# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_K0745
_database_code_depnum_ccdc_archive 'CCDC 2172076'
loop_
_audit_author_name
_audit_author_address
'Jeffrey S. Ovens'
;Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Canada
Canada
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C60 H57 Dy6 F8 N18 O18'
_chemical_formula_moiety         'C60 H57 Dy6 F8 N18 O18'
_chemical_formula_weight         2445.23
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'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'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+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, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'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'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-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'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+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, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-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'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

#------------------------------------------------
_cell_length_a                   23.5185(7)
_cell_length_b                   23.5185(7)
_cell_length_c                   23.5185(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13008.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      45.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.299
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_max          0.444

_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             4620
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      203(2)
_diffrn_reflns_number            82373
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         45.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997


#==========================================================================
# 8. REFINEMENT DATA

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_reflns_number_total             2727
_reflns_number_gt                2518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none,SQUEEZE,disorder

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2727
_refine_ls_number_parameters     91
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+23.7321P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.38244(2) 0.500000 0.500000 0.00784(2) Uani 1 8 d S T P . .
F1 F 0.44630(3) 0.55370(3) 0.44630(3) 0.01159(14) Uani 1 6 d S T P . .
O3 O 0.28082(16) 0.4871(7) 0.4939(7) 0.027(3) Uani 0.125 1 d D U P A -1
H3A H 0.272503 0.448115 0.491276 0.033 Uiso 0.125 1 calc R U P A -1
C7 C 0.2368(4) 0.5141(7) 0.4930(8) 0.027(3) Uani 0.0625 1 d D U P A -1
H7A H 0.236352 0.537606 0.458549 0.033 Uiso 0.0625 1 calc R U P A -1
H7B H 0.236399 0.539869 0.525743 0.033 Uiso 0.0625 1 calc R U P A -1
C8 C 0.1922(4) 0.4844(9) 0.4940(18) 0.035(5) Uani 0.0625 1 d D U P A -1
H8A H 0.197848 0.450234 0.471545 0.052 Uiso 0.0625 1 calc R U P A -1
H8B H 0.160793 0.506065 0.478321 0.052 Uiso 0.0625 1 calc R U P A -1
H8C H 0.183506 0.473885 0.532954 0.052 Uiso 0.0625 1 calc R U P A -1
N1 N 0.35416(11) 0.500000 0.39518(10) 0.0226(3) Uani 0.25 1 d S U P A -1
C6 C 0.30473(11) 0.500000 0.36969(11) 0.0279(5) Uani 0.25 1 d S U P A -1
H6 H 0.269185 0.500000 0.387972 0.034 Uiso 0.25 1 calc R U P A -1
N2 N 0.31297(4) 0.500000 0.31297(4) 0.0283(4) Uani 0.125 1 d S U P A -1
O1 O 0.34255(9) 0.500000 0.40936(9) 0.0226(3) Uani 0.25 1 d S . P A -2
