# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_ISH82
_database_code_depnum_ccdc_archive 'CCDC 2390931'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 15 fevrier 2024                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C75 H55 F18 N2 O8 Yb'
_chemical_formula_sum            'C75 H55 F18 N2 O8 Yb'
_chemical_formula_weight         1627.25
_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        'C 2 2 2'
_space_group_name_Hall           'C 2 2'
_space_group_IT_number           21
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.849(2)
_cell_length_b                   43.262(4)
_cell_length_c                   16.8055(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16613(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.5171
_cell_measurement_theta_max      27.4746
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0433857
_diffrn_orient_matrix_UB_21      -0.0001687
_diffrn_orient_matrix_UB_31      0.0057461
_diffrn_orient_matrix_UB_12      -0.0010078
_diffrn_orient_matrix_UB_22      -0.0220181
_diffrn_orient_matrix_UB_32      0.0069630
_diffrn_orient_matrix_UB_13      0.0073729
_diffrn_orient_matrix_UB_23      -0.0181101
_diffrn_orient_matrix_UB_33      -0.0562001


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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             6520
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.215
_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  0.641
_exptl_absorpt_correction_T_max  0.823

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        3                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      420                                       #
#    . Total length of scans  :   420.00 (deg.)                                #
#    . Mean rotation speed    :     9.00 sec./deg.                             #
#    . Total exposition time  :      1 h  3 min. [63 min.]                     #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      240                                       #
#    . Total length of scans  :   240.00 (deg.)                                #
#    . Mean rotation speed    :    15.00 sec./deg.                             #
#    . Total exposition time  :      1 h  0 min. [60 min.]                     #
#                                                                              #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    44.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  3 Phi     15.0  1.00    34.0   143  143.0    0.1    1.9   64.5  -24.0 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0403
_diffrn_reflns_av_r_equivalents  0.0453
_diffrn_reflns_number            79582
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             19047
_reflns_number_gt                12698
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.

Squeeze procedure was used to remove the contribution of disordered solvent
molecule(s).
;

#------------------------------------------------------------------------------#
#                            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)+(0.0479P)²+91.3208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19047
_refine_ls_number_parameters     942
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.061
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.25947(2) 0.000000 0.000000 0.02806(14) Uani 1 2 d S T P . .
Yb2 Yb 0.74067(2) 0.500000 0.500000 0.02737(14) Uani 1 2 d S T P . .
O1 O 0.3368(3) -0.0039(2) 0.0837(4) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.2277(3) -0.02545(18) 0.1122(4) 0.0390(19) Uani 1 1 d . . . . .
O3 O 0.1801(3) -0.02722(18) -0.0448(4) 0.0349(18) Uani 1 1 d . . . . .
O11 O 0.6636(3) 0.5033(3) 0.4171(4) 0.0383(18) Uani 1 1 d . . . . .
O12 O 0.7724(3) 0.52547(16) 0.3872(4) 0.0329(17) Uani 1 1 d . . . . .
O13 O 0.8199(3) 0.52724(16) 0.5444(4) 0.0340(18) Uani 1 1 d . . . . .
C1 C 0.4163(7) -0.0163(2) 0.1617(5) 0.081(5) Uani 1 1 d D . . . .
C2 C 0.3487(6) -0.0183(3) 0.1409(7) 0.059(4) Uani 1 1 d D . . . .
C3 C 0.3107(6) -0.0358(3) 0.1909(9) 0.061(4) Uani 1 1 d . . . . .
H3 H 0.325447 -0.046116 0.236500 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2523(6) -0.0373(3) 0.1718(6) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.2125(7) -0.0566(3) 0.2245(8) 0.054(3) Uani 1 1 d . . . . .
C6 C 0.0900(6) -0.0508(3) -0.0685(9) 0.056(4) Uani 1 1 d . . . . .
C7 C 0.1269(5) -0.0241(3) -0.0344(7) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.0957(7) 0.000000 0.000000 0.051(4) Uani 1 2 d S T P . .
H8 H 0.054117 0.000000 0.000000 0.061 Uiso 1 2 calc R U P . .
C11 C 0.5907(7) 0.5139(2) 0.3213(6) 0.093(6) Uani 1 1 d D . . . .
C12 C 0.6525(6) 0.5164(3) 0.3498(9) 0.056(4) Uani 1 1 d . . . . .
C13 C 0.6886(7) 0.5328(3) 0.3050(9) 0.074(5) Uani 1 1 d . . . . .
H13 H 0.674821 0.542237 0.257561 0.089 Uiso 1 1 calc R U . . .
C14 C 0.7480(7) 0.5361(3) 0.3277(7) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.7883(8) 0.5556(4) 0.2731(8) 0.065(4) Uani 1 1 d . U . . .
C16 C 0.9095(6) 0.5512(3) 0.5709(8) 0.048(3) Uani 1 1 d . U . . .
C17 C 0.8746(5) 0.5235(3) 0.5390(7) 0.038(2) Uani 1 1 d . U . . .
C18 C 0.9030(6) 0.500000 0.500000 0.044(3) Uani 1 2 d S TU P . .
H18 H 0.944613 0.499999 0.500002 0.053 Uiso 1 2 calc R U P . .
N21 N 0.2961(4) 0.0546(2) 0.0196(5) 0.038(3) Uani 1 1 d . . . . .
C22 C 0.3512(5) 0.0602(3) 0.0438(7) 0.041(3) Uani 1 1 d . . . . .
H22 H 0.377927 0.043428 0.045043 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3708(6) 0.0886(2) 0.0666(8) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.410389 0.091332 0.082435 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3320(5) 0.1136(2) 0.0663(7) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.2766(6) 0.1084(3) 0.0367(7) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.250287 0.125249 0.030099 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2594(5) 0.0791(2) 0.0167(6) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.220082 0.075825 0.000238 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3512(6) 0.1431(3) 0.0952(8) 0.046(3) Uani 1 1 d . . . . .
C28 C 0.3701(5) 0.1660(3) 0.1215(8) 0.049(3) Uani 1 1 d . . . . .
C29 C 0.3957(6) 0.1939(3) 0.1560(8) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.3590(5) 0.2206(2) 0.1643(7) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.318867 0.219515 0.149923 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3817(5) 0.2474(3) 0.1926(8) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.357412 0.265154 0.196596 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4413(6) 0.2494(3) 0.2165(8) 0.044(3) Uani 1 1 d . . . . .
C33 C 0.4643(5) 0.2778(2) 0.2427(7) 0.035(3) Uani 1 1 d . . . . .
C34 C 0.5215(5) 0.2804(2) 0.2662(7) 0.037(3) Uani 1 1 d . . . . .
C35 C 0.5470(5) 0.3087(3) 0.2991(8) 0.042(3) Uani 1 1 d . . . . .
C36 C 0.6063(6) 0.3096(2) 0.3191(8) 0.046(3) Uani 1 1 d . . . . .
C37 C 0.6428(5) 0.2840(2) 0.3039(7) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.683981 0.285770 0.310515 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6189(5) 0.2569(2) 0.2799(8) 0.050(3) Uani 1 1 d . . . . .
H38 H 0.643478 0.239310 0.274477 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5589(6) 0.2540(2) 0.2629(7) 0.039(3) Uani 1 1 d . . . . .
C40 C 0.5372(6) 0.2249(3) 0.2345(7) 0.042(3) Uani 1 1 d . . . . .
C41 C 0.4771(5) 0.2225(3) 0.2119(7) 0.037(3) Uani 1 1 d . . . . .
C42 C 0.4526(5) 0.1945(2) 0.1806(8) 0.042(3) Uani 1 1 d . . . . .
C43 C 0.4855(5) 0.1660(3) 0.1654(8) 0.046(3) Uani 1 1 d . . . . .
C44 C 0.5209(6) 0.1631(3) 0.0952(9) 0.065(4) Uani 1 1 d . . . . .
H44 H 0.526623 0.180267 0.060877 0.078 Uiso 1 1 calc R U . . .
C45 C 0.5467(10) 0.1346(5) 0.0784(13) 0.113(8) Uani 1 1 d . . . . .
H45 H 0.569603 0.132382 0.031536 0.136 Uiso 1 1 calc R U . . .
C46 C 0.5400(8) 0.1103(4) 0.1269(13) 0.087(6) Uani 1 1 d . . . . .
H46 H 0.558922 0.091403 0.113723 0.104 Uiso 1 1 calc R U . . .
C47 C 0.5066(11) 0.1116(3) 0.1949(10) 0.063(4) Uani 1 1 d . . . . .
H47 H 0.502160 0.093934 0.228031 0.076 Uiso 1 1 calc R U . . .
C48 C 0.4790(6) 0.1402(3) 0.2142(11) 0.070(5) Uani 1 1 d . . . . .
O49 O 0.4460(4) 0.14534(17) 0.2782(6) 0.070(2) Uani 1 1 d . . . . .
C50 C 0.4348(8) 0.1201(3) 0.3298(10) 0.096(5) Uani 1 1 d . . . . .
H50A H 0.470889 0.114190 0.358655 0.116 Uiso 1 1 calc R U . . .
H50B H 0.421044 0.101975 0.298963 0.116 Uiso 1 1 calc R U . . .
C51 C 0.3875(8) 0.1304(4) 0.3888(10) 0.102(5) Uani 1 1 d . . . . .
H51A H 0.352724 0.136779 0.357760 0.122 Uiso 1 1 calc R U . . .
H51B H 0.376002 0.112175 0.420822 0.122 Uiso 1 1 calc R U . . .
C52 C 0.4012(10) 0.1542(4) 0.4410(11) 0.120(6) Uani 1 1 d . . . . .
H52A H 0.438240 0.148731 0.468169 0.144 Uiso 1 1 calc R U . . .
H52B H 0.370308 0.154961 0.482274 0.144 Uiso 1 1 calc R U . . .
C53 C 0.4084(9) 0.1881(4) 0.4054(10) 0.113(6) Uani 1 1 d . . . . .
H53A H 0.445095 0.189324 0.374323 0.136 Uiso 1 1 calc R U . . .
H53B H 0.375360 0.192590 0.369032 0.136 Uiso 1 1 calc R U . . .
C54 C 0.4097(8) 0.2124(3) 0.4717(8) 0.094(5) Uani 1 1 d . . . . .
C55 C 0.4160(8) 0.2457(3) 0.4331(8) 0.091(5) Uani 1 1 d . . . . .
H55A H 0.452876 0.246835 0.402301 0.109 Uiso 1 1 calc R U . . .
H55B H 0.383033 0.249432 0.396119 0.109 Uiso 1 1 calc R U . . .
C56 C 0.4162(6) 0.2702(3) 0.4971(9) 0.081(4) Uani 1 1 d . . . . .
H56A H 0.381354 0.267084 0.531203 0.097 Uiso 1 1 calc R U . . .
H56B H 0.451209 0.267050 0.530891 0.097 Uiso 1 1 calc R U . . .
C57 C 0.4162(6) 0.3021(3) 0.4690(8) 0.073(3) Uani 1 1 d . . . . .
H57A H 0.417906 0.316316 0.515044 0.087 Uiso 1 1 calc R U . . .
H57B H 0.379590 0.306255 0.439414 0.087 Uiso 1 1 calc R U . . .
O58 O 0.4669(3) 0.30741(16) 0.4168(5) 0.0574(19) Uani 1 1 d . . . . .
C59 C 0.4742(6) 0.3358(3) 0.3831(9) 0.055(3) Uani 1 1 d . . . . .
C60 C 0.4466(7) 0.3623(3) 0.4129(10) 0.069(4) Uani 1 1 d . . . . .
H60 H 0.422443 0.361535 0.458875 0.083 Uiso 1 1 calc R U . . .
C61 C 0.4564(8) 0.3894(3) 0.3723(11) 0.080(5) Uani 1 1 d . . . . .
H61 H 0.437802 0.407655 0.390853 0.096 Uiso 1 1 calc R U . . .
C62 C 0.4904(10) 0.3913(3) 0.3086(12) 0.077(6) Uani 1 1 d . . . . .
H62 H 0.494794 0.410442 0.281431 0.092 Uiso 1 1 calc R U . . .
C63 C 0.5209(6) 0.3638(3) 0.2809(9) 0.057(4) Uani 1 1 d . . . . .
H63 H 0.547069 0.364967 0.237071 0.068 Uiso 1 1 calc R U . . .
C64 C 0.5117(6) 0.3369(2) 0.3176(8) 0.048(3) Uani 1 1 d . . . . .
C65 C 0.6299(5) 0.3371(3) 0.3534(7) 0.042(3) Uani 1 1 d . . . . .
C66 C 0.6505(6) 0.3588(3) 0.3874(8) 0.046(3) Uani 1 1 d . . . . .
C67 C 0.6687(6) 0.3870(3) 0.4238(7) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.6296(5) 0.4116(2) 0.4295(7) 0.035(3) Uani 1 1 d . . . . .
