 0.062 Uiso 0.441(10) 1 calc R U P B 2
C224 C 0.8481(12) 0.3166(4) 0.4790(6) 0.0517(8) Uani 0.441(10) 1 d D . P B 2
H224 H 0.909193 0.328422 0.459513 0.062 Uiso 0.441(10) 1 calc R U P B 2
C125 C 0.5722(4) 0.29027(12) 0.2867(2) 0.0401(10) Uani 1 1 d . . . . .
C126 C 0.4797(5) 0.28076(14) 0.3190(3) 0.0475(12) Uani 1 1 d . . . . .
H126 H 0.484107 0.276206 0.362540 0.057 Uiso 1 1 calc R U . . .
C127 C 0.3788(5) 0.27788(18) 0.2869(3) 0.0652(16) Uani 1 1 d . . . . .
H127 H 0.313192 0.271479 0.308503 0.078 Uiso 1 1 calc R U . . .
C128 C 0.3741(7) 0.2844(2) 0.2234(4) 0.082(2) Uani 1 1 d . . . . .
H128 H 0.305210 0.283025 0.201283 0.098 Uiso 1 1 calc R U . . .
C129 C 0.4705(8) 0.2928(3) 0.1924(3) 0.094(3) Uani 1 1 d . . . . .
H129 H 0.467623 0.296500 0.148652 0.113 Uiso 1 1 calc R U . . .
C130 C 0.5707(6) 0.29598(19) 0.2238(3) 0.0674(18) Uani 1 1 d . . . . .
H130 H 0.636793 0.301958 0.202429 0.081 Uiso 1 1 calc R U . . .
C131 C 0.9178(3) 0.28948(11) 0.28367(18) 0.0300(8) Uani 1 1 d . . . . .
C132 C 0.9234(4) 0.30612(13) 0.2244(2) 0.0411(11) Uani 1 1 d . . . . .
H132 H 0.890544 0.329887 0.216613 0.049 Uiso 1 1 calc R U . . .
C133 C 0.9766(4) 0.28751(14) 0.1786(2) 0.0435(11) Uani 1 1 d . . . . .
H133 H 0.980468 0.298477 0.138412 0.052 Uiso 1 1 calc R U . . .
C134 C 1.0264(3) 0.25215(14) 0.18932(18) 0.0368(9) Uani 1 1 d . . . . .
C135 C 1.0831(4) 0.23281(17) 0.1419(2) 0.0502(13) Uani 1 1 d . . . . .
H135 H 1.088897 0.243628 0.101646 0.060 Uiso 1 1 calc R U . . .
C136 C 1.1294(5) 0.19877(18) 0.1538(3) 0.0590(15) Uani 1 1 d . . . . .
H136 H 1.166904 0.186006 0.121535 0.071 Uiso 1 1 calc R U . . .
C137 C 1.1227(5) 0.18201(17) 0.2130(3) 0.0592(15) Uani 1 1 d . . . . .
H137 H 1.155349 0.158161 0.220353 0.071 Uiso 1 1 calc R U . . .
C138 C 1.0692(4) 0.20016(14) 0.2600(2) 0.0422(11) Uani 1 1 d . . . . .
H138 H 1.065223 0.188893 0.300003 0.051 Uiso 1 1 calc R U . . .
C139 C 1.0195(3) 0.23575(12) 0.24938(19) 0.0296(8) Uani 1 1 d . . . . .
C140 C 0.9630(3) 0.25519(11) 0.29765(17) 0.0252(7) Uani 1 1 d . . . . .
C141 C 0.9541(3) 0.23896(10) 0.36108(17) 0.0252(7) Uani 1 1 d . . . . .
C142 C 1.0278(3) 0.25000(11) 0.41025(17) 0.0279(7) Uani 1 1 d . . . . .
C143 C 1.1108(4) 0.27801(13) 0.4014(2) 0.0393(10) Uani 1 1 d . . . . .
H143 H 1.119310 0.289144 0.361644 0.047 Uiso 1 1 calc R U . . .
C144 C 1.1783(5) 0.28892(16) 0.4504(3) 0.0522(12) Uani 1 1 d . . . . .
H144 H 1.233373 0.307556 0.444215 0.063 Uiso 1 1 calc R U . . .
C145 C 1.1666(5) 0.27276(17) 0.5095(3) 0.0549(13) Uani 1 1 d . . . . .
H145 H 1.212784 0.280845 0.543218 0.066 Uiso 1 1 calc R U . . .
C146 C 1.0896(4) 0.24559(14) 0.5188(2) 0.0434(11) Uani 1 1 d . . . . .
H146 H 1.084067 0.234492 0.558785 0.052 Uiso 1 1 calc R U . . .
C147 C 1.0175(4) 0.23346(11) 0.47028(19) 0.0327(9) Uani 1 1 d . . . . .
C148 C 0.9347(4) 0.20626(12) 0.4787(2) 0.0353(9) Uani 1 1 d . . . . .
H148 H 0.928140 0.194831 0.518366 0.042 Uiso 1 1 calc R U . . .
C149 C 0.8635(4) 0.19569(11) 0.43200(19) 0.0322(9) Uani 1 1 d . . . . .
H149 H 0.808195 0.177200 0.438684 0.039 Uiso 1 1 calc R U . . .
C150 C 0.8743(3) 0.21302(10) 0.37351(18) 0.0273(8) Uani 1 1 d . . . . .
C151 C 0.6767(4) 0.18453(13) 0.19985(19) 0.0332(9) Uani 1 1 d . . . . .
C152 C 0.7420(5) 0.20912(17) 0.1678(3) 0.0509(13) Uani 1 1 d . . . . .
H152 H 0.765153 0.232199 0.185801 0.061 Uiso 1 1 calc R U . . .
C153 C 0.7733(6) 0.1990(2) 0.1080(3) 0.0725(19) Uani 1 1 d . . . . .
H153 H 0.818021 0.215593 0.084576 0.087 Uiso 1 1 calc R U . . .
C154 C 0.7410(6) 0.1659(2) 0.0828(3) 0.0645(17) Uani 1 1 d . . . . .
H154 H 0.762098 0.159507 0.041756 0.077 Uiso 1 1 calc R U . . .
C155 C 0.6770(5) 0.14147(18) 0.1171(3) 0.0576(14) Uani 1 1 d . . . . .
H155 H 0.656178 0.117994 0.099705 0.069 Uiso 1 1 calc R U . . .
C156 C 0.6429(4) 0.15069(14) 0.1762(2) 0.0443(11) Uani 1 1 d . . . . .
H156 H 0.597788 0.134207 0.199598 0.053 Uiso 1 1 calc R U . . .
C157 C 0.5110(4) 0.19745(12) 0.3878(2) 0.0353(9) Uani 1 1 d . . . . .
C158 C 0.4830(4) 0.20943(15) 0.4461(2) 0.0462(11) Uani 1 1 d . . . . .
H158 H 0.536519 0.220567 0.473277 0.055 Uiso 1 1 calc R U . . .
C159 C 0.3732(5) 0.2047(2) 0.4639(3) 0.0635(16) Uani 1 1 d . . . . .
H159 H 0.351076 0.213217 0.503677 0.076 Uiso 1 1 calc R U . . .
C160 C 0.2970(5) 0.18797(19) 0.4255(3) 0.0621(16) Uani 1 1 d . . . . .
H160 H 0.222537 0.184776 0.438424 0.074 Uiso 1 1 calc R U . . .
C161 C 0.3292(5) 0.1757(2) 0.3674(3) 0.0631(16) Uani 1 1 d . . . . .
H161 H 0.276684 0.164009 0.340250 0.076 Uiso 1 1 calc R U . . .
C162 C 0.4369(4) 0.18048(17) 0.3490(2) 0.0513(13) Uani 1 1 d . . . . .
H162 H 0.459333 0.171925 0.309214 0.062 Uiso 1 1 calc R U . . .
C163 C 0.6180(4) 0.13434(15) 0.5501(2) 0.0437(11) Uani 1 1 d . . . . .
C164 C 0.6650(3) 0.10469(12) 0.5060(2) 0.0333(9) Uani 1 1 d . . . . .
C165 C 0.7011(4) 0.07097(12) 0.53196(19) 0.0367(9) Uani 1 1 d . . . . .
H165 H 0.697642 0.067568 0.575748 0.044 Uiso 1 1 calc R U . . .
C166 C 0.7420(4) 0.04228(12) 0.4954(2) 0.0369(10) Uani 1 1 d . . . . .
C167 C 0.7869(7) 0.00688(18) 0.5288(3) 0.0694(19) Uani 1 1 d . . . . .
C168 C 0.3743(4) 0.02793(14) 0.4420(2) 0.0419(10) Uani 1 1 d . . . . .
C169 C 0.4411(4) 0.04777(12) 0.3919(2) 0.0342(9) Uani 1 1 d . . . . .
C170 C 0.3900(4) 0.05385(14) 0.3339(2) 0.0417(10) Uani 1 1 d . . . . .
H170 H 0.318958 0.043398 0.324981 0.050 Uiso 1 1 calc R U . . .
C171 C 0.4432(3) 0.07512(12) 0.2897(2) 0.0356(9) Uani 1 1 d . . . . .
C172 C 0.3786(4) 0.08559(17) 0.2299(2) 0.0459(11) Uani 1 1 d . . . . .