C1 C 0.23053(9) 0.500000 0.23053(9) 0.0324(13) Uani 0.125 1 d DS . P A -2
C2 C 0.2167(4) 0.5169(2) 0.2853(4) 0.0466(15) Uani 0.25 1 d D . P A -2
H2 H 0.179648 0.528946 0.294072 0.056 Uiso 0.25 1 calc R U P A -2
C3 C 0.25873(15) 0.5158(3) 0.32695(16) 0.0417(18) Uani 0.25 1 d D . P A -2
H3 H 0.249866 0.525915 0.364593 0.050 Uiso 0.25 1 calc R U P A -2
C4 C 0.31297(4) 0.500000 0.31297(4) 0.0283(4) Uani 0.125 1 d DS . P A -2
C5 C 0.35899(8) 0.500000 0.35899(8) 0.0204(6) Uani 0.125 1 d S . P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.329(2) . ?
Dy1 F1 2.3335(3) 98_556 ?
Dy1 F1 2.3335(3) 4_566 ?
Dy1 F1 2.3335(3) 99_565 ?
Dy1 F1 2.3336(3) . ?
Dy1 O3 2.414(4) . ?
Dy1 N1 2.553(2) . ?
Dy1 Dy1 3.90993(16) 101_666 ?
Dy1 Dy1 3.90993(16) 105_666 ?
Dy1 Dy1 3.90993(15) 9 ?
Dy1 Dy1 3.90993(15) 5 ?
O3 C7 1.214(12) . ?
O3 H3A 0.9400 . ?
C7 C8 1.263(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
N1 C6 1.308(3) . ?
C6 N2 1.348(3) . ?
C6 H6 0.9400 . ?
O1 C5 1.246(2) . ?
C1 C2 1.386(7) . ?
C2 C3 1.392(12) . ?
C2 H2 0.9400 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.530(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 F1 138.99(3) . 4_566 ?
F1 Dy1 F1 65.53(3) 98_556 4_566 ?
F1 Dy1 F1 99.87(5) 98_556 99_565 ?
F1 Dy1 F1 65.53(3) 4_566 99_565 ?
O1 Dy1 F1 76.35(5) . . ?
F1 Dy1 F1 65.53(3) 98_556 . ?
F1 Dy1 F1 99.88(5) 4_566 . ?
F1 Dy1 F1 65.53(3) 99_565 . ?
F1 Dy1 O3 137.5(3) 98_556 . ?
F1 Dy1 O3 127.0(4) 4_566 . ?
F1 Dy1 O3 122.5(3) 99_565 . ?
F1 Dy1 O3 132.3(4) . . ?
F1 Dy1 N1 133.64(4) 98_556 . ?
F1 Dy1 N1 133.64(4) 4_566 . ?
F1 Dy1 N1 69.22(5) 99_565 . ?
F1 Dy1 N1 69.22(5) . . ?
O3 Dy1 N1 71.6(4) . . ?
O1 Dy1 Dy1 106.55(4) . 101_666 ?
F1 Dy1 Dy1 33.093(11) 98_556 101_666 ?
F1 Dy1 Dy1 85.84(2) 4_566 101_666 ?
F1 Dy1 Dy1 85.84(2) 99_565 101_666 ?
F1 Dy1 Dy1 33.094(11) . 101_666 ?
O3 Dy1 Dy1 142.1(4) . 101_666 ?
N1 Dy1 Dy1 100.62(4) . 101_666 ?
F1 Dy1 Dy1 33.093(11) 98_556 105_666 ?
F1 Dy1 Dy1 33.093(11) 4_566 105_666 ?
F1 Dy1 Dy1 85.84(2) 99_565 105_666 ?
F1 Dy1 Dy1 85.85(2) . 105_666 ?
O3 Dy1 Dy1 138.0(4) . 105_666 ?
N1 Dy1 Dy1 150.10(6) . 105_666 ?
Dy1 Dy1 Dy1 60.0 101_666 105_666 ?
O1 Dy1 Dy1 68.76(5) . 9 ?
F1 Dy1 Dy1 85.84(2) 98_556 9 ?
F1 Dy1 Dy1 85.84(2) 4_566 9 ?
F1 Dy1 Dy1 33.093(11) 99_565 9 ?
F1 Dy1 Dy1 33.094(11) . 9 ?
O3 Dy1 Dy1 131.1(3) . 9 ?
N1 Dy1 Dy1 60.10(6) . 9 ?
Dy1 Dy1 Dy1 60.0 101_666 9 ?
Dy1 Dy1 Dy1 90.0 105_666 9 ?
O1 Dy1 Dy1 106.55(4) . 5 ?
F1 Dy1 Dy1 85.84(2) 98_556 5 ?
F1 Dy1 Dy1 33.093(11) 4_566 5 ?
F1 Dy1 Dy1 33.093(11) 99_565 5 ?
F1 Dy1 Dy1 85.85(2) . 5 ?
O3 Dy1 Dy1 127.7(4) . 5 ?
N1 Dy1 Dy1 100.62(4) . 5 ?
Dy1 Dy1 Dy1 90.0 101_666 5 ?
Dy1 Dy1 Dy1 60.0 105_666 5 ?
Dy1 Dy1 Dy1 60.0 9 5 ?
Dy1 F1 Dy1 113.81(2) 101_666 9 ?
Dy1 F1 Dy1 113.81(2) 101_666 . ?
Dy1 F1 Dy1 113.81(2) 9 . ?
C7 O3 Dy1 141.2(12) . . ?
C7 O3 H3A 109.4 . . ?
Dy1 O3 H3A 109.4 . . ?
O3 C7 C8 114.7(15) . . ?
O3 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
O3 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 N1 Dy1 132.4(2) . . ?
N1 C6 N2 109.0(2) . . ?
N1 C6 H6 125.5 . . ?
N2 C6 H6 125.5 . . ?
C5 O1 Dy1 138.16(18) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.29(15) . . ?
O1 C5 C4 116.92(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C7 C8 -174(2) . . . . ?
Dy1 N1 C6 N2 180.000(0) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
Dy1 O1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 O1 18.2(3) . . . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.097