H68 H 0.589883 0.409021 0.414154 0.042 Uiso 1 1 calc R U . . .
C69 C 0.6491(5) 0.4397(2) 0.4578(6) 0.035(3) Uani 1 1 d . . . . .
H69 H 0.621621 0.456092 0.462561 0.042 Uiso 1 1 calc R U . . .
N70 N 0.7055(4) 0.44514(18) 0.4791(5) 0.030(2) Uani 1 1 d . . . . .
C71 C 0.7408(5) 0.4208(2) 0.4797(6) 0.034(3) Uani 1 1 d . . . . .
H71 H 0.779436 0.423306 0.499724 0.041 Uiso 1 1 calc R U . . .
C72 C 0.7241(6) 0.3918(2) 0.4526(7) 0.038(3) Uani 1 1 d . . . . .
H72 H 0.751261 0.375162 0.453934 0.046 Uiso 1 1 calc R U . . .
C81 C 0.5746(6) 0.1994(3) 0.2423(7) 0.046(3) Uani 1 1 d . . . . .
C82 C 0.6148(7) 0.1809(3) 0.2464(8) 0.057(4) Uani 1 1 d . . . . .
C83 C 0.6647(7) 0.1593(3) 0.2588(11) 0.081(5) Uani 1 1 d . . . . .
C84 C 0.6833(8) 0.1473(4) 0.1720(13) 0.124(8) Uani 1 1 d . . . . .
H84A H 0.652500 0.133892 0.150694 0.186 Uiso 1 1 calc R U . . .
H84B H 0.719977 0.135672 0.175793 0.186 Uiso 1 1 calc R U . . .
H84C H 0.688747 0.165064 0.136550 0.186 Uiso 1 1 calc R U . . .
C85 C 0.6478(8) 0.1315(3) 0.3074(10) 0.087(5) Uani 1 1 d . . . . .
H85A H 0.635399 0.138117 0.360522 0.130 Uiso 1 1 calc R U . . .
H85B H 0.681424 0.117547 0.312065 0.130 Uiso 1 1 calc R U . . .
H85C H 0.615433 0.120608 0.281152 0.130 Uiso 1 1 calc R U . . .
C86 C 0.7152(8) 0.1767(4) 0.2927(16) 0.147(10) Uani 1 1 d . . . . .
H86A H 0.718334 0.196818 0.266320 0.220 Uiso 1 1 calc R U . . .
H86B H 0.751278 0.164914 0.284106 0.220 Uiso 1 1 calc R U . . .
H86C H 0.709112 0.179744 0.349861 0.220 Uiso 1 1 calc R U . . .
C91 C 0.4215(6) 0.3031(3) 0.2454(10) 0.061(4) Uani 1 1 d . . . . .
C92 C 0.3845(7) 0.3209(3) 0.2370(10) 0.074(5) Uani 1 1 d . . . . .
C93 C 0.3335(9) 0.3425(4) 0.2274(18) 0.133(6) Uani 1 1 d . U . . .
C94 C 0.3087(10) 0.3526(5) 0.3122(18) 0.154(8) Uani 1 1 d . U . . .
H94A H 0.297410 0.334142 0.342389 0.231 Uiso 1 1 calc R U . . .
H94B H 0.274437 0.365915 0.304942 0.231 Uiso 1 1 calc R U . . .
H94C H 0.339003 0.363902 0.341478 0.231 Uiso 1 1 calc R U . . .
C95 C 0.3540(8) 0.3699(4) 0.1819(15) 0.133(7) Uani 1 1 d . U . . .
H95A H 0.379705 0.382460 0.215486 0.200 Uiso 1 1 calc R U . . .
H95B H 0.320129 0.382281 0.165419 0.200 Uiso 1 1 calc R U . . .
H95C H 0.375496 0.363038 0.134643 0.200 Uiso 1 1 calc R U . . .
C96 C 0.2877(9) 0.3245(4) 0.1742(16) 0.148(7) Uani 1 1 d . U . . .
H96A H 0.304404 0.320965 0.121279 0.222 Uiso 1 1 calc R U . . .
H96B H 0.251904 0.336847 0.169251 0.222 Uiso 1 1 calc R U . . .
H96C H 0.278456 0.304642 0.199112 0.222 Uiso 1 1 calc R U . . .
F1 F 0.4324(5) 0.0121(2) 0.1764(7) 0.0689(18) Uani 0.682(13) 1 d D . P A 1
F2 F 0.4306(4) -0.0375(2) 0.2164(6) 0.0689(18) Uani 0.682(13) 1 d D . P A 1
F3 F 0.4476(4) -0.0265(3) 0.0941(6) 0.0689(18) Uani 0.682(13) 1 d D . P A 1
F1B F 0.4487(6) -0.0353(4) 0.1222(12) 0.0689(18) Uani 0.318(13) 1 d D . P A 2
F2B F 0.4204(7) -0.0203(6) 0.2428(7) 0.0689(18) Uani 0.318(13) 1 d D . P A 2
F3B F 0.4322(7) 0.0141(3) 0.1499(13) 0.0689(18) Uani 0.318(13) 1 d D . P A 2
F4 F 0.2363(7) -0.0678(5) 0.2857(9) 0.218(10) Uani 1 1 d . . . . .
F5 F 0.1681(6) -0.0440(2) 0.2421(9) 0.163(7) Uani 1 1 d . . . . .
F6 F 0.1961(8) -0.0809(3) 0.1901(8) 0.181(8) Uani 1 1 d . . . . .
F7 F 0.0931(5) -0.07397(19) -0.0190(5) 0.092(3) Uani 1 1 d . . . . .
F8 F 0.1131(4) -0.06113(19) -0.1378(5) 0.072(2) Uani 1 1 d . . . . .
F9 F 0.0350(4) -0.0443(3) -0.0797(7) 0.108(4) Uani 1 1 d . . . . .
F11 F 0.5579(6) 0.5377(3) 0.3254(11) 0.081(2) Uani 0.465(9) 1 d D . P B 1
F12 F 0.5920(6) 0.5085(3) 0.2390(7) 0.081(2) Uani 0.465(9) 1 d D . P B 1
F13 F 0.5610(8) 0.4893(3) 0.3434(11) 0.081(2) Uani 0.465(9) 1 d D . P B 1
F11B F 0.5565(6) 0.5274(3) 0.3812(8) 0.081(2) Uani 0.535(9) 1 d D . P B 2
F12B F 0.5723(8) 0.4851(2) 0.3257(11) 0.081(2) Uani 0.535(9) 1 d D . P B 2
F13B F 0.5671(6) 0.5268(3) 0.2598(8) 0.081(2) Uani 0.535(9) 1 d D . P B 2
F14 F 0.7688(5) 0.5583(3) 0.2017(5) 0.132(4) Uani 1 1 d . U . . .
F15 F 0.7952(5) 0.58264(19) 0.3045(6) 0.110(3) Uani 1 1 d . U . . .
F16 F 0.8410(4) 0.5431(2) 0.2644(6) 0.093(3) Uani 1 1 d . U . . .
F17 F 0.9147(5) 0.5731(2) 0.5166(7) 0.117(4) Uani 1 1 d . . . . .
F18 F 0.9638(3) 0.5428(2) 0.5915(5) 0.077(3) Uani 1 1 d . . . . .
F19 F 0.8872(4) 0.56275(18) 0.6349(5) 0.068(2) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.265(7) 4 ?
Yb1 O1 2.265(7) . ?
Yb1 O3 2.290(8) . ?
Yb1 O3 2.290(8) 4 ?
Yb1 O2 2.301(8) 4 ?
Yb1 O2 2.301(8) . ?
Yb1 N21 2.527(9) . ?
Yb1 N21 2.527(9) 4 ?
Yb2 O11 2.249(7) 4_566 ?
Yb2 O11 2.249(7) . ?
Yb2 O13 2.285(7) . ?
Yb2 O13 2.285(7) 4_566 ?
Yb2 O12 2.310(7) . ?
Yb2 O12 2.310(7) 4_566 ?
Yb2 N70 2.530(8) . ?
Yb2 N70 2.530(8) 4_566 ?
O1 C2 1.179(13) . ?
O2 C4 1.259(12) . ?
O3 C7 1.235(14) . ?
O11 C12 1.291(15) . ?
O12 C14 1.233(14) . ?
O13 C17 1.266(13) . ?
C1 F1B 1.289(11) . ?
C1 F1 1.307(10) . ?
C1 F2 1.338(10) . ?
C1 F2B 1.378(11) . ?
C1 F3B 1.380(11) . ?
C1 F3 1.413(11) . ?
C1 C2 1.59(2) . ?
C2 C3 1.424(17) . ?
C3 C4 1.373(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.517(18) . ?
C5 F5 1.190(16) . ?
C5 F6 1.258(16) . ?
C5 F4 1.261(16) . ?
C6 F9 1.300(15) . ?
C6 F7 1.306(17) . ?
C6 F8 1.355(16) . ?
C6 C7 1.539(16) . ?
C7 C8 1.389(14) . ?
C8 H8 0.9500 . ?
C11 F11 1.277(11) . ?
C11 F13B 1.294(11) . ?
C11 F13 1.317(12) . ?
C11 F12B 1.317(12) . ?
C11 F11B 1.403(12) . ?
C11 F12 1.403(11) . ?
C11 C12 1.495(19) . ?
C12 C13 1.32(2) . ?
C13 C14 1.42(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.549(18) . ?
C15 F14 1.286(17) . ?
C15 F15 1.293(16) . ?
C15 F16 1.328(19) . ?
C16 F19 1.291(15) . ?
C16 F17 1.320(15) . ?
C16 F18 1.340(15) . ?
C16 C17 1.533(15) . ?
C17 C18 1.373(13) . ?
C18 H18 0.9500 . ?
N21 C22 1.345(15) . ?
N21 C26 1.353(13) . ?
C22 C23 1.361(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(16) . ?
C24 C27 1.437(15) . ?
C25 C26 1.370(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.167(15) . ?
C28 C29 1.460(16) . ?
C29 C42 1.364(17) . ?
C29 C30 1.434(15) . ?
C30 C31 1.357(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.421(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(15) . ?
C32 C41 1.424(16) . ?
C33 C34 1.370(16) . ?
C33 C91 1.467(16) . ?
C34 C39 1.428(15) . ?
C34 C35 1.465(15) . ?
C35 C36 1.395(17) . ?
C35 C64 1.496(15) . ?
C36 C37 1.410(15) . ?
C36 C65 1.429(14) . ?
C37 C38 1.356(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.431(15) . ?
C40 C81 1.403(18) . ?
C40 C41 1.430(15) . ?
C41 C42 1.435(15) . ?
C42 C43 1.468(16) . ?
C43 C48 1.39(2) . ?
C43 C44 1.435(17) . ?
C44 C45 1.40(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.34(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.37(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.43(2) . ?
C47 H47 0.9500 . ?
C48 O49 1.332(19) . ?
O49 C50 1.419(15) . ?
C50 C51 1.53(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.39(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.59(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.53(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.588(19) . ?
C55 C56 1.509(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.458(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O58 1.472(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O58 C59 1.363(15) . ?
C59 C64 1.395(17) . ?
C59 C60 1.400(17) . ?
C60 C61 1.38(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.32(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.46(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.334(15) . ?
C63 H63 0.9500 . ?
C65 C66 1.195(15) . ?
C66 C67 1.425(15) . ?
C67 C72 1.372(17) . ?
C67 C68 1.393(15) . ?
C68 C69 1.379(14) . ?
C68 H68 0.9500 . ?
C69 N70 1.359(14) . ?
C69 H69 0.9500 . ?
N70 C71 1.328(12) . ?
C71 C72 1.388(14) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C81 C82 1.222(17) . ?
C82 C83 1.487(19) . ?
C83 C86 1.49(2) . ?
C83 C85 1.50(2) . ?
C83 C84 1.61(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C92 1.152(17) . ?
C92 C93 1.50(2) . ?
C93 C95 1.49(3) . ?
C93 C96 1.58(3) . ?
C93 C94 1.59(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 77.4(4) 4 . ?
O1 Yb1 O3 116.9(3) 4 . ?
O1 Yb1 O3 141.6(3) . . ?
O1 Yb1 O3 141.6(3) 4 4 ?
O1 Yb1 O3 116.9(3) . 4 ?
O3 Yb1 O3 75.2(4) . 4 ?
O1 Yb1 O2 72.7(3) 4 4 ?
O1 Yb1 O2 142.2(3) . 4 ?
O3 Yb1 O2 74.1(3) . 4 ?
O3 Yb1 O2 76.9(3) 4 4 ?
O1 Yb1 O2 142.2(3) 4 . ?
O1 Yb1 O2 72.7(3) . . ?
O3 Yb1 O2 76.9(3) . . ?
O3 Yb1 O2 74.1(3) 4 . ?
O2 Yb1 O2 143.2(4) 4 . ?
O1 Yb1 N21 75.7(3) 4 . ?