C173 C 1.0607(4) 0.10031(17) 0.3975(3) 0.0529(13) Uani 1 1 d . . . . .
C174 C 0.9582(4) 0.09463(12) 0.3549(2) 0.0359(9) Uani 1 1 d . . . . .
C175 C 0.9740(4) 0.09086(14) 0.2920(2) 0.0426(11) Uani 1 1 d . . . . .
H175 H 1.047081 0.092274 0.276094 0.051 Uiso 1 1 calc R U . . .
C176 C 0.8842(3) 0.08499(13) 0.25108(19) 0.0302(8) Uani 1 1 d . . . . .
C177 C 0.9104(4) 0.08178(17) 0.1818(2) 0.0480(11) Uani 1 1 d . . . . .
F1 F 0.7490(6) 0.82816(11) -0.08798(16) 0.115(2) Uani 1 1 d . . . . .
F2 F 0.7584(6) 0.85752(10) -0.00111(18) 0.131(3) Uani 1 1 d . . . . .
F3 F 0.8937(6) 0.82460(16) -0.0302(2) 0.122(2) Uani 1 1 d . . . . .
F4 F 0.5695(5) 0.71256(12) -0.09694(17) 0.0962(16) Uani 1 1 d . . . . .
F5 F 0.6558(4) 0.67076(10) -0.04486(17) 0.0744(11) Uani 1 1 d . . . . .
F6 F 0.5010(4) 0.68981(15) -0.0133(2) 0.0973(15) Uani 1 1 d . . . . .
F7 F 1.098(5) 0.7492(11) 0.017(2) 0.114(12) Uani 0.48(7) 1 d . . P C 1
F8 F 1.0007(15) 0.7033(7) -0.0041(10) 0.061(5) Uani 0.48(7) 1 d . . P C 1
F9 F 1.138(4) 0.6949(15) 0.0519(12) 0.115(12) Uani 0.48(7) 1 d . . P C 1
F7B F 1.063(2) 0.7533(7) 0.0041(10) 0.067(5) Uani 0.52(7) 1 d . . P C 2
F8B F 1.0082(19) 0.6975(6) 0.0031(11) 0.071(5) Uani 0.52(7) 1 d . . P C 2
F9B F 1.1622(15) 0.7148(15) 0.0484(11) 0.104(10) Uani 0.52(7) 1 d . . P C 2
F10 F 1.0738(3) 0.78660(10) 0.27472(17) 0.0693(10) Uani 1 1 d . . . . .
F11 F 1.0110(3) 0.73664(13) 0.31597(13) 0.0751(12) Uani 1 1 d . . . . .
F12 F 1.1612(3) 0.73552(11) 0.26629(15) 0.0632(9) Uani 1 1 d . . . . .
F13 F 0.3085(13) 0.7607(4) 0.1295(10) 0.107(6) Uani 0.45(3) 1 d D U P D 1
F14 F 0.3834(15) 0.8094(4) 0.0968(5) 0.063(4) Uani 0.45(3) 1 d D U P D 1
F15 F 0.3182(16) 0.8081(7) 0.1867(6) 0.128(7) Uani 0.45(3) 1 d D U P D 1
F13B F 0.3878(14) 0.8196(4) 0.1174(11) 0.117(6) Uani 0.55(3) 1 d D U P D 2
F14B F 0.2872(11) 0.7901(6) 0.1792(8) 0.142(6) Uani 0.55(3) 1 d D U P D 2
F15B F 0.3438(16) 0.7642(5) 0.0994(10) 0.142(7) Uani 0.55(3) 1 d D U P D 2
F16 F 0.4656(12) 0.7314(4) 0.3511(5) 0.112(4) Uani 0.68(2) 1 d . . P E 1
F17 F 0.5842(14) 0.7735(4) 0.3702(5) 0.106(5) Uani 0.68(2) 1 d . . P E 1
F18 F 0.6355(19) 0.7173(6) 0.3546(5) 0.150(9) Uani 0.68(2) 1 d . . P E 1
F16B F 0.6860(14) 0.7457(9) 0.3645(6) 0.085(8) Uani 0.32(2) 1 d . . P E 2
F17B F 0.532(3) 0.7178(8) 0.3524(10) 0.105(8) Uani 0.32(2) 1 d . U P E 2
F18B F 0.524(3) 0.7720(10) 0.3640(14) 0.136(14) Uani 0.32(2) 1 d . . P E 2
F19 F 0.6948(13) 0.3511(4) 0.0122(5) 0.121(5) Uani 0.685(14) 1 d . U P F 1
F20 F 0.6920(14) 0.3099(2) 0.0835(6) 0.121(6) Uani 0.685(14) 1 d . U P F 1
F21 F 0.8321(8) 0.34531(18) 0.0733(3) 0.087(3) Uani 0.685(14) 1 d . U P F 1
F19B F 0.747(2) 0.3207(10) 0.0924(10) 0.129(12) Uani 0.315(14) 1 d . U P F 2
F20B F 0.723(3) 0.3642(9) 0.0236(11) 0.123(10) Uani 0.315(14) 1 d . U P F 2
F21B F 0.600(2) 0.3264(6) 0.0444(11) 0.129(9) Uani 0.315(14) 1 d . U P F 2
F22 F 0.3591(15) 0.4189(8) 0.0698(5) 0.194(11) Uani 0.33(2) 1 d D U P G 1
F23 F 0.3624(14) 0.4548(3) 0.1501(13) 0.172(15) Uani 0.33(2) 1 d D U P G 1
F24 F 0.3095(9) 0.3975(4) 0.1576(9) 0.160(11) Uani 0.33(2) 1 d D U P G 1
F22B F 0.3371(8) 0.4072(3) 0.0797(4) 0.125(4) Uani 0.67(2) 1 d D U P G 2
F23B F 0.3782(9) 0.4581(2) 0.1259(7) 0.132(5) Uani 0.67(2) 1 d D U P G 2
F24B F 0.3159(7) 0.4116(6) 0.1784(6) 0.242(9) Uani 0.67(2) 1 d D U P G 2
F25 F 0.3833(8) 0.5236(2) 0.2857(10) 0.160(7) Uani 0.696(9) 1 d . . P H 1
F26 F 0.5477(8) 0.54068(18) 0.2748(5) 0.090(3) Uani 0.696(9) 1 d . . P H 1
F27 F 0.4850(15) 0.53252(19) 0.3638(4) 0.126(4) Uani 0.696(9) 1 d . . P H 1
F25B F 0.551(2) 0.5417(6) 0.311(3) 0.160(7) Uani 0.304(9) 1 d . . P H 2
F26B F 0.395(2) 0.5280(5) 0.3307(14) 0.090(3) Uani 0.304(9) 1 d . . P H 2
F27B F 0.438(3) 0.5240(5) 0.2409(9) 0.126(4) Uani 0.304(9) 1 d . . P H 2
F28 F 0.3078(4) 0.40689(11) 0.4006(2) 0.0956(15) Uani 1 1 d . . . . .
F29 F 0.3585(5) 0.36199(12) 0.3464(3) 0.116(2) Uani 1 1 d . . . . .
F30 F 0.4505(5) 0.3753(2) 0.4271(3) 0.147(3) Uani 1 1 d . . . . .
F31 F 1.0829(17) 0.3919(8) 0.1892(7) 0.164(9) Uani 0.576(17) 1 d D U P I 1
F32 F 1.1197(8) 0.3692(4) 0.2728(7) 0.153(6) Uani 0.576(17) 1 d D U P I 1
F33 F 1.1554(16) 0.4279(6) 0.2664(12) 0.164(9) Uani 0.576(17) 1 d D U P I 1
F31B F 1.0637(19) 0.3835(6) 0.1950(8) 0.135(10) Uani 0.424(17) 1 d D U P I 2
F32B F 1.0972(12) 0.4355(5) 0.2083(9) 0.140(8) Uani 0.424(17) 1 d D U P I 2
F33B F 1.167(2) 0.4133(8) 0.2822(16) 0.144(10) Uani 0.424(17) 1 d D U P I 2
F34 F 0.8292(9) 0.47027(19) 0.4492(2) 0.170(4) Uani 1 1 d . . . . .
F35 F 0.8393(5) 0.41258(16) 0.4704(2) 0.1187(19) Uani 1 1 d . . . . .
F36 F 0.9788(6) 0.4434(3) 0.4578(3) 0.174(3) Uani 1 1 d . . . . .
F37 F 0.5130(3) 0.14132(11) 0.53617(17) 0.0676(10) Uani 1 1 d . . . . .
F38 F 0.6742(3) 0.16627(9) 0.54556(14) 0.0573(8) Uani 1 1 d . . . . .
F39 F 0.6229(3) 0.12446(11) 0.60998(13) 0.0672(10) Uani 1 1 d . . . . .
