# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_vkb58
_database_code_depnum_ccdc_archive 'CCDC 1505909'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 N2 O6 Na 1+),3(C2 F4 I2), 2(Cl 1-)'
_chemical_formula_sum            'C42 H72 Cl2 F12 I6 N4 Na2 O12'
_chemical_formula_weight         1931.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.4435(9)
_cell_length_b                   11.4435(9)
_cell_length_c                   84.639(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9598.8(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      38.98
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.24
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5580
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_T_max  0.5849

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            154667
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -153
_diffrn_reflns_limit_l_max       153
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         39.99
_reflns_number_total             6540
_reflns_number_gt                5800
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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.  
The disordered diiodotetrafluoroetane was refined with restraints both on
geometric parameters and ADPs (see _iucr_refine_instructions_details in
the present file). In spite of this treatment, SHELXL suggested to split
again the fluorine atoms. We did not accept this suggestion because the
correlations between parameters (especially ADPDs) of fluorine atoms were
quite high, the geometry of the molecule is quite good and we do not expect
a real improvement of the molecular geometry of the disordered molecule.
Very probably, this is the reason why the second term of the weighting
scheme was so high (before the splitting of the disordered molecule this
term was about four times greater)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+22.0261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     149
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.0000 1.0000 0.030180(6) 0.02053(9) Uani 1 3 d S . .
Na1 Na 0.3333 0.6667 -0.012427(11) 0.01915(16) Uani 1 3 d S . .
O1 O 0.55894(9) 0.80152(9) -0.000153(10) 0.01751(14) Uani 1 1 d . . .
O2 O 0.50722(9) 0.88233(10) -0.029194(11) 0.01969(16) Uani 1 1 d . . .
N1 N 0.3333 0.6667 0.02012(2) 0.0155(3) Uani 1 3 d S . .
N2 N 0.3333 0.6667 -0.05115(2) 0.0195(3) Uani 1 3 d S . .
C1 C 0.47241(12) 0.71798(13) 0.025547(14) 0.01826(19) Uani 1 1 d . . .
H1A H 0.4950 0.6453 0.0247 0.022 Uiso 1 1 calc R . .
H1B H 0.4790 0.7436 0.0368 0.022 Uiso 1 1 calc R . .
C2 C 0.57352(13) 0.83880(13) 0.016119(15) 0.01890(19) Uani 1 1 d . . .
H2A H 0.5570 0.9151 0.0176 0.023 Uiso 1 1 calc R . .
H2B H 0.6663 0.8673 0.0197 0.023 Uiso 1 1 calc R . .
C3 C 0.66403(13) 0.90574(13) -0.009347(15) 0.01937(19) Uani 1 1 d . . .
H3A H 0.7507 0.9089 -0.0073 0.023 Uiso 1 1 calc R . .
H3B H 0.6743 0.9943 -0.0065 0.023 Uiso 1 1 calc R . .
C4 C 0.62740(13) 0.87606(14) -0.026473(15) 0.0201(2) Uani 1 1 d . . .
H4A H 0.7017 0.9431 -0.0332 0.024 Uiso 1 1 calc R . .
H4B H 0.6119 0.7852 -0.0292 0.024 Uiso 1 1 calc R . .
C5 C 0.49040(14) 0.90736(13) -0.045330(15) 0.0209(2) Uani 1 1 d . . .
H5A H 0.5747 0.9867 -0.0491 0.025 Uiso 1 1 calc R . .
H5B H 0.4174 0.9297 -0.0460 0.025 Uiso 1 1 calc R . .
C6 C 0.45636(14) 0.78851(14) -0.056147(15) 0.0212(2) Uani 1 1 d . . .
H6A H 0.4444 0.8118 -0.0671 0.025 Uiso 1 1 calc R . .
H6B H 0.5324 0.7705 -0.0562 0.025 Uiso 1 1 calc R . .
I1 I 0.778110(8) 0.939916(9) 0.056237(1) 0.01978(2) Uani 1 1 d D . .
F1 F 0.5838(5) 0.9708(5) 0.07595(5) 0.0731(16) Uani 0.50 1 d PDU A 1
F2 F 0.5331(4) 0.7665(5) 0.07331(5) 0.0680(17) Uani 0.50 1 d PDU B 1
C7 C 0.6356(4) 0.8902(4) 0.07527(5) 0.0246(8) Uani 0.50 1 d PDU . 1
F3 F 0.7953(4) 1.0205(5) 0.09397(5) 0.085(2) Uani 0.50 1 d PDU C 2
F4 F 0.7564(5) 0.8207(6) 0.09071(6) 0.0761(17) Uani 0.50 1 d PDU D 2
C8 C 0.6983(4) 0.8952(4) 0.09126(5) 0.0252(9) Uani 0.50 1 d PDU . 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
Na1 O1 2.4782(10) 3_565 ?
Na1 O1 2.4782(10) 2_665 ?
Na1 O1 2.4783(10) . ?
Na1 O2 2.6745(11) 3_565 ?
Na1 O2 2.6746(11) 2_665 ?
Na1 O2 2.6746(11) . ?
Na1 N1 2.754(2) . ?
O1 C2 1.4267(15) . ?
O1 C3 1.4283(15) . ?
O2 C5 1.4281(16) . ?
O2 C4 1.4311(16) . ?
N1 C1 1.4678(13) 2_665 ?
N1 C1 1.4678(13) . ?
N1 C1 1.4679(13) 3_565 ?
N2 C6 1.4636(14) 3_565 ?
N2 C6 1.4636(14) 2_665 ?
N2 C6 1.4636(14) . ?
C1 C2 1.5124(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5000(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5198(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
I1 C8 2.155(3) 18_654 ?
I1 C7 2.157(3) . ?
F1 C7 1.323(3) . ?
F2 C7 1.321(3) . ?
C7 C7 1.497(10) 18_654 ?
F3 C8 1.322(3) . ?
F4 C8 1.319(3) . ?
C8 C8 1.481(10) 18_654 ?
C8 I1 2.156(3) 18_654 ?

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 Na1 O1 103.68(3) 3_565 2_665 ?
O1 Na1 O1 103.68(3) 3_565 . ?
O1 Na1 O1 103.68(3) 2_665 . ?
O1 Na1 O2 65.48(3) 3_565 3_565 ?
O1 Na1 O2 156.15(3) 2_665 3_565 ?
O1 Na1 O2 99.65(3) . 3_565 ?
O1 Na1 O2 99.65(3) 3_565 2_665 ?
O1 Na1 O2 65.48(3) 2_665 2_665 ?
O1 Na1 O2 156.15(3) . 2_665 ?
O2 Na1 O2 94.46(4) 3_565 2_665 ?
O1 Na1 O2 156.15(3) 3_565 . ?
O1 Na1 O2 99.65(3) 2_665 . ?
O1 Na1 O2 65.48(3) . . ?
O2 Na1 O2 94.46(4) 3_565 . ?
O2 Na1 O2 94.46(4) 2_665 . ?
O1 Na1 N1 65.22(3) 3_565 . ?
O1 Na1 N1 65.22(3) 2_665 . ?
O1 Na1 N1 65.22(3) . . ?
O2 Na1 N1 122.04(3) 3_565 . ?
O2 Na1 N1 122.04(3) 2_665 . ?
O2 Na1 N1 122.05(3) . . ?
C2 O1 C3 110.64(9) . . ?
C2 O1 Na1 121.37(7) . . ?
C3 O1 Na1 118.14(7) . . ?
C5 O2 C4 113.16(10) . . ?
C5 O2 Na1 125.44(8) . . ?
C4 O2 Na1 99.13(7) . . ?
C1 N1 C1 110.66(7) 2_665 . ?
C1 N1 C1 110.66(7) 2_665 3_565 ?
C1 N1 C1 110.66(7) . 3_565 ?
C1 N1 Na1 108.26(8) 2_665 . ?
C1 N1 Na1 108.25(8) . . ?
C1 N1 Na1 108.26(8) 3_565 . ?
C6 N2 C6 112.00(8) 3_565 2_665 ?
C6 N2 C6 112.00(8) 3_565 . ?
C6 N2 C6 112.00(8) 2_665 . ?
N1 C1 C2 112.42(10) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C1 108.32(10) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.31(10) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 108.12(10) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 113.36(11) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 111.86(11) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 I1 C7 8.01(17) 18_654 . ?
F2 C7 F1 106.5(4) . . ?
F2 C7 C7 115.5(3) . 18_654 ?
F1 C7 C7 96.9(3) . 18_654 ?
F2 C7 I1 109.7(3) . . ?
F1 C7 I1 113.1(3) . . ?
C7 C7 I1 114.3(3) 18_654 . ?
F4 C8 F3 106.6(4) . . ?
F4 C8 C8 98.8(3) . 18_654 ?
F3 C8 C8 117.7(3) . 18_654 ?
F4 C8 I1 109.6(3) . 18_654 ?
F3 C8 I1 109.3(3) . 18_654 ?
C8 C8 I1 113.8(3) 18_654 18_654 ?

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
O1 Na1 O1 C2 -69.49(8) 3_565 . . . ?
O1 Na1 O1 C2 38.55(9) 2_665 . . . ?
O2 Na1 O1 C2 -136.42(9) 3_565 . . . ?
O2 Na1 O1 C2 98.17(14) 2_665 . . . ?
O2 Na1 O1 C2 133.06(9) . . . . ?
N1 Na1 O1 C2 -15.47(8) . . . . ?
O1 Na1 O1 C3 147.94(9) 3_565 . . . ?
O1 Na1 O1 C3 -104.02(10) 2_665 . . . ?
O2 Na1 O1 C3 81.01(9) 3_565 . . . ?
O2 Na1 O1 C3 -44.41(15) 2_665 . . . ?
O2 Na1 O1 C3 -9.51(8) . . . . ?
N1 Na1 O1 C3 -158.04(9) . . . . ?
O1 Na1 O2 C5 98.94(14) 3_565 . . . ?
O1 Na1 O2 C5 -93.21(10) 2_665 . . . ?
O1 Na1 O2 C5 166.07(10) . . . . ?
O2 Na1 O2 C5 67.48(8) 3_565 . . . ?
O2 Na1 O2 C5 -27.35(9) 2_665 . . . ?
N1 Na1 O2 C5 -159.93(9) . . . . ?
O1 Na1 O2 C4 -28.15(14) 3_565 . . . ?
O1 Na1 O2 C4 139.69(7) 2_665 . . . ?
O1 Na1 O2 C4 38.97(7) . . . . ?
O2 Na1 O2 C4 -59.61(8) 3_565 . . . ?
O2 Na1 O2 C4 -154.45(7) 2_665 . . . ?
N1 Na1 O2 C4 72.97(7) . . . . ?
O1 Na1 N1 C1 -135.04(6) 3_565 . . 2_665 ?
O1 Na1 N1 C1 -15.04(6) 2_665 . . 2_665 ?
O1 Na1 N1 C1 104.96(6) . . . 2_665 ?
O2 Na1 N1 C1 -169.12(6) 3_565 . . 2_665 ?
O2 Na1 N1 C1 -49.12(6) 2_665 . . 2_665 ?
O2 Na1 N1 C1 70.88(6) . . . 2_665 ?
O1 Na1 N1 C1 104.96(6) 3_565 . . . ?
O1 Na1 N1 C1 -135.04(6) 2_665 . . . ?
O1 Na1 N1 C1 -15.04(6) . . . . ?
O2 Na1 N1 C1 70.88(6) 3_565 . . . ?
O2 Na1 N1 C1 -169.12(6) 2_665 . . . ?
O2 Na1 N1 C1 -49.12(6) . . . . ?
O1 Na1 N1 C1 -15.04(6) 3_565 . . 3_565 ?
O1 Na1 N1 C1 104.96(6) 2_665 . . 3_565 ?
O1 Na1 N1 C1 -135.04(6) . . . 3_565 ?
O2 Na1 N1 C1 -49.12(6) 3_565 . . 3_565 ?
O2 Na1 N1 C1 70.88(6) 2_665 . . 3_565 ?
O2 Na1 N1 C1 -169.12(6) . . . 3_565 ?
C1 N1 C1 C2 -75.97(17) 2_665 . . . ?
C1 N1 C1 C2 161.00(11) 3_565 . . . ?
Na1 N1 C1 C2 42.52(10) . . . . ?
C3 O1 C2 C1 -172.09(10) . . . . ?
Na1 O1 C2 C1 42.84(12) . . . . ?
N1 C1 C2 O1 -56.59(13) . . . . ?
C2 O1 C3 C4 -167.54(10) . . . . ?
Na1 O1 C3 C4 -21.22(13) . . . . ?
C5 O2 C4 C3 157.43(10) . . . . ?
Na1 O2 C4 C3 -67.55(10) . . . . ?
O1 C3 C4 O2 63.89(13) . . . . ?
C4 O2 C5 C6 70.55(14) . . . . ?
Na1 O2 C5 C6 -50.52(14) . . . . ?
C6 N2 C6 C5 -153.55(13) 3_565 . . . ?
C6 N2 C6 C5 79.65(18) 2_665 . . . ?
O2 C5 C6 N2 57.86(15) . . . . ?
C8 I1 C7 F2 -45.3(16) 18_654 . . . ?
C8 I1 C7 F1 -164(2) 18_654 . . . ?
C8 I1 C7 C7 86.4(18) 18_654 . . 18_654 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_vkb57
_database_code_depnum_ccdc_archive 'CCDC 1505910'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         "C18 H38 N2 NA O6 1+', 2(C4 F8 I2), 2(Cl 1-)"
_chemical_formula_sum            'C26 H36 Cl F16 I4 N2 Na O6'
_chemical_formula_weight         1342.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   18.7124(17)
_cell_length_b                   20.013(2)
_cell_length_c                   11.7798(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4411.4(7)
_cell_formula_units_Z            4
#_cell_measurement_temperature     103(2) 
#_cell_measurement_reflns_used    9700
#_cell_measurement_theta_min        2.67
#_cell_measurement_theta_max       31.63
#_exptl_crystal_description       'irregular prism'
#_exptl_crystal_colour            'colourless'
#_exptl_crystal_size_min          0.12
#_exptl_crystal_size_mid          0.27
#_exptl_crystal_size_max          0.29
#_exptl_crystal_density_meas       ? 
#_exptl_crystal_density_diffrn     2.022 
#_exptl_crystal_density_method     'not measured' 
#_exptl_crystal_F_000              2552 
#_exptl_absorpt_coefficient_mu     3.001 
#_exptl_absorpt_correction_type    'multi-scan'
#_exptl_absorpt_process_details 
#Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'   
#_exptl_absorpt_correction_T_min   0.3972            
#_exptl_absorpt_correction_T_max   0.5101   

#_exptl_special_details 

#Bruker KRYOFLEX low temperature device. 


_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9700
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      31.63
_exptl_crystal_description       'irregular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_max          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.3972
_exptl_absorpt_correction_T_max  0.5101

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            73501
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         35.28
_reflns_number_total             9047
_reflns_number_gt                8147
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
K222 and diiodeoctafluorobutane molecules were partially split, following
SHELXL indication. It is probably true that at least the K222.Na⁺ cation
is completely disordered, but for a part of the system the separation 
between the split atoms must be lower than our data resolution and we did
not proceed with their splitting. The split atoms were refined with
restraints and constrains both on geometric parameters and ADPs 
(see _iucr_refine_instructions_details in the present file).
The structure shows a void channel with a volume of 176 \\"i?1/2A³. 
Notwithstanding, the final difference map do not show any residue in this
channel. On the other and, the void may explain the disorder of the K222
molecule and, in spite of the low temperature, the unusually high ADPs.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+6.5576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(16)
_refine_ls_number_reflns         9047
_refine_ls_number_parameters     323
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.5000 0.72145(4) 0.2500 0.02905(18) Uani 1 2 d S . .
Na1 Na 0.5000 0.22243(8) 0.2500 0.0412(4) Uani 1 2 d S . .
O3 O 0.48901(18) 0.11835(14) 0.1342(3) 0.0706(10) Uani 1 1 d . A .
N1 N 0.37318(17) 0.21645(16) 0.1184(3) 0.0488(8) Uani 1 1 d D A .
O1A O 0.3790(3) 0.2734(3) 0.3196(4) 0.0566(12) Uani 0.50 1 d PDU A 1
C1A C 0.3066(4) 0.2316(10) 0.1803(7) 0.0504(16) Uani 0.50 1 d PDU A 1
H1A1 H 0.2692 0.1986 0.1603 0.061 Uiso 0.50 1 calc PR A 1
H1A2 H 0.2892 0.2767 0.1596 0.061 Uiso 0.50 1 calc PR A 1
C2A C 0.3218(4) 0.2286(4) 0.3043(7) 0.0519(16) Uani 0.50 1 d PDU A 1
H2A1 H 0.2796 0.2426 0.3490 0.062 Uiso 0.50 1 calc PR A 1
H2A2 H 0.3356 0.1828 0.3274 0.062 Uiso 0.50 1 calc PR A 1
O2A O 0.4838(3) 0.3212(2) 0.1286(4) 0.0325(9) Uani 0.50 1 d PDU A 1
C3A C 0.3865(5) 0.3037(4) 0.4268(5) 0.0450(13) Uani 0.50 1 d PDU . 1
H3A1 H 0.3687 0.2725 0.4857 0.054 Uiso 0.50 1 calc PR . 1
H3A2 H 0.3564 0.3443 0.4294 0.054 Uiso 0.50 1 calc PR . 1
C4A C 0.3772(12) 0.2723(6) 0.0366(10) 0.0492(19) Uani 0.50 1 d PDU A 1
H4A1 H 0.3281 0.2854 0.0145 0.059 Uiso 0.50 1 calc PR A 1
H4A2 H 0.4022 0.2568 -0.0326 0.059 Uiso 0.50 1 calc PR A 1
C5A C 0.4151(5) 0.3323(9) 0.0823(11) 0.0443(15) Uani 0.50 1 d PDU A 1
H5A1 H 0.4197 0.3654 0.0202 0.053 Uiso 0.50 1 calc PR A 1
H5A2 H 0.3848 0.3526 0.1419 0.053 Uiso 0.50 1 calc PR A 1
C6A C 0.5383(4) 0.3224(4) 0.0458(7) 0.0491(14) Uani 0.50 1 d PDU . 1
H6A1 H 0.5397 0.3682 0.0146 0.059 Uiso 0.50 1 calc PR . 1
H6A2 H 0.5227 0.2927 -0.0167 0.059 Uiso 0.50 1 calc PR . 1
O1B O 0.4013(2) 0.2354(2) 0.3669(3) 0.0334(8) Uani 0.50 1 d PDU A 2
C1B C 0.3193(5) 0.2275(9) 0.2081(6) 0.0504(16) Uani 0.50 1 d PDU A 2
H1B1 H 0.2747 0.2045 0.1856 0.061 Uiso 0.50 1 calc PR A 2
H1B2 H 0.3088 0.2759 0.2119 0.061 Uiso 0.50 1 calc PR A 2
C2B C 0.3395(3) 0.2043(4) 0.3240(6) 0.0472(16) Uani 0.50 1 d PDU A 2
H2B1 H 0.2992 0.2130 0.3764 0.057 Uiso 0.50 1 calc PR A 2
H2B2 H 0.3474 0.1554 0.3219 0.057 Uiso 0.50 1 calc PR A 2
O2B O 0.4899(3) 0.2975(3) 0.0842(6) 0.0533(13) Uani 0.50 1 d PDU A 2
C3B C 0.3916(6) 0.3031(3) 0.3960(6) 0.0450(13) Uani 0.50 1 d PDU . 2
H3B1 H 0.3542 0.3051 0.4553 0.054 Uiso 0.50 1 calc PR . 2
H3B2 H 0.3724 0.3263 0.3283 0.054 Uiso 0.50 1 calc PR . 2
C4B C 0.3834(12) 0.2635(6) 0.0232(10) 0.0492(19) Uani 0.50 1 d PDU A 2
H4B1 H 0.3364 0.2761 -0.0089 0.059 Uiso 0.50 1 calc PR A 2
H4B2 H 0.4118 0.2419 -0.0374 0.059 Uiso 0.50 1 calc PR A 2
C5B C 0.4213(5) 0.3246(8) 0.0644(12) 0.0443(15) Uani 0.50 1 d PDU A 2
H5B1 H 0.4224 0.3601 0.0059 0.053 Uiso 0.50 1 calc PR A 2
H5B2 H 0.3996 0.3423 0.1348 0.053 Uiso 0.50 1 calc PR A 2
C6B C 0.5461(4) 0.3423(4) 0.0625(9) 0.0491(14) Uani 0.50 1 d PDU . 2
H6B1 H 0.5402 0.3844 0.1054 0.059 Uiso 0.50 1 calc PR . 2
H6B2 H 0.5502 0.3525 -0.0195 0.059 Uiso 0.50 1 calc PR . 2
C7 C 0.3700(2) 0.1491(2) 0.0692(5) 0.0592(12) Uani 1 1 d . . .
H7A H 0.3394 0.1498 0.0006 0.071 Uiso 1 1 calc R A .
H7B H 0.3483 0.1180 0.1247 0.071 Uiso 1 1 calc R . .
C8 C 0.4440(2) 0.1244(2) 0.0376(5) 0.0700(16) Uani 1 1 d . A .
H8A H 0.4399 0.0804 -0.0002 0.084 Uiso 1 1 calc R . .
H8B H 0.4659 0.1560 -0.0170 0.084 Uiso 1 1 calc R . .
C9 C 0.4738(4) 0.0607(2) 0.2015(8) 0.117(3) Uani 1 1 d . . .
H9A H 0.4792 0.0196 0.1556 0.140 Uiso 1 1 calc R A .
H9B H 0.4242 0.0627 0.2307 0.140 Uiso 1 1 calc R . .
I1 I 0.112964(10) 1.106683(8) 0.233046(15) 0.03153(4) Uani 1 1 d . . .
I2 I 0.393114(11) 0.832574(9) 0.307558(16) 0.03492(5) Uani 1 1 d . . .
F1 F 0.14346(12) 0.97531(11) 0.1427(2) 0.0556(6) Uani 1 1 d . . .
F2 F 0.22668(12) 1.04556(13) 0.10307(17) 0.0508(5) Uani 1 1 d . . .
F3 F 0.26667(11) 1.05073(9) 0.32585(18) 0.0438(5) Uani 1 1 d . . .
F4 F 0.18256(12) 0.97916(11) 0.36808(18) 0.0488(5) Uani 1 1 d . . .
F5 F 0.24161(9) 0.89043(8) 0.21320(17) 0.0380(4) Uani 1 1 d . B .
F6 F 0.32589(10) 0.96261(9) 0.17841(18) 0.0409(4) Uani 1 1 d . B .
C10 C 0.18204(16) 1.02528(15) 0.1861(3) 0.0330(6) Uani 1 1 d . . .
C11 C 0.22734(16) 0.99894(14) 0.2870(2) 0.0297(5) Uani 1 1 d . B .
C12 C 0.27987(15) 0.94128(14) 0.2578(2) 0.0297(5) Uani 1 1 d D . .
C13A C 0.3318(4) 0.9187(4) 0.3545(6) 0.035(2) Uani 0.50 1 d PD B 1
F7A F 0.3735(4) 0.9697(4) 0.3868(8) 0.057(2) Uani 0.50 1 d PD B 1
F8A F 0.2888(5) 0.9026(4) 0.4413(7) 0.056(2) Uani 0.50 1 d PD B 1
C13B C 0.3148(4) 0.9065(3) 0.3628(6) 0.0297(17) Uani 0.50 1 d PD B 2
F7B F 0.3504(4) 0.9545(4) 0.4183(7) 0.0533(19) Uani 0.50 1 d PD B 2
F8B F 0.2668(5) 0.8797(4) 0.4338(8) 0.053(2) Uani 0.50 1 d PD B 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
Na1 O1B 2.319(4) 3_655 ?
Na1 O1B 2.319(4) . ?
Na1 O2A 2.459(5) 3_655 ?
Na1 O2A 2.459(5) . ?
Na1 O2B 2.472(6) . ?
Na1 O2B 2.472(6) 3_655 ?
Na1 O3 2.498(3) . ?
Na1 O3 2.498(3) 3_655 ?
Na1 O1A 2.616(6) . ?
Na1 O1A 2.616(6) 3_655 ?
Na1 N1 2.837(4) . ?
Na1 N1 2.837(4) 3_655 ?
O3 C8 1.422(7) . ?
O3 C9 1.428(7) . ?
N1 C7 1.469(5) . ?
N1 C1A 1.476(5) . ?
N1 C4B 1.477(5) . ?
N1 C1B 1.478(5) . ?
N1 C4A 1.478(5) . ?
O1A C2A 1.408(4) . ?
O1A C3A 1.408(4) . ?
C1A C2A 1.490(5) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
O2A C6A 1.412(4) . ?
O2A C5A 1.413(4) . ?
C3A C6A 1.490(5) 3_655 ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.494(5) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C3A 1.490(5) 3_655 ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
O1B C2B 1.407(4) . ?
O1B C3B 1.408(4) . ?
C1B C2B 1.491(5) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
O2B C6B 1.404(4) . ?
O2B C5B 1.413(4) . ?
C3B C6B 1.488(5) 3_655 ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.493(5) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C3B 1.488(5) 3_655 ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7 C8 1.516(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C9 1.506(15) 3_655 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
I1 C10 2.152(3) . ?
I2 C13A 2.143(10) . ?
I2 C13B 2.181(8) . ?
F1 C10 1.335(4) . ?
F2 C10 1.349(4) . ?
F3 C11 1.351(3) . ?
F4 C11 1.331(3) . ?
F5 C12 1.351(3) . ?
F6 C12 1.341(3) . ?
C10 C11 1.552(4) . ?
C11 C12 1.554(4) . ?
C12 C13B 1.563(5) . ?
C12 C13A 1.564(6) . ?
C13A F7A 1.340(4) . ?
C13A F8A 1.341(4) . ?
C13B F8B 1.339(4) . ?
C13B F7B 1.339(4) . ?