O1 Yb1 N21 74.3(3) . . ?
O3 Yb1 N21 141.8(3) . . ?
O3 Yb1 N21 74.9(3) 4 . ?
O2 Yb1 N21 76.3(3) 4 . ?
O2 Yb1 N21 116.4(3) . . ?
O1 Yb1 N21 74.3(3) 4 4 ?
O1 Yb1 N21 75.7(3) . 4 ?
O3 Yb1 N21 74.9(3) . 4 ?
O3 Yb1 N21 141.8(3) 4 4 ?
O2 Yb1 N21 116.4(3) 4 4 ?
O2 Yb1 N21 76.3(3) . 4 ?
N21 Yb1 N21 141.3(4) . 4 ?
O11 Yb2 O11 77.0(3) 4_566 . ?
O11 Yb2 O13 116.7(3) 4_566 . ?
O11 Yb2 O13 142.2(3) . . ?
O11 Yb2 O13 142.2(3) 4_566 4_566 ?
O11 Yb2 O13 116.7(3) . 4_566 ?
O13 Yb2 O13 75.3(4) . 4_566 ?
O11 Yb2 O12 141.6(3) 4_566 . ?
O11 Yb2 O12 73.0(3) . . ?
O13 Yb2 O12 76.9(3) . . ?
O13 Yb2 O12 74.3(3) 4_566 . ?
O11 Yb2 O12 73.0(3) 4_566 4_566 ?
O11 Yb2 O12 141.6(3) . 4_566 ?
O13 Yb2 O12 74.3(3) . 4_566 ?
O13 Yb2 O12 76.9(3) 4_566 4_566 ?
O12 Yb2 O12 143.4(4) . 4_566 ?
O11 Yb2 N70 77.2(3) 4_566 . ?
O11 Yb2 N70 74.0(3) . . ?
O13 Yb2 N70 141.3(3) . . ?
O13 Yb2 N70 73.9(3) 4_566 . ?
O12 Yb2 N70 115.7(2) . . ?
O12 Yb2 N70 76.5(3) 4_566 . ?
O11 Yb2 N70 74.0(3) 4_566 4_566 ?
O11 Yb2 N70 77.2(3) . 4_566 ?
O13 Yb2 N70 73.9(3) . 4_566 ?
O13 Yb2 N70 141.3(3) 4_566 4_566 ?
O12 Yb2 N70 76.5(3) . 4_566 ?
O12 Yb2 N70 115.7(2) 4_566 4_566 ?
N70 Yb2 N70 143.0(4) . 4_566 ?
C2 O1 Yb1 136.5(9) . . ?
C4 O2 Yb1 135.0(8) . . ?
C7 O3 Yb1 132.6(8) . . ?
C12 O11 Yb2 136.4(8) . . ?
C14 O12 Yb2 134.5(9) . . ?
C17 O13 Yb2 134.0(7) . . ?
F1 C1 F2 116.4(10) . . ?
F1B C1 F2B 113.0(11) . . ?
F1B C1 F3B 112.5(11) . . ?
F2B C1 F3B 104.1(10) . . ?
F1 C1 F3 107.7(10) . . ?
F2 C1 F3 102.5(9) . . ?
F1B C1 C2 114.3(11) . . ?
F1 C1 C2 111.5(10) . . ?
F2 C1 C2 110.6(9) . . ?
F2B C1 C2 106.1(9) . . ?
F3B C1 C2 106.0(10) . . ?
F3 C1 C2 107.4(8) . . ?
O1 C2 C3 128.4(13) . . ?
O1 C2 C1 112.0(10) . . ?
C3 C2 C1 119.5(10) . . ?
C4 C3 C2 118.7(13) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O2 C4 C3 126.8(12) . . ?
O2 C4 C5 114.9(11) . . ?
C3 C4 C5 118.3(11) . . ?
F5 C5 F6 104.1(16) . . ?
F5 C5 F4 109.9(16) . . ?
F6 C5 F4 100.5(16) . . ?
F5 C5 C4 113.9(12) . . ?
F6 C5 C4 111.7(12) . . ?
F4 C5 C4 115.3(13) . . ?
F9 C6 F7 108.1(13) . . ?
F9 C6 F8 108.9(12) . . ?
F7 C6 F8 105.8(12) . . ?
F9 C6 C7 115.0(12) . . ?
F7 C6 C7 107.9(11) . . ?
F8 C6 C7 110.8(11) . . ?
O3 C7 C8 130.2(12) . . ?
O3 C7 C6 113.9(11) . . ?
C8 C7 C6 115.9(11) . . ?
C7 C8 C7 118.3(15) . 4 ?
C7 C8 H8 120.9 . . ?
C7 C8 H8 120.9 4 . ?
F11 C11 F13 109.5(12) . . ?
F13B C11 F12B 108.7(12) . . ?
F13B C11 F11B 99.2(10) . . ?
F12B C11 F11B 100.1(11) . . ?
F11 C11 F12 101.4(9) . . ?
F13 C11 F12 99.0(10) . . ?
F11 C11 C12 118.6(11) . . ?
F13B C11 C12 128.2(12) . . ?
F13 C11 C12 117.2(12) . . ?
F12B C11 C12 110.7(11) . . ?
F11B C11 C12 105.4(11) . . ?
F12 C11 C12 108.0(12) . . ?
O11 C12 C13 127.7(13) . . ?
O11 C12 C11 115.7(11) . . ?
C13 C12 C11 116.5(11) . . ?
C12 C13 C14 119.9(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O12 C14 C13 127.9(13) . . ?
O12 C14 C15 114.4(13) . . ?
C13 C14 C15 117.7(13) . . ?
F14 C15 F15 109.7(14) . . ?
F14 C15 F16 104.4(12) . . ?
F15 C15 F16 107.6(15) . . ?
F14 C15 C14 113.4(14) . . ?
F15 C15 C14 108.9(11) . . ?
F16 C15 C14 112.6(13) . . ?
F19 C16 F17 109.5(12) . . ?
F19 C16 F18 104.8(11) . . ?
F17 C16 F18 106.9(12) . . ?
F19 C16 C17 112.9(11) . . ?
F17 C16 C17 111.4(11) . . ?
F18 C16 C17 111.0(11) . . ?
O13 C17 C18 126.6(11) . . ?
O13 C17 C16 112.9(11) . . ?
C18 C17 C16 120.0(10) . . ?
C17 C18 C17 123.6(13) 4_566 . ?
C17 C18 H18 118.2 4_566 . ?
C17 C18 H18 118.2 . . ?
C22 N21 C26 116.7(10) . . ?
C22 N21 Yb1 121.2(8) . . ?
C26 N21 Yb1 121.5(7) . . ?
N21 C22 C23 123.9(12) . . ?
N21 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C22 C23 C24 119.1(12) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 117.4(10) . . ?
C25 C24 C27 123.1(11) . . ?
C23 C24 C27 119.6(11) . . ?
C26 C25 C24 120.0(12) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N21 C26 C25 122.6(11) . . ?
N21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C24 175.0(15) . . ?
C27 C28 C29 177.6(14) . . ?
C42 C29 C30 120.8(11) . . ?
C42 C29 C28 121.2(11) . . ?
C30 C29 C28 118.0(11) . . ?
C31 C30 C29 120.0(11) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.1(11) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.9(11) . . ?
C33 C32 C41 121.0(12) . . ?
C31 C32 C41 119.0(11) . . ?
C34 C33 C32 121.1(11) . . ?
C34 C33 C91 124.5(10) . . ?
C32 C33 C91 114.3(11) . . ?
C33 C34 C39 119.7(11) . . ?
C33 C34 C35 123.8(10) . . ?
C39 C34 C35 116.4(11) . . ?
C36 C35 C34 120.1(11) . . ?
C36 C35 C64 116.8(10) . . ?
C34 C35 C64 123.0(11) . . ?
C35 C36 C37 120.6(10) . . ?
C35 C36 C65 119.2(11) . . ?
C37 C36 C65 120.2(11) . . ?
C38 C37 C36 119.6(11) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 122.1(11) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 120.2(10) . . ?
C38 C39 C40 119.0(11) . . ?
C34 C39 C40 120.5(12) . . ?
C81 C40 C41 123.5(12) . . ?
C81 C40 C39 116.7(11) . . ?
C41 C40 C39 119.1(12) . . ?
C32 C41 C40 118.5(11) . . ?
C32 C41 C42 119.1(10) . . ?
C40 C41 C42 122.3(11) . . ?
C29 C42 C41 119.9(11) . . ?
C29 C42 C43 114.8(10) . . ?
C41 C42 C43 125.1(10) . . ?
C48 C43 C44 118.3(13) . . ?
C48 C43 C42 121.1(12) . . ?
C44 C43 C42 120.3(12) . . ?
C45 C44 C43 118.8(16) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 121.4(18) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 122.5(17) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C48 118.0(15) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
O49 C48 C43 113.7(12) . . ?
O49 C48 C47 125.4(15) . . ?
C43 C48 C47 120.9(16) . . ?
C48 O49 C50 117.8(11) . . ?
O49 C50 C51 107.3(12) . . ?
O49 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
O49 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C52 C51 C50 117.8(17) . . ?
C52 C51 H51A 107.9 . . ?
C50 C51 H51A 107.9 . . ?
C52 C51 H51B 107.9 . . ?
C50 C51 H51B 107.9 . . ?
H51A C51 H51B 107.2 . . ?
C51 C52 C53 118.0(15) . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C53 C52 H52B 107.8 . . ?
H52A C52 H52B 107.1 . . ?
C54 C53 C52 111.1(13) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 109.1(11) . . ?
C56 C55 C54 110.3(11) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 115.6(13) . . ?
C57 C56 H56A 108.4 . . ?
C55 C56 H56A 108.4 . . ?
C57 C56 H56B 108.4 . . ?
C55 C56 H56B 108.4 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 O58 110.0(10) . . ?
C56 C57 H57A 109.7 . . ?
O58 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
O58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C59 O58 C57 119.1(10) . . ?
O58 C59 C64 115.6(11) . . ?
O58 C59 C60 122.2(13) . . ?
C64 C59 C60 122.1(13) . . ?
C61 C60 C59 116.5(14) . . ?
C61 C60 H60 121.7 . . ?
C59 C60 H60 121.7 . . ?
C62 C61 C60 123.4(14) . . ?
C62 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C61 C62 C63 119.1(14) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 119.3(15) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C59 119.4(12) . . ?
C63 C64 C35 122.0(13) . . ?
C59 C64 C35 117.9(11) . . ?
C66 C65 C36 174.7(14) . . ?
C65 C66 C67 172.2(14) . . ?
C72 C67 C68 116.8(10) . . ?
C72 C67 C66 123.3(12) . . ?
C68 C67 C66 119.8(12) . . ?
C69 C68 C67 119.4(11) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
N70 C69 C68 123.3(10) . . ?
N70 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C71 N70 C69 116.2(9) . . ?
C71 N70 Yb2 123.4(7) . . ?
C69 N70 Yb2 120.0(7) . . ?
N70 C71 C72 123.2(11) . . ?
N70 C71 H71 118.4 . . ?
C72 C71 H71 118.4 . . ?
C67 C72 C71 120.5(11) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C82 C81 C40 168.6(14) . . ?
C81 C82 C83 174.8(16) . . ?
C82 C83 C86 109.3(11) . . ?
C82 C83 C85 112.4(14) . . ?
C86 C83 C85 113.3(16) . . ?
C82 C83 C84 106.1(14) . . ?
C86 C83 C84 107.8(17) . . ?
C85 C83 C84 107.6(13) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C91 C33 169.5(16) . . ?
C91 C92 C93 176.3(17) . . ?
C95 C93 C92 107.9(19) . . ?
C95 C93 C96 108(2) . . ?
C92 C93 C96 105.5(16) . . ?
C95 C93 C94 110.8(19) . . ?
C92 C93 C94 110.5(19) . . ?
C96 C93 C94 114(2) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C2 C3 -15(2) . . . . ?
Yb1 O1 C2 C1 166.6(7) . . . . ?
F1B C1 C2 O1 -82.9(15) . . . . ?
F1 C1 C2 O1 61.1(12) . . . . ?
F2 C1 C2 O1 -167.7(11) . . . . ?
F2B C1 C2 O1 152.0(14) . . . . ?
F3B C1 C2 O1 41.6(14) . . . . ?
F3 C1 C2 O1 -56.7(12) . . . . ?
F1B C1 C2 C3 98.2(15) . . . . ?
F1 C1 C2 C3 -117.8(12) . . . . ?
F2 C1 C2 C3 13.4(13) . . . . ?
F2B C1 C2 C3 -26.9(15) . . . . ?
F3B C1 C2 C3 -137.3(14) . . . . ?
F3 C1 C2 C3 124.5(12) . . . . ?
O1 C2 C3 C4 2(2) . . . . ?
C1 C2 C3 C4 -179.8(11) . . . . ?
Yb1 O2 C4 C3 7(2) . . . . ?