F40 F 0.7701(16) -0.0225(3) 0.5045(6) 0.087(6) Uani 0.515(16) 1 d . . P J 1
F41 F 0.778(2) 0.0084(6) 0.5881(8) 0.073(5) Uani 0.515(16) 1 d . . P J 1
F42 F 0.9105(7) 0.0112(3) 0.5244(4) 0.076(3) Uani 0.515(16) 1 d . . P J 1
F40B F 0.8390(16) -0.0147(5) 0.4969(6) 0.115(10) Uani 0.485(16) 1 d . . P J 2
F41B F 0.809(3) 0.0083(6) 0.5851(9) 0.096(9) Uani 0.485(16) 1 d . . P J 2
F42B F 0.6819(14) -0.0175(3) 0.5306(6) 0.090(4) Uani 0.485(16) 1 d . . P J 2
F43 F 0.4372(4) 0.01488(16) 0.4876(2) 0.1018(16) Uani 1 1 d . . . . .
F44 F 0.3290(5) -0.00311(14) 0.4218(2) 0.116(2) Uani 1 1 d . . . . .
F45 F 0.3004(5) 0.04826(14) 0.4640(3) 0.148(3) Uani 1 1 d . . . . .
F46 F 0.2774(3) 0.07042(14) 0.22666(18) 0.0826(12) Uani 1 1 d . . . . .
F47 F 0.3653(3) 0.12220(11) 0.22534(18) 0.0780(12) Uani 1 1 d . . . . .
F48 F 0.4318(3) 0.07510(11) 0.17985(14) 0.0668(10) Uani 1 1 d . . . . .
F49 F 1.0613(3) 0.07635(19) 0.4438(2) 0.1129(19) Uani 1 1 d . . . . .
F50 F 1.0614(3) 0.13425(15) 0.4206(3) 0.117(2) Uani 1 1 d . . . . .
F51 F 1.1559(3) 0.09641(13) 0.3696(2) 0.0843(13) Uani 1 1 d . . . . .
F52 F 0.9987(3) 0.05913(13) 0.17313(18) 0.0816(12) Uani 1 1 d . . . . .
F53 F 0.8279(3) 0.06779(10) 0.14897(14) 0.0625(9) Uani 1 1 d . . . . .
F54 F 0.9360(3) 0.11506(10) 0.15862(15) 0.0652(9) Uani 1 1 d . . . . .
O1 O 0.7557(3) 0.80974(8) 0.18621(13) 0.0346(7) Uani 1 1 d . . . . .
O2 O 0.8444(3) 0.87276(8) 0.21125(15) 0.0391(7) Uani 1 1 d . . . . .
O3 O 0.8016(3) 0.82445(8) 0.29549(14) 0.0372(7) Uani 1 1 d . . . . .
O4 O 0.6562(3) 0.86173(8) 0.24464(13) 0.0331(6) Uani 1 1 d . . . . .
O5 O 0.6793(2) 1.02277(8) 0.31812(14) 0.0320(6) Uani 1 1 d . . . . .
O6 O 0.8403(2) 0.99970(9) 0.25054(15) 0.0379(7) Uani 1 1 d . . . . .
O7 O 0.6521(3) 1.00724(8) 0.20736(14) 0.0357(7) Uani 1 1 d . . . . .
O8 O 0.7002(2) 0.95512(8) 0.28370(14) 0.0320(6) Uani 1 1 d . . . . .
O9 O 0.7528(3) 0.79421(8) 0.06353(13) 0.0360(7) Uani 1 1 d . . . . .
O10 O 0.6617(2) 0.72223(8) 0.05626(13) 0.0323(6) Uani 1 1 d . . . . .
O11 O 0.8914(2) 0.73559(9) 0.08682(13) 0.0314(6) Uani 1 1 d . . . . .
O12 O 0.8913(2) 0.74970(9) 0.21119(12) 0.0305(6) Uani 1 1 d . . . . .
O13 O 0.5580(3) 0.76871(9) 0.13653(16) 0.0397(7) Uani 1 1 d . . . . .
O14 O 0.6655(3) 0.74418(9) 0.24203(14) 0.0373(7) Uani 1 1 d . . . . .
O15 O 0.7355(2) 0.68948(7) 0.16300(13) 0.0285(6) Uani 1 1 d . . . . .
O16 O 0.7182(2) 0.61954(7) 0.17632(13) 0.0269(6) Uani 1 1 d . . . . .
O17 O 0.7853(2) 0.66189(8) 0.26488(12) 0.0284(6) Uani 1 1 d . . . . .
O18 O 0.5884(2) 0.65937(8) 0.23369(13) 0.0314(6) Uani 1 1 d . . . . .
O19 O 0.7477(2) 0.53280(7) 0.19102(14) 0.0292(6) Uani 1 1 d . . . . .
O20 O 0.6490(3) 0.49716(8) 0.11004(17) 0.0453(8) Uani 1 1 d . . . . .
O21 O 0.8597(3) 0.50267(8) 0.11278(14) 0.0370(7) Uani 1 1 d . . . . .
O22 O 0.7564(3) 0.46041(8) 0.18725(15) 0.0413(7) Uani 1 1 d . . . . .
O23 O 0.7177(3) 0.37901(9) 0.16334(15) 0.0487(9) Uani 1 1 d . . . . .
O24 O 0.5342(3) 0.41887(12) 0.19621(17) 0.0553(9) Uani 1 1 d . . . . .
O25 O 0.6072(3) 0.47087(8) 0.28101(17) 0.0436(8) Uani 1 1 d . . . . .
O26 O 0.5545(3) 0.39803(8) 0.31949(15) 0.0376(7) Uani 1 1 d . . . . .
O27 O 0.8855(3) 0.40812(11) 0.24166(18) 0.0511(9) Uani 1 1 d . . . . .
O28 O 0.7736(3) 0.43215(9) 0.34386(16) 0.0449(8) Uani 1 1 d . . . . .
O29 O 0.7313(3) 0.35591(8) 0.28534(14) 0.0357(7) Uani 1 1 d . . . . .
O30 O 0.7329(3) 0.34059(8) 0.39777(15) 0.0421(8) Uani 1 1 d . . . . .
O31 O 0.6753(3) 0.29039(8) 0.31904(16) 0.0402(7) Uani 1 1 d . . . . .
O32 O 0.8694(3) 0.30934(8) 0.33328(13) 0.0327(6) Uani 1 1 d . . . . .
O33 O 0.8048(2) 0.20364(9) 0.32289(13) 0.0349(7) Uani 1 1 d . . . . .
O34 O 0.6379(2) 0.19631(8) 0.25858(13) 0.0328(6) Uani 1 1 d . . . . .
O35 O 0.6215(3) 0.20576(8) 0.37062(14) 0.0354(7) Uani 1 1 d . . . . .
O36 O 0.6938(3) 0.14344(8) 0.33130(14) 0.0331(6) Uani 1 1 d . . . . .
O37 O 0.6661(2) 0.11482(8) 0.45048(13) 0.0308(6) Uani 1 1 d . . . . .
O38 O 0.7481(3) 0.04069(8) 0.43785(14) 0.0350(6) Uani 1 1 d . . . . .
O39 O 0.5350(2) 0.05778(8) 0.40845(14) 0.0345(6) Uani 1 1 d . . . . .
O40 O 0.5390(2) 0.08867(9) 0.29200(14) 0.0338(6) Uani 1 1 d . . . . .
O41 O 0.8693(2) 0.09388(8) 0.38356(14) 0.0356(7) Uani 1 1 d . . . . .
O42 O 0.7845(2) 0.08224(9) 0.26459(13) 0.0314(6) Uani 1 1 d . . . . .
Yb1 Yb 0.74044(2) 0.75165(2) 0.14376(2) 0.02202(4) Uani 1 1 d . . . . .
Yb2 Yb 0.69421(2) 0.41517(2) 0.25283(2) 0.02781(4) Uani 1 1 d . . . . .
Yb3 Yb 0.68808(2) 0.08216(2) 0.35961(2) 0.02411(4) Uani 1 1 d . . . . .
P1 P 0.76649(10) 0.84018(3) 0.23121(5) 0.0294(2) Uani 1 1 d . . . . .
P2 P 0.71651(9) 0.99770(3) 0.26899(5) 0.0307(2) Uani 1 1 d . . . . .
P3 P 0.70757(8) 0.65945(3) 0.20679(4) 0.02475(19) Uani 1 1 d . . . . .
P4 P 0.75444(10) 0.49580(3) 0.15237(5) 0.0315(2) Uani 1 1 d . . . . .
P5 P 0.74900(10) 0.32563(3) 0.33030(5) 0.0317(2) Uani 1 1 d . . . . .
P6 P 0.68938(8) 0.18388(3) 0.32190(5) 0.02572(19) 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
C1 C2 1.339(8) . ?
C1 C6 1.354(8) . ?
C1 O6 1.423(6) . ?
C2 C3 1.403(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.339(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.377(7) . ?
C7 C12 1.388(7) . ?
C7 O7 1.409(5) . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.355(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.353(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C22 1.364(6) . ?
C13 C14 1.399(6) . ?
C13 O8 1.419(5) . ?
C14 C15 1.362(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(7) . ?
C15 H15 0.9500 . ?
C16 C21 1.413(7) . ?
C16 C17 1.414(7) . ?
C17 C18 1.354(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(6) . ?
C22 C23 1.494(6) . ?
C23 C24 1.365(6) . ?
C23 C32 1.427(6) . ?
C24 O4 1.412(5) . ?
C24 C25 1.413(7) . ?
C25 C26 1.363(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(9) . ?
C26 H26 0.9500 . ?
C27 C32 1.424(8) . ?