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
O1B Na1 O1B 167.1(2) 3_655 . ?
O1B Na1 O2A 99.01(15) 3_655 3_655 ?
O1B Na1 O2A 70.29(16) . 3_655 ?
O1B Na1 O2A 70.29(16) 3_655 . ?
O1B Na1 O2A 99.01(15) . . ?
O2A Na1 O2A 73.0(2) 3_655 . ?
O1B Na1 O2B 61.54(18) 3_655 . ?
O1B Na1 O2B 109.87(18) . . ?
O2A Na1 O2B 88.9(2) 3_655 . ?
O2A Na1 O2B 16.67(15) . . ?
O1B Na1 O2B 109.87(18) 3_655 3_655 ?
O1B Na1 O2B 61.54(18) . 3_655 ?
O2A Na1 O2B 16.67(15) 3_655 3_655 ?
O2A Na1 O2B 88.9(2) . 3_655 ?
O2B Na1 O2B 105.1(3) . 3_655 ?
O1B Na1 O3 80.52(13) 3_655 . ?
O1B Na1 O3 110.62(14) . . ?
O2A Na1 O3 176.45(14) 3_655 . ?
O2A Na1 O3 110.05(13) . . ?
O2B Na1 O3 93.98(18) . . ?
O2B Na1 O3 160.86(19) 3_655 . ?
O1B Na1 O3 110.62(14) 3_655 3_655 ?
O1B Na1 O3 80.51(13) . 3_655 ?
O2A Na1 O3 110.05(13) 3_655 3_655 ?
O2A Na1 O3 176.45(14) . 3_655 ?
O2B Na1 O3 160.85(19) . 3_655 ?
O2B Na1 O3 93.98(18) 3_655 3_655 ?
O3 Na1 O3 67.02(19) . 3_655 ?
O1B Na1 O1A 146.31(18) 3_655 . ?
O1B Na1 O1A 23.11(15) . . ?
O2A Na1 O1A 67.10(16) 3_655 . ?
O2A Na1 O1A 76.21(17) . . ?
O2B Na1 O1A 86.8(2) . . ?
O2B Na1 O1A 65.24(17) 3_655 . ?
O3 Na1 O1A 115.16(14) . . ?
O3 Na1 O1A 103.04(15) 3_655 . ?
O1B Na1 O1A 23.11(15) 3_655 3_655 ?
O1B Na1 O1A 146.31(18) . 3_655 ?
O2A Na1 O1A 76.21(17) 3_655 3_655 ?
O2A Na1 O1A 67.10(16) . 3_655 ?
O2B Na1 O1A 65.24(17) . 3_655 ?
O2B Na1 O1A 86.8(2) 3_655 3_655 ?
O3 Na1 O1A 103.04(15) . 3_655 ?
O3 Na1 O1A 115.16(14) 3_655 3_655 ?
O1A Na1 O1A 134.1(2) . 3_655 ?
O1B Na1 N1 110.29(11) 3_655 . ?
O1B Na1 N1 70.29(11) . . ?
O2A Na1 N1 117.06(13) 3_655 . ?
O2A Na1 N1 67.22(12) . . ?
O2B Na1 N1 61.96(14) . . ?
O2B Na1 N1 121.42(14) 3_655 . ?
O3 Na1 N1 66.27(11) . . ?
O3 Na1 N1 109.39(11) 3_655 . ?
O1A Na1 N1 57.56(13) . . ?
O1A Na1 N1 124.70(13) 3_655 . ?
O1B Na1 N1 70.29(11) 3_655 3_655 ?
O1B Na1 N1 110.29(11) . 3_655 ?
O2A Na1 N1 67.22(12) 3_655 3_655 ?
O2A Na1 N1 117.06(13) . 3_655 ?
O2B Na1 N1 121.42(14) . 3_655 ?
O2B Na1 N1 61.96(14) 3_655 3_655 ?
O3 Na1 N1 109.39(11) . 3_655 ?
O3 Na1 N1 66.28(11) 3_655 3_655 ?
O1A Na1 N1 124.70(13) . 3_655 ?
O1A Na1 N1 57.56(13) 3_655 3_655 ?
N1 Na1 N1 175.17(15) . 3_655 ?
C8 O3 C9 113.3(4) . . ?
C8 O3 Na1 114.5(2) . . ?
C9 O3 Na1 112.8(4) . . ?
C7 N1 C1A 110.5(8) . . ?
C7 N1 C4B 106.9(7) . . ?
C1A N1 C4B 110.7(11) . . ?
C7 N1 C1B 113.1(8) . . ?
C1A N1 C1B 16.1(5) . . ?
C4B N1 C1B 122.4(10) . . ?
C7 N1 C4A 116.1(7) . . ?
C1A N1 C4A 102.1(11) . . ?
C4B N1 C4A 10.2(14) . . ?
C1B N1 C4A 112.8(10) . . ?
C7 N1 Na1 106.7(3) . . ?
C1A N1 Na1 115.3(5) . . ?
C4B N1 Na1 106.2(8) . . ?
C1B N1 Na1 100.0(5) . . ?
C4A N1 Na1 106.3(8) . . ?
C2A O1A C3A 117.7(7) . . ?
C2A O1A Na1 111.6(5) . . ?
C3A O1A Na1 111.2(5) . . ?
N1 C1A C2A 108.3(6) . . ?
N1 C1A H1A1 110.0 . . ?
C2A C1A H1A1 110.0 . . ?
N1 C1A H1A2 110.0 . . ?
C2A C1A H1A2 110.0 . . ?
H1A1 C1A H1A2 108.4 . . ?
O1A C2A C1A 104.2(9) . . ?
O1A C2A H2A1 110.9 . . ?
C1A C2A H2A1 110.9 . . ?
O1A C2A H2A2 110.9 . . ?
C1A C2A H2A2 110.9 . . ?
H2A1 C2A H2A2 108.9 . . ?
C6A O2A C5A 112.9(8) . . ?
C6A O2A Na1 109.0(5) . . ?
C5A O2A Na1 117.6(8) . . ?
O1A C3A C6A 113.3(8) . 3_655 ?
O1A C3A H3A1 108.9 . . ?
C6A C3A H3A1 108.9 3_655 . ?
O1A C3A H3A2 108.9 . . ?
C6A C3A H3A2 108.9 3_655 . ?
H3A1 C3A H3A2 107.7 . . ?
N1 C4A C5A 113.4(13) . . ?
N1 C4A H4A1 108.9 . . ?
C5A C4A H4A1 108.9 . . ?
N1 C4A H4A2 108.9 . . ?
C5A C4A H4A2 108.9 . . ?
H4A1 C4A H4A2 107.7 . . ?
O2A C5A C4A 116.4(14) . . ?
O2A C5A H5A1 108.2 . . ?
C4A C5A H5A1 108.2 . . ?
O2A C5A H5A2 108.2 . . ?
C4A C5A H5A2 108.2 . . ?
H5A1 C5A H5A2 107.3 . . ?
O2A C6A C3A 122.0(8) . 3_655 ?
O2A C6A H6A1 106.8 . . ?
C3A C6A H6A1 106.8 3_655 . ?
O2A C6A H6A2 106.8 . . ?
C3A C6A H6A2 106.8 3_655 . ?
H6A1 C6A H6A2 106.7 . . ?
C2B O1B C3B 114.1(6) . . ?
C2B O1B Na1 113.1(4) . . ?
C3B O1B Na1 110.8(5) . . ?
N1 C1B C2B 115.8(6) . . ?
N1 C1B H1B1 108.3 . . ?
C2B C1B H1B1 108.3 . . ?
N1 C1B H1B2 108.3 . . ?
C2B C1B H1B2 108.3 . . ?
H1B1 C1B H1B2 107.4 . . ?
O1B C2B C1B 113.5(8) . . ?
O1B C2B H2B1 108.9 . . ?
C1B C2B H2B1 108.9 . . ?
O1B C2B H2B2 108.9 . . ?
C1B C2B H2B2 108.9 . . ?
H2B1 C2B H2B2 107.7 . . ?
C6B O2B C5B 113.9(9) . . ?
C6B O2B Na1 118.3(5) . . ?
C5B O2B Na1 115.7(7) . . ?
O1B C3B C6B 119.1(8) . 3_655 ?
O1B C3B Na1 44.2(3) . . ?
C6B C3B Na1 86.8(5) 3_655 . ?
O1B C3B H3B1 107.5 . . ?
C6B C3B H3B1 107.5 3_655 . ?
Na1 C3B H3B1 150.7 . . ?
O1B C3B H3B2 107.5 . . ?
C6B C3B H3B2 107.5 3_655 . ?
Na1 C3B H3B2 92.0 . . ?
H3B1 C3B H3B2 107.0 . . ?
N1 C4B C5B 109.7(12) . . ?
N1 C4B H4B1 109.7 . . ?
C5B C4B H4B1 109.7 . . ?
N1 C4B H4B2 109.7 . . ?
C5B C4B H4B2 109.7 . . ?
H4B1 C4B H4B2 108.2 . . ?
O2B C5B C4B 99.9(13) . . ?
O2B C5B H5B1 111.8 . . ?
C4B C5B H5B1 111.8 . . ?
O2B C5B H5B2 111.8 . . ?
C4B C5B H5B2 111.8 . . ?
H5B1 C5B H5B2 109.5 . . ?
O2B C6B C3B 101.0(7) . 3_655 ?
O2B C6B H6B1 111.6 . . ?
C3B C6B H6B1 111.6 3_655 . ?
O2B C6B H6B2 111.6 . . ?
C3B C6B H6B2 111.6 3_655 . ?
H6B1 C6B H6B2 109.4 . . ?
N1 C7 C8 111.1(3) . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O3 C8 C7 111.9(4) . . ?
O3 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
O3 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O3 C9 C9 106.9(5) . 3_655 ?
O3 C9 H9A 110.3 . . ?
C9 C9 H9A 110.3 3_655 . ?
O3 C9 H9B 110.3 . . ?
C9 C9 H9B 110.3 3_655 . ?
H9A C9 H9B 108.6 . . ?
C13A I2 C13B 10.9(3) . . ?
F1 C10 F2 106.4(3) . . ?
F1 C10 C11 109.5(3) . . ?
F2 C10 C11 108.6(2) . . ?
F1 C10 I1 109.9(2) . . ?
F2 C10 I1 109.3(2) . . ?
C11 C10 I1 112.85(18) . . ?
F4 C11 F3 109.2(2) . . ?
F4 C11 C10 107.9(2) . . ?
F3 C11 C10 107.2(2) . . ?
F4 C11 C12 109.6(2) . . ?
F3 C11 C12 107.5(2) . . ?
C10 C11 C12 115.3(2) . . ?
F6 C12 F5 108.0(2) . . ?
F6 C12 C11 108.9(2) . . ?
F5 C12 C11 108.1(2) . . ?
F6 C12 C13B 115.2(4) . . ?
F5 C12 C13B 101.2(3) . . ?
C11 C12 C13B 114.9(4) . . ?
F6 C12 C13A 101.6(3) . . ?
F5 C12 C13A 113.2(4) . . ?
C11 C12 C13A 116.5(4) . . ?
C13B C12 C13A 15.2(4) . . ?
F7A C13A F8A 108.4(6) . . ?
F7A C13A C12 110.4(7) . . ?
F8A C13A C12 104.6(6) . . ?
F7A C13A I2 112.0(6) . . ?
F8A C13A I2 109.0(6) . . ?
C12 C13A I2 112.2(5) . . ?
F8B C13B F7B 108.4(5) . . ?
F8B C13B C12 113.1(6) . . ?
F7B C13B C12 105.9(6) . . ?
F8B C13B I2 111.5(5) . . ?
F7B C13B I2 107.3(5) . . ?
C12 C13B I2 110.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1B Na1 O3 C8 -93.6(3) 3_655 . . . ?
O1B Na1 O3 C8 79.7(3) . . . . ?
O2A Na1 O3 C8 -176(2) 3_655 . . . ?
O2A Na1 O3 C8 -28.7(3) . . . . ?
O2B Na1 O3 C8 -33.3(3) . . . . ?
O2B Na1 O3 C8 141.7(5) 3_655 . . . ?
O3 Na1 O3 C8 149.1(4) 3_655 . . . ?
O1A Na1 O3 C8 55.0(3) . . . . ?
O1A Na1 O3 C8 -98.8(3) 3_655 . . . ?
N1 Na1 O3 C8 23.7(3) . . . . ?
N1 Na1 O3 C8 -158.6(3) 3_655 . . . ?
O1B Na1 O3 C9 135.0(4) 3_655 . . . ?
O1B Na1 O3 C9 -51.8(4) . . . . ?
O2A Na1 O3 C9 52(2) 3_655 . . . ?
O2A Na1 O3 C9 -160.2(4) . . . . ?
O2B Na1 O3 C9 -164.8(4) . . . . ?
O2B Na1 O3 C9 10.3(7) 3_655 . . . ?
O3 Na1 O3 C9 17.7(3) 3_655 . . . ?
O1A Na1 O3 C9 -76.4(4) . . . . ?
O1A Na1 O3 C9 129.7(4) 3_655 . . . ?
N1 Na1 O3 C9 -107.8(4) . . . . ?
N1 Na1 O3 C9 69.9(4) 3_655 . . . ?
O1B Na1 N1 C7 77.2(3) 3_655 . . . ?
O1B Na1 N1 C7 -116.5(3) . . . . ?
O2A Na1 N1 C7 -170.7(3) 3_655 . . . ?
O2A Na1 N1 C7 134.2(3) . . . . ?
O2B Na1 N1 C7 116.6(3) . . . . ?
O2B Na1 N1 C7 -152.2(3) 3_655 . . . ?
O3 Na1 N1 C7 8.0(2) . . . . ?
O3 Na1 N1 C7 -44.7(3) 3_655 . . . ?
O1A Na1 N1 C7 -138.1(3) . . . . ?
O1A Na1 N1 C7 97.7(3) 3_655 . . . ?
N1 Na1 N1 C7 -18.8(2) 3_655 . . . ?
O1B Na1 N1 C1A -159.7(8) 3_655 . . . ?
O1B Na1 N1 C1A 6.6(8) . . . . ?
O2A Na1 N1 C1A -47.6(8) 3_655 . . . ?
O2A Na1 N1 C1A -102.8(8) . . . . ?
O2B Na1 N1 C1A -120.3(9) . . . . ?
O2B Na1 N1 C1A -29.1(9) 3_655 . . . ?
O3 Na1 N1 C1A 131.0(8) . . . . ?
O3 Na1 N1 C1A 78.4(8) 3_655 . . . ?
O1A Na1 N1 C1A -15.0(8) . . . . ?
O1A Na1 N1 C1A -139.2(8) 3_655 . . . ?
N1 Na1 N1 C1A 104.3(8) 3_655 . . . ?
O1B Na1 N1 C4B -36.7(8) 3_655 . . . ?
O1B Na1 N1 C4B 129.6(8) . . . . ?
O2A Na1 N1 C4B 75.5(8) 3_655 . . . ?
O2A Na1 N1 C4B 20.3(7) . . . . ?
O2B Na1 N1 C4B 2.8(8) . . . . ?
O2B Na1 N1 C4B 93.9(8) 3_655 . . . ?
O3 Na1 N1 C4B -105.9(7) . . . . ?
O3 Na1 N1 C4B -158.5(7) 3_655 . . . ?
O1A Na1 N1 C4B 108.0(8) . . . . ?
O1A Na1 N1 C4B -16.2(8) 3_655 . . . ?
N1 Na1 N1 C4B -132.6(7) 3_655 . . . ?
O1B Na1 N1 C1B -164.8(7) 3_655 . . . ?
O1B Na1 N1 C1B 1.5(7) . . . . ?
O2A Na1 N1 C1B -52.7(8) 3_655 . . . ?
O2A Na1 N1 C1B -107.9(8) . . . . ?
O2B Na1 N1 C1B -125.4(8) . . . . ?
O2B Na1 N1 C1B -34.2(8) 3_655 . . . ?
O3 Na1 N1 C1B 125.9(8) . . . . ?
O3 Na1 N1 C1B 73.3(7) 3_655 . . . ?
O1A Na1 N1 C1B -20.1(8) . . . . ?
O1A Na1 N1 C1B -144.3(7) 3_655 . . . ?
N1 Na1 N1 C1B 99.2(7) 3_655 . . . ?
O1B Na1 N1 C4A -47.3(8) 3_655 . . . ?
O1B Na1 N1 C4A 119.0(8) . . . . ?
O2A Na1 N1 C4A 64.8(8) 3_655 . . . ?
O2A Na1 N1 C4A 9.6(8) . . . . ?
O2B Na1 N1 C4A -7.9(8) . . . . ?
O2B Na1 N1 C4A 83.2(8) 3_655 . . . ?
O3 Na1 N1 C4A -116.6(8) . . . . ?
O3 Na1 N1 C4A -169.2(8) 3_655 . . . ?
O1A Na1 N1 C4A 97.4(8) . . . . ?
O1A Na1 N1 C4A -26.8(8) 3_655 . . . ?
N1 Na1 N1 C4A -143.3(8) 3_655 . . . ?
O1B Na1 O1A C2A 124.8(5) 3_655 . . . ?
O1B Na1 O1A C2A -71.0(6) . . . . ?
O2A Na1 O1A C2A -164.3(5) 3_655 . . . ?
O2A Na1 O1A C2A 118.6(5) . . . . ?
O2B Na1 O1A C2A 105.6(5) . . . . ?
O2B Na1 O1A C2A -146.2(6) 3_655 . . . ?
O3 Na1 O1A C2A 12.7(5) . . . . ?
O3 Na1 O1A C2A -57.8(5) 3_655 . . . ?
O1A Na1 O1A C2A 156.0(5) 3_655 . . . ?
N1 Na1 O1A C2A 47.1(5) . . . . ?
N1 Na1 O1A C2A -127.8(5) 3_655 . . . ?
O1B Na1 O1A C3A -101.5(6) 3_655 . . . ?
O1B Na1 O1A C3A 62.7(7) . . . . ?
O2A Na1 O1A C3A -30.6(5) 3_655 . . . ?
O2A Na1 O1A C3A -107.7(5) . . . . ?
O2B Na1 O1A C3A -120.7(5) . . . . ?
O2B Na1 O1A C3A -12.5(5) 3_655 . . . ?
O3 Na1 O1A C3A 146.4(5) . . . . ?
O3 Na1 O1A C3A 75.9(5) 3_655 . . . ?
O1A Na1 O1A C3A -70.4(5) 3_655 . . . ?
N1 Na1 O1A C3A -179.2(6) . . . . ?
N1 Na1 O1A C3A 5.9(6) 3_655 . . . ?
C7 N1 C1A C2A 106.2(11) . . . . ?
C4B N1 C1A C2A -135.6(12) . . . . ?
C1B N1 C1A C2A 4(4) . . . . ?
C4A N1 C1A C2A -129.8(12) . . . . ?
Na1 N1 C1A C2A -14.9(15) . . . . ?
C3A O1A C2A C1A 153.4(8) . . . . ?
Na1 O1A C2A C1A -76.2(8) . . . . ?
N1 C1A C2A O1A 55.2(14) . . . . ?
O1B Na1 O2A C6A 9.4(4) 3_655 . . . ?
O1B Na1 O2A C6A -178.0(5) . . . . ?
O2A Na1 O2A C6A 115.9(5) 3_655 . . . ?
O2B Na1 O2A C6A -46.0(7) . . . . ?
O2B Na1 O2A C6A 121.0(4) 3_655 . . . ?
O3 Na1 O2A C6A -62.1(5) . . . . ?
O3 Na1 O2A C6A -96(2) 3_655 . . . ?
O1A Na1 O2A C6A -174.2(5) . . . . ?
O1A Na1 O2A C6A 34.0(5) 3_655 . . . ?
N1 Na1 O2A C6A -114.0(5) . . . . ?
N1 Na1 O2A C6A 63.6(5) 3_655 . . . ?
O1B Na1 O2A C5A 139.4(7) 3_655 . . . ?
O1B Na1 O2A C5A -48.1(7) . . . . ?
O2A Na1 O2A C5A -114.1(7) 3_655 . . . ?
O2B Na1 O2A C5A 84.0(10) . . . . ?
O2B Na1 O2A C5A -109.0(7) 3_655 . . . ?
O3 Na1 O2A C5A 67.9(7) . . . . ?
O3 Na1 O2A C5A 34(3) 3_655 . . . ?
O1A Na1 O2A C5A -44.2(7) . . . . ?
O1A Na1 O2A C5A 164.0(7) 3_655 . . . ?
N1 Na1 O2A C5A 16.0(7) . . . . ?
N1 Na1 O2A C5A -166.4(7) 3_655 . . . ?
C2A O1A C3A C6A 152.4(7) . . . 3_655 ?
Na1 O1A C3A C6A 21.8(9) . . . 3_655 ?
C7 N1 C4A C5A -151.4(9) . . . . ?
C1A N1 C4A C5A 88.4(15) . . . . ?
C4B N1 C4A C5A -124(10) . . . . ?
C1B N1 C4A C5A 75.8(16) . . . . ?
Na1 N1 C4A C5A -32.8(15) . . . . ?
C6A O2A C5A C4A 85.5(12) . . . . ?
Na1 O2A C5A C4A -42.7(12) . . . . ?
N1 C4A C5A O2A 52.5(16) . . . . ?
C5A O2A C6A C3A -172.4(10) . . . 3_655 ?
Na1 O2A C6A C3A -39.9(9) . . . 3_655 ?
O1B Na1 O1B C2B 122.2(4) 3_655 . . . ?
O2A Na1 O1B C2B 157.2(4) 3_655 . . . ?
O2A Na1 O1B C2B 89.0(4) . . . . ?
O2B Na1 O1B C2B 75.9(4) . . . . ?
O2B Na1 O1B C2B 172.8(5) 3_655 . . . ?
O3 Na1 O1B C2B -26.5(4) . . . . ?
O3 Na1 O1B C2B -87.4(4) 3_655 . . . ?
O1A Na1 O1B C2B 79.5(5) . . . . ?
O1A Na1 O1B C2B 150.8(4) 3_655 . . . ?
N1 Na1 O1B C2B 27.3(4) . . . . ?
N1 Na1 O1B C2B -147.6(4) 3_655 . . . ?
O1B Na1 O1B C3B -7.3(4) 3_655 . . . ?
O2A Na1 O1B C3B 27.7(5) 3_655 . . . ?
O2A Na1 O1B C3B -40.5(5) . . . . ?
O2B Na1 O1B C3B -53.5(5) . . . . ?
O2B Na1 O1B C3B 43.3(5) 3_655 . . . ?
O3 Na1 O1B C3B -155.9(5) . . . . ?
O3 Na1 O1B C3B 143.1(5) 3_655 . . . ?
O1A Na1 O1B C3B -50.0(5) . . . . ?
O1A Na1 O1B C3B 21.4(6) 3_655 . . . ?
N1 Na1 O1B C3B -102.2(5) . . . . ?
N1 Na1 O1B C3B 82.9(5) 3_655 . . . ?
C7 N1 C1B C2B 84.1(13) . . . . ?
C1A N1 C1B C2B 168(6) . . . . ?
C4B N1 C1B C2B -145.7(12) . . . . ?
C4A N1 C1B C2B -141.6(13) . . . . ?
Na1 N1 C1B C2B -29.1(14) . . . . ?
C3B O1B C2B C1B 71.1(9) . . . . ?
Na1 O1B C2B C1B -56.7(8) . . . . ?
N1 C1B C2B O1B 60.1(15) . . . . ?
O1B Na1 O2B C6B -44.7(6) 3_655 . . . ?
O1B Na1 O2B C6B 124.7(6) . . . . ?
O2A Na1 O2B C6B 56.2(7) 3_655 . . . ?
O2A Na1 O2B C6B 73.5(9) . . . . ?
O2B Na1 O2B C6B 60.0(6) 3_655 . . . ?
O3 Na1 O2B C6B -121.7(7) . . . . ?
O3 Na1 O2B C6B -114.8(7) 3_655 . . . ?
O1A Na1 O2B C6B 123.3(7) . . . . ?
O1A Na1 O2B C6B -19.1(6) 3_655 . . . ?
N1 Na1 O2B C6B 177.9(7) . . . . ?
N1 Na1 O2B C6B -6.0(7) 3_655 . . . ?
O1B Na1 O2B C5B 174.9(8) 3_655 . . . ?
O1B Na1 O2B C5B -15.7(8) . . . . ?
O2A Na1 O2B C5B -84.2(8) 3_655 . . . ?
O2A Na1 O2B C5B -66.9(10) . . . . ?
O2B Na1 O2B C5B -80.4(8) 3_655 . . . ?
O3 Na1 O2B C5B 97.9(8) . . . . ?
O3 Na1 O2B C5B 104.8(9) 3_655 . . . ?
O1A Na1 O2B C5B -17.1(8) . . . . ?
O1A Na1 O2B C5B -159.5(8) 3_655 . . . ?
N1 Na1 O2B C5B 37.5(7) . . . . ?
N1 Na1 O2B C5B -146.4(7) 3_655 . . . ?
C2B O1B C3B C6B -177.3(7) . . . 3_655 ?
Na1 O1B C3B C6B -48.4(8) . . . 3_655 ?
C2B O1B C3B Na1 -128.9(6) . . . . ?
O1B Na1 C3B O1B 177.35(16) 3_655 . . . ?
O2A Na1 C3B O1B -144.4(5) 3_655 . . . ?
O2A Na1 C3B O1B 139.4(5) . . . . ?
O2B Na1 C3B O1B 130.7(4) . . . . ?
O2B Na1 C3B O1B -122.1(6) 3_655 . . . ?
O3 Na1 C3B O1B 31.4(6) . . . . ?
O3 Na1 C3B O1B -37.0(5) 3_655 . . . ?
O1A Na1 C3B O1B 61.9(6) . . . . ?
O1A Na1 C3B O1B -166.2(4) 3_655 . . . ?
N1 Na1 C3B O1B 70.7(4) . . . . ?
N1 Na1 C3B O1B -105.1(4) 3_655 . . . ?
O1B Na1 C3B C6B -43.5(6) 3_655 . . 3_655 ?
O1B Na1 C3B C6B 139.1(7) . . . 3_655 ?
O2A Na1 C3B C6B -5.3(4) 3_655 . . 3_655 ?
O2A Na1 C3B C6B -81.5(5) . . . 3_655 ?
O2B Na1 C3B C6B -90.2(5) . . . 3_655 ?
O2B Na1 C3B C6B 17.0(5) 3_655 . . 3_655 ?
O3 Na1 C3B C6B 170.5(4) . . . 3_655 ?
O3 Na1 C3B C6B 102.1(5) 3_655 . . 3_655 ?
O1A Na1 C3B C6B -159.0(8) . . . 3_655 ?
O1A Na1 C3B C6B -27.0(5) 3_655 . . 3_655 ?
N1 Na1 C3B C6B -150.2(5) . . . 3_655 ?
N1 Na1 C3B C6B 34.0(5) 3_655 . . 3_655 ?
C7 N1 C4B C5B -152.7(10) . . . . ?
C1A N1 C4B C5B 86.9(15) . . . . ?
C1B N1 C4B C5B 74.5(17) . . . . ?
C4A N1 C4B C5B 53(8) . . . . ?
Na1 N1 C4B C5B -38.9(14) . . . . ?
C6B O2B C5B C4B 146.2(9) . . . . ?
Na1 O2B C5B C4B -71.7(8) . . . . ?
N1 C4B C5B O2B 70.5(13) . . . . ?
C5B O2B C6B C3B 173.3(8) . . . 3_655 ?
Na1 O2B C6B C3B 32.3(9) . . . 3_655 ?
C1A N1 C7 C8 -162.5(6) . . . . ?
C4B N1 C7 C8 76.9(10) . . . . ?
C1B N1 C7 C8 -145.4(5) . . . . ?
C4A N1 C7 C8 81.9(11) . . . . ?
Na1 N1 C7 C8 -36.4(5) . . . . ?
C9 O3 C8 C7 76.3(5) . . . . ?
Na1 O3 C8 C7 -55.0(4) . . . . ?
N1 C7 C8 O3 62.9(6) . . . . ?
C8 O3 C9 C9 179.1(6) . . . 3_655 ?
Na1 O3 C9 C9 -48.9(8) . . . 3_655 ?
F1 C10 C11 F4 -64.2(3) . . . . ?
F2 C10 C11 F4 180.0(2) . . . . ?
I1 C10 C11 F4 58.6(3) . . . . ?
F1 C10 C11 F3 178.4(2) . . . . ?
F2 C10 C11 F3 62.6(3) . . . . ?
I1 C10 C11 F3 -58.8(3) . . . . ?
F1 C10 C11 C12 58.7(3) . . . . ?
F2 C10 C11 C12 -57.1(3) . . . . ?
I1 C10 C11 C12 -178.46(19) . . . . ?
F4 C11 C12 F6 -178.2(2) . . . . ?
F3 C11 C12 F6 -59.7(3) . . . . ?
C10 C11 C12 F6 59.8(3) . . . . ?
F4 C11 C12 F5 64.7(3) . . . . ?
F3 C11 C12 F5 -176.8(2) . . . . ?
C10 C11 C12 F5 -57.3(3) . . . . ?
F4 C11 C12 C13B -47.4(4) . . . . ?
F3 C11 C12 C13B 71.1(4) . . . . ?
C10 C11 C12 C13B -169.4(3) . . . . ?
F4 C11 C12 C13A -64.1(4) . . . . ?
F3 C11 C12 C13A 54.4(4) . . . . ?
C10 C11 C12 C13A 173.9(3) . . . . ?
F6 C12 C13A F7A 57.9(6) . . . . ?
F5 C12 C13A F7A 173.4(5) . . . . ?
C11 C12 C13A F7A -60.3(7) . . . . ?
C13B C12 C13A F7A -148(3) . . . . ?
F6 C12 C13A F8A 174.3(5) . . . . ?
F5 C12 C13A F8A -70.2(7) . . . . ?
C11 C12 C13A F8A 56.1(6) . . . . ?
C13B C12 C13A F8A -31(2) . . . . ?
F6 C12 C13A I2 -67.7(3) . . . . ?
F5 C12 C13A I2 47.8(4) . . . . ?
C11 C12 C13A I2 174.1(2) . . . . ?
C13B C12 C13A I2 87(2) . . . . ?
C13B I2 C13A F7A 153.6(12) . . . . ?
C13B I2 C13A F8A 33.7(10) . . . . ?
C13B I2 C13A C12 -81.6(10) . . . . ?
F6 C12 C13B F8B -173.3(5) . . . . ?
F5 C12 C13B F8B -57.1(6) . . . . ?
C11 C12 C13B F8B 59.0(6) . . . . ?
C13A C12 C13B F8B 159(3) . . . . ?
F6 C12 C13B F7B 68.1(6) . . . . ?
F5 C12 C13B F7B -175.7(5) . . . . ?
C11 C12 C13B F7B -59.6(6) . . . . ?
C13A C12 C13B F7B 40(2) . . . . ?
F6 C12 C13B I2 -47.7(4) . . . . ?
F5 C12 C13B I2 68.4(3) . . . . ?
C11 C12 C13B I2 -175.5(2) . . . . ?
C13A C12 C13B I2 -76(2) . . . . ?
C13A I2 C13B F8B -155.7(12) . . . . ?
C13A I2 C13B F7B -37.2(10) . . . . ?
C13A I2 C13B C12 77.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_vkb08
_database_code_depnum_ccdc_archive 'CCDC 1505911'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C6 F12 I2), 2(C18 H38 N2 Na O6 1+),2(Cl 1-)'
_chemical_formula_sum            'C54 H72 Cl2 F36 I6 N4 Na2 O12'
_chemical_formula_weight         2531.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   12.3140(12)
_cell_length_b                   22.647(2)
_cell_length_c                   15.5410(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.803(10)
_cell_angle_gamma                90.00
_cell_volume                     4328.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      31.46
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2436
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_T_max  0.7466