Yb1 O2 C4 C5 -170.0(8) . . . . ?
C2 C3 C4 O2 2(2) . . . . ?
C2 C3 C4 C5 178.6(12) . . . . ?
O2 C4 C5 F5 -49.4(18) . . . . ?
C3 C4 C5 F5 133.7(17) . . . . ?
O2 C4 C5 F6 68.2(17) . . . . ?
C3 C4 C5 F6 -108.8(17) . . . . ?
O2 C4 C5 F4 -177.9(16) . . . . ?
C3 C4 C5 F4 5(2) . . . . ?
Yb1 O3 C7 C8 10.3(19) . . . . ?
Yb1 O3 C7 C6 -172.7(8) . . . . ?
F9 C6 C7 O3 -160.7(13) . . . . ?
F7 C6 C7 O3 78.6(15) . . . . ?
F8 C6 C7 O3 -36.7(16) . . . . ?
F9 C6 C7 C8 16.8(18) . . . . ?
F7 C6 C7 C8 -103.9(12) . . . . ?
F8 C6 C7 C8 140.7(10) . . . . ?
O3 C7 C8 C7 -5.4(10) . . . 4 ?
C6 C7 C8 C7 177.7(12) . . . 4 ?
Yb2 O11 C12 C13 3(2) . . . . ?
Yb2 O11 C12 C11 -174.7(8) . . . . ?
F11 C11 C12 O11 105.9(14) . . . . ?
F13B C11 C12 O11 174.0(12) . . . . ?
F13 C11 C12 O11 -29.1(16) . . . . ?
F12B C11 C12 O11 -48.7(16) . . . . ?
F11B C11 C12 O11 58.8(13) . . . . ?
F12 C11 C12 O11 -139.6(11) . . . . ?
F11 C11 C12 C13 -71.6(17) . . . . ?
F13B C11 C12 C13 -3.5(19) . . . . ?
F13 C11 C12 C13 153.4(14) . . . . ?
F12B C11 C12 C13 133.8(14) . . . . ?
F11B C11 C12 C13 -118.8(14) . . . . ?
F12 C11 C12 C13 42.8(15) . . . . ?
O11 C12 C13 C14 3(3) . . . . ?
C11 C12 C13 C14 -179.6(12) . . . . ?
Yb2 O12 C14 C13 -8(2) . . . . ?
Yb2 O12 C14 C15 171.5(8) . . . . ?
C12 C13 C14 O12 0(3) . . . . ?
C12 C13 C14 C15 -179.8(14) . . . . ?
O12 C14 C15 F14 159.6(14) . . . . ?
C13 C14 C15 F14 -21(2) . . . . ?
O12 C14 C15 F15 -77.9(18) . . . . ?
C13 C14 C15 F15 101.6(18) . . . . ?
O12 C14 C15 F16 41.4(17) . . . . ?
C13 C14 C15 F16 -139.2(15) . . . . ?
Yb2 O13 C17 C18 1.2(18) . . . . ?
Yb2 O13 C17 C16 172.6(7) . . . . ?
F19 C16 C17 O13 40.0(15) . . . . ?
F17 C16 C17 O13 -83.7(15) . . . . ?
F18 C16 C17 O13 157.3(11) . . . . ?
F19 C16 C17 C18 -148.0(10) . . . . ?
F17 C16 C17 C18 88.4(14) . . . . ?
F18 C16 C17 C18 -30.7(16) . . . . ?
O13 C17 C18 C17 -0.6(9) . . . 4_566 ?
C16 C17 C18 C17 -171.4(12) . . . 4_566 ?
C26 N21 C22 C23 1.4(18) . . . . ?
Yb1 N21 C22 C23 -169.9(10) . . . . ?
N21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -5.0(19) . . . . ?
C22 C23 C24 C27 175.9(12) . . . . ?
C23 C24 C25 C26 6.8(18) . . . . ?
C27 C24 C25 C26 -174.2(12) . . . . ?
C22 N21 C26 C25 0.5(16) . . . . ?
Yb1 N21 C26 C25 171.8(8) . . . . ?
C24 C25 C26 N21 -4.7(18) . . . . ?
C42 C29 C30 C31 4(2) . . . . ?
C28 C29 C30 C31 -177.0(13) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C30 C31 C32 C33 177.5(13) . . . . ?
C30 C31 C32 C41 -1(2) . . . . ?
C31 C32 C33 C34 179.9(13) . . . . ?
C41 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C91 2.3(19) . . . . ?
C41 C32 C33 C91 -179.0(12) . . . . ?
C32 C33 C34 C39 1.1(19) . . . . ?
C91 C33 C34 C39 178.4(12) . . . . ?
C32 C33 C34 C35 -175.7(11) . . . . ?
C91 C33 C34 C35 2(2) . . . . ?
C33 C34 C35 C36 -177.9(13) . . . . ?
C39 C34 C35 C36 5.3(18) . . . . ?
C33 C34 C35 C64 6(2) . . . . ?
C39 C34 C35 C64 -170.9(11) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C64 C35 C36 C37 179.9(11) . . . . ?
C34 C35 C36 C65 -178.1(11) . . . . ?
C64 C35 C36 C65 -1.7(19) . . . . ?
C35 C36 C37 C38 -9(2) . . . . ?
C65 C36 C37 C38 172.6(12) . . . . ?
C36 C37 C38 C39 6(2) . . . . ?
C37 C38 C39 C34 4(2) . . . . ?
C37 C38 C39 C40 177.3(12) . . . . ?
C33 C34 C39 C38 174.3(13) . . . . ?
C35 C34 C39 C38 -8.7(17) . . . . ?
C33 C34 C39 C40 0.6(17) . . . . ?
C35 C34 C39 C40 177.6(12) . . . . ?
C38 C39 C40 C81 13.8(18) . . . . ?
C34 C39 C40 C81 -172.5(12) . . . . ?
C38 C39 C40 C41 -175.7(12) . . . . ?
C34 C39 C40 C41 -1.9(17) . . . . ?
C33 C32 C41 C40 0.0(19) . . . . ?
C31 C32 C41 C40 178.8(12) . . . . ?
C33 C32 C41 C42 -176.5(11) . . . . ?
C31 C32 C41 C42 2(2) . . . . ?
C81 C40 C41 C32 171.5(13) . . . . ?
C39 C40 C41 C32 1.6(18) . . . . ?
C81 C40 C41 C42 -12(2) . . . . ?
C39 C40 C41 C42 178.0(12) . . . . ?
C30 C29 C42 C41 -3(2) . . . . ?
C28 C29 C42 C41 178.0(12) . . . . ?
C30 C29 C42 C43 -177.6(12) . . . . ?
C28 C29 C42 C43 3(2) . . . . ?
C32 C41 C42 C29 0(2) . . . . ?
C40 C41 C42 C29 -176.5(13) . . . . ?
C32 C41 C42 C43 174.0(12) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C29 C42 C43 C48 -78.5(16) . . . . ?
C41 C42 C43 C48 107.1(15) . . . . ?
C29 C42 C43 C44 95.4(15) . . . . ?
C41 C42 C43 C44 -78.9(17) . . . . ?
C48 C43 C44 C45 1(2) . . . . ?
C42 C43 C44 C45 -173.4(15) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C44 C43 C48 O49 179.2(11) . . . . ?
C42 C43 C48 O49 -6.7(18) . . . . ?
C44 C43 C48 C47 0(2) . . . . ?
C42 C43 C48 C47 173.9(14) . . . . ?
C46 C47 C48 O49 -179.1(15) . . . . ?
C46 C47 C48 C43 0(3) . . . . ?
C43 C48 O49 C50 177.4(12) . . . . ?
C47 C48 O49 C50 -3(2) . . . . ?
C48 O49 C50 C51 -169.7(12) . . . . ?
O49 C50 C51 C52 -64.4(19) . . . . ?
C50 C51 C52 C53 70(2) . . . . ?
C51 C52 C53 C54 167.3(19) . . . . ?
C52 C53 C54 C55 -179.2(16) . . . . ?
C53 C54 C55 C56 178.8(15) . . . . ?
C54 C55 C56 C57 -174.4(14) . . . . ?
C55 C56 C57 O58 -57.1(16) . . . . ?
C56 C57 O58 C59 178.8(11) . . . . ?
C57 O58 C59 C64 -161.7(11) . . . . ?
C57 O58 C59 C60 19.2(18) . . . . ?
O58 C59 C60 C61 -178.4(14) . . . . ?
C64 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C60 C61 C62 C63 -2(3) . . . . ?
C61 C62 C63 C64 3(3) . . . . ?
C62 C63 C64 C59 -2(2) . . . . ?
C62 C63 C64 C35 -172.0(13) . . . . ?
O58 C59 C64 C63 179.6(12) . . . . ?
C60 C59 C64 C63 -1(2) . . . . ?
O58 C59 C64 C35 -9.7(17) . . . . ?
C60 C59 C64 C35 169.4(13) . . . . ?
C36 C35 C64 C63 66.2(18) . . . . ?
C34 C35 C64 C63 -117.5(15) . . . . ?
C36 C35 C64 C59 -104.3(15) . . . . ?
C34 C35 C64 C59 72.0(16) . . . . ?
C72 C67 C68 C69 4.6(18) . . . . ?
C66 C67 C68 C69 -173.8(12) . . . . ?
C67 C68 C69 N70 1.5(18) . . . . ?
C68 C69 N70 C71 -7.1(16) . . . . ?
C68 C69 N70 Yb2 166.2(9) . . . . ?
C69 N70 C71 C72 6.6(15) . . . . ?
Yb2 N70 C71 C72 -166.4(8) . . . . ?
C68 C67 C72 C71 -5.2(18) . . . . ?
C66 C67 C72 C71 173.2(11) . . . . ?
N70 C71 C72 C67 -0.5(18) . . . . ?
C41 C40 C81 C82 155(7) . . . . ?
C39 C40 C81 C82 -35(8) . . . . ?
C34 C33 C91 C92 145(9) . . . . ?
C32 C33 C91 C92 -37(10) . . . . ?

#------------------------------------------------------------------------------#
#                                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 ISH82                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_ISH71
_database_code_depnum_ccdc_archive 'CCDC 2390932'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 08 fevrier 2024                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C75 H57 F18 N2 O8 Yb'
_chemical_formula_sum            'C75 H57 F18 N2 O8 Yb'
_chemical_formula_weight         1629.26
_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        'C 2 2 2'
_space_group_name_Hall           'C 2 2'
_space_group_IT_number           21
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.9044(14)
_cell_length_b                   43.294(3)
_cell_length_c                   16.8567(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16715.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.5147
_cell_measurement_theta_max      27.3651
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0270531
_diffrn_orient_matrix_UB_21      -0.0210407
_diffrn_orient_matrix_UB_31      -0.0270479
_diffrn_orient_matrix_UB_12      0.0012301
_diffrn_orient_matrix_UB_22      -0.0187855
_diffrn_orient_matrix_UB_32      0.0133830
_diffrn_orient_matrix_UB_13      -0.0464550
_diffrn_orient_matrix_UB_23      0.0193410
_diffrn_orient_matrix_UB_33      0.0314186


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             6536
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.207
_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  0.649
_exptl_absorpt_correction_T_max  0.865

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        3                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      568                                       #
#    . Total length of scans  :   374.00 (deg.)                                #
#    . Mean rotation speed    :    13.98 sec./deg.                             #
#    . Total exposition time  :      1 h  7 min. [67 min.]                     #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      388                                       #
#    . Total length of scans  :   194.00 (deg.)                                #
#    . Mean rotation speed    :    20.00 sec./deg.                             #
#    . Total exposition time  :      1 h  4 min. [64 min.]                     #
#                                                                              #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    54.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  3 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7  216.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0680
_diffrn_reflns_av_r_equivalents  0.0649
_diffrn_reflns_number            58690
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             19145
_reflns_number_gt                11602
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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.

Squeeze procedure was used to remove the contribution of disordered solvent
molecule(s).
;

#------------------------------------------------------------------------------#
#                            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)+(0.0741P)²+86.2147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19145
_refine_ls_number_parameters     955
_refine_ls_number_restraints     633
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.153
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.74035(3) 1.000000 1.000000 0.0292(2) Uani 1 2 d S T P . .
Yb2 Yb 0.25922(3) 0.500000 0.500000 0.0290(2) Uani 1 2 d S T P . .
O1 O 0.6634(4) 1.0041(3) 0.9159(5) 0.034(2) Uani 1 1 d . U . . .
O2 O 0.7716(4) 1.0255(2) 0.8869(6) 0.037(2) Uani 1 1 d . U . . .
O3 O 0.8196(4) 1.0271(2) 1.0439(5) 0.033(2) Uani 1 1 d . U . . .
O11 O 0.3364(4) 0.4965(3) 0.5821(6) 0.045(3) Uani 1 1 d . . . . .
O12 O 0.2269(4) 0.4749(2) 0.6130(5) 0.032(2) Uani 1 1 d . . . . .