C27 C28 1.438(7) . ?
C28 C29 1.337(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.408(8) . ?
C31 H31 0.9500 . ?
C33 C38 1.371(8) . ?
C33 C34 1.379(7) . ?
C33 O2 1.428(6) . ?
C34 C35 1.398(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.357(7) . ?
C39 C40 1.362(8) . ?
C39 O3 1.419(5) . ?
C40 C41 1.397(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.360(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.348(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 F13 1.287(9) . ?
C45 F14B 1.290(8) . ?
C45 F13B 1.294(9) . ?
C45 F14 1.295(9) . ?
C45 F15B 1.335(9) . ?
C45 F15 1.342(9) . ?
C45 C46 1.521(8) . ?
C46 O13 1.252(6) . ?
C46 C47 1.366(9) . ?
C47 C48 1.386(9) . ?
C47 H47 0.9500 . ?
C48 O14 1.233(5) . ?
C48 C49 1.542(8) . ?
C49 F17B 1.09(2) . ?
C49 F18 1.253(11) . ?
C49 F17 1.295(14) . ?
C49 F18B 1.32(2) . ?
C49 F16 1.400(14) . ?
C49 F16B 1.476(19) . ?
C50 F7 1.21(3) . ?
C50 F8B 1.282(18) . ?
C50 F9B 1.30(2) . ?
C50 F8 1.306(18) . ?
C50 F7B 1.37(2) . ?
C50 F9 1.38(2) . ?
C50 C51 1.534(6) . ?
C51 O11 1.241(5) . ?
C51 C52 1.387(6) . ?
C52 C53 1.386(6) . ?
C52 H52 0.9500 . ?
C53 O12 1.243(5) . ?
C53 C54 1.533(6) . ?
C54 F11 1.308(5) . ?
C54 F10 1.325(6) . ?
C54 F12 1.325(6) . ?
C55 F2 1.297(8) . ?
C55 F1 1.317(7) . ?
C55 F3 1.352(11) . ?
C55 C56 1.533(7) . ?
C56 O9 1.258(5) . ?
C56 C57 1.382(7) . ?
C57 C58 1.387(6) . ?
C57 H57 0.9500 . ?
C58 O10 1.243(5) . ?
C58 C59 1.545(7) . ?
C59 F6 1.308(7) . ?
C59 F4 1.316(6) . ?
C59 F5 1.339(7) . ?
C60 C61 1.360(6) . ?
C60 C65 1.379(6) . ?
C60 O17 1.417(5) . ?
C61 C62 1.382(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(7) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.374(7) . ?
C66 C71 1.380(6) . ?
C66 O18 1.415(5) . ?
C67 C68 1.390(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.376(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C81 1.360(6) . ?
C72 O16 1.412(5) . ?
C72 C73 1.414(6) . ?
C73 C74 1.367(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.423(8) . ?
C75 C80 1.431(6) . ?
C76 C77 1.361(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.413(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.427(6) . ?
C81 C82 1.501(5) . ?
C82 C91 1.368(5) . ?
C82 C83 1.424(6) . ?
C83 C84 1.409(6) . ?
C83 C88 1.441(6) . ?
C84 C85 1.365(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.404(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.358(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.415(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.406(7) . ?
C89 C90 1.369(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.410(6) . ?
C90 H90 0.9500 . ?
C91 O19 1.410(5) . ?
C92 C97 1.366(12) . ?
C92 C93 1.385(11) . ?
C92 O20 1.414(6) . ?
C93 C94 1.393(12) . ?
C93 H93 0.9500 . ?
C94 C95 1.363(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.407(13) . ?
C95 H95 0.9500 . ?
C96 C97 1.387(12) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C92B C93B 1.336(15) . ?
C92B O20 1.414(6) . ?
C92B C97B 1.421(17) . ?
C93B C94B 1.354(18) . ?
C93B H93B 0.9500 . ?
C94B C95B 1.364(19) . ?
C94B H94B 0.9500 . ?
C95B C96B 1.350(19) . ?
C95B H95B 0.9500 . ?
C96B C97B 1.40(2) . ?
C96B H96B 0.9500 . ?
C97B H97B 0.9500 . ?
C98 C103 1.364(7) . ?
C98 C99 1.370(7) . ?
C98 O21 1.423(5) . ?
C99 C100 1.406(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.332(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.356(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.392(7) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 F19B 1.08(3) . ?
C104 F20B 1.23(3) . ?
C104 F19 1.268(13) . ?
C104 F20 1.296(12) . ?
C104 F21 1.473(15) . ?
C104 C105 1.533(10) . ?
C104 F21B 1.56(2) . ?
C105 O23 1.255(7) . ?
C105 C106 1.369(11) . ?
C106 C107 1.369(11) . ?
C106 H106 0.9500 . ?
C107 O24 1.251(7) . ?
C107 C108 1.545(12) . ?
C108 F23 1.296(10) . ?
C108 F22B 1.299(8) . ?
C108 F24 1.320(10) . ?
C108 F24B 1.324(9) . ?
C108 F22 1.332(10) . ?
C108 F23B 1.335(10) . ?
C109 F25B 1.19(2) . ?
C109 F26B 1.232(18) . ?
C109 F25 1.242(10) . ?
C109 F26 1.299(9) . ?
C109 F27 1.373(11) . ?
C109 F27B 1.46(3) . ?
C109 C110 1.540(7) . ?
C110 O25 1.241(6) . ?
C110 C111 1.391(7) . ?
C111 C112 1.392(7) . ?
C111 H111 0.9500 . ?
C112 O26 1.245(6) . ?
C112 C113 1.525(7) . ?
C113 F30 1.310(8) . ?
C113 F29 1.311(8) . ?
C113 F28 1.313(7) . ?
C114 F31 1.320(11) . ?
C114 F33 1.330(11) . ?
C114 F33B 1.332(11) . ?
C114 F31B 1.343(11) . ?
C114 F32 1.414(10) . ?
C114 F32B 1.448(11) . ?
C114 C115 1.528(12) . ?
C115 O27 1.229(7) . ?
C115 C116 1.384(11) . ?
C116 C117 1.351(10) . ?
C116 H116 0.9500 . ?
C117 O28 1.265(7) . ?
C117 C118 1.524(9) . ?
C118 F34 1.237(10) . ?
C118 F35 1.280(8) . ?
C118 F36 1.346(10) . ?
C119 C124 1.321(13) . ?
C119 O30 1.414(6) . ?
C119 C120 1.440(12) . ?
C120 C121 1.405(12) . ?
C120 H120 0.9500 . ?
C121 C122 1.399(16) . ?
C121 H121 0.9500 . ?
C122 C123 1.348(15) . ?
C122 H122 0.9500 . ?
C123 C124 1.415(12) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C219 C220 1.320(13) . ?
C219 O30 1.414(6) . ?
C219 C224 1.446(15) . ?
C220 C221 1.412(15) . ?
C220 H220 0.9500 . ?
C221 C222 1.414(19) . ?
C221 H221 0.9500 . ?
C222 C223 1.346(17) . ?
C222 H222 0.9500 . ?
C223 C224 1.409(15) . ?
C223 H223 0.9500 . ?
C224 H224 0.9500 . ?
C125 C126 1.365(7) . ?
C125 C130 1.365(8) . ?
C125 O31 1.413(6) . ?
C126 C127 1.391(9) . ?
C126 H126 0.9500 . ?
C127 C128 1.385(10) . ?
C127 H127 0.9500 . ?
C128 C129 1.379(11) . ?
C128 H128 0.9500 . ?
C129 C130 1.377(10) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C140 1.372(6) . ?
C131 C132 1.408(6) . ?
C131 O32 1.414(5) . ?
C132 C133 1.356(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.415(7) . ?
C133 H133 0.9500 . ?
C134 C135 1.416(6) . ?
C134 C139 1.421(6) . ?
C135 C136 1.359(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.410(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.370(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.421(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.429(5) . ?
C140 C141 1.486(5) . ?
C141 C150 1.364(5) . ?
C141 C142 1.423(5) . ?
C142 C147 1.426(5) . ?
C142 C143 1.429(6) . ?
C143 C144 1.376(7) . ?
C143 H143 0.9500 . ?
C144 C145 1.404(8) . ?
C144 H144 0.9500 . ?
C145 C146 1.359(8) . ?
C145 H145 0.9500 . ?
C146 C147 1.413(6) . ?
C146 H146 0.9500 . ?
C147 C148 1.406(6) . ?
C148 C149 1.362(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.409(5) . ?
C149 H149 0.9500 . ?
C150 O33 1.402(5) . ?
C151 C156 1.370(7) . ?
C151 C152 1.372(7) . ?
C151 O34 1.416(5) . ?
C152 C153 1.392(8) . ?
C152 H152 0.9500 . ?
C153 C154 1.355(10) . ?
C153 H153 0.9500 . ?
C154 C155 1.385(9) . ?
C154 H154 0.9500 . ?
C155 C156 1.381(8) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 C162 1.354(7) . ?
C157 C158 1.371(6) . ?
C157 O35 1.417(5) . ?
C158 C159 1.392(8) . ?
C158 H158 0.9500 . ?
C159 C160 1.361(9) . ?
C159 H159 0.9500 . ?
C160 C161 1.384(8) . ?
C160 H160 0.9500 . ?