# start Validation Reply Form
_vrf_PLAT250_K0745               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.0 Note  
RESPONSE: The ligand exhibits additional, subtle positional disorder in this
direction which was not explicitly modelled, resulting in an overall large
U3/U1 ratio.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Iodine and gas adsorption'
####################################################################### 
# 
# 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_K0817
_database_code_depnum_ccdc_archive 'CCDC 2172077'
loop_
_audit_author_name
_audit_author_address
'Jeffrey S. Ovens'
;Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Canada
Canada
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C60 H57 F8 N18 O18 Y6'
_chemical_formula_moiety         'C60 H57 F8 N18 O18 Y6'
_chemical_formula_weight         2003.69
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'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'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+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, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'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'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-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'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+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, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-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'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

#------------------------------------------------
_cell_length_a                   23.4208(7)
_cell_length_b                   23.4208(7)
_cell_length_c                   23.4208(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12847.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    208(2)
_cell_measurement_reflns_used    8023
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      36.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.205
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_max          0.32

_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             3972
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      208(2)
_diffrn_reflns_number            24771
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         36.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.991


#==========================================================================
# 8. REFINEMENT DATA

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_reflns_number_total             1607
_reflns_number_gt                1301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none,disorder

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         1607
_refine_ls_number_parameters     97
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+28.5950P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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
Y1 Y 0.38302(2) 0.500000 0.500000 0.00817(8) Uani 1 8 d S T P . .
F1 F 0.44647(4) 0.55353(4) 0.44647(4) 0.0117(3) Uani 1 6 d S T P . .
O3 O 0.2822(2) 0.4861(8) 0.4937(8) 0.029(4) Uani 0.125 1 d D U P A -1
H3A H 0.273934 0.446977 0.490704 0.035 Uiso 0.125 1 calc R U P A -1
C7 C 0.2361(5) 0.5150(10) 0.4932(17) 0.029(4) Uani 0.0625 1 d D U P A -1
H7A H 0.235425 0.539062 0.458955 0.035 Uiso 0.0625 1 calc R U P A -1
H7B H 0.235322 0.540185 0.526579 0.035 Uiso 0.0625 1 calc R U P A -1
C8 C 0.1910(6) 0.4829(9) 0.4936(17) 0.025(6) Uani 0.0625 1 d D U P A -1
H8A H 0.198386 0.448407 0.471976 0.037 Uiso 0.0625 1 calc R U P A -1
H8B H 0.159312 0.503417 0.476582 0.037 Uiso 0.0625 1 calc R U P A -1
H8C H 0.181561 0.472945 0.532712 0.037 Uiso 0.0625 1 calc R U P A -1
N1 N 0.3537(3) 0.500000 0.3957(2) 0.0196(9) Uani 0.25 1 d S U P A -1
C6 C 0.30471(19) 0.500000 0.37009(18) 0.0282(10) Uani 0.25 1 d S . P A -1
H6 H 0.268934 0.500000 0.388274 0.034 Uiso 0.25 1 calc R U P A -1
N2 N 0.31318(7) 0.500000 0.31318(7) 0.0275(6) Uani 0.125 1 d S . P A -1
O1 O 0.3427(2) 0.500000 0.41026(19) 0.0240(8) Uani 0.25 1 d S U P A -2
C1 C 0.23070(16) 0.500000 0.23070(16) 0.0299(14) Uani 0.125 1 d DS U P A -2
C2 C 0.2174(4) 0.5162(3) 0.2858(4) 0.0416(18) Uani 0.25 1 d D U P A -2
H2 H 0.179886 0.527356 0.294803 0.050 Uiso 0.25 1 calc R U P A -2
C3 C 0.2587(2) 0.5160(3) 0.3278(3) 0.0383(19) Uani 0.25 1 d D U P A -2
H3 H 0.249777 0.526655 0.365431 0.046 Uiso 0.25 1 calc R U P A -2
C4 C 0.31318(7) 0.500000 0.31318(7) 0.0275(6) Uani 0.125 1 d DS U P A -2
C5 C 0.35962(17) 0.500000 0.35962(17) 0.0235(8) Uani 0.125 1 d S U P A -2


_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
Y1 O1 2.304(5) . ?
Y1 F1 2.3134(5) 98_556 ?
Y1 F1 2.3134(5) 4_566 ?
Y1 F1 2.3134(5) . ?
Y1 F1 2.3134(5) 99_565 ?
Y1 O3 2.388(6) . ?
Y1 N1 2.537(6) . ?
Y1 Y1 3.8745(4) 101_666 ?
Y1 Y1 3.8745(4) 105_666 ?
Y1 Y1 3.8745(4) 9 ?
Y1 Y1 3.8745(4) 5 ?
O3 C7 1.274(15) . ?
O3 H3A 0.9400 . ?
C7 C8 1.296(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
N1 C6 1.294(8) . ?
C6 N2 1.347(5) . ?
C6 H6 0.9400 . ?
O1 C5 1.250(4) . ?
C1 C2 1.381(7) . ?
C2 C3 1.379(13) . ?
C2 H2 0.9400 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.538(6) . ?