O13 O 0.1802(4) 0.4729(2) 0.4554(6) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.5827(8) 1.0168(2) 0.8391(6) 0.071(5) Uani 1 1 d D U . . .
C2 C 0.6513(7) 1.0183(3) 0.8615(8) 0.058(4) Uani 1 1 d D U . . .
C3 C 0.6868(8) 1.0353(4) 0.8086(11) 0.058(4) Uani 1 1 d . U . . .
H3 H 0.671182 1.044989 0.762761 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7481(7) 1.0370(4) 0.8280(8) 0.040(3) Uani 1 1 d . U . . .
C5 C 0.7866(9) 1.0565(5) 0.7736(10) 0.054(4) Uani 1 1 d . U . . .
C6 C 0.9088(8) 1.0506(5) 1.0705(12) 0.054(5) Uani 1 1 d . . . . .
C7 C 0.8715(7) 1.0234(4) 1.0351(10) 0.046(4) Uani 1 1 d . . . . .
C8 C 0.9019(9) 1.000000 1.000000 0.056(6) Uani 1 2 d S T P . .
H8 H 0.943412 0.999999 1.000001 0.067 Uiso 1 2 calc R U P . .
C11 C 0.4080(9) 0.4864(3) 0.6778(7) 0.084(5) Uani 1 1 d D U . . .
C12 C 0.3475(7) 0.4835(3) 0.6506(10) 0.051(4) Uani 1 1 d . U . . .
C13 C 0.3086(9) 0.4671(4) 0.6955(12) 0.064(4) Uani 1 1 d . U . . .
H13 H 0.320848 0.458056 0.744028 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2529(8) 0.4637(4) 0.6710(10) 0.052(4) Uani 1 1 d . U . . .
C15 C 0.2116(10) 0.4452(5) 0.7264(11) 0.060(4) Uani 1 1 d . U . . .
C16 C 0.0908(8) 0.4490(4) 0.4288(12) 0.052(5) Uani 1 1 d . . . . .
C17 C 0.1246(6) 0.4764(4) 0.4615(8) 0.036(4) Uani 1 1 d . . . . .
C18 C 0.0961(7) 0.500000 0.500000 0.040(5) Uani 1 2 d S T P . .
H18 H 0.054574 0.500001 0.500000 0.048 Uiso 1 2 calc R U P . .
N21 N 0.7045(5) 0.9457(3) 0.9824(7) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.6487(7) 0.9400(3) 0.9566(8) 0.036(4) Uani 1 1 d . . . . .
H22 H 0.621917 0.956751 0.954855 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6291(7) 0.9109(4) 0.9327(11) 0.050(5) Uani 1 1 d . . . . .
H23 H 0.589760 0.907861 0.916678 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6684(6) 0.8863(4) 0.9328(8) 0.033(3) Uani 1 1 d . . . . .
C25 C 0.7242(7) 0.8913(3) 0.9593(9) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.751405 0.874742 0.961052 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7412(6) 0.9211(3) 0.9839(6) 0.026(3) Uani 1 1 d . . . . .
H26 H 0.779948 0.924140 1.002332 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6500(7) 0.8571(4) 0.9021(10) 0.051(5) Uani 1 1 d . . . . .
C28 C 0.6298(7) 0.8337(3) 0.8784(9) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.6039(6) 0.8057(3) 0.8459(8) 0.040(2) Uani 1 1 d . U . . .
C30 C 0.6413(6) 0.7792(3) 0.8361(8) 0.042(2) Uani 1 1 d . U . . .
H30 H 0.681337 0.780396 0.850508 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6191(6) 0.7525(3) 0.8061(8) 0.041(2) Uani 1 1 d . U . . .
H31 H 0.643914 0.735050 0.800408 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5586(6) 0.7501(3) 0.7828(8) 0.034(2) Uani 1 1 d . U . . .
C33 C 0.5367(5) 0.7221(3) 0.7578(7) 0.028(2) Uani 1 1 d D U . . .
C34 C 0.4773(5) 0.7200(3) 0.7356(6) 0.028(2) Uani 1 1 d . U . . .
C35 C 0.4525(6) 0.6915(3) 0.7026(7) 0.035(3) Uani 1 1 d . U . . .
C36 C 0.3935(6) 0.6902(3) 0.6817(7) 0.033(3) Uani 1 1 d . U . . .
C37 C 0.3577(6) 0.7162(3) 0.6968(8) 0.041(3) Uani 1 1 d . U . . .
H37 H 0.316612 0.714376 0.690445 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3805(6) 0.7431(3) 0.7196(9) 0.043(3) Uani 1 1 d . U . . .
H38 H 0.355963 0.760719 0.723812 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4407(6) 0.7458(3) 0.7378(7) 0.032(2) Uani 1 1 d . U . . .
C40 C 0.4633(6) 0.7750(3) 0.7687(7) 0.035(2) Uani 1 1 d . U . . .
C41 C 0.5224(5) 0.7777(3) 0.7907(7) 0.031(2) Uani 1 1 d . U . . .
C42 C 0.5470(6) 0.8057(3) 0.8218(8) 0.034(2) Uani 1 1 d . U . . .
C43 C 0.5148(7) 0.8334(4) 0.8351(9) 0.045(5) Uani 1 1 d . . . . .
C44 C 0.4796(6) 0.8365(4) 0.9055(9) 0.049(4) Uani 1 1 d . . . . .
H44 H 0.475535 0.819456 0.940456 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4522(10) 0.8635(5) 0.9224(13) 0.087(7) Uani 1 1 d . . . . .
H45 H 0.427613 0.864815 0.967712 0.105 Uiso 1 1 calc R U . . .
C46 C 0.4597(9) 0.8897(5) 0.8735(14) 0.075(7) Uani 1 1 d . . . . .
H46 H 0.441424 0.908536 0.888083 0.090 Uiso 1 1 calc R U . . .
C47 C 0.4928(11) 0.8888(4) 0.8053(13) 0.064(5) Uani 1 1 d . . . . .
H47 H 0.495969 0.906494 0.772207 0.076 Uiso 1 1 calc R U . . .
C48 C 0.5219(8) 0.8610(5) 0.7854(14) 0.071(7) Uani 1 1 d . . . . .
O49 O 0.5552(5) 0.8551(2) 0.7230(7) 0.063(3) Uani 1 1 d . . . . .
C50 C 0.5659(8) 0.8803(4) 0.6693(12) 0.082(5) Uani 1 1 d . . . . .
H50A H 0.578566 0.898862 0.699075 0.098 Uiso 1 1 calc R U . . .
H50B H 0.529731 0.885502 0.639893 0.098 Uiso 1 1 calc R U . . .
C51 C 0.6128(11) 0.8704(5) 0.6125(11) 0.112(8) Uani 1 1 d . . . . .
H51A H 0.625653 0.888771 0.582148 0.134 Uiso 1 1 calc R U . . .
H51B H 0.646720 0.863171 0.643878 0.134 Uiso 1 1 calc R U . . .
C52 C 0.5977(10) 0.8467(4) 0.5572(12) 0.100(7) Uani 1 1 d . . . . .
H52A H 0.626751 0.846625 0.513718 0.119 Uiso 1 1 calc R U . . .
H52B H 0.559182 0.851616 0.533750 0.119 Uiso 1 1 calc R U . . .
C53 C 0.5949(11) 0.8123(4) 0.5964(12) 0.116(8) Uani 1 1 d . . . . .
H53A H 0.630493 0.808487 0.628254 0.140 Uiso 1 1 calc R U . . .
H53B H 0.560609 0.810698 0.631867 0.140 Uiso 1 1 calc R U . . .
C54 C 0.5903(8) 0.7882(4) 0.5298(9) 0.073(5) Uani 1 1 d . . . . .
H54A H 0.626047 0.788771 0.496769 0.087 Uiso 1 1 calc R U . . .
H54B H 0.556528 0.793051 0.495390 0.087 Uiso 1 1 calc R U . . .
C55 C 0.5826(9) 0.7548(4) 0.5662(10) 0.079(5) Uani 1 1 d . . . . .
H55A H 0.614423 0.750612 0.604432 0.095 Uiso 1 1 calc R U . . .
H55B H 0.544989 0.753554 0.594986 0.095 Uiso 1 1 calc R U . . .
C56 C 0.5838(6) 0.7304(3) 0.4999(11) 0.065(4) Uani 1 1 d . . . . .
H56A H 0.549183 0.733267 0.465492 0.079 Uiso 1 1 calc R U . . .
H56B H 0.619015 0.733625 0.466946 0.079 Uiso 1 1 calc R U . . .
C57 C 0.5840(7) 0.6982(4) 0.5308(10) 0.074(5) Uani 1 1 d . . . . .
H57A H 0.583590 0.683563 0.485742 0.089 Uiso 1 1 calc R U . . .
H57B H 0.620180 0.694667 0.561582 0.089 Uiso 1 1 calc R U . . .
O58 O 0.5329(4) 0.6926(2) 0.5817(6) 0.053(2) Uani 1 1 d . . . . .
C59 C 0.5260(7) 0.6640(4) 0.6172(10) 0.053(5) Uani 1 1 d . . . . .
C60 C 0.5531(9) 0.6367(5) 0.5889(14) 0.079(7) Uani 1 1 d . . . . .
H60 H 0.577263 0.637226 0.543146 0.095 Uiso 1 1 calc R U . . .
C61 C 0.5442(10) 0.6106(5) 0.6270(15) 0.082(7) Uani 1 1 d . . . . .
H61 H 0.563339 0.592447 0.609128 0.098 Uiso 1 1 calc R U . . .
C62 C 0.5091(12) 0.6090(4) 0.6901(14) 0.076(7) Uani 1 1 d . . . . .
H62 H 0.503782 0.589982 0.717285 0.091 Uiso 1 1 calc R U . . .
C63 C 0.4788(7) 0.6370(4) 0.7170(12) 0.056(5) Uani 1 1 d . . . . .
H63 H 0.452798 0.636157 0.760853 0.067 Uiso 1 1 calc R U . . .
C64 C 0.4877(7) 0.6628(3) 0.6808(9) 0.039(4) Uani 1 1 d . . . . .
C65 C 0.3696(6) 0.6632(4) 0.6474(9) 0.041(4) Uani 1 1 d . . . . .
C66 C 0.3504(7) 0.6417(4) 0.6105(11) 0.049(4) Uani 1 1 d . . . . .
C67 C 0.3310(7) 0.6127(4) 0.5778(10) 0.043(4) Uani 1 1 d . . . . .
C68 C 0.3697(6) 0.5884(3) 0.5693(8) 0.030(3) Uani 1 1 d . . . . .
H68 H 0.409722 0.591120 0.582332 0.036 Uiso 1 1 calc R U . . .
C69 C 0.3507(7) 0.5605(4) 0.5424(10) 0.044(4) Uani 1 1 d . . . . .
H69 H 0.377937 0.544005 0.537655 0.052 Uiso 1 1 calc R U . . .
N70 N 0.2951(5) 0.5555(3) 0.5224(6) 0.028(3) Uani 1 1 d . . . . .
C71 C 0.2589(7) 0.5793(3) 0.5214(7) 0.029(3) Uani 1 1 d . . . . .
H71 H 0.219919 0.576259 0.503668 0.035 Uiso 1 1 calc R U . . .
C72 C 0.2759(7) 0.6081(4) 0.5451(8) 0.039(4) Uani 1 1 d . . . . .
H72 H 0.249984 0.625103 0.539159 0.047 Uiso 1 1 calc R U . . .
C81 C 0.4252(6) 0.8013(3) 0.7584(9) 0.038(3) Uani 1 1 d . . . . .
C82 C 0.3849(8) 0.8197(3) 0.7531(11) 0.054(4) Uani 1 1 d . . . . .
C83 C 0.3356(8) 0.8408(4) 0.7417(14) 0.082(6) Uani 1 1 d . . . . .
C84 C 0.3160(10) 0.8533(6) 0.8273(17) 0.123(10) Uani 1 1 d . . . . .
H84A H 0.282963 0.867492 0.821192 0.184 Uiso 1 1 calc R U . . .
H84B H 0.304395 0.835856 0.860732 0.184 Uiso 1 1 calc R U . . .
H84C H 0.348736 0.864225 0.852105 0.184 Uiso 1 1 calc R U . . .
C85 C 0.3547(10) 0.8685(4) 0.6965(15) 0.101(8) Uani 1 1 d . . . . .
H85A H 0.321523 0.882475 0.689119 0.152 Uiso 1 1 calc R U . . .
H85B H 0.385616 0.879176 0.725958 0.152 Uiso 1 1 calc R U . . .
H85C H 0.369731 0.862104 0.644565 0.152 Uiso 1 1 calc R U . . .
C86 C 0.2860(10) 0.8235(5) 0.700(2) 0.166(16) Uani 1 1 d . . . . .
H86A H 0.252883 0.837472 0.692007 0.250 Uiso 1 1 calc R U . . .