C161 C162 1.372(7) . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
C163 F37 1.317(6) . ?
C163 F38 1.330(6) . ?
C163 F39 1.334(6) . ?
C163 C164 1.535(6) . ?
C164 O37 1.247(5) . ?
C164 C165 1.394(6) . ?
C165 C166 1.386(7) . ?
C165 H165 0.9500 . ?
C166 O38 1.242(5) . ?
C166 C167 1.546(7) . ?
C167 F40 1.188(11) . ?
C167 F40B 1.214(13) . ?
C167 F41B 1.24(2) . ?
C167 F41 1.281(19) . ?
C167 F42 1.500(12) . ?
C167 F42B 1.535(15) . ?
C168 F45 1.246(6) . ?
C168 F44 1.307(6) . ?
C168 F43 1.313(7) . ?
C168 C169 1.530(6) . ?
C169 O39 1.233(5) . ?
C169 C170 1.396(7) . ?
C170 C171 1.383(7) . ?
C170 H170 0.9500 . ?
C171 O40 1.251(5) . ?
C171 C172 1.537(6) . ?
C172 F48 1.315(6) . ?
C172 F47 1.320(7) . ?
C172 F46 1.334(6) . ?
C173 F51 1.309(7) . ?
C173 F50 1.310(7) . ?
C173 F49 1.312(8) . ?
C173 C174 1.538(7) . ?
C174 O41 1.244(5) . ?
C174 C175 1.374(7) . ?
C175 C176 1.398(6) . ?
C175 H175 0.9500 . ?
C176 O42 1.244(5) . ?
C176 C177 1.530(6) . ?
C177 F53 1.307(6) . ?
C177 F54 1.327(7) . ?
C177 F52 1.352(6) . ?
O1 P1 1.459(3) . ?
O1 Yb1 2.272(3) . ?
O2 P1 1.559(3) . ?
O3 P1 1.543(3) . ?
O4 P1 1.565(3) . ?
O5 P2 1.460(3) . ?
O5 Yb3 2.302(3) 1_565 ?
O6 P2 1.549(3) . ?
O7 P2 1.561(3) . ?
O8 P2 1.566(3) . ?
O9 Yb1 2.305(3) . ?
O10 Yb1 2.340(3) . ?
O11 Yb1 2.280(3) . ?
O12 Yb1 2.306(3) . ?
O13 Yb1 2.282(3) . ?
O14 Yb1 2.325(3) . ?
O15 P3 1.469(3) . ?
O15 Yb1 2.259(3) . ?
O16 P3 1.575(3) . ?
O17 P3 1.550(3) . ?
O18 P3 1.555(3) . ?
O19 P4 1.563(3) . ?
O20 P4 1.550(4) . ?
O21 P4 1.557(3) . ?
O22 P4 1.469(3) . ?
O22 Yb2 2.278(3) . ?
O23 Yb2 2.337(3) . ?
O24 Yb2 2.264(3) . ?
O25 Yb2 2.332(3) . ?
O26 Yb2 2.309(3) . ?
O27 Yb2 2.332(4) . ?
O28 Yb2 2.246(3) . ?
O29 P5 1.463(3) . ?
O29 Yb2 2.271(3) . ?
O30 P5 1.560(3) . ?
O31 P5 1.556(3) . ?
O32 P5 1.562(3) . ?
O33 P6 1.558(3) . ?
O34 P6 1.550(3) . ?
O35 P6 1.550(3) . ?
O36 P6 1.459(3) . ?
O36 Yb3 2.273(3) . ?
O37 Yb3 2.293(3) . ?
O38 Yb3 2.345(3) . ?
O39 Yb3 2.306(3) . ?
O40 Yb3 2.302(3) . ?
O41 Yb3 2.272(3) . ?
O42 Yb3 2.365(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.5(5) . . ?
C2 C1 O6 115.8(5) . . ?
C6 C1 O6 122.6(4) . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.9(6) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C12 122.8(5) . . ?
C8 C7 O7 122.5(4) . . ?
C12 C7 O7 114.6(4) . . ?
C7 C8 C9 117.3(6) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 123.0(6) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C7 116.8(6) . . ?
C11 C12 H12 121.6 . . ?
C7 C12 H12 121.6 . . ?
C22 C13 C14 124.1(4) . . ?
C22 C13 O8 117.7(4) . . ?
C14 C13 O8 118.1(4) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C21 119.5(4) . . ?
C15 C16 C17 121.3(5) . . ?
C21 C16 C17 119.2(5) . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 118.0(4) . . ?
C16 C21 C22 119.7(4) . . ?
C20 C21 C22 122.3(5) . . ?
C13 C22 C21 117.3(4) . . ?
C13 C22 C23 123.2(4) . . ?
C21 C22 C23 119.5(4) . . ?
C24 C23 C32 118.2(4) . . ?
C24 C23 C22 120.7(4) . . ?
C32 C23 C22 121.0(4) . . ?
C23 C24 O4 115.5(4) . . ?
C23 C24 C25 123.4(4) . . ?
O4 C24 C25 120.9(4) . . ?
C26 C25 C24 117.4(5) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C25 C26 C27 122.5(5) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C32 120.1(4) . . ?
C26 C27 C28 122.7(7) . . ?
C32 C27 C28 117.2(7) . . ?
C29 C28 C27 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 121.2(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 120.0(5) . . ?
C31 C32 C23 121.5(5) . . ?
C27 C32 C23 118.5(5) . . ?
C38 C33 C34 122.8(5) . . ?
C38 C33 O2 116.5(5) . . ?
C34 C33 O2 120.6(5) . . ?
C33 C34 C35 117.6(6) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.0(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 118.4(6) . . ?
C33 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C44 C39 C40 122.8(5) . . ?
C44 C39 O3 118.7(5) . . ?
C40 C39 O3 118.4(4) . . ?
C39 C40 C41 117.5(6) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 121.0(7) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.9(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.9(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 118.0(6) . . ?
C39 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
F14B C45 F13B 108.5(8) . . ?
F13 C45 F14 107.8(9) . . ?
F14B C45 F15B 104.3(8) . . ?
F13B C45 F15B 104.9(8) . . ?
F13 C45 F15 105.5(8) . . ?
F14 C45 F15 105.3(8) . . ?
F13 C45 C46 111.8(8) . . ?
F14B C45 C46 118.2(9) . . ?
F13B C45 C46 111.5(10) . . ?
F14 C45 C46 116.4(9) . . ?
F15B C45 C46 108.4(7) . . ?
F15 C45 C46 109.3(8) . . ?
O13 C46 C47 128.0(5) . . ?
O13 C46 C45 113.8(5) . . ?
C47 C46 C45 118.2(5) . . ?
C46 C47 C48 121.3(5) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
O14 C48 C47 126.2(5) . . ?
O14 C48 C49 114.4(5) . . ?
C47 C48 C49 119.3(5) . . ?
F18 C49 F17 113.1(13) . . ?
F17B C49 F18B 108(2) . . ?
F18 C49 F16 105.0(11) . . ?
F17 C49 F16 102.8(8) . . ?
F17B C49 F16B 110.0(16) . . ?
F18B C49 F16B 101.4(18) . . ?
F17B C49 C48 119.2(14) . . ?
F18 C49 C48 114.8(6) . . ?
F17 C49 C48 111.5(7) . . ?
F18B C49 C48 107.1(15) . . ?
F16 C49 C48 108.5(8) . . ?
F16B C49 C48 109.8(9) . . ?
F8B C50 F9B 114.6(18) . . ?
F7 C50 F8 110(2) . . ?
F8B C50 F7B 104.6(15) . . ?
F9B C50 F7B 100(2) . . ?
F7 C50 F9 110.7(17) . . ?
F8 C50 F9 99.5(18) . . ?
F7 C50 C51 112.4(15) . . ?
F8B C50 C51 112.4(10) . . ?
F9B C50 C51 114.8(11) . . ?
F8 C50 C51 113.9(10) . . ?
F7B C50 C51 108.6(11) . . ?
F9 C50 C51 109.7(13) . . ?
O11 C51 C52 128.2(4) . . ?
O11 C51 C50 113.0(4) . . ?
C52 C51 C50 118.8(4) . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
O12 C53 C52 127.0(4) . . ?
O12 C53 C54 114.4(3) . . ?
C52 C53 C54 118.5(4) . . ?
F11 C54 F10 108.4(4) . . ?
F11 C54 F12 106.9(4) . . ?
F10 C54 F12 105.9(4) . . ?
F11 C54 C53 111.8(4) . . ?
F10 C54 C53 109.8(4) . . ?
F12 C54 C53 113.7(4) . . ?
F2 C55 F1 110.1(6) . . ?
F2 C55 F3 105.7(7) . . ?
F1 C55 F3 105.6(7) . . ?
F2 C55 C56 112.1(6) . . ?
F1 C55 C56 113.9(6) . . ?
F3 C55 C56 109.0(6) . . ?
O9 C56 C57 128.2(4) . . ?
O9 C56 C55 112.9(4) . . ?
C57 C56 C55 118.8(4) . . ?
C56 C57 C58 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
O10 C58 C57 128.1(4) . . ?
O10 C58 C59 113.6(4) . . ?
C57 C58 C59 118.3(4) . . ?