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            63086
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         33.42
_reflns_number_total             28274
_reflns_number_gt                23461
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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)+(0.0394P)²+1.7387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.453(9)
_refine_ls_number_reflns         28274
_refine_ls_number_parameters     1268
_refine_ls_number_restraints     1434
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.09657(8) 0.23771(5) 0.74474(6) 0.0289(2) Uani 1 1 d . . .
Cl2 Cl 0.40409(8) 0.91711(5) 0.70614(6) 0.0280(2) Uani 1 1 d . . .
Na1 Na 0.07784(13) 0.44121(7) 0.27222(12) 0.0324(4) Uani 1 1 d . . .
O1 O -0.0225(2) 0.34932(14) 0.2945(2) 0.0385(7) Uani 1 1 d . . .
O2 O -0.0240(3) 0.40375(16) 0.1363(2) 0.0448(8) Uani 1 1 d . . .
O3 O 0.2334(2) 0.37783(15) 0.3027(2) 0.0416(8) Uani 1 1 d . . .
O4 O 0.1912(2) 0.46630(15) 0.4190(2) 0.0386(7) Uani 1 1 d . . .
O5 O -0.0624(3) 0.51856(15) 0.2604(2) 0.0431(8) Uani 1 1 d . . .
O6 O 0.1530(3) 0.53565(15) 0.2282(2) 0.0479(9) Uani 1 1 d . . .
N1 N 0.2071(3) 0.43191(19) 0.1313(3) 0.0445(10) Uani 1 1 d . . .
N2 N -0.0431(3) 0.44676(16) 0.4173(2) 0.0330(8) Uani 1 1 d . . .
C1 C -0.1140(4) 0.3939(2) 0.4142(4) 0.0391(10) Uani 1 1 d . . .
H1A H -0.1793 0.4017 0.3763 0.047 Uiso 1 1 calc R . .
H1B H -0.1381 0.3851 0.4727 0.047 Uiso 1 1 calc R . .
C2 C -0.0531(4) 0.3410(2) 0.3803(3) 0.0399(11) Uani 1 1 d . . .
H2A H 0.0129 0.3339 0.4179 0.048 Uiso 1 1 calc R . .
H2B H -0.0998 0.3055 0.3829 0.048 Uiso 1 1 calc R . .
C3 C -0.1067(4) 0.3382(2) 0.2301(4) 0.0454(12) Uani 1 1 d . . .
H3A H -0.1670 0.3666 0.2362 0.054 Uiso 1 1 calc R . .
H3B H -0.1356 0.2978 0.2370 0.054 Uiso 1 1 calc R . .
C4 C -0.0613(4) 0.3446(2) 0.1434(4) 0.0469(12) Uani 1 1 d . . .
H4A H -0.0004 0.3166 0.1371 0.056 Uiso 1 1 calc R . .
H4B H -0.1181 0.3361 0.0977 0.056 Uiso 1 1 calc R . .
C5 C 0.0270(4) 0.4158(3) 0.0568(3) 0.0505(13) Uani 1 1 d . . .
H5A H 0.0203 0.4584 0.0433 0.061 Uiso 1 1 calc R . .
H5B H -0.0108 0.3934 0.0095 0.061 Uiso 1 1 calc R . .
C6 C 0.1487(4) 0.3983(3) 0.0629(4) 0.0544(14) Uani 1 1 d . . .
H6A H 0.1556 0.3555 0.0751 0.065 Uiso 1 1 calc R . .
H6B H 0.1815 0.4062 0.0071 0.065 Uiso 1 1 calc R . .
C7 C 0.3064(4) 0.3986(3) 0.1632(4) 0.0486(13) Uani 1 1 d . . .
H7A H 0.3400 0.3790 0.1141 0.058 Uiso 1 1 calc R . .
H7B H 0.3602 0.4264 0.1899 0.058 Uiso 1 1 calc R . .
C8 C 0.2763(4) 0.3534(2) 0.2278(4) 0.0484(13) Uani 1 1 d . . .
H8A H 0.2218 0.3262 0.2005 0.058 Uiso 1 1 calc R . .
H8B H 0.3416 0.3298 0.2447 0.058 Uiso 1 1 calc R . .
C9 C 0.3147(4) 0.3969(2) 0.3650(3) 0.0414(11) Uani 1 1 d . . .
H9A H 0.3572 0.4299 0.3417 0.050 Uiso 1 1 calc R . .
H9B H 0.3651 0.3641 0.3803 0.050 Uiso 1 1 calc R . .
C10 C 0.2578(4) 0.4169(2) 0.4430(3) 0.0449(12) Uani 1 1 d . . .
H10A H 0.2124 0.3845 0.4644 0.054 Uiso 1 1 calc R . .
H10B H 0.3117 0.4282 0.4894 0.054 Uiso 1 1 calc R . .
C11 C 0.1266(4) 0.4860(3) 0.4856(3) 0.0457(12) Uani 1 1 d . . .
H11A H 0.1035 0.5271 0.4733 0.055 Uiso 1 1 calc R . .
H11B H 0.1711 0.4861 0.5404 0.055 Uiso 1 1 calc R . .
C12 C 0.0271(4) 0.4485(3) 0.4965(3) 0.0456(11) Uani 1 1 d . . .
H12A H 0.0499 0.4078 0.5122 0.055 Uiso 1 1 calc R . .
H12B H -0.0145 0.4645 0.5441 0.055 Uiso 1 1 calc R . .
C13 C -0.1092(4) 0.5012(2) 0.4090(3) 0.0406(11) Uani 1 1 d . . .
H13A H -0.0651 0.5353 0.4302 0.049 Uiso 1 1 calc R . .
H13B H -0.1727 0.4977 0.4455 0.049 Uiso 1 1 calc R . .
C14 C -0.1484(4) 0.5123(2) 0.3172(4) 0.0438(12) Uani 1 1 d . . .
H14A H -0.1954 0.4790 0.2974 0.053 Uiso 1 1 calc R . .
H14B H -0.1931 0.5486 0.3149 0.053 Uiso 1 1 calc R . .
C15 C -0.0185(4) 0.5757(2) 0.2587(4) 0.0480(13) Uani 1 1 d . . .
H15A H 0.0118 0.5868 0.3167 0.058 Uiso 1 1 calc R . .
H15B H -0.0757 0.6046 0.2410 0.058 Uiso 1 1 calc R . .
C16 C 0.0706(4) 0.5757(2) 0.1946(4) 0.0529(14) Uani 1 1 d . . .
H16A H 0.0416 0.5622 0.1374 0.064 Uiso 1 1 calc R . .
H16B H 0.1010 0.6158 0.1886 0.064 Uiso 1 1 calc R . .
C17 C 0.2479(4) 0.5329(3) 0.1776(4) 0.0558(15) Uani 1 1 d . . .
H17A H 0.3110 0.5199 0.2148 0.067 Uiso 1 1 calc R . .
H17B H 0.2640 0.5728 0.1557 0.067 Uiso 1 1 calc R . .
C18 C 0.2333(5) 0.4918(3) 0.1038(4) 0.0545(14) Uani 1 1 d . . .
H18A H 0.1741 0.5065 0.0641 0.065 Uiso 1 1 calc R . .
H18B H 0.3009 0.4908 0.0719 0.065 Uiso 1 1 calc R . .
Na2 Na 0.57633(13) 0.21852(7) 0.72141(12) 0.0318(4) Uani 1 1 d . B .
O7 O 0.4759(3) 0.25107(19) 0.5842(2) 0.0552(10) Uani 1 1 d DU . .
O8 O 0.4635(3) 0.30709(15) 0.7378(3) 0.0463(8) Uani 1 1 d U . .
O9 O 0.6905(2) 0.20317(17) 0.8664(2) 0.0441(8) Uani 1 1 d U . .
O10 O 0.7404(3) 0.28283(19) 0.7407(2) 0.0547(9) Uani 1 1 d DU . .
O11 O 0.6463(4) 0.12176(17) 0.6794(3) 0.0688(12) Uani 1 1 d DU . .
O12 O 0.4297(3) 0.13825(15) 0.7188(3) 0.0508(9) Uani 1 1 d U . .
N3 N 0.4531(3) 0.21493(18) 0.8696(3) 0.0401(9) Uani 1 1 d U . .
N4 N 0.7028(3) 0.22189(15) 0.5808(3) 0.0441(9) Uani 1 1 d DU . .
C21 C 0.4211(5) 0.3041(3) 0.5874(4) 0.0632(16) Uani 1 1 d U B .
H21A H 0.3606 0.3049 0.5430 0.076 Uiso 1 1 calc R . .
H21B H 0.4710 0.3372 0.5760 0.076 Uiso 1 1 calc R . .
C22 C 0.3782(4) 0.3104(3) 0.6740(4) 0.0566(15) Uani 1 1 d U B .
H22A H 0.3406 0.3489 0.6783 0.068 Uiso 1 1 calc R . .
H22B H 0.3247 0.2788 0.6835 0.068 Uiso 1 1 calc R . .
C23 C 0.4349(4) 0.3185(2) 0.8232(4) 0.0464(12) Uani 1 1 d U B .
H23A H 0.3854 0.3530 0.8231 0.056 Uiso 1 1 calc R . .
H23B H 0.5014 0.3290 0.8583 0.056 Uiso 1 1 calc R . .
C24 C 0.3801(4) 0.2666(2) 0.8646(4) 0.0420(11) Uani 1 1 d U B .
H24A H 0.3596 0.2776 0.9232 0.050 Uiso 1 1 calc R . .
H24B H 0.3128 0.2563 0.8304 0.050 Uiso 1 1 calc R . .
C25 C 0.5249(4) 0.2187(3) 0.9468(3) 0.0478(12) Uani 1 1 d U B .
H25A H 0.4865 0.2039 0.9969 0.057 Uiso 1 1 calc R . .
H25B H 0.5445 0.2605 0.9579 0.057 Uiso 1 1 calc R . .
C26 C 0.6296(4) 0.1822(3) 0.9365(3) 0.0512(13) Uani 1 1 d U B .
H26A H 0.6755 0.1844 0.9905 0.061 Uiso 1 1 calc R . .
H26B H 0.6099 0.1403 0.9264 0.061 Uiso 1 1 calc R . .
C27 C 0.7501(4) 0.2561(3) 0.8856(4) 0.0537(14) Uani 1 1 d U B .
H27A H 0.7987 0.2504 0.9376 0.064 Uiso 1 1 calc R . .
H27B H 0.6995 0.2889 0.8967 0.064 Uiso 1 1 calc R . .
C28 C 0.8152(4) 0.2702(3) 0.8098(3) 0.0508(13) Uani 1 1 d U B .
H28A H 0.8628 0.3046 0.8223 0.061 Uiso 1 1 calc R . .
H28B H 0.8613 0.2361 0.7954 0.061 Uiso 1 1 calc R . .
C33 C 0.5624(6) 0.0820(3) 0.6510(5) 0.0668(17) Uani 1 1 d U B .
H33A H 0.5927 0.0419 0.6441 0.080 Uiso 1 1 calc R A 2
H33B H 0.5298 0.0950 0.5947 0.080 Uiso 1 1 calc R A 2
C34 C 0.4779(5) 0.0811(2) 0.7163(4) 0.0554(15) Uani 1 1 d U B .
H34A H 0.4219 0.0511 0.7006 0.067 Uiso 1 1 calc R . .
H34B H 0.5113 0.0708 0.7736 0.067 Uiso 1 1 calc R . .
C35 C 0.3476(4) 0.1443(2) 0.7787(4) 0.0548(15) Uani 1 1 d U B .
H35A H 0.3065 0.1068 0.7811 0.066 Uiso 1 1 calc R . .
H35B H 0.2962 0.1755 0.7583 0.066 Uiso 1 1 calc R . .
C36 C 0.3918(4) 0.1597(2) 0.8679(4) 0.0476(13) Uani 1 1 d U B .
H36A H 0.3306 0.1633 0.9067 0.057 Uiso 1 1 calc R . .
H36B H 0.4396 0.1274 0.8899 0.057 Uiso 1 1 calc R . .
C19A C 0.6427(5) 0.2531(4) 0.5113(5) 0.061(2) Uani 0.695(7) 1 d PDU B 1
H19A H 0.6471 0.2962 0.5216 0.073 Uiso 0.695(7) 1 calc PR B 1
H19B H 0.6758 0.2446 0.4558 0.073 Uiso 0.695(7) 1 calc PR B 1
C20A C 0.5292(6) 0.2346(6) 0.5066(5) 0.073(2) Uani 0.695(7) 1 d PDU B 1
H20A H 0.4911 0.2533 0.4561 0.088 Uiso 0.695(7) 1 calc PR B 1
H20B H 0.5251 0.1913 0.4989 0.088 Uiso 0.695(7) 1 calc PR B 1
C29A C 0.7842(7) 0.3039(4) 0.6625(5) 0.065(2) Uani 0.695(7) 1 d PDU B 1
H29A H 0.8521 0.3262 0.6759 0.078 Uiso 0.695(7) 1 calc PR B 1
H29B H 0.7316 0.3307 0.6323 0.078 Uiso 0.695(7) 1 calc PR B 1
C30A C 0.8065(5) 0.2537(3) 0.6080(5) 0.0460(18) Uani 0.695(7) 1 d PDU B 1
H30A H 0.8563 0.2261 0.6397 0.055 Uiso 0.695(7) 1 calc PR B 1
H30B H 0.8429 0.2675 0.5562 0.055 Uiso 0.695(7) 1 calc PR B 1
C31A C 0.7324(7) 0.1611(3) 0.5588(4) 0.0470(19) Uani 0.695(7) 1 d PDU B 1
H31A H 0.6743 0.1438 0.5203 0.056 Uiso 0.695(7) 1 calc PR B 1
H31B H 0.8003 0.1616 0.5272 0.056 Uiso 0.695(7) 1 calc PR B 1
C32A C 0.7481(5) 0.1241(3) 0.6353(5) 0.0466(18) Uani 0.695(7) 1 d PDU B 1
H32A H 0.7701 0.0839 0.6186 0.056 Uiso 0.695(7) 1 calc PR B 1
H32B H 0.8063 0.1409 0.6742 0.056 Uiso 0.695(7) 1 calc PR B 1
C19B C 0.6254(7) 0.2212(8) 0.5050(4) 0.053(4) Uani 0.305(7) 1 d PDU B 2
H19C H 0.6652 0.2356 0.4553 0.064 Uiso 0.305(7) 1 calc PR B 2
H19D H 0.6067 0.1794 0.4932 0.064 Uiso 0.305(7) 1 calc PR B 2
C20B C 0.5308(7) 0.2515(8) 0.5051(4) 0.073(2) Uani 0.305(7) 1 d PRDU B 2
H20C H 0.4809 0.2351 0.4592 0.088 Uiso 0.305(7) 1 calc PR B 2
H20D H 0.5456 0.2931 0.4897 0.088 Uiso 0.305(7) 1 calc PR B 2
C29B C 0.8121(11) 0.2877(10) 0.6698(7) 0.065(2) Uani 0.305(7) 1 d PDU B 2
H29C H 0.8478 0.3269 0.6715 0.078 Uiso 0.305(7) 1 calc PR B 2
H29D H 0.8695 0.2571 0.6758 0.078 Uiso 0.305(7) 1 calc PR B 2
C30B C 0.7523(13) 0.2803(5) 0.5880(7) 0.050(3) Uani 0.305(7) 1 d PDU B 2
H30C H 0.8022 0.2859 0.5406 0.061 Uiso 0.305(7) 1 calc PR B 2
H30D H 0.6948 0.3108 0.5822 0.061 Uiso 0.305(7) 1 calc PR B 2
C31B C 0.7635(11) 0.1662(4) 0.5823(13) 0.0470(19) Uani 0.305(7) 1 d PDU B 2
H31C H 0.7987 0.1614 0.5268 0.056 Uiso 0.305(7) 1 calc PR B 2
H31D H 0.8215 0.1680 0.6286 0.056 Uiso 0.305(7) 1 calc PR B 2
C32B C 0.6959(14) 0.1155(5) 0.5963(8) 0.050(4) Uani 0.305(7) 1 d PDU B 2
H32C H 0.7404 0.0790 0.5960 0.060 Uiso 0.305(7) 1 calc PR B 2
H32D H 0.6386 0.1124 0.5496 0.060 Uiso 0.305(7) 1 calc PR B 2
I1 I 0.09155(2) 0.371596(12) 0.775764(19) 0.03284(6) Uani 1 1 d . . .
I2 I 0.41033(2) 0.785391(12) 0.744656(18) 0.03159(6) Uani 1 1 d . . .
F1 F 0.4740(2) 0.66702(13) 0.6984(2) 0.0552(9) Uani 1 1 d . . .
F2 F 0.4777(2) 0.67874(14) 0.8359(2) 0.0585(9) Uani 1 1 d . . .
F3 F 0.2527(2) 0.67497(12) 0.69062(18) 0.0429(7) Uani 1 1 d . . .
F4 F 0.2549(2) 0.68540(12) 0.82962(19) 0.0441(7) Uani 1 1 d . . .
F5 F 0.3653(2) 0.58096(13) 0.8495(2) 0.0506(8) Uani 1 1 d . . .
F6 F 0.3581(2) 0.57017(12) 0.7101(2) 0.0476(7) Uani 1 1 d . . .
F7 F 0.1329(2) 0.58262(13) 0.7115(2) 0.0500(8) Uani 1 1 d . . .
F8 F 0.1490(2) 0.58251(12) 0.8516(2) 0.0496(7) Uani 1 1 d . . .
F9 F 0.2678(2) 0.47616(12) 0.83951(18) 0.0424(6) Uani 1 1 d . . .
F10 F 0.2277(2) 0.47804(12) 0.70162(17) 0.0419(6) Uani 1 1 d . . .
F11 F 0.0087(2) 0.48922(13) 0.7382(3) 0.0580(9) Uani 1 1 d . . .
F12 F 0.0552(3) 0.47849(13) 0.8741(2) 0.0610(9) Uani 1 1 d . . .
C37 C 0.4220(3) 0.6913(2) 0.7631(3) 0.0359(10) Uani 1 1 d . . .
C38 C 0.3073(3) 0.66151(19) 0.7647(3) 0.0290(8) Uani 1 1 d . . .
C39 C 0.3087(3) 0.5937(2) 0.7766(3) 0.0321(9) Uani 1 1 d . . .
C40 C 0.1940(3) 0.56466(19) 0.7801(3) 0.0328(9) Uani 1 1 d . . .
C41 C 0.1951(3) 0.49591(19) 0.7788(3) 0.0294(8) Uani 1 1 d . . .
C42 C 0.0850(3) 0.4658(2) 0.7938(3) 0.0375(10) Uani 1 1 d . . .
I3A I 0.88322(4) 0.693547(15) 0.43878(2) 0.03341(9) Uani 0.8975(12) 1 d PDU C 1
F13A F 0.8594(4) 0.60454(14) 0.5725(2) 0.0676(11) Uani 0.8975(12) 1 d PDU C 1
F14A F 0.9761(2) 0.67210(19) 0.61072(19) 0.0597(11) Uani 0.8975(12) 1 d PDU C 1
F15A F 0.8094(3) 0.75236(13) 0.6186(2) 0.0391(7) Uani 0.8975(12) 1 d PDU C 1
F16A F 0.6946(2) 0.68364(17) 0.5760(3) 0.0441(8) Uani 0.8975(12) 1 d PDU C 1
C43A C 0.8797(3) 0.66306(19) 0.5710(3) 0.0391(11) Uani 0.8975(12) 1 d PDU C 1
C44A C 0.7916(3) 0.69402(18) 0.6204(2) 0.0367(9) Uani 0.8975(12) 1 d PDU C 1
I3B I 0.8320(4) 0.69480(15) 0.42670(19) 0.03341(9) Uani 0.1025(12) 1 d PDU C 2
F13B F 0.767(2) 0.6032(6) 0.5460(10) 0.041(5) Uani 0.1025(12) 1 d PDU C 2
F14B F 0.9343(16) 0.6332(11) 0.5803(11) 0.071(5) Uani 0.1025(12) 1 d PDU C 2
F15B F 0.8566(19) 0.7400(8) 0.6203(18) 0.045(5) Uani 0.1025(12) 1 d PDU C 2
F16B F 0.6896(14) 0.7073(12) 0.5889(19) 0.041(5) Uani 0.1025(12) 1 d PDU C 2
C43B C 0.8350(13) 0.6497(5) 0.5502(7) 0.046(3) Uani 0.1025(12) 1 d PDU C 2
C44B C 0.7906(13) 0.6925(4) 0.6191(5) 0.0367(9) Uani 0.1025(12) 1 d PDU C 2
I4 I 0.92158(2) 0.699368(12) 1.069017(16) 0.02818(5) Uani 1 1 d . . .
F17 F 0.7357(2) 0.62065(12) 0.71518(17) 0.0489(7) Uani 1 1 d DU C .
F18 F 0.6999(2) 0.71250(13) 0.74413(18) 0.0478(7) Uani 1 1 d DU C .
F19 F 0.9352(2) 0.72538(14) 0.76013(17) 0.0471(7) Uani 1 1 d DU . .
F20 F 0.9348(2) 0.62840(14) 0.76932(18) 0.0521(8) Uani 1 1 d DU . .
F21 F 0.7665(2) 0.64636(13) 0.89161(17) 0.0404(6) Uani 1 1 d DU C .
F22 F 0.8175(2) 0.73850(12) 0.88947(17) 0.0406(6) Uani 1 1 d DU C .
F23 F 1.0367(2) 0.69267(14) 0.91093(17) 0.0425(6) Uani 1 1 d DU . .
F24 F 0.9597(2) 0.60881(12) 0.94131(18) 0.0437(6) Uani 1 1 d DU . .
C45 C 0.7765(3) 0.67552(16) 0.7153(3) 0.0386(10) Uani 1 1 d DU . .
C46 C 0.8762(3) 0.67710(18) 0.7792(3) 0.0316(8) Uani 1 1 d DU C .
C47 C 0.8504(3) 0.68209(18) 0.8765(3) 0.0301(8) Uani 1 1 d U . .
C48 C 0.9453(3) 0.6671(2) 0.9409(3) 0.0330(9) Uani 1 1 d U C .
I5 I 0.57995(2) 0.458743(12) 0.477568(17) 0.03118(6) Uani 1 1 d D . .
I6A I 0.62198(11) 0.46609(4) 1.11209(5) 0.0283(2) Uani 0.547(3) 1 d PDU D 1
F25A F 0.5602(12) 0.5477(3) 0.6106(7) 0.0378(19) Uani 0.547(3) 1 d PDU D 1
F26A F 0.4643(4) 0.4704(3) 0.6366(4) 0.0327(13) Uani 0.547(3) 1 d PDU D 1
F27A F 0.6651(6) 0.4096(3) 0.6647(4) 0.0481(16) Uani 0.547(3) 1 d PDU D 1
F28A F 0.7450(7) 0.4957(6) 0.6578(12) 0.0374(15) Uani 0.547(3) 1 d PDU D 1
F29A F 0.5888(6) 0.5322(3) 0.7816(5) 0.0276(13) Uani 0.547(3) 1 d PDU D 1
F30A F 0.5526(4) 0.4384(2) 0.7936(3) 0.0419(13) Uani 0.547(3) 1 d PDU D 1
F31A F 0.7894(5) 0.4254(2) 0.8064(3) 0.0434(13) Uani 0.547(3) 1 d PDU D 1
F32A F 0.7889(6) 0.5201(4) 0.8334(9) 0.0369(12) Uani 0.547(3) 1 d PDU D 1
F33A F 0.8071(7) 0.4537(4) 0.9709(8) 0.051(2) Uani 0.547(3) 1 d PDU D 1
F34A F 0.6647(5) 0.4007(2) 0.9327(3) 0.0462(14) Uani 0.547(3) 1 d PDU D 1
F35A F 0.5354(5) 0.4987(4) 0.9427(4) 0.055(2) Uani 0.547(3) 1 d PDU D 1
F36A F 0.6781(6) 0.5505(2) 0.9790(4) 0.0574(17) Uani 0.547(3) 1 d PDU D 1
C49A C 0.5618(6) 0.4880(4) 0.6092(4) 0.0287(16) Uani 0.547(3) 1 d PDU D 1
C50A C 0.6518(6) 0.4678(3) 0.6757(4) 0.0272(14) Uani 0.547(3) 1 d PDU D 1
C51A C 0.6285(5) 0.4772(3) 0.7723(4) 0.0240(12) Uani 0.547(3) 1 d PDU D 1
C52A C 0.7284(5) 0.4703(3) 0.8354(4) 0.0260(15) Uani 0.547(3) 1 d PDU D 1
C53A C 0.7072(5) 0.4550(3) 0.9307(4) 0.0279(14) Uani 0.547(3) 1 d PDU D 1
C54A C 0.6349(5) 0.4956(3) 0.9813(4) 0.0284(15) Uani 0.547(3) 1 d PDU D 1
I6B I 0.66402(15) 0.45203(6) 1.11955(5) 0.0317(3) Uani 0.453(3) 1 d PDU D 2
F25B F 0.5541(15) 0.5581(4) 0.5942(9) 0.0378(19) Uani 0.453(3) 1 d PDU D 2
F26B F 0.4359(5) 0.4885(4) 0.6119(5) 0.042(2) Uani 0.453(3) 1 d PDU D 2
F27B F 0.6025(7) 0.4132(3) 0.6648(5) 0.0412(17) Uani 0.453(3) 1 d PDU D 2
F28B F 0.7173(9) 0.4852(7) 0.6561(15) 0.0374(15) Uani 0.453(3) 1 d PDU D 2
F29B F 0.5753(7) 0.5505(3) 0.7630(6) 0.0270(16) Uani 0.453(3) 1 d PDU D 2
F30B F 0.4936(4) 0.4661(3) 0.7807(3) 0.0325(12) Uani 0.453(3) 1 d PDU D 2
F31B F 0.7116(7) 0.4190(3) 0.8122(4) 0.0474(17) Uani 0.453(3) 1 d PDU D 2
F32B F 0.7589(7) 0.5117(5) 0.8271(11) 0.0369(12) Uani 0.453(3) 1 d PDU D 2
F33B F 0.5739(6) 0.5222(3) 0.9360(5) 0.0357(16) Uani 0.453(3) 1 d PDU D 2
F34B F 0.5707(5) 0.4264(2) 0.9312(4) 0.0414(15) Uani 0.453(3) 1 d PDU D 2
F35B F 0.7960(9) 0.4291(5) 0.9735(8) 0.063(4) Uani 0.453(3) 1 d PDU D 2
F36B F 0.7774(7) 0.5242(3) 0.9977(4) 0.070(3) Uani 0.453(3) 1 d PDU D 2
C49B C 0.5407(7) 0.4993(4) 0.5971(5) 0.0287(16) Uani 0.453(3) 1 d PDU D 2
C50B C 0.6127(7) 0.4719(4) 0.6687(5) 0.0272(14) Uani 0.453(3) 1 d PDU D 2
C51B C 0.5880(6) 0.4919(4) 0.7614(4) 0.0240(12) Uani 0.453(3) 1 d PDU D 2
C52B C 0.6753(6) 0.4734(3) 0.8303(4) 0.0269(17) Uani 0.453(3) 1 d PDU D 2
C53B C 0.6366(5) 0.4741(3) 0.9240(4) 0.0241(16) Uani 0.453(3) 1 d PDU D 2
C54B C 0.7263(6) 0.4716(4) 0.9953(4) 0.040(2) Uani 0.453(3) 1 d PDU D 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
Na1 O3 2.422(3) . ?
Na1 O6 2.442(4) . ?
Na1 O1 2.453(4) . ?
Na1 O5 2.461(4) . ?
Na1 O2 2.549(4) . ?
Na1 O4 2.677(4) . ?
Na1 N2 2.764(4) . ?
Na1 N1 2.778(5) . ?
O1 C2 1.417(6) . ?
O1 C3 1.428(6) . ?
O2 C4 1.423(6) . ?
O2 C5 1.438(6) . ?
O3 C8 1.415(7) . ?
O3 C9 1.426(6) . ?
O4 C11 1.408(6) . ?
O4 C10 1.426(6) . ?
O5 C15 1.403(6) . ?
O5 C14 1.419(6) . ?
O6 C16 1.439(6) . ?
O6 C17 1.442(6) . ?
N1 C18 1.462(7) . ?
N1 C6 1.466(7) . ?
N1 C7 1.501(6) . ?
N2 C12 1.470(6) . ?
N2 C13 1.480(6) . ?
N2 C1 1.482(6) . ?
C1 C2 1.521(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.491(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.549(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.493(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.498(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.480(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Na2 O11 2.455(4) . ?
Na2 O8 2.461(4) . ?
Na2 O10 2.497(4) . ?
Na2 O7 2.523(4) . ?
Na2 O12 2.561(4) . ?
Na2 O9 2.620(4) . ?
Na2 N4 2.746(4) . ?
Na2 N3 2.821(4) . ?
O7 C21 1.381(7) . ?
O7 C20B 1.432(7) . ?
O7 C20A 1.449(7) . ?
O8 C22 1.411(7) . ?
O8 C23 1.413(7) . ?
O9 C27 1.430(7) . ?
O9 C26 1.434(6) . ?
O10 C28 1.410(6) . ?
O10 C29A 1.435(7) . ?
O10 C29B 1.451(8) . ?
O11 C33 1.424(8) . ?
O11 C32A 1.459(6) . ?
O11 C32B 1.462(8) . ?
O12 C35 1.414(7) . ?
O12 C34 1.426(6) . ?
N3 C25 1.458(7) . ?
N3 C36 1.460(6) . ?
N3 C24 1.475(6) . ?
N4 C30B 1.459(8) . ?
N4 C19A 1.461(6) . ?
N4 C31B 1.465(8) . ?
N4 C31A 1.469(6) . ?
N4 C19B 1.478(7) . ?
N4 C30A 1.508(6) . ?
C21 C22 1.477(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.546(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.492(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C33 C34 1.488(9) . ?
C33 C32B 2.034(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C19A C20A 1.457(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C29A C30A 1.453(7) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.459(7) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C19B C20B 1.3518 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C29B C30B 1.446(8) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.442(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
I1 C42 2.154(5) . ?
I2 C37 2.153(5) . ?
F1 C37 1.337(5) . ?
F2 C37 1.325(5) . ?
F3 C38 1.340(5) . ?
F4 C38 1.338(5) . ?
F5 C39 1.333(5) . ?
F6 C39 1.335(5) . ?
F7 C40 1.337(5) . ?
F8 C40 1.329(5) . ?
F9 C41 1.344(5) . ?
F10 C41 1.346(5) . ?
F11 C42 1.353(6) . ?
F12 C42 1.349(6) . ?
C37 C38 1.567(6) . ?
C38 C39 1.547(6) . ?
C39 C40 1.561(5) . ?
C40 C41 1.557(6) . ?
C41 C42 1.546(6) . ?
I3A C43A 2.170(5) . ?
F13A C43A 1.349(5) . ?
F14A C43A 1.327(5) . ?
F15A C44A 1.340(4) . ?
F16A C44A 1.370(4) . ?
C43A C44A 1.529(5) . ?
C44A C45 1.553(5) . ?
I3B C43B 2.173(10) . ?
F13B C43B 1.346(7) . ?
F14B C43B 1.341(7) . ?
F15B C44B 1.348(8) . ?
F16B C44B 1.350(8) . ?
C43B C44B 1.564(8) . ?
C44B C45 1.561(7) . ?
I4 C48 2.154(4) . ?
F17 C45 1.340(4) . ?
F18 C45 1.354(4) . ?
F19 C46 1.354(5) . ?
F20 C46 1.330(5) . ?
F21 C47 1.342(5) . ?
F22 C47 1.358(5) . ?
F23 C48 1.368(5) . ?
F24 C48 1.333(5) . ?
C45 C46 1.542(6) . ?
C46 C47 1.565(6) . ?
C47 C48 1.538(6) . ?
I5 C49B 2.149(6) . ?
I5 C49A 2.172(6) . ?
I6A C54A 2.153(5) . ?
F25A C49A 1.352(7) . ?
F26A C49A 1.353(7) . ?
F27A C50A 1.341(7) . ?
F28A C50A 1.350(7) . ?
F29A C51A 1.349(7) . ?
F30A C51A 1.336(6) . ?
F31A C52A 1.355(7) . ?
F32A C52A 1.352(7) . ?
F33A C53A 1.352(8) . ?
F34A C53A 1.337(7) . ?
F35A C54A 1.340(7) . ?
F36A C54A 1.354(7) . ?
C49A C50A 1.547(7) . ?
C50A C51A 1.557(7) . ?
C51A C52A 1.543(7) . ?
C52A C53A 1.556(7) . ?
C53A C54A 1.524(7) . ?
I6B C54B 2.157(6) . ?
F25B C49B 1.343(8) . ?
F26B C49B 1.345(8) . ?
F27B C50B 1.337(8) . ?
F28B C50B 1.346(8) . ?
F29B C51B 1.337(7) . ?
F30B C51B 1.348(7) . ?
F31B C52B 1.343(7) . ?
F32B C52B 1.348(8) . ?
F33B C53B 1.353(7) . ?
F34B C53B 1.360(7) . ?
F35B C54B 1.344(8) . ?
F36B C54B 1.347(8) . ?
C49B C50B 1.521(8) . ?
C50B C51B 1.555(8) . ?
C51B C52B 1.539(7) . ?
C52B C53B 1.554(7) . ?
C53B C54B 1.527(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Na1 O6 105.47(12) . . ?
O3 Na1 O1 82.45(12) . . ?
O6 Na1 O1 169.44(14) . . ?
O3 Na1 O5 169.16(15) . . ?
O6 Na1 O5 68.27(12) . . ?
O1 Na1 O5 104.95(12) . . ?
O3 Na1 O2 108.48(13) . . ?
O6 Na1 O2 103.72(14) . . ?
O1 Na1 O2 66.67(13) . . ?
O5 Na1 O2 81.96(13) . . ?
O3 Na1 O4 65.46(12) . . ?
O6 Na1 O4 82.17(12) . . ?
O1 Na1 O4 107.76(12) . . ?
O5 Na1 O4 104.32(13) . . ?
O2 Na1 O4 172.77(13) . . ?
O3 Na1 N2 108.67(13) . . ?
O6 Na1 N2 114.54(13) . . ?
O1 Na1 N2 68.20(12) . . ?
O5 Na1 N2 67.93(12) . . ?
O2 Na1 N2 115.37(12) . . ?
O4 Na1 N2 64.82(11) . . ?
O3 Na1 N1 68.33(13) . . ?
O6 Na1 N1 66.79(13) . . ?
O1 Na1 N1 111.03(14) . . ?
O5 Na1 N1 114.98(13) . . ?
O2 Na1 N1 66.34(13) . . ?
O4 Na1 N1 113.15(12) . . ?
N2 Na1 N1 177.00(13) . . ?
C2 O1 C3 114.8(4) . . ?
C2 O1 Na1 113.9(3) . . ?
C3 O1 Na1 113.9(3) . . ?
C4 O2 C5 113.7(4) . . ?
C4 O2 Na1 113.4(3) . . ?
C5 O2 Na1 115.5(3) . . ?
C8 O3 C9 113.6(4) . . ?
C8 O3 Na1 113.2(3) . . ?
C9 O3 Na1 118.4(3) . . ?
C11 O4 C10 113.3(4) . . ?
C11 O4 Na1 113.8(3) . . ?
C10 O4 Na1 109.0(3) . . ?
C15 O5 C14 113.8(4) . . ?
C15 O5 Na1 112.9(3) . . ?
C14 O5 Na1 115.1(3) . . ?
C16 O6 C17 113.9(4) . . ?
C16 O6 Na1 112.5(3) . . ?
C17 O6 Na1 116.3(3) . . ?
C18 N1 C6 112.1(5) . . ?
C18 N1 C7 112.0(4) . . ?
C6 N1 C7 109.9(4) . . ?
C18 N1 Na1 107.6(3) . . ?
C6 N1 Na1 109.4(3) . . ?
C7 N1 Na1 105.5(3) . . ?
C12 N2 C13 110.4(4) . . ?
C12 N2 C1 111.7(4) . . ?
C13 N2 C1 110.5(3) . . ?
C12 N2 Na1 111.5(3) . . ?
C13 N2 Na1 106.5(3) . . ?
C1 N2 Na1 106.1(3) . . ?
N2 C1 C2 110.3(4) . . ?
N2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C1 112.3(4) . . ?
O1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 C4 108.9(4) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 107.4(4) . . ?
O2 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
O2 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O2 C5 C6 111.1(4) . . ?
O2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
O2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C5 110.5(4) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 N1 110.0(4) . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O3 C8 C7 113.6(4) . . ?
O3 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
O3 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 C10 107.5(4) . . ?
O3 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 C9 108.1(4) . . ?
O4 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O4 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O4 C11 C12 113.3(4) . . ?
O4 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
O4 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C11 111.7(4) . . ?
N2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C14 111.7(4) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
O5 C14 C13 113.1(4) . . ?
O5 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
O5 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O5 C15 C16 107.6(4) . . ?
O5 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O5 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O6 C16 C15 106.4(4) . . ?
O6 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
O6 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.6 . . ?
O6 C17 C18 112.3(4) . . ?
O6 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
O6 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N1 C18 C17 112.2(5) . . ?
N1 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O11 Na2 O8 164.29(17) . . ?
O11 Na2 O10 105.09(16) . . ?
O8 Na2 O10 88.27(14) . . ?
O11 Na2 O7 101.54(17) . . ?
O8 Na2 O7 66.00(14) . . ?
O10 Na2 O7 106.94(14) . . ?
O11 Na2 O12 67.57(14) . . ?
O8 Na2 O12 100.31(13) . . ?
O10 Na2 O12 169.01(15) . . ?
O7 Na2 O12 83.00(14) . . ?
O11 Na2 O9 85.97(16) . . ?
O8 Na2 O9 107.52(13) . . ?
O10 Na2 O9 64.99(13) . . ?
O7 Na2 O9 170.45(15) . . ?
O12 Na2 O9 105.51(13) . . ?
O11 Na2 N4 65.99(12) . . ?
O8 Na2 N4 113.89(13) . . ?
O10 Na2 N4 65.93(12) . . ?
O7 Na2 N4 65.97(12) . . ?
O12 Na2 N4 115.73(13) . . ?
O9 Na2 N4 112.75(12) . . ?
O11 Na2 N3 113.66(14) . . ?
O8 Na2 N3 67.04(13) . . ?
O10 Na2 N3 112.53(13) . . ?
O7 Na2 N3 115.96(13) . . ?
O12 Na2 N3 65.51(13) . . ?
O9 Na2 N3 65.24(11) . . ?
N4 Na2 N3 177.98(13) . . ?
C21 O7 C20B 106.1(7) . . ?
C21 O7 C20A 119.7(6) . . ?
C20B O7 C20A 15.3(10) . . ?
C21 O7 Na2 116.4(4) . . ?
C20B O7 Na2 119.7(4) . . ?
C20A O7 Na2 113.9(4) . . ?
C22 O8 C23 116.1(4) . . ?
C22 O8 Na2 112.1(3) . . ?
C23 O8 Na2 114.5(3) . . ?
C27 O9 C26 113.6(4) . . ?
C27 O9 Na2 108.5(3) . . ?
C26 O9 Na2 114.8(3) . . ?
C28 O10 C29A 116.9(5) . . ?
C28 O10 C29B 101.2(7) . . ?
C29A O10 C29B 20.4(10) . . ?
C28 O10 Na2 117.9(3) . . ?
C29A O10 Na2 115.4(4) . . ?
C29B O10 Na2 118.2(5) . . ?
C33 O11 C32A 120.4(5) . . ?
C33 O11 C32B 89.6(7) . . ?
C32A O11 C32B 35.2(7) . . ?
C33 O11 Na2 112.8(3) . . ?
C32A O11 Na2 114.4(4) . . ?
C32B O11 Na2 119.3(5) . . ?
C35 O12 C34 114.7(5) . . ?
C35 O12 Na2 116.6(3) . . ?
C34 O12 Na2 110.6(3) . . ?
C25 N3 C36 111.0(4) . . ?
C25 N3 C24 109.9(4) . . ?
C36 N3 C24 111.3(4) . . ?
C25 N3 Na2 110.0(3) . . ?
C36 N3 Na2 108.0(3) . . ?
C24 N3 Na2 106.5(3) . . ?
C30B N4 C19A 79.2(7) . . ?
C30B N4 C31B 124.6(9) . . ?
C19A N4 C31B 131.8(10) . . ?
C30B N4 C31A 139.5(8) . . ?
C19A N4 C31A 113.8(6) . . ?
C31B N4 C31A 20.8(8) . . ?
C30B N4 C19B 108.8(9) . . ?
C19A N4 C19B 29.9(7) . . ?
C31B N4 C19B 108.2(10) . . ?
C31A N4 C19B 87.9(7) . . ?
C30B N4 C30A 36.9(6) . . ?
C19A N4 C30A 111.6(5) . . ?
C31B N4 C30A 89.0(7) . . ?
C31A N4 C30A 107.3(5) . . ?
C19B N4 C30A 137.1(7) . . ?
C30B N4 Na2 102.4(6) . . ?
C19A N4 Na2 108.4(4) . . ?
C31B N4 Na2 105.8(6) . . ?
C31A N4 Na2 108.4(3) . . ?
C19B N4 Na2 105.3(4) . . ?
C30A N4 Na2 107.2(3) . . ?
O7 C21 C22 108.3(5) . . ?
O7 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O7 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O8 C22 C21 110.4(5) . . ?
O8 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O8 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O8 C23 C24 113.1(4) . . ?
O8 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
O8 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N3 C24 C23 110.8(4) . . ?
N3 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N3 C25 C26 111.0(4) . . ?
N3 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O9 C26 C25 111.8(4) . . ?
O9 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
O9 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
O9 C27 C28 107.7(4) . . ?
O9 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O9 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O10 C28 C27 106.7(4) . . ?
O10 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O10 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O11 C33 C34 108.6(5) . . ?
O11 C33 C32B 45.9(4) . . ?
C34 C33 C32B 153.7(5) . . ?
O11 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32B C33 H33A 88.8 . . ?
O11 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C32B C33 H33B 79.6 . . ?
H33A C33 H33B 108.4 . . ?
O12 C34 C33 108.1(5) . . ?
O12 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O12 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O12 C35 C36 113.0(4) . . ?
O12 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
O12 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N3 C36 C35 112.2(5) . . ?
N3 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N3 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C20A C19A N4 110.4(7) . . ?
C20A C19A H19A 109.6 . . ?
N4 C19A H19A 109.6 . . ?
C20A C19A H19B 109.6 . . ?
N4 C19A H19B 109.6 . . ?
H19A C19A H19B 108.1 . . ?
O7 C20A C19A 110.9(7) . . ?
O7 C20A H20A 109.5 . . ?
C19A C20A H20A 109.5 . . ?
O7 C20A H20B 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 108.0 . . ?
O10 C29A C30A 108.8(6) . . ?
O10 C29A H29A 109.9 . . ?
C30A C29A H29A 109.9 . . ?
O10 C29A H29B 109.9 . . ?
C30A C29A H29B 109.9 . . ?
H29A C29A H29B 108.3 . . ?
C29A C30A N4 110.9(6) . . ?
C29A C30A H30A 109.5 . . ?
N4 C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
N4 C30A H30B 109.5 . . ?
H30A C30A H30B 108.1 . . ?
C32A C31A N4 111.9(6) . . ?
C32A C31A H31A 109.2 . . ?
N4 C31A H31A 109.2 . . ?
C32A C31A H31B 109.2 . . ?
N4 C31A H31B 109.2 . . ?
H31A C31A H31B 107.9 . . ?
O11 C32A C31A 108.7(5) . . ?
O11 C32A H32A 109.9 . . ?
C31A C32A H32A 109.9 . . ?
O11 C32A H32B 109.9 . . ?
C31A C32A H32B 109.9 . . ?
H32A C32A H32B 108.3 . . ?
C20B C19B N4 121.1(4) . . ?
C20B C19B H19C 107.1 . . ?
N4 C19B H19C 107.1 . . ?
C20B C19B H19D 107.1 . . ?
N4 C19B H19D 107.1 . . ?
H19C C19B H19D 106.8 . . ?
C19B C20B O7 116.1(5) . . ?
C19B C20B H20C 108.3 . . ?
O7 C20B H20C 108.3 . . ?
C19B C20B H20D 108.3 . . ?
O7 C20B H20D 108.3 . . ?
H20C C20B H20D 107.4 . . ?
C30B C29B O10 110.8(9) . . ?
C30B C29B H29C 109.5 . . ?
O10 C29B H29C 109.5 . . ?
C30B C29B H29D 109.5 . . ?
O10 C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
C29B C30B N4 111.4(10) . . ?
C29B C30B H30C 109.3 . . ?
N4 C30B H30C 109.3 . . ?
C29B C30B H30D 109.3 . . ?
N4 C30B H30D 109.3 . . ?
H30C C30B H30D 108.0 . . ?
C32B C31B N4 113.0(9) . . ?
C32B C31B H31C 109.0 . . ?
N4 C31B H31C 109.0 . . ?
C32B C31B H31D 109.0 . . ?
N4 C31B H31D 109.0 . . ?
H31C C31B H31D 107.8 . . ?
C31B C32B O11 109.0(9) . . ?
C31B C32B C33 147.6(8) . . ?
O11 C32B C33 44.4(4) . . ?
C31B C32B H32C 109.9 . . ?
O11 C32B H32C 109.9 . . ?
C33 C32B H32C 98.6 . . ?
C31B C32B H32D 109.9 . . ?
O11 C32B H32D 109.9 . . ?
C33 C32B H32D 73.7 . . ?
H32C C32B H32D 108.3 . . ?
F2 C37 F1 107.9(4) . . ?
F2 C37 C38 108.8(4) . . ?
F1 C37 C38 107.4(4) . . ?
F2 C37 I2 110.8(3) . . ?
F1 C37 I2 109.8(3) . . ?
C38 C37 I2 112.0(3) . . ?
F4 C38 F3 108.4(3) . . ?
F4 C38 C39 108.3(3) . . ?
F3 C38 C39 109.3(3) . . ?
F4 C38 C37 107.8(3) . . ?
F3 C38 C37 107.6(3) . . ?
C39 C38 C37 115.2(3) . . ?
F5 C39 F6 109.4(4) . . ?
F5 C39 C38 108.6(3) . . ?
F6 C39 C38 107.8(4) . . ?
F5 C39 C40 108.4(4) . . ?
F6 C39 C40 107.8(3) . . ?
C38 C39 C40 114.7(3) . . ?
F8 C40 F7 109.5(4) . . ?
F8 C40 C41 108.6(3) . . ?
F7 C40 C41 107.4(4) . . ?
F8 C40 C39 108.4(3) . . ?
F7 C40 C39 108.6(3) . . ?
C41 C40 C39 114.3(3) . . ?
F9 C41 F10 108.0(3) . . ?
F9 C41 C42 107.8(3) . . ?
F10 C41 C42 107.7(3) . . ?
F9 C41 C40 109.3(3) . . ?
F10 C41 C40 108.4(3) . . ?
C42 C41 C40 115.5(3) . . ?
F12 C42 F11 107.2(4) . . ?
F12 C42 C41 109.0(4) . . ?
F11 C42 C41 108.5(4) . . ?
F12 C42 I1 110.2(3) . . ?
F11 C42 I1 109.6(3) . . ?
C41 C42 I1 112.2(3) . . ?
F14A C43A F13A 107.8(4) . . ?
F14A C43A C44A 109.6(4) . . ?
F13A C43A C44A 107.7(4) . . ?
F14A C43A I3A 109.4(3) . . ?
F13A C43A I3A 110.0(3) . . ?
C44A C43A I3A 112.1(3) . . ?
F15A C44A F16A 107.3(4) . . ?
F15A C44A C43A 108.7(3) . . ?
F16A C44A C43A 106.9(3) . . ?
F15A C44A C45 108.3(3) . . ?
F16A C44A C45 106.8(3) . . ?
C43A C44A C45 118.3(4) . . ?
F14B C43B F13B 110.8(11) . . ?
F14B C43B C44B 106.1(7) . . ?
F13B C43B C44B 106.3(7) . . ?
F14B C43B I3B 114.5(9) . . ?
F13B C43B I3B 110.0(8) . . ?
C44B C43B I3B 108.8(6) . . ?
F15B C44B F16B 110.5(12) . . ?
F15B C44B C45 106.2(15) . . ?
F16B C44B C45 104.5(17) . . ?
F15B C44B C43B 105.9(7) . . ?
F16B C44B C43B 105.3(7) . . ?
C45 C44B C43B 124.2(7) . . ?
F17 C45 F18 107.9(3) . . ?
F17 C45 C46 108.0(3) . . ?
F18 C45 C46 108.6(3) . . ?
F17 C45 C44A 108.1(3) . . ?
F18 C45 C44A 105.4(3) . . ?
C46 C45 C44A 118.4(3) . . ?
F17 C45 C44B 106.7(5) . . ?
F18 C45 C44B 106.1(5) . . ?
C46 C45 C44B 119.2(7) . . ?
C44A C45 C44B 1.5(5) . . ?
F20 C46 F19 110.2(3) . . ?
F20 C46 C45 109.0(3) . . ?
F19 C46 C45 107.3(3) . . ?
F20 C46 C47 107.9(3) . . ?
F19 C46 C47 106.8(3) . . ?
C45 C46 C47 115.5(3) . . ?
F21 C47 F22 107.7(3) . . ?
F21 C47 C48 108.7(3) . . ?
F22 C47 C48 109.5(3) . . ?
F21 C47 C46 108.6(3) . . ?
F22 C47 C46 106.7(3) . . ?
C48 C47 C46 115.4(3) . . ?
F24 C48 F23 108.0(3) . . ?
F24 C48 C47 108.6(4) . . ?
F23 C48 C47 107.3(3) . . ?
F24 C48 I4 110.8(3) . . ?
F23 C48 I4 108.8(3) . . ?
C47 C48 I4 113.2(3) . . ?
C49B I5 C49A 10.7(3) . . ?
F25A C49A F26A 106.0(7) . . ?
F25A C49A C50A 107.2(8) . . ?
F26A C49A C50A 108.7(6) . . ?
F25A C49A I5 108.8(6) . . ?
F26A C49A I5 109.9(5) . . ?
C50A C49A I5 115.8(4) . . ?
F27A C50A F28A 108.9(8) . . ?
F27A C50A C49A 107.1(6) . . ?
F28A C50A C49A 108.2(9) . . ?
F27A C50A C51A 106.7(6) . . ?
F28A C50A C51A 109.5(9) . . ?
C49A C50A C51A 116.3(5) . . ?
F30A C51A F29A 108.6(6) . . ?
F30A C51A C52A 108.7(5) . . ?
F29A C51A C52A 107.9(5) . . ?
F30A C51A C50A 108.2(5) . . ?
F29A C51A C50A 108.3(5) . . ?
C52A C51A C50A 114.9(5) . . ?
F32A C52A F31A 107.6(7) . . ?
F32A C52A C51A 108.9(6) . . ?
F31A C52A C51A 107.6(5) . . ?
F32A C52A C53A 109.0(8) . . ?
F31A C52A C53A 105.7(5) . . ?
C51A C52A C53A 117.6(5) . . ?
F34A C53A F33A 108.6(6) . . ?
F34A C53A C54A 107.7(5) . . ?
F33A C53A C54A 108.4(6) . . ?
F34A C53A C52A 108.1(5) . . ?
F33A C53A C52A 104.7(7) . . ?
C54A C53A C52A 119.1(5) . . ?
F35A C54A F36A 107.0(6) . . ?
F35A C54A C53A 110.2(6) . . ?
F36A C54A C53A 107.5(5) . . ?
F35A C54A I6A 109.3(4) . . ?
F36A C54A I6A 110.9(4) . . ?
C53A C54A I6A 111.8(4) . . ?
F25B C49B F26B 107.9(9) . . ?
F25B C49B C50B 111.2(10) . . ?
F26B C49B C50B 109.3(7) . . ?
F25B C49B I5 111.2(7) . . ?
F26B C49B I5 109.1(6) . . ?
C50B C49B I5 108.0(5) . . ?
F27B C50B F28B 107.8(9) . . ?
F27B C50B C49B 108.9(7) . . ?
F28B C50B C49B 109.3(11) . . ?
F27B C50B C51B 108.0(7) . . ?
F28B C50B C51B 107.5(11) . . ?
C49B C50B C51B 115.1(6) . . ?
F29B C51B F30B 108.8(7) . . ?
F29B C51B C52B 109.6(6) . . ?
F30B C51B C52B 107.9(6) . . ?
F29B C51B C50B 109.6(7) . . ?
F30B C51B C50B 106.9(6) . . ?
C52B C51B C50B 113.8(6) . . ?
F31B C52B F32B 108.6(8) . . ?
F31B C52B C51B 109.4(6) . . ?
F32B C52B C51B 107.9(8) . . ?
F31B C52B C53B 109.1(6) . . ?
F32B C52B C53B 107.3(9) . . ?
C51B C52B C53B 114.4(6) . . ?
F33B C53B F34B 106.3(6) . . ?
F33B C53B C54B 109.1(6) . . ?
F34B C53B C54B 108.9(6) . . ?
F33B C53B C52B 110.0(6) . . ?
F34B C53B C52B 106.3(6) . . ?
C54B C53B C52B 115.9(5) . . ?
F35B C54B F36B 109.6(8) . . ?
F35B C54B C53B 107.0(8) . . ?
F36B C54B C53B 107.9(6) . . ?
F35B C54B I6B 109.8(7) . . ?
F36B C54B I6B 110.0(5) . . ?
C53B C54B I6B 112.4(5) . . ?