H86B H 0.299766 0.816032 0.648159 0.250 Uiso 1 1 calc R U . . .
H86C H 0.273814 0.805902 0.732378 0.250 Uiso 1 1 calc R U . . .
C91 C 0.5785(17) 0.6967(8) 0.765(2) 0.057(3) Uani 0.60(3) 1 d D U P A 1
C92 C 0.6169(12) 0.6787(7) 0.7515(19) 0.060(3) Uani 0.60(3) 1 d D U P A 1
C93 C 0.6681(10) 0.6564(5) 0.7591(14) 0.063(3) Uani 0.60(3) 1 d D U P A 1
C94 C 0.6866(11) 0.6464(6) 0.6763(16) 0.072(4) Uani 0.60(3) 1 d D U P A 1
H94A H 0.698953 0.664531 0.645864 0.108 Uiso 0.60(3) 1 calc R U P A 1
H94B H 0.719205 0.631783 0.680238 0.108 Uiso 0.60(3) 1 calc R U P A 1
H94C H 0.653680 0.636412 0.649501 0.108 Uiso 0.60(3) 1 calc R U P A 1
C95 C 0.6487(14) 0.6289(6) 0.8081(18) 0.069(4) Uani 0.60(3) 1 d D U P A 1
H95A H 0.637048 0.635847 0.861014 0.104 Uiso 0.60(3) 1 calc R U P A 1
H95B H 0.615555 0.618776 0.782034 0.104 Uiso 0.60(3) 1 calc R U P A 1
H95C H 0.681080 0.614147 0.812771 0.104 Uiso 0.60(3) 1 calc R U P A 1
C96 C 0.7178(10) 0.6737(6) 0.8002(18) 0.067(4) Uani 0.60(3) 1 d D U P A 1
H96A H 0.729573 0.691309 0.767562 0.100 Uiso 0.60(3) 1 calc R U P A 1
H96B H 0.704475 0.681015 0.852127 0.100 Uiso 0.60(3) 1 calc R U P A 1
H96C H 0.751086 0.659723 0.807280 0.100 Uiso 0.60(3) 1 calc R U P A 1
C91B C 0.580(3) 0.6978(13) 0.744(3) 0.057(3) Uani 0.40(3) 1 d D U P A 2
C92B C 0.6108(15) 0.6798(9) 0.777(2) 0.060(3) Uani 0.40(3) 1 d D U P A 2
C93B C 0.6635(13) 0.6591(6) 0.7930(17) 0.063(3) Uani 0.40(3) 1 d D U P A 2
C94B C 0.6932(15) 0.6522(9) 0.714(2) 0.072(4) Uani 0.40(3) 1 d D U P A 2
H94D H 0.706729 0.671504 0.690234 0.108 Uiso 0.40(3) 1 calc R U P A 2
H94E H 0.726609 0.638483 0.723262 0.108 Uiso 0.40(3) 1 calc R U P A 2
H94F H 0.665360 0.642066 0.678514 0.108 Uiso 0.40(3) 1 calc R U P A 2
C95B C 0.6418(19) 0.6297(8) 0.832(2) 0.069(4) Uani 0.40(3) 1 d D U P A 2
H95D H 0.622890 0.634813 0.882721 0.104 Uiso 0.40(3) 1 calc R U P A 2
H95E H 0.613631 0.619451 0.797292 0.104 Uiso 0.40(3) 1 calc R U P A 2
H95F H 0.674880 0.615867 0.842039 0.104 Uiso 0.40(3) 1 calc R U P A 2
C96B C 0.7045(16) 0.6767(9) 0.848(2) 0.067(4) Uani 0.40(3) 1 d D U P A 2
H96D H 0.717943 0.695539 0.821705 0.100 Uiso 0.40(3) 1 calc R U P A 2
H96E H 0.683730 0.682125 0.896972 0.100 Uiso 0.40(3) 1 calc R U P A 2
H96F H 0.738144 0.663637 0.861029 0.100 Uiso 0.40(3) 1 calc R U P A 2
F1 F 0.5684(5) 0.9881(3) 0.8223(9) 0.067(2) Uani 0.69(2) 1 d D . P B 1
F2 F 0.5698(5) 1.0377(3) 0.7843(8) 0.067(2) Uani 0.69(2) 1 d D . P B 1
F3 F 0.5522(4) 1.0259(3) 0.9061(7) 0.067(2) Uani 0.69(2) 1 d D . P B 1
F1B F 0.5520(6) 1.0355(6) 0.8823(16) 0.067(2) Uani 0.31(2) 1 d D . P B 2
F2B F 0.5796(8) 1.0235(8) 0.7603(9) 0.067(2) Uani 0.31(2) 1 d D . P B 2
F3B F 0.5663(8) 0.9868(3) 0.8475(18) 0.067(2) Uani 0.31(2) 1 d D . P B 2
F4 F 0.7626(7) 1.0680(4) 0.7137(10) 0.147(6) Uani 1 1 d . U . . .
F5 F 0.8332(7) 1.0440(3) 0.7596(10) 0.137(6) Uani 1 1 d . U . . .
F6 F 0.8002(8) 1.0812(3) 0.8062(11) 0.152(6) Uani 1 1 d . U . . .
F7 F 0.9062(6) 1.0740(3) 1.0208(7) 0.097(5) Uani 1 1 d . . . . .
F8 F 0.8862(5) 1.0606(3) 1.1392(7) 0.073(3) Uani 1 1 d . . . . .
F9 F 0.9641(5) 1.0440(3) 1.0789(9) 0.107(5) Uani 1 1 d . . . . .
F11 F 0.4432(7) 0.4624(3) 0.6715(14) 0.081(3) Uani 0.473(12) 1 d D . P C 1
F12 F 0.4084(7) 0.4913(4) 0.7594(8) 0.081(3) Uani 0.473(12) 1 d D . P C 1
F13 F 0.4381(9) 0.5110(3) 0.6532(13) 0.081(3) Uani 0.473(12) 1 d D . P C 1
F11B F 0.4418(7) 0.4725(4) 0.6192(10) 0.081(3) Uani 0.527(12) 1 d D . P C 2
F12B F 0.4269(9) 0.5157(3) 0.6730(13) 0.081(3) Uani 0.527(12) 1 d D . P C 2
F13B F 0.4330(7) 0.4748(4) 0.7422(10) 0.081(3) Uani 0.527(12) 1 d D . P C 2
F14 F 0.2294(6) 0.4451(4) 0.8012(6) 0.121(5) Uani 1 1 d . U . . .
F15 F 0.2026(7) 0.4176(3) 0.6952(9) 0.121(5) Uani 1 1 d . U . . .
F16 F 0.1589(6) 0.4574(3) 0.7318(8) 0.099(4) Uani 1 1 d . U . . .
F17 F 0.0859(6) 0.4265(3) 0.4809(9) 0.109(5) Uani 1 1 d . . . . .
F18 F 0.0357(4) 0.4571(3) 0.4072(7) 0.080(4) Uani 1 1 d . . . . .
F19 F 0.1124(5) 0.4376(2) 0.3649(7) 0.069(3) 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 O1 2.267(7) . ?
Yb1 O1 2.267(7) 4_577 ?
Yb1 O3 2.284(9) 4_577 ?
Yb1 O3 2.284(9) . ?
Yb1 O2 2.316(10) 4_577 ?
Yb1 O2 2.316(10) . ?
Yb1 N21 2.508(12) . ?
Yb1 N21 2.508(12) 4_577 ?
Yb1 C2 3.200(16) 4_577 ?
Yb1 C2 3.200(16) . ?
Yb2 O11 2.249(10) . ?
Yb2 O11 2.249(10) 4_566 ?
Yb2 O13 2.284(10) 4_566 ?
Yb2 O13 2.284(10) . ?
Yb2 O12 2.316(9) 4_566 ?
Yb2 O12 2.316(9) . ?
Yb2 N70 2.567(11) 4_566 ?
Yb2 N70 2.567(11) . ?
O1 C2 1.140(17) . ?
O2 C4 1.235(15) . ?
O3 C7 1.207(18) . ?
O11 C12 1.311(17) . ?
O12 C14 1.241(19) . ?
O13 C17 1.285(16) . ?
C1 F1B 1.299(12) . ?
C1 F1 1.313(11) . ?
C1 F2 1.328(11) . ?
C1 F3B 1.357(11) . ?
C1 F2B 1.363(12) . ?
C1 F3 1.385(11) . ?
C1 C2 1.62(2) . ?
C2 C3 1.41(2) . ?
C3 C4 1.44(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.53(2) . ?
C5 F5 1.22(2) . ?
C5 F6 1.24(2) . ?
C5 F4 1.25(2) . ?
C6 F9 1.30(2) . ?
C6 F7 1.32(2) . ?
C6 F8 1.34(2) . ?
C6 C7 1.57(2) . ?
C7 C8 1.366(18) . ?
C8 H8 0.9500 . ?
C11 F11 1.317(13) . ?
C11 F13B 1.327(13) . ?
C11 F13 1.335(13) . ?
C11 F12B 1.344(14) . ?
C11 F11B 1.390(13) . ?
C11 F12 1.393(13) . ?
C11 C12 1.47(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.35(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.55(2) . ?
C15 F15 1.32(2) . ?
C15 F16 1.32(2) . ?
C15 F14 1.33(2) . ?
C16 F19 1.28(2) . ?
C16 F17 1.32(2) . ?
C16 F18 1.358(19) . ?
C16 C17 1.52(2) . ?
C17 C18 1.376(16) . ?
C18 H18 0.9500 . ?
N21 C26 1.355(16) . ?
N21 C22 1.373(18) . ?
C22 C23 1.398(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 C27 1.43(2) . ?
C25 C26 1.411(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.18(2) . ?
C28 C29 1.457(19) . ?
C29 C42 1.365(18) . ?
C29 C30 1.440(18) . ?
C30 C31 1.361(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.443(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(17) . ?
C32 C41 1.460(17) . ?
C33 C34 1.413(16) . ?
C33 C91B 1.46(2) . ?
C33 C91 1.47(2) . ?
C34 C39 1.396(18) . ?
C34 C35 1.470(17) . ?
C35 C36 1.397(18) . ?
C35 C64 1.525(18) . ?
C36 C65 1.414(18) . ?
C36 C37 1.415(17) . ?
C37 C38 1.335(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.459(16) . ?
C40 C41 1.409(16) . ?
C40 C81 1.446(19) . ?
C41 C42 1.436(17) . ?
C42 C43 1.43(2) . ?
C43 C44 1.44(2) . ?
C43 C48 1.47(3) . ?
C44 C45 1.36(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.41(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.38(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 O49 1.32(2) . ?
O49 C50 1.439(18) . ?
C50 C51 1.50(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.43(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.63(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.54(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.58(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.54(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.49(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O58 1.472(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O58 C59 1.387(19) . ?
C59 C64 1.39(2) . ?
C59 C60 1.42(2) . ?
C60 C61 1.31(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.34(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.47(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.29(2) . ?
C63 H63 0.9500 . ?
C65 C66 1.20(2) . ?
C66 C67 1.44(2) . ?
C67 C68 1.38(2) . ?
C67 C72 1.39(2) . ?
C68 C69 1.361(19) . ?
C68 H68 0.9500 . ?
C69 N70 1.336(18) . ?
C69 H69 0.9500 . ?
N70 C71 1.322(16) . ?
C71 C72 1.368(19) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C81 C82 1.22(2) . ?
C82 C83 1.46(2) . ?
C83 C85 1.49(3) . ?
C83 C86 1.53(3) . ?
C83 C84 1.60(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C92 1.19(3) . ?
C92 C93 1.53(3) . ?
C93 C95 1.515(15) . ?
C93 C94 1.521(15) . ?
C93 C96 1.528(15) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C91B C92B 1.19(3) . ?
C92B C93B 1.53(3) . ?
C93B C95B 1.518(16) . ?
C93B C94B 1.522(16) . ?
C93B C96B 1.524(16) . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 78.1(5) . 4_577 ?
O1 Yb1 O3 117.1(3) . 4_577 ?
O1 Yb1 O3 141.3(4) 4_577 4_577 ?
O1 Yb1 O3 141.3(4) . . ?
O1 Yb1 O3 117.1(4) 4_577 . ?
O3 Yb1 O3 74.7(5) 4_577 . ?
O1 Yb1 O2 142.3(4) . 4_577 ?
O1 Yb1 O2 71.9(4) 4_577 4_577 ?
O3 Yb1 O2 77.1(3) 4_577 4_577 ?
O3 Yb1 O2 74.5(3) . 4_577 ?
O1 Yb1 O2 71.9(4) . . ?
O1 Yb1 O2 142.3(4) 4_577 . ?
O3 Yb1 O2 74.5(3) 4_577 . ?
O3 Yb1 O2 77.1(3) . . ?
O2 Yb1 O2 144.0(5) 4_577 . ?