F6 C59 F4 110.0(5) . . ?
F6 C59 F5 105.4(5) . . ?
F4 C59 F5 106.4(5) . . ?
F6 C59 C58 110.8(5) . . ?
F4 C59 C58 113.4(4) . . ?
F5 C59 C58 110.4(4) . . ?
C61 C60 C65 122.9(4) . . ?
C61 C60 O17 123.7(4) . . ?
C65 C60 O17 113.4(4) . . ?
C60 C61 C62 118.5(4) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C61 C62 C63 120.6(4) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 118.9(4) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 121.5(5) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C60 C65 C64 117.6(4) . . ?
C60 C65 H65 121.2 . . ?
C64 C65 H65 121.2 . . ?
C67 C66 C71 123.4(4) . . ?
C67 C66 O18 115.3(4) . . ?
C71 C66 O18 121.2(4) . . ?
C66 C67 C68 117.8(5) . . ?
C66 C67 H67 121.1 . . ?
C68 C67 H67 121.1 . . ?
C69 C68 C67 120.3(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 120.7(5) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C66 C71 C70 117.7(4) . . ?
C66 C71 H71 121.2 . . ?
C70 C71 H71 121.2 . . ?
C81 C72 O16 119.2(3) . . ?
C81 C72 C73 123.2(4) . . ?
O16 C72 C73 117.6(4) . . ?
C74 C73 C72 118.3(4) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
C73 C74 C75 121.3(4) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C76 122.1(5) . . ?
C74 C75 C80 120.0(4) . . ?
C76 C75 C80 117.9(5) . . ?
C77 C76 C75 121.3(6) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 120.5(5) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 120.5(6) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.9(5) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C79 C80 C81 122.7(4) . . ?
C79 C80 C75 118.9(4) . . ?
C81 C80 C75 118.4(4) . . ?
C72 C81 C80 118.8(4) . . ?
C72 C81 C82 120.8(4) . . ?
C80 C81 C82 120.4(4) . . ?
C91 C82 C83 118.4(4) . . ?
C91 C82 C81 121.0(4) . . ?
C83 C82 C81 120.6(3) . . ?
C84 C83 C82 123.2(4) . . ?
C84 C83 C88 117.8(4) . . ?
C82 C83 C88 118.9(4) . . ?
C85 C84 C83 121.5(5) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C84 C85 C86 120.2(5) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C87 C86 C85 120.7(5) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C86 C87 C88 120.7(5) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
C89 C88 C87 122.0(4) . . ?
C89 C88 C83 119.0(4) . . ?
C87 C88 C83 119.0(4) . . ?
C90 C89 C88 121.9(4) . . ?
C90 C89 H89 119.0 . . ?
C88 C89 H89 119.0 . . ?
C89 C90 C91 117.8(4) . . ?
C89 C90 H90 121.1 . . ?
C91 C90 H90 121.1 . . ?
C82 C91 O19 118.8(3) . . ?
C82 C91 C90 123.8(4) . . ?
O19 C91 C90 117.3(4) . . ?
C97 C92 C93 122.9(6) . . ?
C97 C92 O20 111.0(6) . . ?
C93 C92 O20 126.0(6) . . ?
C92 C93 C94 119.2(8) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C95 C94 C93 119.2(9) . . ?
C95 C94 H94 120.4 . . ?
C93 C94 H94 120.4 . . ?
C94 C95 C96 120.5(8) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C97 C96 C95 120.8(9) . . ?
C97 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C92 C97 C96 117.3(9) . . ?
C92 C97 H97 121.3 . . ?
C96 C97 H97 121.3 . . ?
C93B C92B O20 111.4(7) . . ?
C93B C92B C97B 121.6(9) . . ?
O20 C92B C97B 126.6(7) . . ?
C92B C93B C94B 118.7(12) . . ?
C92B C93B H93B 120.7 . . ?
C94B C93B H93B 120.7 . . ?
C93B C94B C95B 122.0(13) . . ?
C93B C94B H94B 119.0 . . ?
C95B C94B H94B 119.0 . . ?
C96B C95B C94B 120.7(13) . . ?
C96B C95B H95B 119.7 . . ?
C94B C95B H95B 119.7 . . ?
C95B C96B C97B 119.4(13) . . ?
C95B C96B H96B 120.3 . . ?
C97B C96B H96B 120.3 . . ?
C96B C97B C92B 117.5(13) . . ?
C96B C97B H97B 121.3 . . ?
C92B C97B H97B 121.3 . . ?
C103 C98 C99 122.6(5) . . ?
C103 C98 O21 115.4(4) . . ?
C99 C98 O21 122.0(5) . . ?
C98 C99 C100 116.0(7) . . ?
C98 C99 H99 122.0 . . ?
C100 C99 H99 122.0 . . ?
C101 C100 C99 122.5(7) . . ?
C101 C100 H100 118.8 . . ?
C99 C100 H100 118.8 . . ?
C100 C101 C102 120.3(6) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C101 C102 C103 120.0(7) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C98 C103 C102 118.7(5) . . ?
C98 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
F19B C104 F20B 139(3) . . ?
F19 C104 F20 111.8(10) . . ?
F19 C104 F21 99.9(10) . . ?
F20 C104 F21 99.9(12) . . ?
F19B C104 C105 112.3(12) . . ?
F20B C104 C105 103.3(16) . . ?
F19 C104 C105 118.2(10) . . ?
F20 C104 C105 112.8(7) . . ?
F21 C104 C105 112.0(6) . . ?
F19B C104 F21B 100(2) . . ?
F20B C104 F21B 94.4(18) . . ?
C105 C104 F21B 98.1(10) . . ?
O23 C105 C106 127.5(6) . . ?
O23 C105 C104 114.8(7) . . ?
C106 C105 C104 117.7(7) . . ?
C105 C106 C107 121.0(5) . . ?
C105 C106 H106 119.5 . . ?
C107 C106 H106 119.5 . . ?
O24 C107 C106 127.4(6) . . ?
O24 C107 C108 111.6(6) . . ?
C106 C107 C108 121.0(6) . . ?
F23 C108 F24 110.5(10) . . ?
F22B C108 F24B 109.8(8) . . ?
F23 C108 F22 109.7(10) . . ?
F24 C108 F22 106.7(9) . . ?
F22B C108 F23B 107.7(7) . . ?
F24B C108 F23B 107.9(9) . . ?
F23 C108 C107 112.5(9) . . ?
F22B C108 C107 113.1(8) . . ?
F24 C108 C107 108.4(8) . . ?
F24B C108 C107 108.7(7) . . ?
F22 C108 C107 108.8(9) . . ?
F23B C108 C107 109.6(7) . . ?
F25B C109 F26B 110.8(19) . . ?
F25 C109 F26 110.5(10) . . ?
F25 C109 F27 105.5(9) . . ?
F26 C109 F27 102.7(7) . . ?
F25B C109 F27B 105(2) . . ?
F26B C109 F27B 96.5(16) . . ?
F25B C109 C110 117.1(12) . . ?
F26B C109 C110 119.1(9) . . ?
F25 C109 C110 114.6(6) . . ?
F26 C109 C110 114.4(5) . . ?
F27 C109 C110 108.1(6) . . ?
F27B C109 C110 104.5(8) . . ?
O25 C110 C111 128.8(4) . . ?
O25 C110 C109 114.8(4) . . ?
C111 C110 C109 116.4(4) . . ?
C110 C111 C112 120.9(5) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
O26 C112 C111 128.1(4) . . ?
O26 C112 C113 114.3(4) . . ?
C111 C112 C113 117.7(4) . . ?
F30 C113 F29 106.2(6) . . ?
F30 C113 F28 108.3(6) . . ?
F29 C113 F28 104.8(6) . . ?
F30 C113 C112 111.0(5) . . ?
F29 C113 C112 111.1(5) . . ?
F28 C113 C112 115.1(5) . . ?
F31 C114 F33 117.3(17) . . ?
F33B C114 F31B 135(2) . . ?
F31 C114 F32 94.7(16) . . ?
F33 C114 F32 102.7(13) . . ?
F33B C114 F32B 89.1(16) . . ?
F31B C114 F32B 87.0(16) . . ?
F31 C114 C115 119.4(11) . . ?
F33 C114 C115 111.5(14) . . ?
F33B C114 C115 115(2) . . ?
F31B C114 C115 109.3(11) . . ?
F32 C114 C115 107.7(8) . . ?
F32B C114 C115 103.6(9) . . ?
O27 C115 C116 126.4(6) . . ?
O27 C115 C114 115.6(7) . . ?
C116 C115 C114 118.0(6) . . ?
C117 C116 C115 122.1(6) . . ?
C117 C116 H116 119.0 . . ?
C115 C116 H116 119.0 . . ?
O28 C117 C116 127.1(6) . . ?
O28 C117 C118 113.3(6) . . ?
C116 C117 C118 119.6(6) . . ?
F34 C118 F35 114.1(9) . . ?
F34 C118 F36 104.7(7) . . ?
F35 C118 F36 101.2(7) . . ?
F34 C118 C117 113.8(6) . . ?
F35 C118 C117 111.3(5) . . ?
F36 C118 C117 110.6(8) . . ?
C124 C119 O30 125.6(6) . . ?
C124 C119 C120 124.4(7) . . ?