_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_vkb56
_database_code_depnum_ccdc_archive 'CCDC 1505912'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 N2 Na O6 1+),3(C2 F4 I2), 2(Br 1-)'
_chemical_formula_sum            'C42 H72 Br2 F12 I6 N4 Na2 O12'
_chemical_formula_weight         2020.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   11.5113(14)
_cell_length_b                   11.5113(14)
_cell_length_c                   84.749(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9726(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      39.54
_exptl_crystal_description       'Irregular Table'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_max          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5796
_exptl_absorpt_coefficient_mu    4.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.2317
_exptl_absorpt_correction_T_max  0.3824

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            72173
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -152
_diffrn_reflns_limit_l_max       149
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         40.11
_reflns_number_total             6612
_reflns_number_gt                5687
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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.  
The disordered diiodotetrafluoroetane was refined with restraints both on
geometric parameters and ADPs (see _iucr_refine_instructions_details in
the present file). In spite of this treatment, SHELXL suggested to split
again the fluorine atoms. We did not accept this suggestion because the
correlations between parameters (especially ADPDs) of fluorine atoms were
quite high, the geometry of the molecule is quite good and we do not expect
a real improvement of the molecular geometry of the disordered molecule.
Very probably, this is the reason why the second term of the weighting
scheme was so high (before the splitting of the disordered molecule this
term was 85)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+26.7250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6612
_refine_ls_number_parameters     142
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.0000 1.0000 0.028459(3) 0.01789(4) Uani 1 3 d S . .
Na1 Na 0.6667 0.3333 0.012110(13) 0.01896(18) Uani 1 3 d S . .
O1 O 0.75333(11) 0.55657(10) -0.000125(12) 0.01734(17) Uani 1 1 d . . .
O2 O 0.62207(11) 0.50462(11) 0.028936(13) 0.01969(18) Uani 1 1 d . . .
N1 N 0.6667 0.3333 -0.02034(2) 0.0157(3) Uani 1 3 d S . .
N2 N 0.6667 0.3333 0.05078(3) 0.0194(3) Uani 1 3 d S . .
C1 C 0.75407(14) 0.47150(14) -0.025769(15) 0.0178(2) Uani 1 1 d . . .
H1A H 0.7358 0.4779 -0.0371 0.021 Uiso 1 1 calc R . .
H1B H 0.8488 0.4941 -0.0248 0.021 Uiso 1 1 calc R . .
C2 C 0.73374(15) 0.57208(14) -0.016430(17) 0.0188(2) Uani 1 1 d . . .
H2A H 0.7986 0.6644 -0.0199 0.023 Uiso 1 1 calc R . .
H2B H 0.6419 0.5564 -0.0182 0.023 Uiso 1 1 calc R . .
C3 C 0.75235(15) 0.66055(14) 0.008979(17) 0.0195(2) Uani 1 1 d . . .
H3A H 0.6734 0.6689 0.0061 0.023 Uiso 1 1 calc R . .
H3B H 0.8344 0.7474 0.0068 0.023 Uiso 1 1 calc R . .
C4 C 0.74668(15) 0.62532(14) 0.026139(17) 0.0202(2) Uani 1 1 d . . .
H4A H 0.8227 0.6116 0.0288 0.024 Uiso 1 1 calc R . .
H4B H 0.7527 0.6989 0.0328 0.024 Uiso 1 1 calc R . .
C5 C 0.58115(16) 0.48773(16) 0.045042(17) 0.0212(2) Uani 1 1 d . . .
H5A H 0.4867 0.4144 0.0458 0.025 Uiso 1 1 calc R . .
H5B H 0.5851 0.5711 0.0488 0.025 Uiso 1 1 calc R . .
C6 C 0.66676(16) 0.45543(16) 0.055794(17) 0.0213(2) Uani 1 1 d . . .
H6A H 0.7600 0.5317 0.0558 0.026 Uiso 1 1 calc R . .
H6B H 0.6322 0.4435 0.0667 0.026 Uiso 1 1 calc R . .
I1 I 0.059684(10) 0.836582(10) 0.056201(1) 0.02078(3) Uani 1 1 d D . .
F1 F 0.2680(3) 0.8461(6) 0.07607(6) 0.081(2) Uani 0.50 1 d PDU A 1
F2 F 0.1078(7) 0.6459(5) 0.07291(5) 0.080(2) Uani 0.50 1 d PDU A 1
C7 C 0.1364(5) 0.7701(5) 0.07534(5) 0.0273(7) Uani 0.50 1 d PDU A 1
F3 F 0.0965(7) 0.8964(5) 0.09334(5) 0.0716(18) Uani 0.50 1 d PDU B 2
F4 F -0.0536(3) 0.6925(6) 0.09068(6) 0.0793(19) Uani 0.50 1 d PDU B 2
C8 C 0.0779(5) 0.7745(5) 0.09122(5) 0.0273(7) Uani 0.50 1 d PDU B 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
Na1 O1 2.4719(11) . ?
Na1 O1 2.4719(11) 2_655 ?
Na1 O1 2.4720(11) 3_665 ?
Na1 O2 2.6826(13) 2_655 ?
Na1 O2 2.6827(13) 3_665 ?
Na1 O2 2.6828(13) . ?
Na1 N1 2.750(2) . ?
O1 C2 1.4257(17) . ?
O1 C3 1.4289(17) . ?
O2 C5 1.4252(18) . ?
O2 C4 1.4322(18) . ?
N1 C1 1.4674(15) 2_655 ?
N1 C1 1.4674(15) . ?
N1 C1 1.4674(15) 3_665 ?
N2 C6 1.4677(17) . ?
N2 C6 1.4678(17) 2_655 ?
N2 C6 1.4678(17) 3_665 ?
C1 C2 1.514(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.502(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
I1 C7 2.161(4) . ?
I1 C8 2.162(4) 16_454 ?
F1 C7 1.319(5) . ?
F2 C7 1.313(5) . ?
C7 C7 1.506(8) 16_454 ?
F3 C8 1.322(5) . ?
F4 C8 1.325(5) . ?
C8 C8 1.464(8) 16_454 ?
C8 I1 2.162(4) 16_454 ?

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 Na1 O1 103.65(4) . 2_655 ?
O1 Na1 O1 103.65(4) . 3_665 ?
O1 Na1 O1 103.65(4) 2_655 3_665 ?
O1 Na1 O2 156.01(4) . 2_655 ?
O1 Na1 O2 65.48(3) 2_655 2_655 ?
O1 Na1 O2 99.80(3) 3_665 2_655 ?
O1 Na1 O2 99.80(3) . 3_665 ?
O1 Na1 O2 156.01(4) 2_655 3_665 ?
O1 Na1 O2 65.48(3) 3_665 3_665 ?
O2 Na1 O2 94.37(4) 2_655 3_665 ?
O1 Na1 O2 65.48(3) . . ?
O1 Na1 O2 99.81(3) 2_655 . ?
O1 Na1 O2 156.01(4) 3_665 . ?
O2 Na1 O2 94.37(4) 2_655 . ?
O2 Na1 O2 94.37(4) 3_665 . ?
O1 Na1 N1 65.20(3) . . ?
O1 Na1 N1 65.20(3) 2_655 . ?
O1 Na1 N1 65.20(3) 3_665 . ?
O2 Na1 N1 122.11(3) 2_655 . ?
O2 Na1 N1 122.11(3) 3_665 . ?
O2 Na1 N1 122.11(3) . . ?
C2 O1 C3 110.52(10) . . ?
C2 O1 Na1 122.00(8) . . ?
C3 O1 Na1 118.44(8) . . ?
C5 O2 C4 113.16(11) . . ?
C5 O2 Na1 125.48(9) . . ?
C4 O2 Na1 99.10(8) . . ?
C1 N1 C1 110.65(9) 2_655 . ?
C1 N1 C1 110.65(9) 2_655 3_665 ?
C1 N1 C1 110.65(9) . 3_665 ?
C1 N1 Na1 108.27(9) 2_655 . ?
C1 N1 Na1 108.27(9) . . ?
C1 N1 Na1 108.27(9) 3_665 . ?
C6 N2 C6 111.98(9) . 2_655 ?
C6 N2 C6 111.98(9) . 3_665 ?
C6 N2 C6 111.98(9) 2_655 3_665 ?
N1 C1 C2 112.37(11) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C1 108.44(11) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.30(11) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 108.02(12) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 113.42(12) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 111.77(13) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C7 I1 C8 8.3(2) . 16_454 ?
F2 C7 F1 108.0(4) . . ?
F2 C7 C7 117.2(3) . 16_454 ?
F1 C7 C7 98.1(3) . 16_454 ?
F2 C7 I1 110.1(3) . . ?
F1 C7 I1 109.8(3) . . ?
C7 C7 I1 112.7(3) 16_454 . ?
F3 C8 F4 106.3(4) . . ?
F3 C8 C8 116.2(4) . 16_454 ?
F4 C8 C8 96.9(3) . 16_454 ?
F3 C8 I1 109.3(3) . 16_454 ?
F4 C8 I1 112.0(3) . 16_454 ?
C8 C8 I1 115.2(3) 16_454 16_454 ?

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
O1 Na1 O1 C2 -40.00(10) 2_655 . . . ?
O1 Na1 O1 C2 67.99(9) 3_665 . . . ?
O2 Na1 O1 C2 -99.69(15) 2_655 . . . ?
O2 Na1 O1 C2 134.95(10) 3_665 . . . ?
O2 Na1 O1 C2 -134.70(11) . . . . ?
N1 Na1 O1 C2 13.99(9) . . . . ?
O1 Na1 O1 C3 103.93(11) 2_655 . . . ?
O1 Na1 O1 C3 -148.07(10) 3_665 . . . ?
O2 Na1 O1 C3 44.24(17) 2_655 . . . ?
O2 Na1 O1 C3 -81.12(10) 3_665 . . . ?
O2 Na1 O1 C3 9.24(9) . . . . ?
N1 Na1 O1 C3 157.93(10) . . . . ?
O1 Na1 O2 C5 -165.90(12) . . . . ?
O1 Na1 O2 C5 93.47(11) 2_655 . . . ?
O1 Na1 O2 C5 -98.67(16) 3_665 . . . ?
O2 Na1 O2 C5 27.63(11) 2_655 . . . ?
O2 Na1 O2 C5 -67.11(10) 3_665 . . . ?
N1 Na1 O2 C5 160.26(10) . . . . ?
O1 Na1 O2 C4 -38.80(8) . . . . ?
O1 Na1 O2 C4 -139.43(8) 2_655 . . . ?
O1 Na1 O2 C4 28.43(16) 3_665 . . . ?
O2 Na1 O2 C4 154.73(8) 2_655 . . . ?
O2 Na1 O2 C4 59.99(10) 3_665 . . . ?
N1 Na1 O2 C4 -72.64(8) . . . . ?
O1 Na1 N1 C1 -103.94(7) . . . 2_655 ?
O1 Na1 N1 C1 16.06(7) 2_655 . . 2_655 ?
O1 Na1 N1 C1 136.06(7) 3_665 . . 2_655 ?
O2 Na1 N1 C1 49.99(7) 2_655 . . 2_655 ?
O2 Na1 N1 C1 169.99(7) 3_665 . . 2_655 ?
O2 Na1 N1 C1 -70.01(7) . . . 2_655 ?
O1 Na1 N1 C1 16.06(7) . . . . ?
O1 Na1 N1 C1 136.06(7) 2_655 . . . ?
O1 Na1 N1 C1 -103.94(7) 3_665 . . . ?
O2 Na1 N1 C1 169.99(7) 2_655 . . . ?
O2 Na1 N1 C1 -70.01(7) 3_665 . . . ?
O2 Na1 N1 C1 49.99(7) . . . . ?
O1 Na1 N1 C1 136.06(7) . . . 3_665 ?
O1 Na1 N1 C1 -103.94(7) 2_655 . . 3_665 ?
O1 Na1 N1 C1 16.06(7) 3_665 . . 3_665 ?
O2 Na1 N1 C1 -70.01(7) 2_655 . . 3_665 ?
O2 Na1 N1 C1 49.99(7) 3_665 . . 3_665 ?
O2 Na1 N1 C1 169.99(7) . . . 3_665 ?
C1 N1 C1 C2 75.5(2) 2_655 . . . ?
C1 N1 C1 C2 -161.52(12) 3_665 . . . ?
Na1 N1 C1 C2 -43.02(12) . . . . ?
C3 O1 C2 C1 172.52(11) . . . . ?
Na1 O1 C2 C1 -41.03(14) . . . . ?
N1 C1 C2 O1 55.70(15) . . . . ?
C2 O1 C3 C4 169.30(12) . . . . ?
Na1 O1 C3 C4 21.51(14) . . . . ?
C5 O2 C4 C3 -157.72(12) . . . . ?
Na1 O2 C4 C3 67.23(11) . . . . ?
O1 C3 C4 O2 -63.93(15) . . . . ?
C4 O2 C5 C6 -70.81(16) . . . . ?
Na1 O2 C5 C6 50.25(16) . . . . ?
C6 N2 C6 C5 -79.4(2) 2_655 . . . ?
C6 N2 C6 C5 153.91(14) 3_665 . . . ?
O2 C5 C6 N2 -57.97(17) . . . . ?
C8 I1 C7 F2 49.0(13) 16_454 . . . ?
C8 I1 C7 F1 167.8(16) 16_454 . . . ?
C8 I1 C7 C7 -84.0(14) 16_454 . . 16_454 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_vkb55
_database_code_depnum_ccdc_archive 'CCDC 1505913'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 Na O6 1+),2.217(C4 F8 I2), 1.566(C2 H6 O), 2(Br 1-)'
_chemical_formula_sum            'C48 H81.40 Br2 F17.73 I4.43 N4 Na2 O13.57'
_chemical_formula_weight         2036.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

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

_cell_length_a                   19.7905(15)
_cell_length_b                   11.4577(9)
_cell_length_c                   32.498(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.627(10)
_cell_angle_gamma                90.00
_cell_volume                     7303.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9606
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      33.95
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3970
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_T_max  0.5519