O1 Yb1 N21 75.2(4) . . ?
O1 Yb1 N21 75.3(4) 4_577 . ?
O3 Yb1 N21 75.0(4) 4_577 . ?
O3 Yb1 N21 141.2(4) . . ?
O2 Yb1 N21 75.6(4) 4_577 . ?
O2 Yb1 N21 116.8(4) . . ?
O1 Yb1 N21 75.3(4) . 4_577 ?
O1 Yb1 N21 75.2(4) 4_577 4_577 ?
O3 Yb1 N21 141.2(4) 4_577 4_577 ?
O3 Yb1 N21 75.0(4) . 4_577 ?
O2 Yb1 N21 116.8(4) 4_577 4_577 ?
O2 Yb1 N21 75.6(4) . 4_577 ?
N21 Yb1 N21 141.8(5) . 4_577 ?
O1 Yb1 C2 88.9(4) . 4_577 ?
O1 Yb1 C2 14.0(4) 4_577 4_577 ?
O3 Yb1 C2 128.0(4) 4_577 4_577 ?
O3 Yb1 C2 113.4(4) . 4_577 ?
O2 Yb1 C2 58.6(4) 4_577 4_577 ?
O2 Yb1 C2 156.3(4) . 4_577 ?
N21 Yb1 C2 69.3(4) . 4_577 ?
N21 Yb1 C2 86.4(4) 4_577 4_577 ?
O1 Yb1 C2 14.0(4) . . ?
O1 Yb1 C2 88.9(4) 4_577 . ?
O3 Yb1 C2 113.4(4) 4_577 . ?
O3 Yb1 C2 128.0(4) . . ?
O2 Yb1 C2 156.3(4) 4_577 . ?
O2 Yb1 C2 58.6(4) . . ?
N21 Yb1 C2 86.4(4) . . ?
N21 Yb1 C2 69.3(4) 4_577 . ?
C2 Yb1 C2 100.8(6) 4_577 . ?
O11 Yb2 O11 76.5(5) . 4_566 ?
O11 Yb2 O13 117.0(4) . 4_566 ?
O11 Yb2 O13 142.3(4) 4_566 4_566 ?
O11 Yb2 O13 142.3(4) . . ?
O11 Yb2 O13 117.0(4) 4_566 . ?
O13 Yb2 O13 75.2(5) 4_566 . ?
O11 Yb2 O12 142.1(4) . 4_566 ?
O11 Yb2 O12 73.4(4) 4_566 4_566 ?
O13 Yb2 O12 77.1(3) 4_566 4_566 ?
O13 Yb2 O12 73.5(3) . 4_566 ?
O11 Yb2 O12 73.4(4) . . ?
O11 Yb2 O12 142.1(4) 4_566 . ?
O13 Yb2 O12 73.5(3) 4_566 . ?
O13 Yb2 O12 77.1(3) . . ?
O12 Yb2 O12 142.7(5) 4_566 . ?
O11 Yb2 N70 77.1(4) . 4_566 ?
O11 Yb2 N70 73.8(5) 4_566 4_566 ?
O13 Yb2 N70 141.5(4) 4_566 4_566 ?
O13 Yb2 N70 74.0(4) . 4_566 ?
O12 Yb2 N70 114.9(3) 4_566 4_566 ?
O12 Yb2 N70 77.5(3) . 4_566 ?
O11 Yb2 N70 73.8(5) . . ?
O11 Yb2 N70 77.1(4) 4_566 . ?
O13 Yb2 N70 74.0(4) 4_566 . ?
O13 Yb2 N70 141.5(4) . . ?
O12 Yb2 N70 77.5(3) 4_566 . ?
O12 Yb2 N70 114.9(3) . . ?
N70 Yb2 N70 142.7(5) 4_566 . ?
C2 O1 Yb1 137.3(12) . . ?
C4 O2 Yb1 136.0(10) . . ?
C7 O3 Yb1 132.5(11) . . ?
C12 O11 Yb2 136.3(10) . . ?
C14 O12 Yb2 132.6(10) . . ?
C17 O13 Yb2 134.3(10) . . ?
F1 C1 F2 116.0(11) . . ?
F1B C1 F3B 112.9(12) . . ?
F1B C1 F2B 112.6(12) . . ?
F3B C1 F2B 107.0(11) . . ?
F1 C1 F3 108.7(10) . . ?
F2 C1 F3 105.0(10) . . ?
F1B C1 C2 111.7(11) . . ?
F1 C1 C2 109.3(11) . . ?
F2 C1 C2 110.5(10) . . ?
F3B C1 C2 106.6(11) . . ?
F2B C1 C2 105.6(10) . . ?
F3 C1 C2 106.8(9) . . ?
O1 C2 C3 130.4(17) . . ?
O1 C2 C1 113.8(12) . . ?
C3 C2 C1 115.7(12) . . ?
O1 C2 Yb1 28.7(8) . . ?
C3 C2 Yb1 102.8(11) . . ?
C1 C2 Yb1 141.2(7) . . ?
C2 C3 C4 116.4(16) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
O2 C4 C3 125.8(15) . . ?
O2 C4 C5 117.0(14) . . ?
C3 C4 C5 117.1(13) . . ?
F5 C5 F6 104(2) . . ?
F5 C5 F4 114.0(19) . . ?
F6 C5 F4 97.1(19) . . ?
F5 C5 C4 112.1(16) . . ?
F6 C5 C4 110.7(16) . . ?
F4 C5 C4 116.7(17) . . ?
F9 C6 F7 106.4(16) . . ?
F9 C6 F8 110.5(17) . . ?
F7 C6 F8 106.4(17) . . ?
F9 C6 C7 114.0(16) . . ?
F7 C6 C7 108.1(15) . . ?
F8 C6 C7 111.0(14) . . ?
O3 C7 C8 130.7(18) . . ?
O3 C7 C6 113.1(14) . . ?
C8 C7 C6 116.2(15) . . ?
C7 C8 C7 119(2) . 4_577 ?
C7 C8 H8 120.7 . . ?
C7 C8 H8 120.7 4_577 . ?
F11 C11 F13 106.8(14) . . ?
F13B C11 F12B 105.5(14) . . ?
F13B C11 F11B 100.2(12) . . ?
F12B C11 F11B 100.8(13) . . ?
F11 C11 F12 101.3(12) . . ?
F13 C11 F12 100.4(13) . . ?
F11 C11 C12 119.1(14) . . ?
F13B C11 C12 129.1(14) . . ?
F13 C11 C12 117.4(15) . . ?
F12B C11 C12 111.5(14) . . ?
F11B C11 C12 105.5(14) . . ?
F12 C11 C12 109.1(15) . . ?
O11 C12 C13 125.8(15) . . ?
O11 C12 C11 115.0(13) . . ?
C13 C12 C11 119.2(14) . . ?
C14 C13 C12 120.2(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O12 C14 C13 130.7(17) . . ?
O12 C14 C15 112.5(16) . . ?
C13 C14 C15 116.6(18) . . ?
F15 C15 F16 104.4(18) . . ?
F15 C15 F14 115.2(17) . . ?
F16 C15 F14 102.5(16) . . ?
F15 C15 C14 108.9(15) . . ?
F16 C15 C14 113.0(17) . . ?
F14 C15 C14 112.6(16) . . ?
F19 C16 F17 107.8(16) . . ?
F19 C16 F18 103.5(15) . . ?
F17 C16 F18 106.8(16) . . ?
F19 C16 C17 114.1(15) . . ?
F17 C16 C17 112.2(15) . . ?
F18 C16 C17 111.8(15) . . ?
O13 C17 C18 126.6(14) . . ?
O13 C17 C16 112.6(14) . . ?
C18 C17 C16 120.5(13) . . ?
C17 C18 C17 123.2(17) 4_566 . ?
C17 C18 H18 118.4 4_566 . ?
C17 C18 H18 118.4 . . ?
C26 N21 C22 116.2(12) . . ?
C26 N21 Yb1 122.0(9) . . ?
C22 N21 Yb1 120.7(10) . . ?
N21 C22 C23 123.5(15) . . ?
N21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C24 C23 C22 118.8(15) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 118.8(14) . . ?
C25 C24 C27 122.2(15) . . ?
C23 C24 C27 118.9(15) . . ?
C24 C25 C26 119.8(15) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N21 C26 C25 122.8(14) . . ?
N21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C24 174.1(18) . . ?
C27 C28 C29 177.3(19) . . ?
C42 C29 C30 122.2(12) . . ?
C42 C29 C28 120.1(13) . . ?
C30 C29 C28 117.6(12) . . ?
C31 C30 C29 119.8(13) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.4(13) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 119.8(12) . . ?
C33 C32 C41 122.6(12) . . ?
C31 C32 C41 117.5(11) . . ?
C32 C33 C34 119.3(11) . . ?
C32 C33 C91B 116(3) . . ?
C34 C33 C91B 124(3) . . ?
C32 C33 C91 113(2) . . ?
C34 C33 C91 127(2) . . ?
C39 C34 C33 121.3(11) . . ?
C39 C34 C35 116.8(11) . . ?
C33 C34 C35 121.8(11) . . ?
C36 C35 C34 120.2(12) . . ?
C36 C35 C64 114.7(11) . . ?
C34 C35 C64 124.9(12) . . ?
C35 C36 C65 120.7(12) . . ?
C35 C36 C37 119.0(11) . . ?
C65 C36 C37 120.3(12) . . ?
C38 C37 C36 121.3(12) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 121.0(13) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 120.8(11) . . ?
C34 C39 C40 119.2(13) . . ?
C38 C39 C40 119.5(12) . . ?
C41 C40 C81 123.1(12) . . ?
C41 C40 C39 120.4(12) . . ?
C81 C40 C39 115.2(12) . . ?
C40 C41 C42 123.0(12) . . ?
C40 C41 C32 117.1(12) . . ?
C42 C41 C32 120.0(11) . . ?
C29 C42 C43 116.5(12) . . ?
C29 C42 C41 119.0(12) . . ?
C43 C42 C41 124.3(12) . . ?
C42 C43 C44 119.8(15) . . ?
C42 C43 C48 122.5(16) . . ?
C44 C43 C48 117.2(17) . . ?
C45 C44 C43 120.8(18) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 121(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 122.2(19) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C46 C47 C48 118.7(19) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
O49 C48 C47 128(2) . . ?
O49 C48 C43 111.2(17) . . ?
C47 C48 C43 120(2) . . ?
C48 O49 C50 116.9(14) . . ?
O49 C50 C51 107.8(15) . . ?
O49 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
O49 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C52 C51 C50 116.6(18) . . ?
C52 C51 H51A 108.2 . . ?
C50 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C50 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 C53 113.7(17) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C52 109.2(16) . . ?
C54 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 C55 110.3(13) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 110.1(13) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C57 C56 C55 112.9(15) . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O58 C57 C56 110.8(13) . . ?
O58 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
O58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C59 O58 C57 119.4(12) . . ?
C64 C59 O58 116.0(14) . . ?
C64 C59 C60 120.4(18) . . ?
O58 C59 C60 123.4(18) . . ?
C61 C60 C59 119(2) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C60 C61 C62 122(2) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C63 119(2) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C64 C63 C62 119.6(19) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C59 119.9(15) . . ?
C63 C64 C35 120.5(15) . . ?
C59 C64 C35 119.4(14) . . ?
C66 C65 C36 173.1(18) . . ?
C65 C66 C67 170(2) . . ?
C68 C67 C72 115.5(14) . . ?
C68 C67 C66 120.4(15) . . ?
C72 C67 C66 123.7(15) . . ?
C69 C68 C67 120.4(14) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
N70 C69 C68 122.1(15) . . ?
N70 C69 H69 118.9 . . ?
C68 C69 H69 118.9 . . ?
C71 N70 C69 118.4(13) . . ?
C71 N70 Yb2 121.8(9) . . ?
C69 N70 Yb2 119.5(11) . . ?
N70 C71 C72 121.9(14) . . ?
N70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C71 C72 C67 120.3(15) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C82 C81 C40 168.0(15) . . ?
C81 C82 C83 176.2(18) . . ?
C82 C83 C85 109.9(16) . . ?
C82 C83 C86 109.1(14) . . ?
C85 C83 C86 112(2) . . ?
C82 C83 C84 107.9(17) . . ?
C85 C83 C84 105.7(16) . . ?
C86 C83 C84 112(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C91 C33 163(4) . . ?
C91 C92 C93 164(3) . . ?
C95 C93 C94 111.0(11) . . ?
C95 C93 C92 108.6(11) . . ?
C94 C93 C92 108.5(11) . . ?
C95 C93 C96 110.9(11) . . ?
C94 C93 C96 110.3(11) . . ?
C92 C93 C96 107.4(11) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92B C91B C33 143(4) . . ?
C91B C92B C93B 159(4) . . ?
C95B C93B C94B 111.1(12) . . ?
C95B C93B C96B 110.8(11) . . ?
C94B C93B C96B 110.7(12) . . ?