O30 C119 C120 109.8(6) . . ?
C121 C120 C119 115.0(10) . . ?
C121 C120 H120 122.5 . . ?
C119 C120 H120 122.5 . . ?
C122 C121 C120 120.6(10) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C123 C122 C121 121.2(9) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 120.2(11) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C119 C124 C123 118.7(10) . . ?
C119 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
C220 C219 O30 126.6(8) . . ?
C220 C219 C224 121.4(9) . . ?
O30 C219 C224 112.0(6) . . ?
C219 C220 C221 121.9(13) . . ?
C219 C220 H220 119.0 . . ?
C221 C220 H220 119.0 . . ?
C220 C221 C222 116.3(12) . . ?
C220 C221 H221 121.9 . . ?
C222 C221 H221 121.9 . . ?
C223 C222 C221 123.3(12) . . ?
C223 C222 H222 118.3 . . ?
C221 C222 H222 118.3 . . ?
C222 C223 C224 119.7(13) . . ?
C222 C223 H223 120.2 . . ?
C224 C223 H223 120.2 . . ?
C223 C224 C219 117.3(11) . . ?
C223 C224 H224 121.4 . . ?
C219 C224 H224 121.4 . . ?
C126 C125 C130 122.9(5) . . ?
C126 C125 O31 117.9(4) . . ?
C130 C125 O31 118.9(5) . . ?
C125 C126 C127 118.6(5) . . ?
C125 C126 H126 120.7 . . ?
C127 C126 H126 120.7 . . ?
C128 C127 C126 119.8(6) . . ?
C128 C127 H127 120.1 . . ?
C126 C127 H127 120.1 . . ?
C129 C128 C127 119.4(7) . . ?
C129 C128 H128 120.3 . . ?
C127 C128 H128 120.3 . . ?
C130 C129 C128 121.2(6) . . ?
C130 C129 H129 119.4 . . ?
C128 C129 H129 119.4 . . ?
C125 C130 C129 118.0(6) . . ?
C125 C130 H130 121.0 . . ?
C129 C130 H130 121.0 . . ?
C140 C131 C132 123.4(4) . . ?
C140 C131 O32 116.8(3) . . ?
C132 C131 O32 119.8(4) . . ?
C133 C132 C131 118.7(4) . . ?
C133 C132 H132 120.7 . . ?
C131 C132 H132 120.7 . . ?
C132 C133 C134 121.5(4) . . ?
C132 C133 H133 119.2 . . ?
C134 C133 H133 119.2 . . ?
C133 C134 C135 121.8(4) . . ?
C133 C134 C139 119.0(4) . . ?
C135 C134 C139 119.3(5) . . ?
C136 C135 C134 120.1(5) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C137 121.4(4) . . ?
C135 C136 H136 119.3 . . ?
C137 C136 H136 119.3 . . ?
C138 C137 C136 119.9(5) . . ?
C138 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C137 C138 C139 120.4(5) . . ?
C137 C138 H138 119.8 . . ?
C139 C138 H138 119.8 . . ?
C134 C139 C138 119.0(4) . . ?
C134 C139 C140 119.6(4) . . ?
C138 C139 C140 121.4(4) . . ?
C131 C140 C139 117.8(3) . . ?
C131 C140 C141 121.0(3) . . ?
C139 C140 C141 121.2(3) . . ?
C150 C141 C142 118.4(3) . . ?
C150 C141 C140 120.4(4) . . ?
C142 C141 C140 121.2(3) . . ?
C141 C142 C147 119.6(4) . . ?
C141 C142 C143 121.6(4) . . ?
C147 C142 C143 118.7(4) . . ?
C144 C143 C142 120.2(5) . . ?
C144 C143 H143 119.9 . . ?
C142 C143 H143 119.9 . . ?
C143 C144 C145 120.6(5) . . ?
C143 C144 H144 119.7 . . ?
C145 C144 H144 119.7 . . ?
C146 C145 C144 120.3(5) . . ?
C146 C145 H145 119.9 . . ?
C144 C145 H145 119.9 . . ?
C145 C146 C147 121.6(4) . . ?
C145 C146 H146 119.2 . . ?
C147 C146 H146 119.2 . . ?
C148 C147 C146 123.1(4) . . ?
C148 C147 C142 118.3(4) . . ?
C146 C147 C142 118.6(4) . . ?
C149 C148 C147 122.4(4) . . ?
C149 C148 H148 118.8 . . ?
C147 C148 H148 118.8 . . ?
C148 C149 C150 117.9(4) . . ?
C148 C149 H149 121.0 . . ?
C150 C149 H149 121.0 . . ?
C141 C150 O33 115.1(3) . . ?
C141 C150 C149 123.3(4) . . ?
O33 C150 C149 121.6(4) . . ?
C156 C151 C152 123.2(5) . . ?
C156 C151 O34 119.5(4) . . ?
C152 C151 O34 117.2(4) . . ?
C151 C152 C153 117.6(6) . . ?
C151 C152 H152 121.2 . . ?
C153 C152 H152 121.2 . . ?
C154 C153 C152 121.0(6) . . ?
C154 C153 H153 119.5 . . ?
C152 C153 H153 119.5 . . ?
C153 C154 C155 119.7(5) . . ?
C153 C154 H154 120.1 . . ?
C155 C154 H154 120.1 . . ?
C156 C155 C154 121.0(6) . . ?
C156 C155 H155 119.5 . . ?
C154 C155 H155 119.5 . . ?
C151 C156 C155 117.4(5) . . ?
C151 C156 H156 121.3 . . ?
C155 C156 H156 121.3 . . ?
C162 C157 C158 122.2(4) . . ?
C162 C157 O35 123.0(4) . . ?
C158 C157 O35 114.7(4) . . ?
C157 C158 C159 117.5(5) . . ?
C157 C158 H158 121.2 . . ?
C159 C158 H158 121.2 . . ?
C160 C159 C158 121.3(5) . . ?
C160 C159 H159 119.3 . . ?
C158 C159 H159 119.3 . . ?
C159 C160 C161 119.3(5) . . ?
C159 C160 H160 120.4 . . ?
C161 C160 H160 120.4 . . ?
C162 C161 C160 120.1(6) . . ?
C162 C161 H161 120.0 . . ?
C160 C161 H161 120.0 . . ?
C157 C162 C161 119.6(5) . . ?
C157 C162 H162 120.2 . . ?
C161 C162 H162 120.2 . . ?
F37 C163 F38 108.0(4) . . ?
F37 C163 F39 107.2(4) . . ?
F38 C163 F39 106.4(4) . . ?
F37 C163 C164 110.6(4) . . ?
F38 C163 C164 110.7(4) . . ?
F39 C163 C164 113.7(4) . . ?
O37 C164 C165 128.7(4) . . ?
O37 C164 C163 113.6(4) . . ?
C165 C164 C163 117.7(4) . . ?
C166 C165 C164 121.6(4) . . ?
C166 C165 H165 119.2 . . ?
C164 C165 H165 119.2 . . ?
O38 C166 C165 128.7(4) . . ?
O38 C166 C167 113.5(4) . . ?
C165 C166 C167 117.8(4) . . ?
F40B C167 F41B 118.3(16) . . ?
F40 C167 F41 117.1(13) . . ?
F40 C167 F42 103.0(11) . . ?
F41 C167 F42 99.1(13) . . ?
F40B C167 F42B 95.0(12) . . ?
F41B C167 F42B 99.4(14) . . ?
F40 C167 C166 117.6(7) . . ?
F40B C167 C166 116.0(7) . . ?
F41B C167 C166 119.2(12) . . ?
F41 C167 C166 113.1(11) . . ?
F42 C167 C166 103.1(6) . . ?
F42B C167 C166 101.2(6) . . ?
F45 C168 F44 108.9(6) . . ?
F45 C168 F43 109.3(6) . . ?
F44 C168 F43 100.3(5) . . ?
F45 C168 C169 112.6(4) . . ?
F44 C168 C169 112.3(4) . . ?
F43 C168 C169 112.7(4) . . ?
O39 C169 C170 127.0(4) . . ?
O39 C169 C168 114.9(4) . . ?
C170 C169 C168 118.1(4) . . ?
C171 C170 C169 119.8(4) . . ?
C171 C170 H170 120.1 . . ?
C169 C170 H170 120.1 . . ?
O40 C171 C170 128.4(4) . . ?
O40 C171 C172 113.2(4) . . ?
C170 C171 C172 118.4(4) . . ?
F48 C172 F47 106.4(5) . . ?
F48 C172 F46 107.4(4) . . ?
F47 C172 F46 106.8(4) . . ?
F48 C172 C171 111.5(4) . . ?
F47 C172 C171 111.2(4) . . ?
F46 C172 C171 113.2(5) . . ?
F51 C173 F50 105.8(5) . . ?
F51 C173 F49 106.5(5) . . ?
F50 C173 F49 108.4(6) . . ?
F51 C173 C174 114.4(5) . . ?
F50 C173 C174 110.4(5) . . ?
F49 C173 C174 111.1(5) . . ?
O41 C174 C175 128.3(4) . . ?
O41 C174 C173 113.4(4) . . ?
C175 C174 C173 118.4(4) . . ?
C174 C175 C176 121.0(4) . . ?
C174 C175 H175 119.5 . . ?