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            148452
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         35.07
_reflns_number_total             30684
_reflns_number_gt                26979
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
We found that the third independent diiodooctafluorobutane has a very low
population factor (0.217 instead of 1) and that it was substituted by
two ethanol molecule with complementar population factor 0.783.
The refinement of these didordered mixture was very hard and required a
lot of work to find an adequate starting point, and strong restraints and
constrains, both on geometric parameters and ADPs. The high second term
of the weighting scheme probably indicate that our interpretation of the
disordered do not completely reflect the real situation, but any other
attempt to refine different models gave worse R, wR and very higher second
term of the weighting scheme. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0009P)²+10.0693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    NOREF
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(4)
_refine_ls_number_reflns         30684
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.516168(13) 0.16069(3) 0.577480(8) 0.01671(5) Uani 1 1 d . . .
Br2 Br 0.483716(13) -0.16371(3) 0.922533(8) 0.01675(5) Uani 1 1 d . . .
Na1 Na 0.32591(6) 0.66605(10) 0.46847(3) 0.0166(2) Uani 1 1 d . . .
O1 O 0.40083(9) 0.50948(18) 0.50032(5) 0.0148(4) Uani 1 1 d . . .
O2 O 0.42440(10) 0.60153(18) 0.42443(6) 0.0162(4) Uani 1 1 d . . .
O3 O 0.29321(10) 0.86038(19) 0.42473(6) 0.0161(4) Uani 1 1 d . . .
O4 O 0.37573(9) 0.84623(17) 0.50125(5) 0.0138(3) Uani 1 1 d . . .
O5 O 0.22052(9) 0.63785(18) 0.50010(6) 0.0147(4) Uani 1 1 d . . .
O6 O 0.23019(10) 0.53226(19) 0.42332(6) 0.0176(4) Uani 1 1 d . . .
N1 N 0.34421(11) 0.6647(2) 0.55390(7) 0.0138(4) Uani 1 1 d . . .
N2 N 0.30408(12) 0.6677(2) 0.36700(7) 0.0161(4) Uani 1 1 d . . .
C1 C 0.37317(14) 0.5516(3) 0.56789(8) 0.0159(5) Uani 1 1 d . . .
H1A H 0.3364 0.4924 0.5653 0.019 Uiso 1 1 calc R . .
H1B H 0.3922 0.5572 0.5976 0.019 Uiso 1 1 calc R . .
C2 C 0.42874(13) 0.5123(3) 0.54317(8) 0.0161(5) Uani 1 1 d . . .
H2A H 0.4677 0.5672 0.5474 0.019 Uiso 1 1 calc R . .
H2B H 0.4452 0.4337 0.5524 0.019 Uiso 1 1 calc R . .
C3 C 0.44796(13) 0.4566(3) 0.47620(8) 0.0162(5) Uani 1 1 d . . .
H3A H 0.4507 0.3715 0.4816 0.019 Uiso 1 1 calc R . .
H3B H 0.4940 0.4905 0.4837 0.019 Uiso 1 1 calc R . .
C4 C 0.42329(14) 0.4788(3) 0.43134(8) 0.0167(5) Uani 1 1 d . . .
H4A H 0.4532 0.4388 0.4137 0.020 Uiso 1 1 calc R . .
H4B H 0.3764 0.4485 0.4242 0.020 Uiso 1 1 calc R . .
C5 C 0.42738(14) 0.6327(3) 0.38184(8) 0.0174(5) Uani 1 1 d . . .
H5A H 0.4652 0.5893 0.3717 0.021 Uiso 1 1 calc R . .
H5B H 0.4378 0.7170 0.3804 0.021 Uiso 1 1 calc R . .
C6 C 0.36293(15) 0.6078(3) 0.35379(9) 0.0187(5) Uani 1 1 d . . .
H6A H 0.3683 0.6328 0.3252 0.022 Uiso 1 1 calc R . .
H6B H 0.3545 0.5226 0.3532 0.022 Uiso 1 1 calc R . .
C7 C 0.30148(14) 0.7898(3) 0.35393(8) 0.0174(5) Uani 1 1 d . . .
H7A H 0.2782 0.7955 0.3251 0.021 Uiso 1 1 calc R . .
H7B H 0.3485 0.8199 0.3544 0.021 Uiso 1 1 calc R . .
C8 C 0.26369(14) 0.8642(3) 0.38231(8) 0.0166(5) Uani 1 1 d . . .
H8A H 0.2631 0.9462 0.3726 0.020 Uiso 1 1 calc R . .
H8B H 0.2159 0.8371 0.3802 0.020 Uiso 1 1 calc R . .
C9 C 0.35793(14) 0.9183(3) 0.43207(8) 0.0162(5) Uani 1 1 d . . .
H9A H 0.3575 0.9893 0.4147 0.019 Uiso 1 1 calc R . .
H9B H 0.3945 0.8660 0.4250 0.019 Uiso 1 1 calc R . .
C10 C 0.37021(14) 0.9504(3) 0.47748(8) 0.0164(5) Uani 1 1 d . . .
H10A H 0.4127 0.9965 0.4834 0.020 Uiso 1 1 calc R . .
H10B H 0.3319 0.9983 0.4848 0.020 Uiso 1 1 calc R . .
C11 C 0.37465(14) 0.8717(3) 0.54421(8) 0.0161(5) Uani 1 1 d . . .
H11A H 0.3292 0.9015 0.5486 0.019 Uiso 1 1 calc R . .
H11B H 0.4090 0.9322 0.5535 0.019 Uiso 1 1 calc R . .
C12 C 0.39048(13) 0.7602(2) 0.56877(8) 0.0147(5) Uani 1 1 d . . .
H12A H 0.4380 0.7364 0.5667 0.018 Uiso 1 1 calc R . .
H12B H 0.3869 0.7753 0.5984 0.018 Uiso 1 1 calc R . .
C13 C 0.27715(13) 0.6812(3) 0.56755(8) 0.0155(5) Uani 1 1 d . . .
H13A H 0.2645 0.7647 0.5648 0.019 Uiso 1 1 calc R . .
H13B H 0.2800 0.6602 0.5973 0.019 Uiso 1 1 calc R . .
C14 C 0.22207(13) 0.6088(3) 0.54295(8) 0.0164(5) Uani 1 1 d . . .
H14A H 0.2320 0.5247 0.5473 0.020 Uiso 1 1 calc R . .
H14B H 0.1774 0.6258 0.5521 0.020 Uiso 1 1 calc R . .
C15 C 0.16320(13) 0.5837(3) 0.47619(8) 0.0169(5) Uani 1 1 d . . .
H15A H 0.1205 0.6215 0.4821 0.020 Uiso 1 1 calc R . .
H15B H 0.1613 0.5001 0.4836 0.020 Uiso 1 1 calc R . .
C16 C 0.17054(14) 0.5963(3) 0.43092(8) 0.0171(5) Uani 1 1 d . . .
H16A H 0.1297 0.5650 0.4136 0.020 Uiso 1 1 calc R . .
H16B H 0.1755 0.6797 0.4239 0.020 Uiso 1 1 calc R . .
C17 C 0.22937(15) 0.5026(3) 0.38060(9) 0.0198(5) Uani 1 1 d . . .
H17A H 0.1852 0.4654 0.3704 0.024 Uiso 1 1 calc R . .
H17B H 0.2658 0.4448 0.3781 0.024 Uiso 1 1 calc R . .
C18 C 0.23960(14) 0.6068(3) 0.35344(8) 0.0167(5) Uani 1 1 d . . .
H18A H 0.2392 0.5803 0.3244 0.020 Uiso 1 1 calc R . .
H18B H 0.2013 0.6620 0.3541 0.020 Uiso 1 1 calc R . .
Na2 Na 0.17266(6) 0.16365(10) 0.53161(3) 0.0166(2) Uani 1 1 d . . .
O7 O 0.27698(9) 0.19033(18) 0.49893(6) 0.0142(4) Uani 1 1 d . . .
O8 O 0.26879(10) 0.29672(19) 0.57543(6) 0.0165(4) Uani 1 1 d . . .
O9 O 0.07373(10) 0.22641(19) 0.57642(6) 0.0172(4) Uani 1 1 d . . .
O10 O 0.09624(9) 0.31906(18) 0.49980(6) 0.0154(4) Uani 1 1 d . . .
O11 O 0.12178(9) -0.01662(17) 0.49976(5) 0.0147(4) Uani 1 1 d . . .
O12 O 0.20534(10) -0.03092(18) 0.57568(6) 0.0162(4) Uani 1 1 d . . .
N3 N 0.15278(11) 0.1640(2) 0.44607(7) 0.0135(4) Uani 1 1 d . . .
N4 N 0.19670(12) 0.1636(2) 0.63304(7) 0.0163(4) Uani 1 1 d . . .
C19 C 0.21941(13) 0.1469(3) 0.43185(8) 0.0147(5) Uani 1 1 d . . .
H19A H 0.2159 0.1681 0.4021 0.018 Uiso 1 1 calc R . .
H19B H 0.2318 0.0633 0.4344 0.018 Uiso 1 1 calc R . .
C20 C 0.27549(13) 0.2185(3) 0.45599(8) 0.0151(5) Uani 1 1 d . . .
H20A H 0.3199 0.2000 0.4467 0.018 Uiso 1 1 calc R . .
H20B H 0.2663 0.3028 0.4515 0.018 Uiso 1 1 calc R . .
C21 C 0.33516(13) 0.2433(3) 0.52276(8) 0.0168(5) Uani 1 1 d . . .
H21A H 0.3378 0.3269 0.5155 0.020 Uiso 1 1 calc R . .
H21B H 0.3775 0.2044 0.5169 0.020 Uiso 1 1 calc R . .
C22 C 0.32740(14) 0.2304(3) 0.56766(8) 0.0169(5) Uani 1 1 d . . .
H22A H 0.3212 0.1472 0.5744 0.020 Uiso 1 1 calc R . .
H22B H 0.3687 0.2597 0.5852 0.020 Uiso 1 1 calc R . .
C23 C 0.27000(15) 0.3280(3) 0.61810(8) 0.0183(5) Uani 1 1 d . . .
H23A H 0.2332 0.3852 0.6205 0.022 Uiso 1 1 calc R . .
H23B H 0.3140 0.3664 0.6279 0.022 Uiso 1 1 calc R . .
C24 C 0.26095(14) 0.2248(3) 0.64583(8) 0.0181(5) Uani 1 1 d . . .
H24A H 0.2994 0.1699 0.6450 0.022 Uiso 1 1 calc R . .
H24B H 0.2620 0.2522 0.6748 0.022 Uiso 1 1 calc R . .
C25 C 0.13891(14) 0.2269(2) 0.64683(8) 0.0155(5) Uani 1 1 d . . .
H25A H 0.1475 0.3120 0.6460 0.019 Uiso 1 1 calc R . .
H25B H 0.1347 0.2052 0.6759 0.019 Uiso 1 1 calc R . .
C26 C 0.07241(14) 0.1979(3) 0.61897(9) 0.0193(5) Uani 1 1 d . . .
H26A H 0.0631 0.1134 0.6212 0.023 Uiso 1 1 calc R . .
H26B H 0.0345 0.2408 0.6292 0.023 Uiso 1 1 calc R . .
C27 C 0.07370(14) 0.3488(3) 0.56898(8) 0.0181(5) Uani 1 1 d . . .
H27A H 0.1204 0.3804 0.5760 0.022 Uiso 1 1 calc R . .
H27B H 0.0435 0.3885 0.5865 0.022 Uiso 1 1 calc R . .
C28 C 0.04884(14) 0.3698(3) 0.52402(8) 0.0177(5) Uani 1 1 d . . .
H28A H 0.0033 0.3341 0.5166 0.021 Uiso 1 1 calc R . .
H28B H 0.0449 0.4547 0.5185 0.021 Uiso 1 1 calc R . .
C29 C 0.06818(13) 0.3159(2) 0.45687(8) 0.0153(5) Uani 1 1 d . . .
H29A H 0.0515 0.3944 0.4477 0.018 Uiso 1 1 calc R . .
H29B H 0.0293 0.2609 0.4527 0.018 Uiso 1 1 calc R . .
C30 C 0.12302(13) 0.2771(2) 0.43189(8) 0.0145(5) Uani 1 1 d . . .
H30A H 0.1035 0.2708 0.4023 0.017 Uiso 1 1 calc R . .
H30B H 0.1595 0.3368 0.4341 0.017 Uiso 1 1 calc R . .
C31 C 0.10637(13) 0.0678(2) 0.43226(8) 0.0150(5) Uani 1 1 d . . .
H31A H 0.1091 0.0515 0.4026 0.018 Uiso 1 1 calc R . .
H31B H 0.0590 0.0919 0.4347 0.018 Uiso 1 1 calc R . .
C32 C 0.12257(14) -0.0425(2) 0.45705(8) 0.0152(5) Uani 1 1 d . . .
H32A H 0.0883 -0.1033 0.4480 0.018 Uiso 1 1 calc R . .
H32B H 0.1680 -0.0721 0.4526 0.018 Uiso 1 1 calc R . .
C33 C 0.12735(14) -0.1220(2) 0.52388(8) 0.0159(5) Uani 1 1 d . . .
H33A H 0.1651 -0.1707 0.5163 0.019 Uiso 1 1 calc R . .
H33B H 0.0845 -0.1674 0.5185 0.019 Uiso 1 1 calc R . .
C34 C 0.14071(14) -0.0892(3) 0.56852(8) 0.0167(5) Uani 1 1 d . . .
H34A H 0.1042 -0.0369 0.5757 0.020 Uiso 1 1 calc R . .
H34B H 0.1415 -0.1599 0.5861 0.020 Uiso 1 1 calc R . .
C35 C 0.23603(14) -0.0341(3) 0.61835(8) 0.0168(5) Uani 1 1 d . . .
H35A H 0.2840 -0.0080 0.6201 0.020 Uiso 1 1 calc R . .
H35B H 0.2362 -0.1157 0.6284 0.020 Uiso 1 1 calc R . .
C36 C 0.19941(14) 0.0418(3) 0.64640(8) 0.0163(5) Uani 1 1 d . . .
H36A H 0.1524 0.0123 0.6464 0.020 Uiso 1 1 calc R . .
H36B H 0.2232 0.0368 0.6751 0.020 Uiso 1 1 calc R . .
I1 I 0.641737(8) 0.109220(17) 0.649068(5) 0.01839(4) Uani 1 1 d . . .
I2 I 0.855743(8) 0.29852(2) 0.849438(5) 0.02270(4) Uani 1 1 d . . .
F1 F 0.72255(18) -0.0071(2) 0.71804(9) 0.0723(10) Uani 1 1 d U . .
F2 F 0.78476(11) 0.1038(3) 0.68495(7) 0.0647(10) Uani 1 1 d U . .
F3 F 0.71785(13) 0.29561(18) 0.71088(6) 0.0398(6) Uani 1 1 d U . .
F4 F 0.66116(9) 0.1803(2) 0.74653(6) 0.0425(6) Uani 1 1 d U . .
F5 F 0.78760(12) 0.09442(19) 0.78519(6) 0.0378(5) Uani 1 1 d U . .
F6 F 0.83582(9) 0.2296(2) 0.75258(6) 0.0352(5) Uani 1 1 d U . .
F7 F 0.75275(15) 0.3915(2) 0.78636(8) 0.0628(9) Uani 1 1 d U . .
F8 F 0.71334(11) 0.2514(3) 0.82049(7) 0.0608(9) Uani 1 1 d U . .
C37 C 0.72459(17) 0.0960(3) 0.69935(10) 0.0284(7) Uani 1 1 d U . .
C38 C 0.71975(14) 0.1942(3) 0.73128(8) 0.0174(5) Uani 1 1 d U . .
C39 C 0.77854(14) 0.2006(3) 0.76792(8) 0.0179(5) Uani 1 1 d U . .
C40 C 0.76782(16) 0.2875(4) 0.80258(10) 0.0304(8) Uani 1 1 d U . .
I3 I 0.548653(8) 0.697499(18) 0.850878(5) 0.01868(4) Uani 1 1 d . . .
I4 I 0.495503(9) 0.347967(19) 0.650444(6) 0.02238(4) Uani 1 1 d . . .
F9 F 0.62503(13) 0.6572(3) 0.78205(8) 0.0694(10) Uani 1 1 d U . .
F10 F 0.61149(14) 0.4984(3) 0.81488(7) 0.0626(9) Uani 1 1 d U . .
F11 F 0.49112(13) 0.6655(2) 0.75326(6) 0.0414(6) Uani 1 1 d U . .
F12 F 0.47276(11) 0.5118(2) 0.78886(6) 0.0416(6) Uani 1 1 d U . .
F13 F 0.58464(11) 0.5304(2) 0.71504(6) 0.0381(5) Uani 1 1 d U . .
F14 F 0.55117(12) 0.38019(19) 0.74752(6) 0.0346(5) Uani 1 1 d U . .
F15 F 0.41767(11) 0.4364(3) 0.71315(8) 0.0615(9) Uani 1 1 d U . .
F16 F 0.45824(16) 0.5760(2) 0.67960(7) 0.0615(9) Uani 1 1 d U . .
C41 C 0.58004(16) 0.5957(3) 0.80074(9) 0.0278(7) Uani 1 1 d U . .
C42 C 0.51813(14) 0.5646(3) 0.76857(8) 0.0182(5) Uani 1 1 d U . .
C43 C 0.53247(14) 0.4849(3) 0.73219(8) 0.0167(5) Uani 1 1 d U . .
C44 C 0.47258(17) 0.4710(3) 0.69722(10) 0.0298(7) Uani 1 1 d U . .
I5 I 0.45006(4) 0.02479(8) 0.64807(2) 0.0148(2) Uani 0.2170(8) 1 d PD A 1
I6 I 0.49538(4) 0.02696(8) 0.85206(2) 0.0148(2) Uani 0.2170(8) 1 d PD A 1
F17A F 0.3460(7) -0.0360(16) 0.6997(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 1
F18A F 0.4181(8) -0.1801(11) 0.6944(5) 0.024(3) Uani 0.1085(4) 1 d PDU A 1
F19A F 0.5212(7) -0.0453(16) 0.7402(5) 0.022(2) Uani 0.1085(4) 1 d PDU A 1
F20A F 0.4331(8) -0.1049(16) 0.7685(5) 0.028(3) Uani 0.1085(4) 1 d PDU A 1
F21A F 0.3776(7) 0.0901(16) 0.7725(5) 0.025(2) Uani 0.1085(4) 1 d PDU A 1
F22A F 0.4384(9) 0.1723(16) 0.7296(5) 0.028(2) Uani 0.1085(4) 1 d PDU A 1
F23A F 0.4722(9) 0.2446(11) 0.8059(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 1
F24A F 0.5545(8) 0.1443(14) 0.7852(4) 0.026(2) Uani 0.1085(4) 1 d PDU A 1
F17B F 0.3430(7) -0.0598(17) 0.6940(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
F18B F 0.4402(8) -0.1428(13) 0.7148(4) 0.025(2) Uani 0.1085(4) 1 d PDU A 2
F19B F 0.3837(8) 0.1433(13) 0.7286(4) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
F20B F 0.3891(8) -0.0014(15) 0.7718(4) 0.025(2) Uani 0.1085(4) 1 d PDU A 2
F21B F 0.5340(8) -0.0130(13) 0.7607(5) 0.023(2) Uani 0.1085(4) 1 d PDU A 2
F22B F 0.5160(8) 0.1572(14) 0.7309(5) 0.027(3) Uani 0.1085(4) 1 d PDU A 2
F23B F 0.4551(8) 0.2293(13) 0.8007(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
F24B F 0.5653(7) 0.1965(13) 0.8076(4) 0.023(2) Uani 0.1085(4) 1 d PDU A 2
C45A C 0.4114(8) -0.0658(14) 0.7004(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
C46A C 0.4543(7) -0.0297(13) 0.7414(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
C47A C 0.4395(7) 0.0898(17) 0.7600(6) 0.025(2) Uani 0.1085(4) 1 d PDU A 2
C48A C 0.4913(8) 0.1371(13) 0.7957(5) 0.025(2) Uani 0.1085(4) 1 d PDU A 2
C45B C 0.4098(8) -0.0399(13) 0.7044(5) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
C46B C 0.4196(7) 0.0467(14) 0.7409(4) 0.025(2) Uani 0.1085(4) 1 d PDU A 2
C47B C 0.4937(7) 0.0816(15) 0.7581(6) 0.024(2) Uani 0.1085(4) 1 d PDU A 2
C48B C 0.5037(8) 0.1481(13) 0.7998(5) 0.025(2) Uani 0.1085(4) 1 d PDU A 2
O13 O 0.41194(19) 0.0223(4) 0.63597(10) 0.0398(9) Uani 0.7830(8) 1 d PD A 3
H13 H 0.4371 0.0601 0.6219 0.060 Uiso 0.7830(8) 1 calc PR A 3
C49 C 0.4490(3) -0.0064(6) 0.67493(16) 0.0499(15) Uani 0.7830(8) 1 d PD A 3
H49A H 0.4646 0.0659 0.6899 0.060 Uiso 0.7830(8) 1 calc PR A 3
H49B H 0.4897 -0.0529 0.6707 0.060 Uiso 0.7830(8) 1 calc PR A 3
C50 C 0.4065(4) -0.0724(8) 0.6992(3) 0.071(2) Uani 0.7830(8) 1 d PD A 3
H50A H 0.4326 -0.0927 0.7260 0.106 Uiso 0.7830(8) 1 calc PR A 3
H50B H 0.3912 -0.1440 0.6843 0.106 Uiso 0.7830(8) 1 calc PR A 3
H50C H 0.3668 -0.0255 0.7038 0.106 Uiso 0.7830(8) 1 calc PR A 3
O14 O 0.4834(2) 0.0815(3) 0.86515(10) 0.0388(8) Uani 0.7830(8) 1 d PD A 3
H14 H 0.4811 0.0195 0.8787 0.058 Uiso 0.7830(8) 1 calc PR A 3
C51 C 0.5014(3) 0.0546(5) 0.82519(15) 0.0468(13) Uani 0.7830(8) 1 d PD A 3
H51A H 0.4670 0.0009 0.8106 0.056 Uiso 0.7830(8) 1 calc PR A 3
H51B H 0.5460 0.0142 0.8285 0.056 Uiso 0.7830(8) 1 calc PR A 3
C52 C 0.5054(5) 0.1574(7) 0.8007(3) 0.078(3) Uani 0.7830(8) 1 d PD A 3
H52A H 0.5184 0.1360 0.7736 0.117 Uiso 0.7830(8) 1 calc PR A 3
H52B H 0.5397 0.2105 0.8150 0.117 Uiso 0.7830(8) 1 calc PR A 3
H52C H 0.4609 0.1963 0.7967 0.117 Uiso 0.7830(8) 1 calc PR A 3