C95B C93B C92B 108.2(12) . . ?
C94B C93B C92B 108.3(12) . . ?
C96B C93B C92B 107.6(12) . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C93B C95B H95D 109.5 . . ?
C93B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C93B C96B H96D 109.5 . . ?
C93B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C93B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C2 C3 19(3) . . . . ?
Yb1 O1 C2 C1 -165.6(9) . . . . ?
F1B C1 C2 O1 81(2) . . . . ?
F1 C1 C2 O1 -61.8(15) . . . . ?
F2 C1 C2 O1 169.3(13) . . . . ?
F3B C1 C2 O1 -42.6(19) . . . . ?
F2B C1 C2 O1 -156.1(19) . . . . ?
F3 C1 C2 O1 55.6(15) . . . . ?
F1B C1 C2 C3 -102.4(19) . . . . ?
F1 C1 C2 C3 114.7(14) . . . . ?
F2 C1 C2 C3 -14.2(15) . . . . ?
F3B C1 C2 C3 133.9(18) . . . . ?
F2B C1 C2 C3 20.3(19) . . . . ?
F3 C1 C2 C3 -127.9(14) . . . . ?
F1B C1 C2 Yb1 70.2(19) . . . . ?
F1 C1 C2 Yb1 -72.8(14) . . . . ?
F2 C1 C2 Yb1 158.3(11) . . . . ?
F3B C1 C2 Yb1 -53.5(18) . . . . ?
F2B C1 C2 Yb1 -167.1(17) . . . . ?
F3 C1 C2 Yb1 44.6(14) . . . . ?
O1 C2 C3 C4 -5(3) . . . . ?
C1 C2 C3 C4 179.6(13) . . . . ?
Yb1 C2 C3 C4 4.4(18) . . . . ?
Yb1 O2 C4 C3 -6(3) . . . . ?
Yb1 O2 C4 C5 170.1(11) . . . . ?
C2 C3 C4 O2 -1(3) . . . . ?
C2 C3 C4 C5 -177.3(15) . . . . ?
O2 C4 C5 F5 46(2) . . . . ?
C3 C4 C5 F5 -138(2) . . . . ?
O2 C4 C5 F6 -71(2) . . . . ?
C3 C4 C5 F6 106(2) . . . . ?
O2 C4 C5 F4 179.7(18) . . . . ?
C3 C4 C5 F4 -4(3) . . . . ?
Yb1 O3 C7 C8 -6(3) . . . . ?
Yb1 O3 C7 C6 174.1(10) . . . . ?
F9 C6 C7 O3 164.5(17) . . . . ?
F7 C6 C7 O3 -78(2) . . . . ?
F8 C6 C7 O3 39(2) . . . . ?
F9 C6 C7 C8 -16(2) . . . . ?
F7 C6 C7 C8 102.4(17) . . . . ?
F8 C6 C7 C8 -141.2(15) . . . . ?
O3 C7 C8 C7 3.1(14) . . . 4_577 ?
C6 C7 C8 C7 -176.9(17) . . . 4_577 ?
Yb2 O11 C12 C13 -2(3) . . . . ?
Yb2 O11 C12 C11 175.9(10) . . . . ?
F11 C11 C12 O11 -103.3(16) . . . . ?
F13B C11 C12 O11 -177.1(15) . . . . ?
F13 C11 C12 O11 28(2) . . . . ?
F12B C11 C12 O11 49.1(19) . . . . ?
F11B C11 C12 O11 -59.5(16) . . . . ?
F12 C11 C12 O11 141.3(14) . . . . ?
F11 C11 C12 C13 75(2) . . . . ?
F13B C11 C12 C13 1(2) . . . . ?
F13 C11 C12 C13 -154.2(17) . . . . ?
F12B C11 C12 C13 -133.0(17) . . . . ?
F11B C11 C12 C13 118.4(18) . . . . ?
F12 C11 C12 C13 -40.9(19) . . . . ?
O11 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C14 -179.0(16) . . . . ?
Yb2 O12 C14 C13 13(3) . . . . ?
Yb2 O12 C14 C15 -172.1(10) . . . . ?
C12 C13 C14 O12 -5(3) . . . . ?
C12 C13 C14 C15 -179.1(17) . . . . ?
O12 C14 C15 F15 79(2) . . . . ?
C13 C14 C15 F15 -105(2) . . . . ?
O12 C14 C15 F16 -36(2) . . . . ?
C13 C14 C15 F16 139.3(18) . . . . ?
O12 C14 C15 F14 -151.6(17) . . . . ?
C13 C14 C15 F14 24(3) . . . . ?
Yb2 O13 C17 C18 1(2) . . . . ?
Yb2 O13 C17 C16 -172.7(10) . . . . ?
F19 C16 C17 O13 -39(2) . . . . ?
F17 C16 C17 O13 84(2) . . . . ?
F18 C16 C17 O13 -156.3(15) . . . . ?
F19 C16 C17 C18 146.8(14) . . . . ?
F17 C16 C17 C18 -90.2(19) . . . . ?
F18 C16 C17 C18 30(2) . . . . ?
O13 C17 C18 C17 -0.4(11) . . . 4_566 ?
C16 C17 C18 C17 172.6(16) . . . 4_566 ?
C26 N21 C22 C23 0(2) . . . . ?
Yb1 N21 C22 C23 168.7(12) . . . . ?
N21 C22 C23 C24 -2(3) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C22 C23 C24 C27 -174.7(16) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C27 C24 C25 C26 175.6(15) . . . . ?
C22 N21 C26 C25 1.1(19) . . . . ?
Yb1 N21 C26 C25 -167.5(11) . . . . ?
C24 C25 C26 N21 0(2) . . . . ?
C42 C29 C30 C31 -4(2) . . . . ?
C28 C29 C30 C31 179.9(13) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 -175.6(13) . . . . ?
C30 C31 C32 C41 2(2) . . . . ?
C31 C32 C33 C34 179.7(12) . . . . ?
C41 C32 C33 C34 2.8(19) . . . . ?
C31 C32 C33 C91B -10(3) . . . . ?
C41 C32 C33 C91B 173(3) . . . . ?
C31 C32 C33 C91 5(2) . . . . ?
C41 C32 C33 C91 -172(2) . . . . ?
C32 C33 C34 C39 0.6(17) . . . . ?
C91B C33 C34 C39 -169(3) . . . . ?
C91 C33 C34 C39 175(2) . . . . ?
C32 C33 C34 C35 175.2(11) . . . . ?
C91B C33 C34 C35 6(3) . . . . ?
C91 C33 C34 C35 -11(3) . . . . ?
C39 C34 C35 C36 -5.6(16) . . . . ?
C33 C34 C35 C36 179.5(11) . . . . ?
C39 C34 C35 C64 168.1(12) . . . . ?
C33 C34 C35 C64 -6.7(18) . . . . ?
C34 C35 C36 C65 177.7(12) . . . . ?
C64 C35 C36 C65 3.4(18) . . . . ?
C34 C35 C36 C37 -3.3(18) . . . . ?
C64 C35 C36 C37 -177.7(12) . . . . ?
C35 C36 C37 C38 10(2) . . . . ?
C65 C36 C37 C38 -171.4(13) . . . . ?
C36 C37 C38 C39 -7(2) . . . . ?
C33 C34 C39 C38 -176.4(11) . . . . ?
C35 C34 C39 C38 8.8(16) . . . . ?
C33 C34 C39 C40 -4.1(16) . . . . ?
C35 C34 C39 C40 -179.0(11) . . . . ?
C37 C38 C39 C34 -3(2) . . . . ?
C37 C38 C39 C40 -175.1(12) . . . . ?
C34 C39 C40 C41 4.5(17) . . . . ?
C38 C39 C40 C41 176.9(12) . . . . ?
C34 C39 C40 C81 171.7(12) . . . . ?
C38 C39 C40 C81 -16.0(17) . . . . ?
C81 C40 C41 C42 14.2(19) . . . . ?
C39 C40 C41 C42 -179.7(12) . . . . ?
C81 C40 C41 C32 -167.5(13) . . . . ?
C39 C40 C41 C32 -1.4(17) . . . . ?
C33 C32 C41 C40 -2.3(19) . . . . ?
C31 C32 C41 C40 -179.3(12) . . . . ?
C33 C32 C41 C42 176.1(12) . . . . ?
C31 C32 C41 C42 -0.9(18) . . . . ?
C30 C29 C42 C43 179.9(13) . . . . ?
C28 C29 C42 C43 -4(2) . . . . ?
C30 C29 C42 C41 4(2) . . . . ?
C28 C29 C42 C41 -179.4(13) . . . . ?
C40 C41 C42 C29 176.3(12) . . . . ?
C32 C41 C42 C29 -2.0(18) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C32 C41 C42 C43 -177.2(13) . . . . ?
C29 C42 C43 C44 -95.0(17) . . . . ?
C41 C42 C43 C44 80.3(18) . . . . ?
C29 C42 C43 C48 76.5(18) . . . . ?
C41 C42 C43 C48 -108.3(17) . . . . ?
C42 C43 C44 C45 174.9(17) . . . . ?
C48 C43 C44 C45 3(2) . . . . ?
C43 C44 C45 C46 -3(3) . . . . ?
C44 C45 C46 C47 3(4) . . . . ?
C45 C46 C47 C48 -2(3) . . . . ?
C46 C47 C48 O49 179.6(18) . . . . ?
C46 C47 C48 C43 2(3) . . . . ?
C42 C43 C48 O49 8(2) . . . . ?
C44 C43 C48 O49 179.7(13) . . . . ?
C42 C43 C48 C47 -174.3(17) . . . . ?
C44 C43 C48 C47 -3(2) . . . . ?
C47 C48 O49 C50 3(3) . . . . ?
C43 C48 O49 C50 -179.8(14) . . . . ?
C48 O49 C50 C51 169.7(15) . . . . ?
O49 C50 C51 C52 69(2) . . . . ?
C50 C51 C52 C53 -76(3) . . . . ?
C51 C52 C53 C54 -169(2) . . . . ?
C52 C53 C54 C55 -175.6(17) . . . . ?
C53 C54 C55 C56 -174.7(16) . . . . ?
C54 C55 C56 C57 173.0(15) . . . . ?
C55 C56 C57 O58 57.5(18) . . . . ?
C56 C57 O58 C59 -179.0(13) . . . . ?
C57 O58 C59 C64 162.1(14) . . . . ?
C57 O58 C59 C60 -21(2) . . . . ?
C64 C59 C60 C61 -4(3) . . . . ?
O58 C59 C60 C61 179.4(19) . . . . ?
C59 C60 C61 C62 2(4) . . . . ?
C60 C61 C62 C63 1(4) . . . . ?
C61 C62 C63 C64 -2(3) . . . . ?
C62 C63 C64 C59 0(3) . . . . ?
C62 C63 C64 C35 174.3(15) . . . . ?
O58 C59 C64 C63 -180.0(15) . . . . ?
C60 C59 C64 C63 3(3) . . . . ?
O58 C59 C64 C35 5(2) . . . . ?
C60 C59 C64 C35 -171.3(16) . . . . ?
C36 C35 C64 C63 -69(2) . . . . ?
C34 C35 C64 C63 116.9(17) . . . . ?
C36 C35 C64 C59 105.7(16) . . . . ?
C34 C35 C64 C59 -68.4(19) . . . . ?
C65 C66 C67 C68 -53(11) . . . . ?
C65 C66 C67 C72 134(10) . . . . ?
C72 C67 C68 C69 -10(2) . . . . ?
C66 C67 C68 C69 176.5(16) . . . . ?
C67 C68 C69 N70 1(2) . . . . ?
C68 C69 N70 C71 7(2) . . . . ?
C68 C69 N70 Yb2 -167.5(12) . . . . ?
C69 N70 C71 C72 -4(2) . . . . ?
Yb2 N70 C71 C72 169.8(10) . . . . ?
N70 C71 C72 C67 -6(2) . . . . ?
C68 C67 C72 C71 13(2) . . . . ?
C66 C67 C72 C71 -174.4(15) . . . . ?
C41 C40 C81 C82 -154(7) . . . . ?
C39 C40 C81 C82 39(8) . . . . ?
C32 C33 C91 C92 -86(15) . . . . ?
C34 C33 C91 C92 100(15) . . . . ?
C33 C91 C92 C93 146(10) . . . . ?
C91 C92 C93 C95 64(13) . . . . ?
C91 C92 C93 C94 -175(13) . . . . ?
C91 C92 C93 C96 -56(13) . . . . ?
C32 C33 C91B C92B 76(12) . . . . ?
C34 C33 C91B C92B -114(10) . . . . ?
C33 C91B C92B C93B -149(8) . . . . ?
C91B C92B C93B C95B -143(14) . . . . ?
C91B C92B C93B C94B -22(14) . . . . ?
C91B C92B C93B C96B 97(14) . . . . ?

#------------------------------------------------------------------------------#
#                                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 ISH71                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