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 Y1 F1 139.25(6) . 4_566 ?
F1 Y1 F1 65.63(5) 98_556 4_566 ?
O1 Y1 F1 76.64(10) . . ?
F1 Y1 F1 65.63(5) 98_556 . ?
F1 Y1 F1 100.06(9) 4_566 . ?
F1 Y1 F1 100.06(9) 98_556 99_565 ?
F1 Y1 F1 65.63(5) 4_566 99_565 ?
F1 Y1 F1 65.63(5) . 99_565 ?
F1 Y1 O3 137.9(4) 98_556 . ?
F1 Y1 O3 126.5(5) 4_566 . ?
F1 Y1 O3 132.5(5) . . ?
F1 Y1 O3 121.9(4) 99_565 . ?
F1 Y1 N1 134.09(8) 98_556 . ?
F1 Y1 N1 134.09(8) 4_566 . ?
F1 Y1 N1 69.66(10) . . ?
F1 Y1 N1 69.66(10) 99_565 . ?
O3 Y1 N1 70.9(5) . . ?
O1 Y1 Y1 106.85(8) . 101_666 ?
F1 Y1 Y1 33.131(18) 98_556 101_666 ?
F1 Y1 Y1 85.93(4) 4_566 101_666 ?
F1 Y1 Y1 33.131(18) . 101_666 ?
F1 Y1 Y1 85.93(4) 99_565 101_666 ?
O3 Y1 Y1 142.7(5) . 101_666 ?
N1 Y1 Y1 101.05(9) . 101_666 ?
F1 Y1 Y1 33.131(17) 98_556 105_666 ?
F1 Y1 Y1 33.131(18) 4_566 105_666 ?
F1 Y1 Y1 85.93(4) . 105_666 ?
F1 Y1 Y1 85.93(4) 99_565 105_666 ?
O3 Y1 Y1 138.0(5) . 105_666 ?
N1 Y1 Y1 150.72(12) . 105_666 ?
Y1 Y1 Y1 60.0 101_666 105_666 ?
O1 Y1 Y1 69.19(11) . 9 ?
F1 Y1 Y1 85.93(4) 98_556 9 ?
F1 Y1 Y1 85.93(4) 4_566 9 ?
F1 Y1 Y1 33.131(18) . 9 ?
F1 Y1 Y1 33.131(18) 99_565 9 ?
O3 Y1 Y1 131.0(5) . 9 ?
N1 Y1 Y1 60.73(12) . 9 ?
Y1 Y1 Y1 60.0 101_666 9 ?
Y1 Y1 Y1 90.0 105_666 9 ?
O1 Y1 Y1 106.85(8) . 5 ?
F1 Y1 Y1 85.93(4) 98_556 5 ?
F1 Y1 Y1 33.131(18) 4_566 5 ?
F1 Y1 Y1 85.93(4) . 5 ?
F1 Y1 Y1 33.131(18) 99_565 5 ?
O3 Y1 Y1 127.1(4) . 5 ?
N1 Y1 Y1 101.05(9) . 5 ?
Y1 Y1 Y1 90.0 101_666 5 ?
Y1 Y1 Y1 60.000(1) 105_666 5 ?
Y1 Y1 Y1 60.000(1) 9 5 ?
Y1 F1 Y1 113.74(3) 101_666 9 ?
Y1 F1 Y1 113.74(3) 101_666 . ?
Y1 F1 Y1 113.74(3) 9 . ?
C7 O3 Y1 140.0(14) . . ?
C7 O3 H3A 110.0 . . ?
Y1 O3 H3A 110.0 . . ?
O3 C7 C8 112.5(18) . . ?
O3 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
O3 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 N1 Y1 133.4(3) . . ?
N1 C6 N2 109.2(4) . . ?
N1 C6 H6 125.4 . . ?
N2 C6 H6 125.4 . . ?
C5 O1 Y1 137.3(4) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 118.8(3) . . ?
O1 C5 C4 116.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O3 C7 C8 -174(2) . . . . ?
Y1 N1 C6 N2 180.000(1) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 C3 C4 C5 179.7(5) . . . . ?
Y1 O1 C5 C4 180.000(1) . . . . ?
C3 C4 C5 O1 18.2(4) . . . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.083




# start Validation Reply Form
_vrf_PLAT250_K0817               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.3 Note  
RESPONSE: The ligand exhibits additional, subtle positional disorder in this
direction which was not explicitly modelled, resulting in an overall large
U3/U1 ratio.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Iodine and gas adsorption'