_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
Na1 O5 2.466(2) . ?
Na1 O1 2.466(2) . ?
Na1 O4 2.468(2) . ?
Na1 O2 2.671(2) . ?
Na1 O3 2.675(2) . ?
Na1 O6 2.712(2) . ?
Na1 N1 2.752(2) . ?
O1 C2 1.429(3) . ?
O1 C3 1.430(3) . ?
O2 C4 1.424(4) . ?
O2 C5 1.438(3) . ?
O3 C8 1.425(3) . ?
O3 C9 1.434(3) . ?
O4 C10 1.418(3) . ?
O4 C11 1.429(3) . ?
O5 C14 1.428(3) . ?
O5 C15 1.429(3) . ?
O6 C17 1.427(3) . ?
O6 C16 1.439(3) . ?
N1 C1 1.464(4) . ?
N1 C13 1.466(3) . ?
N1 C12 1.467(3) . ?
N2 C7 1.462(4) . ?
N2 C6 1.464(4) . ?
N2 C18 1.469(4) . ?
C1 C2 1.514(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.494(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.523(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.509(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Na2 O7 2.463(2) . ?
Na2 O11 2.465(2) . ?
Na2 O10 2.472(2) . ?
Na2 O12 2.682(2) . ?
Na2 O9 2.689(2) . ?
Na2 O8 2.693(2) . ?
Na2 N3 2.755(2) . ?
O7 C20 1.429(3) . ?
O7 C21 1.434(3) . ?
O8 C23 1.429(3) . ?
O8 C22 1.437(3) . ?
O9 C27 1.423(4) . ?
O9 C26 1.425(3) . ?
O10 C28 1.426(3) . ?
O10 C29 1.432(3) . ?
O11 C32 1.421(3) . ?
O11 C33 1.436(3) . ?
O12 C34 1.434(3) . ?
O12 C35 1.439(3) . ?
N3 C31 1.466(3) . ?
N3 C19 1.467(3) . ?
N3 C30 1.472(3) . ?
N4 C36 1.461(4) . ?
N4 C24 1.463(4) . ?
N4 C25 1.473(4) . ?
C19 C20 1.513(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.495(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.498(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.488(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
I1 C37 2.161(3) . ?
I2 C40 2.158(3) . ?
F1 C37 1.332(5) . ?
F2 C37 1.339(4) . ?
F3 C38 1.336(4) . ?
F4 C38 1.330(3) . ?
F5 C39 1.342(4) . ?
F6 C39 1.340(3) . ?
F7 C40 1.320(5) . ?
F8 C40 1.356(4) . ?
C37 C38 1.542(4) . ?
C38 C39 1.552(4) . ?
C39 C40 1.539(4) . ?
I3 C41 2.161(3) . ?
I4 C44 2.165(3) . ?
F9 C41 1.343(4) . ?
F10 C41 1.328(4) . ?
F11 C42 1.341(4) . ?
F12 C42 1.329(3) . ?
F13 C43 1.342(3) . ?
F14 C43 1.333(3) . ?
F15 C44 1.325(4) . ?
F16 C44 1.346(5) . ?
C41 C42 1.543(4) . ?
C42 C43 1.550(4) . ?
C43 C44 1.538(4) . ?
F17B C45B 1.341(10) . ?
F17B C45A 1.34(2) . ?
F18B C45A 1.12(2) . ?
F18B C45B 1.347(10) . ?
F18B C46A 1.56(2) . ?
F19B C46B 1.346(10) . ?
F19B C47A 1.53(2) . ?
F20B C46B 1.355(9) . ?
F20B C47A 1.53(2) . ?
F20B C46A 1.76(2) . ?
F21B C47B 1.341(10) . ?
F21B C46A 1.63(2) . ?
F22B C47B 1.35(2) . ?
F23B C48A 1.30(2) . ?
F23B C48B 1.341(10) . ?
F24B C48B 1.334(10) . ?
F24B C48A 1.615(18) . ?
C45A C46A 1.539(9) . ?
C45A C46B 1.834(18) . ?
C46A C46B 1.11(2) . ?
C46A C45B 1.399(19) . ?
C46A C47A 1.541(10) . ?
C46A C47B 1.55(2) . ?
C47A C46B 0.85(2) . ?
C47A C47B 1.09(2) . ?
C47A C48A 1.540(9) . ?
C47A C48B 1.815(18) . ?
C48A C47B 1.38(2) . ?
C45B C46B 1.540(9) . ?
C46B C47B 1.550(10) . ?
C47B C48B 1.546(9) . ?
O13 C49 1.415(5) . ?
O13 H13 0.8400 . ?
C49 C50 1.442(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O14 C51 1.425(5) . ?
O14 H14 0.8400 . ?
C51 C52 1.430(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Na1 O1 102.97(8) . . ?
O5 Na1 O4 103.95(8) . . ?
O1 Na1 O4 104.11(8) . . ?
O5 Na1 O2 154.80(8) . . ?
O1 Na1 O2 65.34(7) . . ?
O4 Na1 O2 100.65(7) . . ?
O5 Na1 O3 99.92(7) . . ?
O1 Na1 O3 156.69(8) . . ?
O4 Na1 O3 65.65(7) . . ?
O2 Na1 O3 95.05(7) . . ?
O5 Na1 O6 65.33(7) . . ?
O1 Na1 O6 98.85(8) . . ?
O4 Na1 O6 156.47(8) . . ?
O2 Na1 O6 93.48(7) . . ?
O3 Na1 O6 94.62(7) . . ?
O5 Na1 N1 65.42(7) . . ?
O1 Na1 N1 65.23(7) . . ?
O4 Na1 N1 65.02(7) . . ?
O2 Na1 N1 122.09(7) . . ?
O3 Na1 N1 122.08(8) . . ?
O6 Na1 N1 122.11(8) . . ?
C2 O1 C3 110.35(19) . . ?
C2 O1 Na1 121.73(16) . . ?
C3 O1 Na1 118.54(15) . . ?
C4 O2 C5 113.6(2) . . ?
C4 O2 Na1 99.27(15) . . ?
C5 O2 Na1 124.95(16) . . ?
C8 O3 C9 112.9(2) . . ?
C8 O3 Na1 125.40(17) . . ?
C9 O3 Na1 98.57(15) . . ?
C10 O4 C11 110.5(2) . . ?
C10 O4 Na1 118.12(15) . . ?
C11 O4 Na1 122.40(16) . . ?
C14 O5 C15 110.0(2) . . ?
C14 O5 Na1 121.81(15) . . ?
C15 O5 Na1 119.00(15) . . ?
C17 O6 C16 112.6(2) . . ?
C17 O6 Na1 125.30(16) . . ?
C16 O6 Na1 98.56(15) . . ?
C1 N1 C13 110.7(2) . . ?
C1 N1 C12 110.9(2) . . ?
C13 N1 C12 110.7(2) . . ?
C1 N1 Na1 108.18(16) . . ?
C13 N1 Na1 107.53(15) . . ?
C12 N1 Na1 108.71(15) . . ?
C7 N2 C6 111.2(2) . . ?
C7 N2 C18 111.8(2) . . ?
C6 N2 C18 112.5(2) . . ?
N1 C1 C2 112.4(2) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C1 108.0(2) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.0(2) . . ?
O1 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O1 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 108.2(2) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 113.5(2) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 112.3(2) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 111.2(2) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O3 C8 C7 113.4(2) . . ?
O3 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
O3 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 C10 107.4(2) . . ?
O3 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 C9 108.6(2) . . ?
O4 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O4 C11 C12 108.3(2) . . ?
O4 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C11 112.3(2) . . ?
N1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 112.8(2) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O5 C14 C13 108.0(2) . . ?
O5 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C16 108.5(2) . . ?
O5 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O5 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O6 C16 C15 107.9(2) . . ?
O6 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O6 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O6 C17 C18 113.2(2) . . ?
O6 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
O6 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 C17 112.2(2) . . ?
N2 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O7 Na2 O11 104.01(8) . . ?
O7 Na2 O10 103.40(8) . . ?
O11 Na2 O10 103.58(7) . . ?
O7 Na2 O12 100.19(7) . . ?
O11 Na2 O12 65.41(7) . . ?
O10 Na2 O12 155.89(8) . . ?
O7 Na2 O9 155.89(8) . . ?
O11 Na2 O9 99.52(7) . . ?
O10 Na2 O9 65.47(7) . . ?
O12 Na2 O9 94.26(7) . . ?
O7 Na2 O8 65.42(7) . . ?
O11 Na2 O8 156.50(8) . . ?
O10 Na2 O8 99.40(8) . . ?
O12 Na2 O8 94.87(7) . . ?
O9 Na2 O8 94.37(7) . . ?
O7 Na2 N3 65.19(7) . . ?
O11 Na2 N3 65.27(7) . . ?
O10 Na2 N3 65.15(7) . . ?
O12 Na2 N3 122.13(8) . . ?
O9 Na2 N3 121.97(7) . . ?
O8 Na2 N3 121.94(8) . . ?
C20 O7 C21 110.0(2) . . ?
C20 O7 Na2 122.63(15) . . ?
C21 O7 Na2 118.59(15) . . ?
C23 O8 C22 113.2(2) . . ?
C23 O8 Na2 125.08(17) . . ?
C22 O8 Na2 97.92(15) . . ?
C27 O9 C26 113.0(2) . . ?
C27 O9 Na2 98.95(15) . . ?
C26 O9 Na2 124.96(16) . . ?
C28 O10 C29 110.47(19) . . ?
C28 O10 Na2 118.27(16) . . ?
C29 O10 Na2 121.73(15) . . ?
C32 O11 C33 110.4(2) . . ?
C32 O11 Na2 121.87(16) . . ?
C33 O11 Na2 118.56(15) . . ?
C34 O12 C35 113.4(2) . . ?
C34 O12 Na2 98.84(15) . . ?
C35 O12 Na2 125.24(16) . . ?
C31 N3 C19 110.9(2) . . ?
C31 N3 C30 110.9(2) . . ?
C19 N3 C30 111.0(2) . . ?
C31 N3 Na2 107.92(15) . . ?
C19 N3 Na2 107.68(15) . . ?
C30 N3 Na2 108.33(15) . . ?
C36 N4 C24 112.2(2) . . ?
C36 N4 C25 112.3(2) . . ?
C24 N4 C25 111.0(2) . . ?
N3 C19 C20 113.1(2) . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O7 C20 C19 107.6(2) . . ?
O7 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O7 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O7 C21 C22 107.8(2) . . ?
O7 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O7 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
O8 C22 C21 108.0(2) . . ?
O8 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
O8 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O8 C23 C24 113.2(2) . . ?
O8 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
O8 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
N4 C24 C23 111.9(2) . . ?
N4 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 C26 110.7(2) . . ?
N4 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
O9 C26 C25 113.5(2) . . ?
O9 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
O9 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O9 C27 C28 108.5(2) . . ?
O9 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O9 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O10 C28 C27 108.5(2) . . ?
O10 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O10 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O10 C29 C30 108.6(2) . . ?
O10 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O10 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
N3 C30 C29 112.2(2) . . ?
N3 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N3 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N3 C31 C32 112.7(2) . . ?
N3 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N3 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O11 C32 C31 108.5(2) . . ?
O11 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O11 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O11 C33 C34 108.1(2) . . ?
O11 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O11 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O12 C34 C33 108.4(2) . . ?
O12 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O12 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O12 C35 C36 113.0(2) . . ?
O12 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
O12 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N4 C36 C35 111.8(2) . . ?
N4 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
F1 C37 F2 107.5(3) . . ?
F1 C37 C38 109.4(3) . . ?
F2 C37 C38 108.9(3) . . ?
F1 C37 I1 110.0(2) . . ?
F2 C37 I1 110.6(2) . . ?
C38 C37 I1 110.42(19) . . ?
F4 C38 F3 108.7(3) . . ?
F4 C38 C37 107.4(3) . . ?
F3 C38 C37 107.5(2) . . ?
F4 C38 C39 108.8(2) . . ?
F3 C38 C39 107.9(2) . . ?
C37 C38 C39 116.4(2) . . ?
F6 C39 F5 107.9(2) . . ?
F6 C39 C40 108.5(3) . . ?
F5 C39 C40 107.7(2) . . ?
F6 C39 C38 108.1(2) . . ?
F5 C39 C38 108.8(2) . . ?
C40 C39 C38 115.5(2) . . ?
F7 C40 F8 107.2(3) . . ?
F7 C40 C39 109.7(3) . . ?
F8 C40 C39 108.1(3) . . ?
F7 C40 I2 110.3(2) . . ?
F8 C40 I2 109.1(2) . . ?
C39 C40 I2 112.2(2) . . ?
F10 C41 F9 106.8(3) . . ?
F10 C41 C42 109.6(3) . . ?
F9 C41 C42 109.2(3) . . ?
F10 C41 I3 111.1(2) . . ?
F9 C41 I3 109.4(2) . . ?
C42 C41 I3 110.69(19) . . ?
F12 C42 F11 108.4(3) . . ?
F12 C42 C41 107.3(2) . . ?
F11 C42 C41 107.1(3) . . ?
F12 C42 C43 108.3(2) . . ?
F11 C42 C43 109.2(2) . . ?
C41 C42 C43 116.3(2) . . ?
F14 C43 F13 108.3(2) . . ?
F14 C43 C44 109.4(3) . . ?
F13 C43 C44 107.1(2) . . ?
F14 C43 C42 108.4(2) . . ?
F13 C43 C42 108.5(2) . . ?
C44 C43 C42 115.1(2) . . ?
F15 C44 F16 107.2(3) . . ?
F15 C44 C43 109.5(3) . . ?
F16 C44 C43 108.7(3) . . ?
F15 C44 I4 109.8(2) . . ?
F16 C44 I4 109.6(2) . . ?
C43 C44 I4 111.9(2) . . ?
C45B F17B C45A 14.0(8) . . ?
C45A F18B C45B 10.9(9) . . ?
C45A F18B C46A 67.8(11) . . ?
C45B F18B C46A 57.0(10) . . ?
C46B F19B C47A 33.6(9) . . ?
C46B F20B C47A 33.6(10) . . ?
C46B F20B C46A 39.3(9) . . ?
C47A F20B C46A 55.5(7) . . ?
C47B F21B C46A 62.2(11) . . ?
C48A F23B C48B 12.5(8) . . ?
C48B F24B C48A 3.0(7) . . ?
F18B C45A F17B 123.5(15) . . ?
F18B C45A C46A 69.9(13) . . ?
F17B C45A C46A 123.3(14) . . ?
F18B C45A C46B 105.2(14) . . ?
F17B C45A C46B 93.8(13) . . ?
C46A C45A C46B 37.2(7) . . ?
C46B C46A C45B 74.6(11) . . ?
C46B C46A C45A 85.9(11) . . ?
C45B C46A C45A 11.5(9) . . ?
C46B C46A C47A 32.5(11) . . ?
C45B C46A C47A 106.3(13) . . ?
C45A C46A C47A 117.8(12) . . ?
C46B C46A C47B 68.8(10) . . ?
C45B C46A C47B 126.6(13) . . ?
C45A C46A C47B 135.7(13) . . ?
C47A C46A C47B 41.1(9) . . ?
C46B C46A F18B 125.5(14) . . ?
C45B C46A F18B 53.8(7) . . ?
C45A C46A F18B 42.3(9) . . ?
C47A C46A F18B 157.7(13) . . ?
C47B C46A F18B 156.7(14) . . ?
C46B C46A F21B 118.5(14) . . ?
C45B C46A F21B 143.8(13) . . ?
C45A C46A F21B 139.5(13) . . ?
C47A C46A F21B 88.2(11) . . ?
C47B C46A F21B 49.8(6) . . ?
F18B C46A F21B 113.8(12) . . ?
C46B C46A F20B 50.5(9) . . ?
C45B C46A F20B 94.2(12) . . ?
C45A C46A F20B 100.0(11) . . ?
C47A C46A F20B 54.7(10) . . ?
C47B C46A F20B 91.4(12) . . ?
F18B C46A F20B 111.9(11) . . ?
F21B C46A F20B 120.5(12) . . ?
C46B C47A C47B 105.8(17) . . ?
C46B C47A F20B 62.0(15) . . ?
C47B C47A F20B 130(2) . . ?
C46B C47A F19B 61.3(14) . . ?
C47B C47A F19B 129(2) . . ?
F20B C47A F19B 90.2(11) . . ?
C46B C47A C48A 162(2) . . ?
C47B C47A C48A 60.7(11) . . ?
F20B C47A C48A 116.4(15) . . ?
F19B C47A C48A 135.4(14) . . ?
C46B C47A C46A 44.7(14) . . ?
C47B C47A C46A 70.1(13) . . ?
F20B C47A C46A 69.8(11) . . ?
F19B C47A C46A 104.6(13) . . ?
C48A C47A C46A 117.7(13) . . ?
C46B C47A C48B 161.5(18) . . ?
C47B C47A C48B 58.1(9) . . ?
F20B C47A C48B 119.4(14) . . ?
F19B C47A C48B 134.7(14) . . ?
C48A C47A C48B 3.3(6) . . ?
C46A C47A C48B 117.0(13) . . ?
F23B C48A C47B 124.7(15) . . ?
F23B C48A C47A 93.2(12) . . ?
C47B C48A C47A 43.2(9) . . ?
F23B C48A F24B 97.2(12) . . ?
C47B C48A F24B 105.6(13) . . ?
C47A C48A F24B 145.2(14) . . ?
F17B C45B F18B 107.9(12) . . ?
F17B C45B C46A 135.8(16) . . ?
F18B C45B C46A 69.3(12) . . ?
F17B C45B C46B 108.7(14) . . ?
F18B C45B C46B 111.3(14) . . ?
C46A C45B C46B 44.2(9) . . ?
C47A C46B C46A 102.8(17) . . ?
C47A C46B F19B 85.2(18) . . ?
C46A C46B F19B 162.2(16) . . ?
C47A C46B F20B 84(2) . . ?
C46A C46B F20B 90.2(15) . . ?
F19B C46B F20B 106.6(11) . . ?
C47A C46B C45B 159.7(16) . . ?
C46A C46B C45B 61.2(11) . . ?
F19B C46B C45B 107.0(13) . . ?
F20B C46B C45B 106.7(13) . . ?
C47A C46B C47B 42.4(13) . . ?
C46A C46B C47B 69.2(13) . . ?
F19B C46B C47B 109.4(13) . . ?
F20B C46B C47B 109.3(14) . . ?
C45B C46B C47B 117.3(11) . . ?
C47A C46B C45A 157.3(17) . . ?
C46A C46B C45A 56.8(9) . . ?
F19B C46B C45A 111.8(12) . . ?
F20B C46B C45A 103.9(13) . . ?
C45B C46B C45A 4.8(7) . . ?
C47B C46B C45A 115.4(11) . . ?
C47A C47B F21B 131(2) . . ?
C47A C47B F22B 113.1(19) . . ?
F21B C47B F22B 108.4(15) . . ?
C47A C47B C48A 76.1(12) . . ?
F21B C47B C48A 113.9(15) . . ?
F22B C47B C48A 109.5(15) . . ?
C47A C47B C48B 85.3(12) . . ?
F21B C47B C48B 109.7(14) . . ?
F22B C47B C48B 104.0(14) . . ?
C48A C47B C48B 9.5(8) . . ?
C47A C47B C46B 31.8(11) . . ?
F21B C47B C46B 109.9(14) . . ?
F22B C47B C46B 107.8(14) . . ?
C48A C47B C46B 107.2(14) . . ?
C48B C47B C46B 116.6(12) . . ?
C47A C47B C46A 68.8(11) . . ?
F21B C47B C46A 68.0(11) . . ?
F22B C47B C46A 119.4(15) . . ?
C48A C47B C46A 127.7(16) . . ?
C48B C47B C46A 135.3(16) . . ?
C46B C47B C46A 42.0(9) . . ?
F24B C48B F23B 110.4(12) . . ?
F24B C48B C47B 112.2(13) . . ?
F23B C48B C47B 110.6(14) . . ?
F24B C48B C47A 145.4(15) . . ?
F23B C48B C47A 80.5(12) . . ?
C47B C48B C47A 36.6(8) . . ?
C49 O13 H13 109.5 . . ?
O13 C49 C50 109.9(5) . . ?
O13 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O13 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O14 H14 109.5 . . ?
O14 C51 C52 111.6(5) . . ?
O14 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
O14 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O5 Na1 O1 C2 -70.08(19) . . . . ?
O4 Na1 O1 C2 38.2(2) . . . . ?
O2 Na1 O1 C2 133.6(2) . . . . ?
O3 Na1 O1 C2 98.8(2) . . . . ?
O6 Na1 O1 C2 -136.66(18) . . . . ?
N1 Na1 O1 C2 -15.28(18) . . . . ?
O5 Na1 O1 C3 146.61(18) . . . . ?
O4 Na1 O1 C3 -105.14(18) . . . . ?
O2 Na1 O1 C3 -9.74(17) . . . . ?
O3 Na1 O1 C3 -44.5(3) . . . . ?
O6 Na1 O1 C3 80.04(18) . . . . ?
N1 Na1 O1 C3 -158.6(2) . . . . ?
O5 Na1 O2 C4 -27.6(3) . . . . ?
O1 Na1 O2 C4 39.10(14) . . . . ?
O4 Na1 O2 C4 139.86(14) . . . . ?
O3 Na1 O2 C4 -154.01(14) . . . . ?
O6 Na1 O2 C4 -59.05(15) . . . . ?
N1 Na1 O2 C4 72.77(16) . . . . ?
O5 Na1 O2 C5 100.0(3) . . . . ?
O1 Na1 O2 C5 166.6(2) . . . . ?
O4 Na1 O2 C5 -92.6(2) . . . . ?
O3 Na1 O2 C5 -26.5(2) . . . . ?
O6 Na1 O2 C5 68.5(2) . . . . ?
N1 Na1 O2 C5 -159.69(19) . . . . ?
O5 Na1 O3 C8 -93.34(19) . . . . ?
O1 Na1 O3 C8 97.7(3) . . . . ?
O4 Na1 O3 C8 165.7(2) . . . . ?
O2 Na1 O3 C8 66.3(2) . . . . ?
O6 Na1 O3 C8 -27.6(2) . . . . ?
N1 Na1 O3 C8 -160.45(18) . . . . ?
O5 Na1 O3 C9 140.52(15) . . . . ?
O1 Na1 O3 C9 -28.4(3) . . . . ?
O4 Na1 O3 C9 39.59(14) . . . . ?
O2 Na1 O3 C9 -59.83(15) . . . . ?
O6 Na1 O3 C9 -153.74(15) . . . . ?
N1 Na1 O3 C9 73.40(16) . . . . ?
O5 Na1 O4 C10 -104.59(18) . . . . ?
O1 Na1 O4 C10 147.91(17) . . . . ?
O2 Na1 O4 C10 80.89(18) . . . . ?
O3 Na1 O4 C10 -9.86(17) . . . . ?
O6 Na1 O4 C10 -45.0(3) . . . . ?
N1 Na1 O4 C10 -158.52(19) . . . . ?
O5 Na1 O4 C11 39.46(19) . . . . ?
O1 Na1 O4 C11 -68.05(19) . . . . ?
O2 Na1 O4 C11 -135.06(18) . . . . ?
O3 Na1 O4 C11 134.18(19) . . . . ?
O6 Na1 O4 C11 99.0(2) . . . . ?
N1 Na1 O4 C11 -14.48(17) . . . . ?
O1 Na1 O5 C14 40.4(2) . . . . ?
O4 Na1 O5 C14 -68.0(2) . . . . ?
O2 Na1 O5 C14 99.3(2) . . . . ?
O3 Na1 O5 C14 -135.16(19) . . . . ?
O6 Na1 O5 C14 134.3(2) . . . . ?
N1 Na1 O5 C14 -14.30(19) . . . . ?
O1 Na1 O5 C15 -103.12(19) . . . . ?
O4 Na1 O5 C15 148.52(18) . . . . ?
O2 Na1 O5 C15 -44.2(3) . . . . ?
O3 Na1 O5 C15 81.34(19) . . . . ?
O6 Na1 O5 C15 -9.22(18) . . . . ?
N1 Na1 O5 C15 -157.8(2) . . . . ?
O5 Na1 O6 C17 164.4(2) . . . . ?
O1 Na1 O6 C17 -95.3(2) . . . . ?
O4 Na1 O6 C17 97.4(3) . . . . ?
O2 Na1 O6 C17 -29.8(2) . . . . ?
O3 Na1 O6 C17 65.6(2) . . . . ?
N1 Na1 O6 C17 -161.6(2) . . . . ?
O5 Na1 O6 C16 38.71(15) . . . . ?
O1 Na1 O6 C16 138.99(15) . . . . ?
O4 Na1 O6 C16 -28.3(3) . . . . ?
O2 Na1 O6 C16 -155.45(15) . . . . ?
O3 Na1 O6 C16 -60.09(15) . . . . ?
N1 Na1 O6 C16 72.75(17) . . . . ?
O5 Na1 N1 C1 103.54(17) . . . . ?
O1 Na1 N1 C1 -15.33(16) . . . . ?
O4 Na1 N1 C1 -136.08(18) . . . . ?
O2 Na1 N1 C1 -49.04(19) . . . . ?
O3 Na1 N1 C1 -170.09(15) . . . . ?
O6 Na1 N1 C1 69.53(18) . . . . ?
O5 Na1 N1 C13 -16.04(16) . . . . ?
O1 Na1 N1 C13 -134.91(18) . . . . ?
O4 Na1 N1 C13 104.34(18) . . . . ?
O2 Na1 N1 C13 -168.62(16) . . . . ?
O3 Na1 N1 C13 70.33(19) . . . . ?
O6 Na1 N1 C13 -50.05(19) . . . . ?
O5 Na1 N1 C12 -135.97(18) . . . . ?
O1 Na1 N1 C12 105.15(17) . . . . ?
O4 Na1 N1 C12 -15.59(15) . . . . ?
O2 Na1 N1 C12 71.45(18) . . . . ?
O3 Na1 N1 C12 -49.60(18) . . . . ?
O6 Na1 N1 C12 -169.98(15) . . . . ?
C13 N1 C1 C2 160.4(2) . . . . ?
C12 N1 C1 C2 -76.3(3) . . . . ?
Na1 N1 C1 C2 42.8(2) . . . . ?
C3 O1 C2 C1 -171.5(2) . . . . ?
Na1 O1 C2 C1 42.6(3) . . . . ?
N1 C1 C2 O1 -56.5(3) . . . . ?
C2 O1 C3 C4 -168.0(2) . . . . ?
Na1 O1 C3 C4 -20.8(3) . . . . ?
C5 O2 C4 C3 157.6(2) . . . . ?
Na1 O2 C4 C3 -67.5(2) . . . . ?
O1 C3 C4 O2 63.5(3) . . . . ?
C4 O2 C5 C6 70.4(3) . . . . ?
Na1 O2 C5 C6 -50.9(3) . . . . ?
C7 N2 C6 C5 80.1(3) . . . . ?
C18 N2 C6 C5 -153.6(2) . . . . ?
O2 C5 C6 N2 57.7(3) . . . . ?
C6 N2 C7 C8 -154.2(2) . . . . ?
C18 N2 C7 C8 79.1(3) . . . . ?
C9 O3 C8 C7 69.6(3) . . . . ?
Na1 O3 C8 C7 -50.3(3) . . . . ?
N2 C7 C8 O3 58.4(3) . . . . ?
C8 O3 C9 C10 157.9(2) . . . . ?
Na1 O3 C9 C10 -67.7(2) . . . . ?
C11 O4 C10 C9 -169.2(2) . . . . ?
Na1 O4 C10 C9 -21.2(3) . . . . ?
O3 C9 C10 O4 64.3(3) . . . . ?
C10 O4 C11 C12 -172.3(2) . . . . ?
Na1 O4 C11 C12 41.3(3) . . . . ?
C1 N1 C12 C11 161.2(2) . . . . ?
C13 N1 C12 C11 -75.5(3) . . . . ?
Na1 N1 C12 C11 42.4(2) . . . . ?
O4 C11 C12 N1 -55.1(3) . . . . ?
C1 N1 C13 C14 -74.3(3) . . . . ?
C12 N1 C13 C14 162.3(2) . . . . ?
Na1 N1 C13 C14 43.7(3) . . . . ?
C15 O5 C14 C13 -172.1(2) . . . . ?
Na1 O5 C14 C13 41.6(3) . . . . ?
N1 C13 C14 O5 -56.7(3) . . . . ?
C14 O5 C15 C16 -169.1(2) . . . . ?
Na1 O5 C15 C16 -21.7(3) . . . . ?
C17 O6 C16 C15 159.0(2) . . . . ?
Na1 O6 C16 C15 -66.9(2) . . . . ?
O5 C15 C16 O6 64.2(3) . . . . ?
C16 O6 C17 C18 70.9(3) . . . . ?
Na1 O6 C17 C18 -48.6(3) . . . . ?
C7 N2 C18 C17 -155.4(2) . . . . ?
C6 N2 C18 C17 78.6(3) . . . . ?
O6 C17 C18 N2 58.0(3) . . . . ?
O11 Na2 O7 C20 68.1(2) . . . . ?
O10 Na2 O7 C20 -39.9(2) . . . . ?
O12 Na2 O7 C20 135.04(19) . . . . ?
O9 Na2 O7 C20 -99.0(2) . . . . ?
O8 Na2 O7 C20 -134.2(2) . . . . ?
N3 Na2 O7 C20 14.22(19) . . . . ?
O11 Na2 O7 C21 -147.61(18) . . . . ?
O10 Na2 O7 C21 104.44(19) . . . . ?
O12 Na2 O7 C21 -80.62(19) . . . . ?
O9 Na2 O7 C21 45.3(3) . . . . ?
O8 Na2 O7 C21 10.10(18) . . . . ?
N3 Na2 O7 C21 158.6(2) . . . . ?
O7 Na2 O8 C23 -165.1(2) . . . . ?
O11 Na2 O8 C23 -97.7(3) . . . . ?
O10 Na2 O8 C23 94.4(2) . . . . ?
O12 Na2 O8 C23 -66.1(2) . . . . ?
O9 Na2 O8 C23 28.5(2) . . . . ?
N3 Na2 O8 C23 160.9(2) . . . . ?
O7 Na2 O8 C22 -39.45(15) . . . . ?
O11 Na2 O8 C22 27.9(3) . . . . ?
O10 Na2 O8 C22 -139.96(15) . . . . ?
O12 Na2 O8 C22 59.54(15) . . . . ?
O9 Na2 O8 C22 154.21(15) . . . . ?
N3 Na2 O8 C22 -73.46(17) . . . . ?
O7 Na2 O9 C27 28.1(3) . . . . ?
O11 Na2 O9 C27 -139.23(15) . . . . ?
O10 Na2 O9 C27 -38.56(14) . . . . ?
O12 Na2 O9 C27 155.01(15) . . . . ?
O8 Na2 O9 C27 59.79(15) . . . . ?
N3 Na2 O9 C27 -72.52(16) . . . . ?
O7 Na2 O9 C26 -98.3(3) . . . . ?
O11 Na2 O9 C26 94.4(2) . . . . ?
O10 Na2 O9 C26 -165.0(2) . . . . ?
O12 Na2 O9 C26 28.6(2) . . . . ?
O8 Na2 O9 C26 -66.6(2) . . . . ?
N3 Na2 O9 C26 161.1(2) . . . . ?
O7 Na2 O10 C28 -148.21(18) . . . . ?
O11 Na2 O10 C28 103.52(19) . . . . ?
O12 Na2 O10 C28 44.1(3) . . . . ?
O9 Na2 O10 C28 9.12(18) . . . . ?
O8 Na2 O10 C28 -81.41(19) . . . . ?
N3 Na2 O10 C28 157.6(2) . . . . ?
O7 Na2 O10 C29 68.74(19) . . . . ?
O11 Na2 O10 C29 -39.53(19) . . . . ?
O12 Na2 O10 C29 -99.0(2) . . . . ?
O9 Na2 O10 C29 -133.93(19) . . . . ?
O8 Na2 O10 C29 135.54(18) . . . . ?
N3 Na2 O10 C29 14.59(17) . . . . ?
O7 Na2 O11 C32 -38.88(19) . . . . ?
O10 Na2 O11 C32 68.93(19) . . . . ?
O12 Na2 O11 C32 -133.83(19) . . . . ?
O9 Na2 O11 C32 135.81(18) . . . . ?
O8 Na2 O11 C32 -98.8(2) . . . . ?
N3 Na2 O11 C32 14.90(17) . . . . ?
O7 Na2 O11 C33 104.69(18) . . . . ?
O10 Na2 O11 C33 -147.50(17) . . . . ?
O12 Na2 O11 C33 9.74(17) . . . . ?
O9 Na2 O11 C33 -80.62(18) . . . . ?
O8 Na2 O11 C33 44.8(3) . . . . ?
N3 Na2 O11 C33 158.47(19) . . . . ?
O7 Na2 O12 C34 -139.65(15) . . . . ?
O11 Na2 O12 C34 -38.80(14) . . . . ?
O10 Na2 O12 C34 28.2(3) . . . . ?
O9 Na2 O12 C34 59.72(15) . . . . ?
O8 Na2 O12 C34 154.48(15) . . . . ?
N3 Na2 O12 C34 -72.64(16) . . . . ?
O7 Na2 O12 C35 93.3(2) . . . . ?
O11 Na2 O12 C35 -165.9(2) . . . . ?
O10 Na2 O12 C35 -98.9(3) . . . . ?
O9 Na2 O12 C35 -67.4(2) . . . . ?
O8 Na2 O12 C35 27.4(2) . . . . ?
N3 Na2 O12 C35 160.29(18) . . . . ?
O7 Na2 N3 C31 135.62(18) . . . . ?
O11 Na2 N3 C31 15.20(15) . . . . ?
O10 Na2 N3 C31 -104.68(17) . . . . ?
O12 Na2 N3 C31 49.07(18) . . . . ?
O9 Na2 N3 C31 -70.63(18) . . . . ?
O8 Na2 N3 C31 169.71(15) . . . . ?
O7 Na2 N3 C19 15.88(16) . . . . ?
O11 Na2 N3 C19 -104.55(18) . . . . ?
O10 Na2 N3 C19 135.57(18) . . . . ?
O12 Na2 N3 C19 -70.67(19) . . . . ?
O9 Na2 N3 C19 169.63(16) . . . . ?
O8 Na2 N3 C19 49.96(19) . . . . ?
O7 Na2 N3 C30 -104.19(17) . . . . ?
O11 Na2 N3 C30 135.39(17) . . . . ?
O10 Na2 N3 C30 15.50(15) . . . . ?
O12 Na2 N3 C30 169.26(15) . . . . ?
O9 Na2 N3 C30 49.56(19) . . . . ?
O8 Na2 N3 C30 -70.10(18) . . . . ?
C31 N3 C19 C20 -161.1(2) . . . . ?
C30 N3 C19 C20 75.2(3) . . . . ?
Na2 N3 C19 C20 -43.2(3) . . . . ?
C21 O7 C20 C19 172.0(2) . . . . ?
Na2 O7 C20 C19 -41.0(3) . . . . ?
N3 C19 C20 O7 55.8(3) . . . . ?
C20 O7 C21 C22 169.5(2) . . . . ?
Na2 O7 C21 C22 21.0(3) . . . . ?
C23 O8 C22 C21 -157.9(2) . . . . ?
Na2 O8 C22 C21 68.4(2) . . . . ?
O7 C21 C22 O8 -64.8(3) . . . . ?
C22 O8 C23 C24 -69.1(3) . . . . ?
Na2 O8 C23 C24 49.8(3) . . . . ?
C36 N4 C24 C23 155.4(2) . . . . ?
C25 N4 C24 C23 -78.1(3) . . . . ?
O8 C23 C24 N4 -58.6(3) . . . . ?
C36 N4 C25 C26 -78.6(3) . . . . ?
C24 N4 C25 C26 155.0(2) . . . . ?
C27 O9 C26 C25 -70.0(3) . . . . ?
Na2 O9 C26 C25 50.2(3) . . . . ?
N4 C25 C26 O9 -59.2(3) . . . . ?
C26 O9 C27 C28 -158.8(2) . . . . ?
Na2 O9 C27 C28 67.0(2) . . . . ?
C29 O10 C28 C27 168.3(2) . . . . ?
Na2 O10 C28 C27 21.4(3) . . . . ?
O9 C27 C28 O10 -64.0(3) . . . . ?
C28 O10 C29 C30 172.5(2) . . . . ?
Na2 O10 C29 C30 -42.0(3) . . . . ?
C31 N3 C30 C29 75.6(3) . . . . ?
C19 N3 C30 C29 -160.7(2) . . . . ?
Na2 N3 C30 C29 -42.7(2) . . . . ?
O10 C29 C30 N3 56.0(3) . . . . ?
C19 N3 C31 C32 75.4(3) . . . . ?
C30 N3 C31 C32 -160.8(2) . . . . ?
Na2 N3 C31 C32 -42.3(2) . . . . ?
C33 O11 C32 C31 171.8(2) . . . . ?
Na2 O11 C32 C31 -42.0(3) . . . . ?
N3 C31 C32 O11 55.9(3) . . . . ?
C32 O11 C33 C34 168.4(2) . . . . ?
Na2 O11 C33 C34 21.0(3) . . . . ?
C35 O12 C34 C33 -157.7(2) . . . . ?
Na2 O12 C34 C33 67.5(2) . . . . ?
O11 C33 C34 O12 -63.8(3) . . . . ?
C34 O12 C35 C36 -70.7(3) . . . . ?
Na2 O12 C35 C36 50.0(3) . . . . ?
C24 N4 C36 C35 -79.2(3) . . . . ?
C25 N4 C36 C35 155.0(2) . . . . ?
O12 C35 C36 N4 -58.1(3) . . . . ?
F1 C37 C38 F4 -59.6(3) . . . . ?
F2 C37 C38 F4 -176.8(3) . . . . ?
I1 C37 C38 F4 61.6(3) . . . . ?
F1 C37 C38 F3 -176.4(3) . . . . ?
F2 C37 C38 F3 66.4(3) . . . . ?
I1 C37 C38 F3 -55.2(3) . . . . ?
F1 C37 C38 C39 62.5(4) . . . . ?
F2 C37 C38 C39 -54.7(4) . . . . ?
I1 C37 C38 C39 -176.3(2) . . . . ?
F4 C38 C39 F6 -172.1(3) . . . . ?
F3 C38 C39 F6 -54.4(3) . . . . ?
C37 C38 C39 F6 66.5(3) . . . . ?
F4 C38 C39 F5 70.9(3) . . . . ?
F3 C38 C39 F5 -171.3(3) . . . . ?
C37 C38 C39 F5 -50.4(3) . . . . ?
F4 C38 C39 C40 -50.3(4) . . . . ?
F3 C38 C39 C40 67.4(3) . . . . ?
C37 C38 C39 C40 -171.7(3) . . . . ?
F6 C39 C40 F7 68.9(3) . . . . ?
F5 C39 C40 F7 -174.5(3) . . . . ?
C38 C39 C40 F7 -52.7(4) . . . . ?
F6 C39 C40 F8 -174.5(3) . . . . ?
F5 C39 C40 F8 -57.9(3) . . . . ?
C38 C39 C40 F8 63.9(4) . . . . ?
F6 C39 C40 I2 -54.1(3) . . . . ?
F5 C39 C40 I2 62.5(3) . . . . ?
C38 C39 C40 I2 -175.7(2) . . . . ?
F10 C41 C42 F12 68.0(3) . . . . ?
F9 C41 C42 F12 -175.4(3) . . . . ?
I3 C41 C42 F12 -54.9(3) . . . . ?
F10 C41 C42 F11 -175.9(3) . . . . ?
F9 C41 C42 F11 -59.2(3) . . . . ?
I3 C41 C42 F11 61.3(3) . . . . ?
F10 C41 C42 C43 -53.4(4) . . . . ?
F9 C41 C42 C43 63.2(4) . . . . ?
I3 C41 C42 C43 -176.3(2) . . . . ?
F12 C42 C43 F14 -54.5(3) . . . . ?
F11 C42 C43 F14 -172.3(3) . . . . ?
C41 C42 C43 F14 66.3(3) . . . . ?
F12 C42 C43 F13 -171.9(3) . . . . ?
F11 C42 C43 F13 70.3(3) . . . . ?
C41 C42 C43 F13 -51.1(3) . . . . ?
F12 C42 C43 C44 68.2(3) . . . . ?
F11 C42 C43 C44 -49.6(4) . . . . ?
C41 C42 C43 C44 -170.9(3) . . . . ?
F14 C43 C44 F15 68.6(3) . . . . ?
F13 C43 C44 F15 -174.3(3) . . . . ?
C42 C43 C44 F15 -53.7(4) . . . . ?
F14 C43 C44 F16 -174.6(3) . . . . ?
F13 C43 C44 F16 -57.5(3) . . . . ?
C42 C43 C44 F16 63.2(3) . . . . ?
F14 C43 C44 I4 -53.4(3) . . . . ?
F13 C43 C44 I4 63.7(3) . . . . ?
C42 C43 C44 I4 -175.7(2) . . . . ?
C45B F18B C45A F17B -109(5) . . . . ?
C46A F18B C45A F17B -117.4(19) . . . . ?
C45B F18B C45A C46A 8(4) . . . . ?
C45B F18B C45A C46B -4(4) . . . . ?
C46A F18B C45A C46B -12.1(10) . . . . ?
C45B F17B C45A F18B 132(3) . . . . ?
C45B F17B C45A C46A 45(2) . . . . ?
C45B F17B C45A C46B 21(2) . . . . ?
F18B C45A C46A C46B -160.4(16) . . . . ?
F17B C45A C46A C46B -42.8(19) . . . . ?
F18B C45A C46A C45B -172(3) . . . . ?
F17B C45A C46A C45B -55(3) . . . . ?
C46B C45A C46A C45B -12(3) . . . . ?
F18B C45A C46A C47A -167.0(16) . . . . ?
F17B C45A C46A C47A -49(2) . . . . ?
C46B C45A C46A C47A -6.6(11) . . . . ?
F18B C45A C46A C47B 145.8(19) . . . . ?
F17B C45A C46A C47B -97(2) . . . . ?
C46B C45A C46A C47B -53.8(15) . . . . ?
F17B C45A C46A F18B 117.6(19) . . . . ?
C46B C45A C46A F18B 160.4(16) . . . . ?
F18B C45A C46A F21B 69(2) . . . . ?
F17B C45A C46A F21B -173.6(17) . . . . ?
C46B C45A C46A F21B -131(2) . . . . ?
F18B C45A C46A F20B -111.7(13) . . . . ?
F17B C45A C46A F20B 5.9(19) . . . . ?
C46B C45A C46A F20B 48.7(9) . . . . ?
C45A F18B C46A C46B 24.2(19) . . . . ?
C45B F18B C46A C46B 22.4(17) . . . . ?
C45A F18B C46A C45B 1.9(9) . . . . ?
C45B F18B C46A C45A -1.9(9) . . . . ?
C45A F18B C46A C47A 32(4) . . . . ?
C45B F18B C46A C47A 30(4) . . . . ?
C45A F18B C46A C47B -98(4) . . . . ?
C45B F18B C46A C47B -100(3) . . . . ?
C45A F18B C46A F21B -138.5(15) . . . . ?
C45B F18B C46A F21B -140.4(14) . . . . ?
C45A F18B C46A F20B 80.5(14) . . . . ?
C45B F18B C46A F20B 78.7(13) . . . . ?
C47B F21B C46A C46B -3.8(17) . . . . ?
C47B F21B C46A C45B 100(2) . . . . ?
C47B F21B C46A C45A 117(2) . . . . ?
C47B F21B C46A C47A -16.0(13) . . . . ?
C47B F21B C46A F18B 160.2(16) . . . . ?
C47B F21B C46A F20B -62.5(15) . . . . ?
C47A F20B C46A C46B -40.9(14) . . . . ?
C46B F20B C46A C45B -66.1(12) . . . . ?
C47A F20B C46A C45B -107.0(13) . . . . ?
C46B F20B C46A C45A -76.2(13) . . . . ?
C47A F20B C46A C45A -117.1(12) . . . . ?
C46B F20B C46A C47A 40.9(14) . . . . ?
C46B F20B C46A C47B 60.8(13) . . . . ?
C47A F20B C46A C47B 19.9(12) . . . . ?
C46B F20B C46A F18B -118.6(15) . . . . ?
C47A F20B C46A F18B -159.5(15) . . . . ?
C46B F20B C46A F21B 103.5(16) . . . . ?
C47A F20B C46A F21B 62.6(15) . . . . ?
C46A F20B C47A C46B 48.6(14) . . . . ?
C46B F20B C47A C47B -88(2) . . . . ?
C46A F20B C47A C47B -39.2(19) . . . . ?
C46B F20B C47A F19B 56.9(13) . . . . ?
C46A F20B C47A F19B 105.5(12) . . . . ?
C46B F20B C47A C48A -160(2) . . . . ?
C46A F20B C47A C48A -111.8(15) . . . . ?
C46B F20B C47A C46A -48.6(14) . . . . ?
C46B F20B C47A C48B -159(2) . . . . ?
C46A F20B C47A C48B -110.4(16) . . . . ?
C46B F19B C47A C47B 88(2) . . . . ?
C46B F19B C47A F20B -57.5(14) . . . . ?
C46B F19B C47A C48A 173(3) . . . . ?
C46B F19B C47A C46A 11.7(13) . . . . ?
C46B F19B C47A C48B 168(3) . . . . ?
C45B C46A C47A C46B 13(2) . . . . ?
C45A C46A C47A C46B 12(2) . . . . ?
C47B C46A C47A C46B 141(3) . . . . ?
F18B C46A C47A C46B -11(4) . . . . ?
F21B C46A C47A C46B 160(2) . . . . ?
F20B C46A C47A C46B -70.1(17) . . . . ?
C46B C46A C47A C47B -141(3) . . . . ?
C45B C46A C47A C47B -127.6(17) . . . . ?
C45A C46A C47A C47B -128.8(17) . . . . ?
F18B C46A C47A C47B -152(4) . . . . ?
F21B C46A C47A C47B 18.7(15) . . . . ?
F20B C46A C47A C47B 148.8(19) . . . . ?
C46B C46A C47A F20B 70.1(17) . . . . ?
C45B C46A C47A F20B 83.6(13) . . . . ?
C45A C46A C47A F20B 82.4(14) . . . . ?
C47B C46A C47A F20B -148.8(19) . . . . ?
F18B C46A C47A F20B 59(4) . . . . ?
F21B C46A C47A F20B -130.1(11) . . . . ?
C46B C46A C47A F19B -14.6(16) . . . . ?
C45B C46A C47A F19B -1.2(17) . . . . ?
C45A C46A C47A F19B -2.3(18) . . . . ?
C47B C46A C47A F19B 126(2) . . . . ?
F18B C46A C47A F19B -26(4) . . . . ?
F21B C46A C47A F19B 145.1(12) . . . . ?
F20B C46A C47A F19B -84.8(11) . . . . ?
C46B C46A C47A C48A -180(3) . . . . ?
C45B C46A C47A C48A -166.5(13) . . . . ?
C45A C46A C47A C48A -167.6(12) . . . . ?
C47B C46A C47A C48A -38.9(14) . . . . ?
F18B C46A C47A C48A 169(3) . . . . ?
F21B C46A C47A C48A -20.2(16) . . . . ?
F20B C46A C47A C48A 110.0(18) . . . . ?
C46B C46A C47A C48B -176(3) . . . . ?
C45B C46A C47A C48B -162.9(11) . . . . ?
C45A C46A C47A C48B -164.0(11) . . . . ?
C47B C46A C47A C48B -35.2(13) . . . . ?
F18B C46A C47A C48B 172(3) . . . . ?
F21B C46A C47A C48B -16.5(15) . . . . ?
F20B C46A C47A C48B 113.6(17) . . . . ?
C48B F23B C48A C47B -128(3) . . . . ?
C48B F23B C48A C47A -160(3) . . . . ?
C48B F23B C48A F24B -13(2) . . . . ?
C46B C47A C48A F23B -177(8) . . . . ?
C47B C47A C48A F23B 140(2) . . . . ?
F20B C47A C48A F23B -97.1(15) . . . . ?
F19B C47A C48A F23B 24(2) . . . . ?
C46A C47A C48A F23B -177.0(16) . . . . ?
C48B C47A C48A F23B 104(13) . . . . ?
C46B C47A C48A C47B 42(7) . . . . ?
F20B C47A C48A C47B 122(2) . . . . ?
F19B C47A C48A C47B -117(3) . . . . ?
C46A C47A C48A C47B 42.5(16) . . . . ?
C48B C47A C48A C47B -36(13) . . . . ?
C46B C47A C48A F24B 75(9) . . . . ?
C47B C47A C48A F24B 33(3) . . . . ?
F20B C47A C48A F24B 155(2) . . . . ?
F19B C47A C48A F24B -84(3) . . . . ?
C46A C47A C48A F24B 75(3) . . . . ?
C48B C47A C48A F24B -3(12) . . . . ?
C48B F24B C48A F23B 68(15) . . . . ?
C48B F24B C48A C47B -162(15) . . . . ?
C48B F24B C48A C47A 175(16) . . . . ?
C45A F17B C45B F18B -33(2) . . . . ?
C45A F17B C45B C46A -111(3) . . . . ?
C45A F17B C45B C46B -154(3) . . . . ?
C45A F18B C45B F17B 56(4) . . . . ?
C46A F18B C45B F17B -133.1(17) . . . . ?
C45A F18B C45B C46A -171(4) . . . . ?
C45A F18B C45B C46B 175(4) . . . . ?
C46A F18B C45B C46B -13.9(10) . . . . ?
C46B C46A C45B F17B -67(2) . . . . ?
C45A C46A C45B F17B 101(3) . . . . ?
C47A C46A C45B F17B -74(2) . . . . ?
C47B C46A C45B F17B -114(2) . . . . ?
F18B C46A C45B F17B 95(2) . . . . ?
F21B C46A C45B F17B 175.8(19) . . . . ?
F20B C46A C45B F17B -20(2) . . . . ?
C46B C46A C45B F18B -161.3(14) . . . . ?
C45A C46A C45B F18B 6(3) . . . . ?
C47A C46A C45B F18B -168.7(14) . . . . ?
C47B C46A C45B F18B 150.9(17) . . . . ?
F21B C46A C45B F18B 81(2) . . . . ?
F20B C46A C45B F18B -114.2(11) . . . . ?
C45A C46A C45B C46B 168(3) . . . . ?
C47A C46A C45B C46B -7.4(11) . . . . ?
C47B C46A C45B C46B -47.9(13) . . . . ?
F18B C46A C45B C46B 161.3(14) . . . . ?
F21B C46A C45B C46B -118(2) . . . . ?
F20B C46A C45B C46B 47.0(9) . . . . ?
C47B C47A C46B C46A 38(3) . . . . ?
F20B C47A C46B C46A -88.9(16) . . . . ?
F19B C47A C46B C46A 163.8(17) . . . . ?
C48A C47A C46B C46A 0(8) . . . . ?
C48B C47A C46B C46A 11(8) . . . . ?
C47B C47A C46B F19B -126(2) . . . . ?
F20B C47A C46B F19B 107.3(10) . . . . ?
C48A C47A C46B F19B -164(8) . . . . ?
C46A C47A C46B F19B -163.8(17) . . . . ?
C48B C47A C46B F19B -153(7) . . . . ?
C47B C47A C46B F20B 127(2) . . . . ?
F19B C47A C46B F20B -107.3(10) . . . . ?
C48A C47A C46B F20B 89(8) . . . . ?
C46A C47A C46B F20B 88.9(16) . . . . ?
C48B C47A C46B F20B 99(7) . . . . ?
C47B C47A C46B C45B 2(8) . . . . ?
F20B C47A C46B C45B -125(6) . . . . ?
F19B C47A C46B C45B 128(6) . . . . ?
C48A C47A C46B C45B -35(13) . . . . ?
C46A C47A C46B C45B -36(5) . . . . ?
C48B C47A C46B C45B -25(13) . . . . ?
F20B C47A C46B C47B -127(2) . . . . ?
F19B C47A C46B C47B 126(2) . . . . ?
C48A C47A C46B C47B -38(6) . . . . ?
C46A C47A C46B C47B -38(3) . . . . ?
C48B C47A C46B C47B -27(6) . . . . ?
C47B C47A C46B C45A 14(7) . . . . ?
F20B C47A C46B C45A -113(5) . . . . ?
F19B C47A C46B C45A 140(5) . . . . ?
C48A C47A C46B C45A -24(12) . . . . ?
C46A C47A C46B C45A -24(4) . . . . ?
C48B C47A C46B C45A -14(12) . . . . ?
C45B C46A C46B C47A -167(2) . . . . ?
C45A C46A C46B C47A -169.1(19) . . . . ?
C47B C46A C46B C47A -26.3(19) . . . . ?
F18B C46A C46B C47A 174.8(19) . . . . ?
F21B C46A C46B C47A -23(2) . . . . ?
F20B C46A C46B C47A 84(2) . . . . ?
C45B C46A C46B F19B -52(5) . . . . ?
C45A C46A C46B F19B -54(5) . . . . ?
C47A C46A C46B F19B 115(6) . . . . ?
C47B C46A C46B F19B 89(5) . . . . ?
F18B C46A C46B F19B -70(6) . . . . ?
F21B C46A C46B F19B 92(5) . . . . ?
F20B C46A C46B F19B -161(6) . . . . ?
C45B C46A C46B F20B 109.0(12) . . . . ?
C45A C46A C46B F20B 106.5(13) . . . . ?
C47A C46A C46B F20B -84(2) . . . . ?
C47B C46A C46B F20B -110.6(14) . . . . ?
F18B C46A C46B F20B 90.4(17) . . . . ?
F21B C46A C46B F20B -107.5(15) . . . . ?
C45A C46A C46B C45B -2.5(5) . . . . ?
C47A C46A C46B C45B 167(2) . . . . ?
C47B C46A C46B C45B 140.4(12) . . . . ?
F18B C46A C46B C45B -18.6(14) . . . . ?
F21B C46A C46B C45B 143.5(16) . . . . ?
F20B C46A C46B C45B -109.0(12) . . . . ?
C45B C46A C46B C47B -140.4(12) . . . . ?
C45A C46A C46B C47B -142.8(12) . . . . ?
C47A C46A C46B C47B 26.3(19) . . . . ?
F18B C46A C46B C47B -158.9(19) . . . . ?
F21B C46A C46B C47B 3.1(14) . . . . ?
F20B C46A C46B C47B 110.6(14) . . . . ?
C45B C46A C46B C45A 2.5(5) . . . . ?
C47A C46A C46B C45A 169.1(19) . . . . ?
C47B C46A C46B C45A 142.8(12) . . . . ?
F18B C46A C46B C45A -16.1(12) . . . . ?
F21B C46A C46B C45A 146.0(17) . . . . ?
F20B C46A C46B C45A -106.5(13) . . . . ?
C47A F19B C46B C46A -118(6) . . . . ?
C47A F19B C46B F20B 82.7(19) . . . . ?
C47A F19B C46B C45B -163(2) . . . . ?
C47A F19B C46B C47B -35.4(15) . . . . ?
C47A F19B C46B C45A -164(2) . . . . ?
C46A F20B C46B C47A -102.8(17) . . . . ?
C47A F20B C46B C46A 102.8(17) . . . . ?
C47A F20B C46B F19B -83.3(17) . . . . ?
C46A F20B C46B F19B 173.9(18) . . . . ?
C47A F20B C46B C45B 163(2) . . . . ?
C46A F20B C46B C45B 59.9(12) . . . . ?
C47A F20B C46B C47B 34.9(15) . . . . ?
C46A F20B C46B C47B -67.9(14) . . . . ?
C47A F20B C46B C45A 158.6(19) . . . . ?
C46A F20B C46B C45A 55.8(9) . . . . ?
F17B C45B C46B C47A 178(6) . . . . ?
F18B C45B C46B C47A 59(7) . . . . ?
C46A C45B C46B C47A 41(6) . . . . ?
F17B C45B C46B C46A 137.5(16) . . . . ?
F18B C45B C46B C46A 18.8(14) . . . . ?
F17B C45B C46B F19B -57.0(15) . . . . ?
F18B C45B C46B F19B -175.7(13) . . . . ?
C46A C45B C46B F19B 165.5(17) . . . . ?
F17B C45B C46B F20B 56.8(17) . . . . ?
F18B C45B C46B F20B -61.9(14) . . . . ?
C46A C45B C46B F20B -80.7(15) . . . . ?
F17B C45B C46B C47B 179.7(15) . . . . ?
F18B C45B C46B C47B 61.0(18) . . . . ?
C46A C45B C46B C47B 42.2(15) . . . . ?
F17B C45B C46B C45A 112(8) . . . . ?
F18B C45B C46B C45A -7(7) . . . . ?
C46A C45B C46B C45A -25(7) . . . . ?
F18B C45A C46B C47A 48(6) . . . . ?
F17B C45A C46B C47A 174(5) . . . . ?
C46A C45A C46B C47A 28(5) . . . . ?
F18B C45A C46B C46A 19.0(16) . . . . ?
F17B C45A C46B C46A 145.3(16) . . . . ?
F18B C45A C46B F19B -176.5(15) . . . . ?
F17B C45A C46B F19B -50.2(15) . . . . ?
C46A C45A C46B F19B 164.5(18) . . . . ?
F18B C45A C46B F20B -61.9(16) . . . . ?
F17B C45A C46B F20B 64.4(15) . . . . ?
C46A C45A C46B F20B -80.9(15) . . . . ?
F18B C45A C46B C45B 172(8) . . . . ?
F17B C45A C46B C45B -61(8) . . . . ?
C46A C45A C46B C45B 153(8) . . . . ?
F18B C45A C46B C47B 57.7(18) . . . . ?
F17B C45A C46B C47B -176.0(15) . . . . ?
C46A C45A C46B C47B 38.7(14) . . . . ?
C46B C47A C47B F21B -58(3) . . . . ?
F20B C47A C47B F21B 8(3) . . . . ?
F19B C47A C47B F21B -124(3) . . . . ?
C48A C47A C47B F21B 110(2) . . . . ?
C46A C47A C47B F21B -31(2) . . . . ?
C48B C47A C47B F21B 112(3) . . . . ?
C46B C47A C47B F22B 87(3) . . . . ?
F20B C47A C47B F22B 153.1(18) . . . . ?
F19B C47A C47B F22B 21(2) . . . . ?
C48A C47A C47B F22B -105.6(17) . . . . ?
C46A C47A C47B F22B 114.0(17) . . . . ?
C48B C47A C47B F22B -103.3(16) . . . . ?
C46B C47A C47B C48A -168(2) . . . . ?
F20B C47A C47B C48A -101(2) . . . . ?
F19B C47A C47B C48A 126.6(19) . . . . ?
C46A C47A C47B C48A -140.5(14) . . . . ?
C48B C47A C47B C48A 2.3(6) . . . . ?
C46B C47A C47B C48B -170(2) . . . . ?
F20B C47A C47B C48B -103.7(18) . . . . ?
F19B C47A C47B C48B 124.3(19) . . . . ?
C48A C47A C47B C48B -2.3(6) . . . . ?
C46A C47A C47B C48B -142.7(14) . . . . ?
F20B C47A C47B C46B 66(2) . . . . ?
F19B C47A C47B C46B -66(2) . . . . ?
C48A C47A C47B C46B 168(2) . . . . ?
C46A C47A C47B C46B 27(2) . . . . ?
C48B C47A C47B C46B 170(2) . . . . ?
C46B C47A C47B C46A -27(2) . . . . ?
F20B C47A C47B C46A 39.1(18) . . . . ?
F19B C47A C47B C46A -93.0(18) . . . . ?
C48A C47A C47B C46A 140.5(14) . . . . ?
C48B C47A C47B C46A 142.7(14) . . . . ?
C46A F21B C47B C47A 31(2) . . . . ?
C46A F21B C47B F22B -115.0(15) . . . . ?
C46A F21B C47B C48A 122.8(18) . . . . ?
C46A F21B C47B C48B 132.0(16) . . . . ?
C46A F21B C47B C46B 2.6(11) . . . . ?
F23B C48A C47B C47A -51(2) . . . . ?
F24B C48A C47B C47A -161.2(17) . . . . ?
F23B C48A C47B F21B -179.0(17) . . . . ?
C47A C48A C47B F21B -128(2) . . . . ?
F24B C48A C47B F21B 70.3(18) . . . . ?
F23B C48A C47B F22B 59(2) . . . . ?
C47A C48A C47B F22B 110.0(19) . . . . ?
F24B C48A C47B F22B -51.3(16) . . . . ?
F23B C48A C47B C48B 115(4) . . . . ?
C47A C48A C47B C48B 166(4) . . . . ?
F24B C48A C47B C48B 5(3) . . . . ?
F23B C48A C47B C46B -57(2) . . . . ?
C47A C48A C47B C46B -6.7(13) . . . . ?
F24B C48A C47B C46B -167.9(13) . . . . ?
F23B C48A C47B C46A -99(2) . . . . ?
C47A C48A C47B C46A -48.6(15) . . . . ?
F24B C48A C47B C46A 150.2(14) . . . . ?
C46A C46B C47B C47A -140(3) . . . . ?
F19B C46B C47B C47A 59(3) . . . . ?
F20B C46B C47B C47A -58(3) . . . . ?
C45B C46B C47B C47A -179(3) . . . . ?
C45A C46B C47B C47A -174(3) . . . . ?
C47A C46B C47B F21B 137(3) . . . . ?
C46A C46B C47B F21B -3.5(16) . . . . ?
F19B C46B C47B F21B -164.6(15) . . . . ?
F20B C46B C47B F21B 79.0(19) . . . . ?
C45B C46B C47B F21B -43(2) . . . . ?
C45A C46B C47B F21B -38(2) . . . . ?
C47A C46B C47B F22B -105(3) . . . . ?
C46A C46B C47B F22B 114.5(16) . . . . ?
F19B C46B C47B F22B -46.6(17) . . . . ?
F20B C46B C47B F22B -163.0(14) . . . . ?
C45B C46B C47B F22B 75.5(18) . . . . ?
C45A C46B C47B F22B 80.4(17) . . . . ?
C47A C46B C47B C48A 12(3) . . . . ?
C46A C46B C47B C48A -127.8(17) . . . . ?
F19B C46B C47B C48A 71.2(17) . . . . ?
F20B C46B C47B C48A -45.3(19) . . . . ?
C45B C46B C47B C48A -166.8(12) . . . . ?
C45A C46B C47B C48A -161.8(11) . . . . ?
C47A C46B C47B C48B 11(3) . . . . ?
C46A C46B C47B C48B -129.1(18) . . . . ?
F19B C46B C47B C48B 69.8(18) . . . . ?
F20B C46B C47B C48B -47(2) . . . . ?
C45B C46B C47B C48B -168.1(12) . . . . ?
C45A C46B C47B C48B -163.2(11) . . . . ?
C47A C46B C47B C46A 140(3) . . . . ?
F19B C46B C47B C46A -161.1(16) . . . . ?
F20B C46B C47B C46A 82.5(16) . . . . ?
C45B C46B C47B C46A -39.0(13) . . . . ?
C45A C46B C47B C46A -34.0(12) . . . . ?
C46B C46A C47B C47A 21.2(16) . . . . ?
C45B C46A C47B C47A 71(2) . . . . ?
C45A C46A C47B C47A 81(2) . . . . ?
F18B C46A C47B C47A 154(3) . . . . ?
F21B C46A C47B C47A -155(2) . . . . ?
F20B C46A C47B C47A -25.0(16) . . . . ?
C46B C46A C47B F21B 176.4(16) . . . . ?
C45B C46A C47B F21B -133.5(18) . . . . ?
C45A C46A C47B F21B -124.0(19) . . . . ?
C47A C46A C47B F21B 155(2) . . . . ?
F18B C46A C47B F21B -51(4) . . . . ?
F20B C46A C47B F21B 130.2(12) . . . . ?
C46B C46A C47B F22B -84.1(16) . . . . ?
C45B C46A C47B F22B -34(2) . . . . ?
C45A C46A C47B F22B -25(2) . . . . ?
C47A C46A C47B F22B -105(2) . . . . ?
F18B C46A C47B F22B 48(4) . . . . ?
F21B C46A C47B F22B 99.4(15) . . . . ?
F20B C46A C47B F22B -130.4(13) . . . . ?
C46B C46A C47B C48A 72.6(18) . . . . ?
C45B C46A C47B C48A 123(2) . . . . ?
C45A C46A C47B C48A 132.2(19) . . . . ?
C47A C46A C47B C48A 51.3(15) . . . . ?
F18B C46A C47B C48A -155(3) . . . . ?
F21B C46A C47B C48A -104(2) . . . . ?
F20B C46A C47B C48A 26.3(18) . . . . ?
C46B C46A C47B C48B 80.2(18) . . . . ?
C45B C46A C47B C48B 130.3(19) . . . . ?
C45A C46A C47B C48B 139.8(19) . . . . ?
C47A C46A C47B C48B 59.0(17) . . . . ?
F18B C46A C47B C48B -148(3) . . . . ?
F21B C46A C47B C48B -96(2) . . . . ?
F20B C46A C47B C48B 34.0(18) . . . . ?
C45B C46A C47B C46B 50.1(14) . . . . ?
C45A C46A C47B C46B 59.6(16) . . . . ?
C47A C46A C47B C46B -21.2(16) . . . . ?
F18B C46A C47B C46B 132(4) . . . . ?
F21B C46A C47B C46B -176.4(16) . . . . ?
F20B C46A C47B C46B -46.3(10) . . . . ?
C48A F24B C48B F23B -108(15) . . . . ?
C48A F24B C48B C47B 16(14) . . . . ?
C48A F24B C48B C47A -4(13) . . . . ?
C48A F23B C48B F24B 163(3) . . . . ?
C48A F23B C48B C47B 38(3) . . . . ?
C48A F23B C48B C47A 17(2) . . . . ?
C47A C47B C48B F24B -160.3(17) . . . . ?
F21B C47B C48B F24B 68.1(19) . . . . ?
F22B C47B C48B F24B -47.7(17) . . . . ?
C48A C47B C48B F24B -174(4) . . . . ?
C46B C47B C48B F24B -166.1(14) . . . . ?
C46A C47B C48B F24B 146.3(16) . . . . ?
C47A C47B C48B F23B -37(2) . . . . ?
F21B C47B C48B F23B -168.1(16) . . . . ?
F22B C47B C48B F23B 76.1(14) . . . . ?
C48A C47B C48B F23B -50(4) . . . . ?
C46B C47B C48B F23B -42(2) . . . . ?
C46A C47B C48B F23B -90(2) . . . . ?
F21B C47B C48B C47A -132(3) . . . . ?
F22B C47B C48B C47A 112.7(19) . . . . ?
C48A C47B C48B C47A -14(4) . . . . ?
C46B C47B C48B C47A -5.8(14) . . . . ?
C46A C47B C48B C47A -53.3(16) . . . . ?
C46B C47A C48B F24B 65(8) . . . . ?
C47B C47A C48B F24B 33(3) . . . . ?
F20B C47A C48B F24B 154(2) . . . . ?
F19B C47A C48B F24B -82(3) . . . . ?
C48A C47A C48B F24B 176(14) . . . . ?
C46A C47A C48B F24B 73(3) . . . . ?
C46B C47A C48B F23B 177(7) . . . . ?
C47B C47A C48B F23B 146(2) . . . . ?
F20B C47A C48B F23B -93.8(14) . . . . ?
F19B C47A C48B F23B 30.6(19) . . . . ?
C48A C47A C48B F23B -72(13) . . . . ?
C46A C47A C48B F23B -174.8(16) . . . . ?
C46B C47A C48B C47B 31(7) . . . . ?
F20B C47A C48B C47B 121(2) . . . . ?
F19B C47A C48B C47B -115(3) . . . . ?
C48A C47A C48B C47B 142(13) . . . . ?
C46A C47A C48B C47B 39.7(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        33.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_vkb06
_database_code_depnum_ccdc_archive 'CCDC 1505914'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 Na O6 1+),2(Br 1-), 3(C6 F12 I2), 3(C2 H6 O)'
_chemical_formula_sum            'C60 H90 Br2 F36 I6 N4 Na2 O15'
_chemical_formula_weight         2758.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   11.4448(15)
_cell_length_b                   11.4448(15)
_cell_length_c                   58.475(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6633.1(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      36.24
_exptl_crystal_description       table
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_max          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3996
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.5769