C176 C175 H175 119.5 . . ?
O42 C176 C175 127.2(4) . . ?
O42 C176 C177 115.8(4) . . ?
C175 C176 C177 117.0(4) . . ?
F53 C177 F54 108.6(4) . . ?
F53 C177 F52 106.8(5) . . ?
F54 C177 F52 107.2(4) . . ?
F53 C177 C176 112.8(4) . . ?
F54 C177 C176 110.6(4) . . ?
F52 C177 C176 110.7(4) . . ?
P1 O1 Yb1 162.14(19) . . ?
C33 O2 P1 124.5(3) . . ?
C39 O3 P1 125.4(3) . . ?
C24 O4 P1 125.2(3) . . ?
P2 O5 Yb3 146.32(19) . 1_565 ?
C1 O6 P2 125.7(3) . . ?
C7 O7 P2 128.8(3) . . ?
C13 O8 P2 122.6(2) . . ?
C56 O9 Yb1 133.8(3) . . ?
C58 O10 Yb1 133.7(3) . . ?
C51 O11 Yb1 136.1(3) . . ?
C53 O12 Yb1 136.2(2) . . ?
C46 O13 Yb1 135.2(3) . . ?
C48 O14 Yb1 135.7(3) . . ?
P3 O15 Yb1 147.31(18) . . ?
C72 O16 P3 118.9(2) . . ?
C60 O17 P3 128.9(3) . . ?
C66 O18 P3 126.4(3) . . ?
C91 O19 P4 124.4(3) . . ?
C92B O20 P4 124.4(3) . . ?
C92 O20 P4 124.4(3) . . ?
C98 O21 P4 126.7(3) . . ?
P4 O22 Yb2 157.3(2) . . ?
C105 O23 Yb2 134.3(4) . . ?
C107 O24 Yb2 136.9(5) . . ?
C110 O25 Yb2 132.2(3) . . ?
C112 O26 Yb2 133.7(3) . . ?
C115 O27 Yb2 134.7(4) . . ?
C117 O28 Yb2 135.7(4) . . ?
P5 O29 Yb2 156.6(2) . . ?
C219 O30 P5 124.1(3) . . ?
C119 O30 P5 124.1(3) . . ?
C125 O31 P5 124.9(3) . . ?
C131 O32 P5 123.3(3) . . ?
C150 O33 P6 129.8(3) . . ?
C151 O34 P6 124.3(3) . . ?
C157 O35 P6 125.3(3) . . ?
P6 O36 Yb3 171.5(2) . . ?
C164 O37 Yb3 132.1(3) . . ?
C166 O38 Yb3 131.5(3) . . ?
C169 O39 Yb3 135.5(3) . . ?
C171 O40 Yb3 134.0(3) . . ?
C174 O41 Yb3 136.2(3) . . ?
C176 O42 Yb3 133.7(3) . . ?
O15 Yb1 O1 145.68(11) . . ?
O15 Yb1 O11 82.81(11) . . ?
O1 Yb1 O11 112.65(11) . . ?
O15 Yb1 O13 104.27(11) . . ?
O1 Yb1 O13 81.65(12) . . ?
O11 Yb1 O13 143.62(11) . . ?
O15 Yb1 O9 141.93(10) . . ?
O1 Yb1 O9 72.08(11) . . ?
O11 Yb1 O9 72.73(11) . . ?
O13 Yb1 O9 81.19(12) . . ?
O15 Yb1 O12 83.01(11) . . ?
O1 Yb1 O12 73.61(12) . . ?
O11 Yb1 O12 72.72(10) . . ?
O13 Yb1 O12 142.96(11) . . ?
O9 Yb1 O12 115.47(11) . . ?
O15 Yb1 O14 73.10(10) . . ?
O1 Yb1 O14 76.72(11) . . ?
O11 Yb1 O14 141.52(11) . . ?
O13 Yb1 O14 72.85(12) . . ?
O9 Yb1 O14 141.77(11) . . ?
O12 Yb1 O14 74.89(11) . . ?
O15 Yb1 O10 72.19(10) . . ?
O1 Yb1 O10 139.57(11) . . ?
O11 Yb1 O10 76.81(10) . . ?
O13 Yb1 O10 71.87(11) . . ?
O9 Yb1 O10 74.07(10) . . ?
O12 Yb1 O10 142.70(10) . . ?
O14 Yb1 O10 121.33(11) . . ?
O28 Yb2 O24 142.92(15) . . ?
O28 Yb2 O29 84.56(12) . . ?
O24 Yb2 O29 112.37(14) . . ?
O28 Yb2 O22 101.98(12) . . ?
O24 Yb2 O22 84.94(13) . . ?
O29 Yb2 O22 141.83(11) . . ?
O28 Yb2 O26 80.52(12) . . ?
O24 Yb2 O26 74.16(13) . . ?
O29 Yb2 O26 72.76(11) . . ?
O22 Yb2 O26 145.25(11) . . ?
O28 Yb2 O25 74.34(13) . . ?
O24 Yb2 O25 73.04(15) . . ?
O29 Yb2 O25 143.31(11) . . ?
O22 Yb2 O25 73.10(12) . . ?
O26 Yb2 O25 74.37(11) . . ?
O28 Yb2 O27 73.27(14) . . ?
O24 Yb2 O27 141.56(14) . . ?
O29 Yb2 O27 75.03(12) . . ?
O22 Yb2 O27 71.21(13) . . ?
O26 Yb2 O27 139.93(12) . . ?
O25 Yb2 O27 124.54(13) . . ?
O28 Yb2 O23 144.09(14) . . ?
O24 Yb2 O23 72.77(15) . . ?
O29 Yb2 O23 73.26(11) . . ?
O22 Yb2 O23 80.66(12) . . ?
O26 Yb2 O23 117.58(12) . . ?
O25 Yb2 O23 138.22(13) . . ?
O27 Yb2 O23 73.89(14) . . ?
O41 Yb3 O36 81.37(11) . . ?
O41 Yb3 O37 80.62(11) . . ?
O36 Yb3 O37 75.07(10) . . ?
O41 Yb3 O40 149.33(11) . . ?
O36 Yb3 O40 76.15(11) . . ?
O37 Yb3 O40 112.72(11) . . ?
O41 Yb3 O5 107.17(11) . 1_545 ?
O36 Yb3 O5 141.71(10) . 1_545 ?
O37 Yb3 O5 142.47(10) . 1_545 ?
O40 Yb3 O5 79.54(11) . 1_545 ?
O41 Yb3 O39 137.55(11) . . ?
O36 Yb3 O39 120.88(11) . . ?
O37 Yb3 O39 72.58(10) . . ?
O40 Yb3 O39 72.82(11) . . ?
O5 Yb3 O39 78.26(11) 1_545 . ?
O41 Yb3 O38 70.77(11) . . ?
O36 Yb3 O38 142.13(11) . . ?
O37 Yb3 O38 75.49(10) . . ?
O40 Yb3 O38 138.05(11) . . ?
O5 Yb3 O38 72.99(11) 1_545 . ?
O39 Yb3 O38 71.01(11) . . ?
O41 Yb3 O42 73.28(10) . . ?
O36 Yb3 O42 75.54(11) . . ?
O37 Yb3 O42 143.06(10) . . ?
O40 Yb3 O42 81.01(10) . . ?
O5 Yb3 O42 71.76(11) 1_545 . ?
O39 Yb3 O42 143.17(10) . . ?
O38 Yb3 O42 118.02(11) . . ?
O1 P1 O3 109.98(17) . . ?
O1 P1 O2 114.91(18) . . ?
O3 P1 O2 111.14(19) . . ?
O1 P1 O4 114.95(19) . . ?
O3 P1 O4 103.58(17) . . ?
O2 P1 O4 101.52(17) . . ?
O5 P2 O6 117.65(18) . . ?
O5 P2 O7 108.98(17) . . ?
O6 P2 O7 103.84(18) . . ?
O5 P2 O8 114.11(17) . . ?
O6 P2 O8 102.76(17) . . ?
O7 P2 O8 108.73(17) . . ?
O15 P3 O17 109.47(16) . . ?
O15 P3 O18 117.47(17) . . ?
O17 P3 O18 104.44(16) . . ?
O15 P3 O16 111.93(16) . . ?
O17 P3 O16 109.47(15) . . ?
O18 P3 O16 103.57(16) . . ?
O22 P4 O20 109.42(19) . . ?
O22 P4 O21 114.04(19) . . ?
O20 P4 O21 109.9(2) . . ?
O22 P4 O19 117.17(18) . . ?
O20 P4 O19 103.66(17) . . ?
O21 P4 O19 101.94(16) . . ?
O29 P5 O31 114.74(19) . . ?
O29 P5 O30 109.96(17) . . ?
O31 P5 O30 110.02(19) . . ?
O29 P5 O32 115.30(17) . . ?
O31 P5 O32 103.35(17) . . ?
O30 P5 O32 102.64(18) . . ?
O36 P6 O35 115.08(18) . . ?
O36 P6 O34 114.71(17) . . ?
O35 P6 O34 103.93(18) . . ?
O36 P6 O33 114.58(19) . . ?
O35 P6 O33 104.03(17) . . ?
O34 P6 O33 103.03(16) . . ?

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

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



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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR TL11                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