_exptl_special_details           
; 
Most part of the crystals were twinned but that used for data collection
was apparently single, but a posteriori probably it contains a small
quantity of the reverse component. The temperature was controlled by a
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            64013
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         36.52
_reflns_number_total             6979
_reflns_number_gt                5994
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
One reflection at low angle (0,1,2) was excluded from the refinement 
because a very high and positive w(Delta)². This fact and the very high 
second term of weighting scheme suggest that the crystal may be a twin
with a reverse minor component. 
We are sure that the solvate was ethanol, being the only solvent used in the 
synthesis, but the interpretation of residues on the difference map was a
very difficult problem. 
The disordered of ethanol was split in two model with isotropic displacement
parameters and refined with strong restraints on the molecular geometry.
Any attempt to improve this model failed. Also the refinement of the 
diiodododecafluorohexane was difficult because the low separation of iodine 
and carbon atoms. Notwithstanding when the splitting of iodine was omitted,
the results were very bad with high residues around the same.
Also the last molecule was refined with restraints on geometry and ADPs
(see within _iucr_refine_instructions_details secdtion).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+23.9698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6979
_refine_ls_number_parameters     286
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.0000 0.0000 0.542445(5) 0.02102(7) Uani 1 3 d S . .
Na1 Na 0.0000 0.0000 0.85107(2) 0.0202(2) Uani 1 3 d S . .
O1 O 0.22388(13) 0.08657(14) 0.83320(2) 0.0188(2) Uani 1 1 d . . .
O2 O 0.17198(13) -0.04582(14) 0.87531(2) 0.0210(2) Uani 1 1 d . . .
N2 N 0.0000 0.0000 0.90693(5) 0.0197(4) Uani 1 3 d S . .
N1 N 0.0000 0.0000 0.80387(4) 0.0169(4) Uani 1 3 d S . .
C1 C 0.13896(17) 0.08670(18) 0.79603(3) 0.0194(3) Uani 1 1 d . . .
H1A H 0.1624 0.1822 0.7973 0.023 Uiso 1 1 calc R . .
H1B H 0.1452 0.0678 0.7797 0.023 Uiso 1 1 calc R . .
C2 C 0.23959(18) 0.06583(19) 0.80957(3) 0.0199(3) Uani 1 1 d . . .
H2A H 0.2232 -0.0268 0.8072 0.024 Uiso 1 1 calc R . .
H2B H 0.3325 0.1305 0.8045 0.024 Uiso 1 1 calc R . .
C3 C 0.32865(18) 0.0861(2) 0.84650(3) 0.0207(3) Uani 1 1 d . . .
H3A H 0.4158 0.1689 0.8434 0.025 Uiso 1 1 calc R . .
H3B H 0.3377 0.0071 0.8424 0.025 Uiso 1 1 calc R . .
C4 C 0.29272(19) 0.07970(19) 0.87134(3) 0.0213(3) Uani 1 1 d . . .
H4A H 0.3668 0.0861 0.8810 0.026 Uiso 1 1 calc R . .
H4B H 0.2783 0.1557 0.8753 0.026 Uiso 1 1 calc R . .
C5 C 0.15494(19) -0.0864(2) 0.89874(3) 0.0224(3) Uani 1 1 d . . .
H5A H 0.2388 -0.0822 0.9042 0.027 Uiso 1 1 calc R . .
H5B H 0.0813 -0.1813 0.8999 0.027 Uiso 1 1 calc R . .
C6 C 0.12229(19) 0.0001(2) 0.91426(3) 0.0218(3) Uani 1 1 d . . .
H6A H 0.1100 -0.0346 0.9301 0.026 Uiso 1 1 calc R . .
H6B H 0.1990 0.0938 0.9142 0.026 Uiso 1 1 calc R . .
I1A I 0.44052(14) 0.16952(16) 0.75153(3) 0.01959(12) Uani 0.50 1 d PDU A 1
F1A F 0.1960(8) 0.1123(15) 0.72722(14) 0.157(6) Uani 0.50 1 d PDU A 1
F2A F 0.2523(8) -0.0320(6) 0.71936(14) 0.084(3) Uani 0.50 1 d PDU A 1
F3A F 0.4797(8) 0.1529(10) 0.6974(2) 0.065(3) Uani 0.50 1 d PDU A 1
F4A F 0.4147(13) 0.3040(8) 0.7039(2) 0.088(4) Uani 0.50 1 d PDU A 1
F5A F 0.1836(7) 0.1352(11) 0.68043(11) 0.080(3) Uani 0.50 1 d PDU B 1
F6A F 0.2605(9) -0.0016(6) 0.67315(11) 0.073(2) Uani 0.50 1 d PDU C 1
C7A C 0.3047(5) 0.1013(6) 0.72223(7) 0.0374(15) Uani 0.50 1 d PDU A 1
C8A C 0.3773(5) 0.1755(6) 0.69982(6) 0.0254(18) Uani 0.50 1 d PDU A 1
C9A C 0.2941(5) 0.1260(5) 0.67759(5) 0.0335(13) Uani 0.50 1 d PDU . 1
I1B I 0.43888(18) 0.17482(19) 0.74954(4) 0.0320(4) Uani 0.50 1 d PDU D 2
F1B F 0.3278(10) -0.0382(6) 0.71599(13) 0.127(5) Uani 0.50 1 d PDU D 2
F2B F 0.1941(4) 0.0620(11) 0.72399(10) 0.106(4) Uani 0.50 1 d PDU D 2
F3B F 0.5050(8) 0.2011(9) 0.6967(2) 0.0501(18) Uani 0.50 1 d PDU D 2
F4B F 0.3809(11) 0.2836(8) 0.70431(13) 0.0546(19) Uani 0.50 1 d PDU D 2
F5B F 0.3075(16) 0.0016(8) 0.6719(2) 0.197(9) Uani 0.50 1 d PDU E 2
F6B F 0.1788(7) 0.0878(13) 0.68015(19) 0.123(5) Uani 0.50 1 d PDU F 2
C7B C 0.3132(7) 0.0693(7) 0.72023(8) 0.061(3) Uani 0.50 1 d PDU D 2
C8B C 0.3768(8) 0.1673(7) 0.69972(8) 0.045(3) Uani 0.50 1 d PDU D 2
C9B C 0.3046(8) 0.1144(8) 0.67658(8) 0.081(4) Uani 0.50 1 d PDU . 2
O3A O 0.3688(5) 0.5552(4) 0.65618(7) 0.0283(8) Uiso 0.258(11) 1 d PDU G -1
H3A1 H 0.3947 0.4987 0.6549 0.042 Uiso 0.258(11) 1 calc PR G -1
C10A C 0.4804(16) 0.6889(16) 0.6516(4) 0.080(5) Uiso 0.258(11) 1 d PDU G -1
H10A H 0.5351 0.6848 0.6388 0.095 Uiso 0.258(11) 1 calc PR G -1
H10B H 0.5388 0.7233 0.6653 0.095 Uiso 0.258(11) 1 calc PR G -1
C11A C 0.430(3) 0.7820(19) 0.6455(5) 0.097(7) Uiso 0.258(11) 1 d PDU G -1
H11A H 0.5059 0.8679 0.6402 0.146 Uiso 0.258(11) 1 calc PR G -1
H11B H 0.3894 0.7979 0.6590 0.146 Uiso 0.258(11) 1 calc PR G -1
H11C H 0.3629 0.7418 0.6334 0.146 Uiso 0.258(11) 1 calc PR G -1
O3B O 0.3688(5) 0.5552(4) 0.65618(7) 0.0283(8) Uiso 0.242(11) 1 d PDU G -2
H3B1 H 0.2861 0.5291 0.6572 0.042 Uiso 0.242(11) 1 calc PR G -2
C10B C 0.431(2) 0.6663(15) 0.6408(3) 0.074(5) Uiso 0.242(11) 1 d PDU G -2
H10C H 0.3711 0.6504 0.6274 0.088 Uiso 0.242(11) 1 calc PR G -2
H10D H 0.5173 0.6775 0.6352 0.088 Uiso 0.242(11) 1 calc PR G -2
C11B C 0.4543(8) 0.7895(8) 0.65332(13) 0.0145(16) Uiso 0.242(11) 1 d PDU G -2
H11D H 0.4948 0.8672 0.6430 0.022 Uiso 0.242(11) 1 calc PR G -2
H11E H 0.5155 0.8058 0.6662 0.022 Uiso 0.242(11) 1 calc PR G -2
H11F H 0.3682 0.7766 0.6591 0.022 Uiso 0.242(11) 1 calc PR G -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
Na1 O1 2.4698(15) 3 ?
Na1 O1 2.4698(15) . ?
Na1 O1 2.4698(15) 2 ?
Na1 O2 2.6816(16) . ?
Na1 O2 2.6816(16) 3 ?
Na1 O2 2.6817(16) 2 ?
Na1 N1 2.760(3) . ?
O1 C2 1.428(2) . ?
O1 C3 1.432(2) . ?
O2 C5 1.428(2) . ?
O2 C4 1.429(2) . ?
N2 C6 1.463(2) 2 ?
N2 C6 1.463(2) . ?
N2 C6 1.463(2) 3 ?
N1 C1 1.4648(19) 3 ?
N1 C1 1.4648(19) 2 ?
N1 C1 1.465(2) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.501(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
I1A C7A 2.179(4) . ?
F1A C7A 1.343(4) . ?
F2A C7A 1.342(4) . ?
F3A C8A 1.329(4) . ?
F4A C8A 1.331(4) . ?
F5A C9A 1.332(4) . ?
F6A C9A 1.336(4) . ?
C7A C8A 1.557(5) . ?
C8A C9A 1.542(5) . ?
C9A C9A 1.571(6) 13_556 ?
I1B C7B 2.174(4) . ?
F1B C7B 1.344(4) . ?
F2B C7B 1.342(4) . ?
F3B C8B 1.329(4) . ?
F4B C8B 1.336(4) . ?
F5B C9B 1.336(4) . ?
F6B C9B 1.330(4) . ?
C7B C8B 1.552(6) . ?
C8B C9B 1.542(6) . ?
C9B C9B 1.556(7) 13_556 ?
O3A C10A 1.446(16) . ?
O3A H3A1 0.8400 . ?
C10A C11A 1.483(16) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C10B C11B 1.490(16) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 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 Na1 O1 103.39(5) 3 . ?
O1 Na1 O1 103.39(5) 3 2 ?
O1 Na1 O1 103.39(5) . 2 ?
O1 Na1 O2 99.75(4) 3 . ?
O1 Na1 O2 65.57(4) . . ?
O1 Na1 O2 156.24(5) 2 . ?
O1 Na1 O2 65.57(4) 3 3 ?
O1 Na1 O2 156.24(5) . 3 ?
O1 Na1 O2 99.75(5) 2 3 ?
O2 Na1 O2 94.63(5) . 3 ?
O1 Na1 O2 156.24(5) 3 2 ?
O1 Na1 O2 99.75(5) . 2 ?
O1 Na1 O2 65.57(4) 2 2 ?
O2 Na1 O2 94.63(5) . 2 ?
O2 Na1 O2 94.63(5) 3 2 ?
O1 Na1 N1 64.97(4) 3 . ?
O1 Na1 N1 64.97(4) . . ?
O1 Na1 N1 64.97(4) 2 . ?
O2 Na1 N1 121.92(4) . . ?
O2 Na1 N1 121.92(4) 3 . ?
O2 Na1 N1 121.92(4) 2 . ?
C2 O1 C3 110.46(13) . . ?
C2 O1 Na1 122.28(11) . . ?
C3 O1 Na1 118.13(11) . . ?
C5 O2 C4 112.90(15) . . ?
C5 O2 Na1 125.20(11) . . ?
C4 O2 Na1 98.79(10) . . ?
C6 N2 C6 111.80(12) 2 . ?
C6 N2 C6 111.80(12) 2 3 ?
C6 N2 C6 111.79(12) . 3 ?
C1 N1 C1 110.68(11) 3 2 ?
C1 N1 C1 110.68(11) 3 . ?
C1 N1 C1 110.68(11) 2 . ?
C1 N1 Na1 108.23(12) 3 . ?
C1 N1 Na1 108.23(12) 2 . ?
C1 N1 Na1 108.24(12) . . ?
N1 C1 C2 112.57(15) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 108.14(14) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.43(15) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 108.06(15) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 113.53(15) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 111.77(16) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
F2A C7A F1A 103.0(8) . . ?
F2A C7A C8A 109.2(5) . . ?
F1A C7A C8A 113.5(7) . . ?
F2A C7A I1A 109.8(4) . . ?
F1A C7A I1A 108.9(4) . . ?
C8A C7A I1A 112.1(3) . . ?
F3A C8A F4A 114.0(8) . . ?
F3A C8A C9A 106.3(7) . . ?
F4A C8A C9A 110.8(7) . . ?
F3A C8A C7A 105.4(6) . . ?
F4A C8A C7A 104.1(7) . . ?
C9A C8A C7A 116.5(4) . . ?
F5A C9A F6A 110.2(7) . . ?
F5A C9A C8A 107.5(5) . . ?
F6A C9A C8A 110.7(5) . . ?
F5A C9A C9A 109.8(6) . 13_556 ?
F6A C9A C9A 104.9(6) . 13_556 ?
C8A C9A C9A 113.7(4) . 13_556 ?
F2B C7B F1B 124.0(8) . . ?
F2B C7B C8B 105.5(5) . . ?
F1B C7B C8B 106.9(5) . . ?
F2B C7B I1B 105.9(4) . . ?
F1B C7B I1B 107.7(4) . . ?
C8B C7B I1B 105.5(4) . . ?
F3B C8B F4B 104.6(8) . . ?
F3B C8B C9B 107.1(7) . . ?
F4B C8B C9B 108.2(7) . . ?
F3B C8B C7B 111.3(6) . . ?
F4B C8B C7B 109.6(6) . . ?
C9B C8B C7B 115.4(5) . . ?
F6B C9B F5B 111.0(11) . . ?
F6B C9B C8B 105.0(7) . . ?
F5B C9B C8B 107.0(7) . . ?
F6B C9B C9B 106.6(9) . 13_556 ?
F5B C9B C9B 112.6(9) . 13_556 ?
C8B C9B C9B 114.4(7) . 13_556 ?
C10A O3A H3A1 109.5 . . ?
O3A C10A C11A 110.5(14) . . ?
O3A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
O3A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C11B C10B H10C 110.1 . . ?
C11B C10B H10D 110.1 . . ?
H10C C10B H10D 108.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 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
O1 Na1 O1 C2 39.17(13) 3 . . . ?
O1 Na1 O1 C2 -68.36(11) 2 . . . ?
O2 Na1 O1 C2 133.93(13) . . . . ?
O2 Na1 O1 C2 98.2(2) 3 . . . ?
O2 Na1 O1 C2 -135.38(13) 2 . . . ?
N1 Na1 O1 C2 -14.60(11) . . . . ?
O1 Na1 O1 C3 -104.60(14) 3 . . . ?
O1 Na1 O1 C3 147.86(13) 2 . . . ?
O2 Na1 O1 C3 -9.84(12) . . . . ?
O2 Na1 O1 C3 -45.6(2) 3 . . . ?
O2 Na1 O1 C3 80.84(13) 2 . . . ?
N1 Na1 O1 C3 -158.37(13) . . . . ?
O1 Na1 O2 C5 -94.16(14) 3 . . . ?
O1 Na1 O2 C5 165.47(15) . . . . ?
O1 Na1 O2 C5 99.1(2) 2 . . . ?
O2 Na1 O2 C5 -28.18(14) 3 . . . ?
O2 Na1 O2 C5 66.86(12) 2 . . . ?
N1 Na1 O2 C5 -160.66(13) . . . . ?
O1 Na1 O2 C4 139.63(11) 3 . . . ?
O1 Na1 O2 C4 39.26(10) . . . . ?
O1 Na1 O2 C4 -27.1(2) 2 . . . ?
O2 Na1 O2 C4 -154.39(9) 3 . . . ?
O2 Na1 O2 C4 -59.36(12) 2 . . . ?
N1 Na1 O2 C4 73.12(11) . . . . ?
O1 Na1 N1 C1 -15.60(8) 3 . . 3 ?
O1 Na1 N1 C1 104.40(8) . . . 3 ?
O1 Na1 N1 C1 -135.60(8) 2 . . 3 ?
O2 Na1 N1 C1 70.35(8) . . . 3 ?
O2 Na1 N1 C1 -49.65(8) 3 . . 3 ?
O2 Na1 N1 C1 -169.65(8) 2 . . 3 ?
O1 Na1 N1 C1 104.40(9) 3 . . 2 ?
O1 Na1 N1 C1 -135.60(9) . . . 2 ?
O1 Na1 N1 C1 -15.60(9) 2 . . 2 ?
O2 Na1 N1 C1 -169.65(9) . . . 2 ?
O2 Na1 N1 C1 70.35(9) 3 . . 2 ?
O2 Na1 N1 C1 -49.65(9) 2 . . 2 ?
O1 Na1 N1 C1 -135.60(8) 3 . . . ?
O1 Na1 N1 C1 -15.60(8) . . . . ?
O1 Na1 N1 C1 104.40(8) 2 . . . ?
O2 Na1 N1 C1 -49.65(8) . . . . ?
O2 Na1 N1 C1 -169.65(8) 3 . . . ?
O2 Na1 N1 C1 70.35(8) 2 . . . ?
C1 N1 C1 C2 -75.7(3) 3 . . . ?
C1 N1 C1 C2 161.21(16) 2 . . . ?
Na1 N1 C1 C2 42.76(15) . . . . ?
C3 O1 C2 C1 -172.19(15) . . . . ?
Na1 O1 C2 C1 41.61(18) . . . . ?
N1 C1 C2 O1 -55.7(2) . . . . ?
C2 O1 C3 C4 -168.61(15) . . . . ?
Na1 O1 C3 C4 -20.84(18) . . . . ?
C5 O2 C4 C3 158.12(15) . . . . ?
Na1 O2 C4 C3 -67.58(14) . . . . ?
O1 C3 C4 O2 63.92(19) . . . . ?
C4 O2 C5 C6 70.4(2) . . . . ?
Na1 O2 C5 C6 -49.7(2) . . . . ?
C6 N2 C6 C5 -154.28(18) 2 . . . ?
C6 N2 C6 C5 79.5(3) 3 . . . ?
O2 C5 C6 N2 57.8(2) . . . . ?
F2A C7A C8A F3A -64.9(7) . . . . ?
F1A C7A C8A F3A -179.2(8) . . . . ?
I1A C7A C8A F3A 57.0(7) . . . . ?
F2A C7A C8A F4A 174.9(8) . . . . ?
F1A C7A C8A F4A 60.6(9) . . . . ?
I1A C7A C8A F4A -63.2(8) . . . . ?
F2A C7A C8A C9A 52.7(8) . . . . ?
F1A C7A C8A C9A -61.6(9) . . . . ?
I1A C7A C8A C9A 174.5(5) . . . . ?
F3A C8A C9A F5A 174.0(7) . . . . ?
F4A C8A C9A F5A -61.7(9) . . . . ?
C7A C8A C9A F5A 57.0(8) . . . . ?
F3A C8A C9A F6A 53.6(7) . . . . ?
F4A C8A C9A F6A 177.9(8) . . . . ?
C7A C8A C9A F6A -63.5(7) . . . . ?
F3A C8A C9A C9A -64.2(9) . . . 13_556 ?
F4A C8A C9A C9A 60.1(10) . . . 13_556 ?
C7A C8A C9A C9A 178.8(7) . . . 13_556 ?
F2B C7B C8B F3B 169.4(8) . . . . ?
F1B C7B C8B F3B -56.9(8) . . . . ?
I1B C7B C8B F3B 57.6(7) . . . . ?
F2B C7B C8B F4B 54.2(8) . . . . ?
F1B C7B C8B F4B -172.1(8) . . . . ?
I1B C7B C8B F4B -57.7(8) . . . . ?
F2B C7B C8B C9B -68.2(8) . . . . ?
F1B C7B C8B C9B 65.5(8) . . . . ?
I1B C7B C8B C9B 179.9(6) . . . . ?
F3B C8B C9B F6B -177.2(8) . . . . ?
F4B C8B C9B F6B -64.9(9) . . . . ?
C7B C8B C9B F6B 58.2(9) . . . . ?
F3B C8B C9B F5B 64.8(9) . . . . ?
F4B C8B C9B F5B 177.1(9) . . . . ?
C7B C8B C9B F5B -59.8(9) . . . . ?
F3B C8B C9B C9B -60.7(13) . . . 13_556 ?
F4B C8B C9B C9B 51.6(14) . . . 13_556 ?
C7B C8B C9B C9B 174.8(10) . . . 13_556 ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        33.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_vkb07
_database_code_depnum_ccdc_archive 'CCDC 1505915'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C8 F16 I2), 2(C18 H36 N2 NA O6 1+), 2(Br 1-)'
_chemical_formula_sum            'C60 H72 Br2 F48 I6 N4 Na2 O12'
_chemical_formula_weight         2920.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4362(12)
_cell_length_b                   11.5407(12)
_cell_length_c                   20.084(2)
_cell_angle_alpha                88.409(10)
_cell_angle_beta                 89.682(11)
_cell_angle_gamma                60.533(8)
_cell_volume                     2306.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      29.10
_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1398
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_T_max  0.6958

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device.    
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            67609
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         29.13
_reflns_number_total             12343
_reflns_number_gt                8049
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12343
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.49681(3) 0.50445(3) 0.127721(18) 0.01745(8) Uani 1 1 d . . .
Na1 Na 0.83351(13) -0.16606(13) -0.05030(7) 0.0171(3) Uani 1 1 d . . .
I1 I 0.57606(2) 0.64287(2) 0.248963(12) 0.01827(6) Uani 1 1 d . . .
F1 F 0.7237(2) 0.7616(2) 0.30448(12) 0.0418(7) Uani 1 1 d . . .
F2 F 0.7329(2) 0.6044(2) 0.36915(12) 0.0430(7) Uani 1 1 d . . .
F3 F 0.4541(3) 0.7686(3) 0.38905(12) 0.0474(7) Uani 1 1 d . . .
F4 F 0.4711(2) 0.9230(2) 0.33405(11) 0.0393(6) Uani 1 1 d . . .
F5 F 0.7019(2) 0.8448(2) 0.42688(12) 0.0369(6) Uani 1 1 d . . .
F6 F 0.6060(3) 0.7537(2) 0.48343(12) 0.0458(7) Uani 1 1 d . . .
F7 F 0.4845(2) 1.0789(2) 0.42218(10) 0.0262(5) Uani 1 1 d . . .
F8 F 0.3610(2) 0.9998(2) 0.46407(11) 0.0288(5) Uani 1 1 d . . .
C19 C 0.6509(4) 0.7083(4) 0.32979(19) 0.0229(9) Uani 1 1 d . . .
C20 C 0.5380(4) 0.8132(4) 0.37272(19) 0.0202(8) Uani 1 1 d . . .
C21 C 0.5855(4) 0.8479(4) 0.43709(18) 0.0201(8) Uani 1 1 d . . .
C22 C 0.4841(4) 0.9869(3) 0.46454(18) 0.0170(8) Uani 1 1 d . . .
I2 I 0.66155(2) 0.26409(2) 0.237181(12) 0.01642(6) Uani 1 1 d . . .
I3 I 0.72321(2) 0.45304(2) 0.756534(12) 0.01896(6) Uani 1 1 d . . .
F9 F 0.8804(2) 0.0222(2) 0.29825(11) 0.0293(5) Uani 1 1 d . . .
F10 F 0.6852(2) 0.0385(2) 0.31267(11) 0.0312(6) Uani 1 1 d . . .
F11 F 0.6197(2) 0.2510(2) 0.39685(10) 0.0259(5) Uani 1 1 d . . .
F12 F 0.7739(2) 0.0509(2) 0.42612(11) 0.0298(5) Uani 1 1 d . . .
F13 F 0.9706(2) 0.0994(2) 0.40289(12) 0.0393(6) Uani 1 1 d . . .
F14 F 0.8397(3) 0.2889(2) 0.35263(11) 0.0380(6) Uani 1 1 d . . .
F15 F 0.7118(2) 0.3993(2) 0.45938(12) 0.0349(6) Uani 1 1 d . . .
F16 F 0.7863(2) 0.2116(2) 0.51431(11) 0.0362(6) Uani 1 1 d . . .
F17 F 1.0343(2) 0.1703(2) 0.51600(12) 0.0381(6) Uani 1 1 d . . .
F18 F 0.9868(2) 0.3298(2) 0.44375(11) 0.0319(6) Uani 1 1 d . . .
F19 F 0.8322(2) 0.5141(2) 0.52607(12) 0.0361(6) Uani 1 1 d . . .
F20 F 1.0282(2) 0.3788(2) 0.56736(11) 0.0334(6) Uani 1 1 d . . .
F21 F 0.8997(3) 0.2433(2) 0.63289(11) 0.0385(6) Uani 1 1 d . . .
F22 F 0.7131(2) 0.4190(2) 0.60160(11) 0.0336(6) Uani 1 1 d . . .
F23 F 0.8224(3) 0.5700(3) 0.65729(13) 0.0480(7) Uani 1 1 d . . .
F24 F 0.9816(2) 0.3841(3) 0.69846(12) 0.0534(8) Uani 1 1 d . . .
C23 C 0.7509(4) 0.1084(4) 0.31300(19) 0.0225(9) Uani 1 1 d . . .
C24 C 0.7461(4) 0.1548(4) 0.38444(18) 0.0203(8) Uani 1 1 d . . .
C25 C 0.8447(4) 0.2051(4) 0.40122(19) 0.0228(9) Uani 1 1 d . . .
C26 C 0.8187(4) 0.2752(4) 0.46851(19) 0.0207(9) Uani 1 1 d . . .
C27 C 0.9356(4) 0.2927(4) 0.49437(19) 0.0243(9) Uani 1 1 d . . .
C28 C 0.9110(4) 0.3868(4) 0.5523(2) 0.0230(9) Uani 1 1 d . . .
C29 C 0.8430(4) 0.3745(4) 0.61569(19) 0.0199(8) Uani 1 1 d . . .
C30 C 0.8543(4) 0.4431(4) 0.6771(2) 0.0287(10) Uani 1 1 d . . .
N1 N 0.8351(3) -0.1707(3) 0.08686(14) 0.0120(6) Uani 1 1 d . . .
N2 N 0.8340(3) -0.1631(3) -0.21107(14) 0.0147(6) Uani 1 1 d . . .
O1 O 0.7452(2) 0.0555(2) 0.00029(11) 0.0151(5) Uani 1 1 d . . .
O2 O 0.8760(2) 0.0087(2) -0.12095(11) 0.0157(5) Uani 1 1 d . . .
O3 O 0.6140(2) -0.1197(2) -0.12105(11) 0.0160(5) Uani 1 1 d . . .
O4 O 0.6955(2) -0.2545(2) 0.00272(11) 0.0139(5) Uani 1 1 d . . .
O5 O 1.0587(2) -0.3043(2) 0.00246(12) 0.0152(5) Uani 1 1 d . . .
O6 O 1.0078(2) -0.3823(2) -0.11925(12) 0.0163(5) Uani 1 1 d . . .
C1 C 0.7483(3) -0.0345(3) 0.10906(17) 0.0150(8) Uani 1 1 d . . .
H1A H 0.7670 -0.0298 0.1567 0.018 Uiso 1 1 calc R . .
H1B H 0.6532 -0.0123 0.1049 0.018 Uiso 1 1 calc R . .
C2 C 0.7690(4) 0.0670(3) 0.06924(17) 0.0171(8) Uani 1 1 d . . .
H2A H 0.7060 0.1578 0.0842 0.020 Uiso 1 1 calc R . .
H2B H 0.8619 0.0502 0.0757 0.020 Uiso 1 1 calc R . .
C3 C 0.7461(4) 0.1601(3) -0.03901(17) 0.0153(8) Uani 1 1 d . . .
H3A H 0.8252 0.1689 -0.0272 0.018 Uiso 1 1 calc R . .
H3B H 0.6641 0.2457 -0.0305 0.018 Uiso 1 1 calc R . .
C4 C 0.7513(3) 0.1276(3) -0.11019(18) 0.0174(8) Uani 1 1 d . . .
H4A H 0.6751 0.1135 -0.1215 0.021 Uiso 1 1 calc R . .
H4B H 0.7453 0.2016 -0.1388 0.021 Uiso 1 1 calc R . .
C5 C 0.9178(4) -0.0073(4) -0.18871(17) 0.0176(8) Uani 1 1 d . . .
H5A H 1.0125 -0.0791 -0.1908 0.021 Uiso 1 1 calc R . .
H5B H 0.9137 0.0761 -0.2056 0.021 Uiso 1 1 calc R . .
C6 C 0.8328(3) -0.0407(3) -0.23397(17) 0.0160(8) Uani 1 1 d . . .
H6A H 0.7392 0.0339 -0.2348 0.019 Uiso 1 1 calc R . .
H6B H 0.8678 -0.0518 -0.2799 0.019 Uiso 1 1 calc R . .
C7 C 0.7134(3) -0.1654(3) -0.23245(18) 0.0159(8) Uani 1 1 d . . .
H7A H 0.7305 -0.2583 -0.2300 0.019 Uiso 1 1 calc R . .
H7B H 0.6931 -0.1336 -0.2795 0.019 Uiso 1 1 calc R . .
C8 C 0.5931(3) -0.0798(3) -0.19029(18) 0.0173(8) Uani 1 1 d . . .
H8A H 0.5726 0.0140 -0.1950 0.021 Uiso 1 1 calc R . .
H8B H 0.5144 -0.0846 -0.2070 0.021 Uiso 1 1 calc R . .
C9 C 0.6183(3) -0.2447(3) -0.10782(18) 0.0172(8) Uani 1 1 d . . .
H9A H 0.7080 -0.3192 -0.1186 0.021 Uiso 1 1 calc R . .
H9B H 0.5504 -0.2510 -0.1355 0.021 Uiso 1 1 calc R . .
C10 C 0.5896(3) -0.2517(3) -0.03583(17) 0.0145(8) Uani 1 1 d . . .
H10A H 0.5029 -0.1733 -0.0245 0.017 Uiso 1 1 calc R . .
H10B H 0.5832 -0.3330 -0.0260 0.017 Uiso 1 1 calc R . .
C11 C 0.6606(3) -0.2358(3) 0.07153(16) 0.0143(8) Uani 1 1 d . . .
H11A H 0.6315 -0.2997 0.0872 0.017 Uiso 1 1 calc R . .
H11B H 0.5858 -0.1444 0.0781 0.017 Uiso 1 1 calc R . .
C12 C 0.7827(3) -0.2582(3) 0.11003(17) 0.0160(8) Uani 1 1 d . . .
H12A H 0.7597 -0.2428 0.1577 0.019 Uiso 1 1 calc R . .
H12B H 0.8539 -0.3521 0.1059 0.019 Uiso 1 1 calc R . .
C13 C 0.9732(3) -0.2211(3) 0.10969(18) 0.0168(8) Uani 1 1 d . . .
H13A H 0.9797 -0.2461 0.1576 0.020 Uiso 1 1 calc R . .
H13B H 0.9963 -0.1492 0.1047 0.020 Uiso 1 1 calc R . .
C14 C 1.0739(3) -0.3403(3) 0.07203(17) 0.0148(8) Uani 1 1 d . . .
H14A H 1.1662 -0.3669 0.0871 0.018 Uiso 1 1 calc R . .
H14B H 1.0579 -0.4163 0.0802 0.018 Uiso 1 1 calc R . .
C15 C 1.1622(3) -0.4062(3) -0.03487(17) 0.0160(8) Uani 1 1 d . . .
H15A H 1.1711 -0.4936 -0.0219 0.019 Uiso 1 1 calc R . .
H15B H 1.2489 -0.4097 -0.0257 0.019 Uiso 1 1 calc R . .
C16 C 1.1281(3) -0.3773(3) -0.10723(17) 0.0159(8) Uani 1 1 d . . .
H16A H 1.1147 -0.2881 -0.1199 0.019 Uiso 1 1 calc R . .
H16B H 1.2021 -0.4441 -0.1342 0.019 Uiso 1 1 calc R . .
C17 C 0.9901(4) -0.4018(3) -0.18688(17) 0.0175(8) Uani 1 1 d . . .
H17A H 0.9169 -0.4238 -0.1902 0.021 Uiso 1 1 calc R . .
H17B H 1.0735 -0.4788 -0.2028 0.021 Uiso 1 1 calc R . .
C18 C 0.9565(3) -0.2814(3) -0.23215(17) 0.0154(8) Uani 1 1 d . . .
H18A H 1.0323 -0.2630 -0.2317 0.018 Uiso 1 1 calc R . .
H18B H 0.9442 -0.3015 -0.2784 0.018 Uiso 1 1 calc R . .


_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
Na1 O4 2.485(2) . ?
Na1 O1 2.487(3) . ?
Na1 O5 2.489(3) . ?
Na1 O2 2.667(3) . ?
Na1 O3 2.699(3) . ?
Na1 O6 2.717(3) . ?
Na1 N1 2.754(3) . ?
I1 C19 2.158(4) . ?
F1 C19 1.346(4) . ?
F2 C19 1.339(4) . ?
F3 C20 1.329(4) . ?
F4 C20 1.339(4) . ?
F5 C21 1.329(4) . ?
F6 C21 1.341(4) . ?
F7 C22 1.343(4) . ?
F8 C22 1.341(4) . ?
C19 C20 1.543(5) . ?
C20 C21 1.542(5) . ?
C21 C22 1.561(5) . ?
C22 C22 1.546(7) 2_676 ?
I2 C23 2.156(4) . ?
I3 C30 2.150(4) . ?
F9 C23 1.353(4) . ?
F10 C23 1.346(4) . ?
F11 C24 1.348(4) . ?
F12 C24 1.346(4) . ?
F13 C25 1.354(4) . ?
F14 C25 1.336(4) . ?
F15 C26 1.359(4) . ?
F16 C26 1.323(4) . ?
F17 C27 1.364(4) . ?
F18 C27 1.332(4) . ?
F19 C28 1.381(4) . ?
F20 C28 1.333(4) . ?
F21 C29 1.356(4) . ?
F22 C29 1.340(4) . ?
F23 C30 1.371(5) . ?
F24 C30 1.335(4) . ?
C23 C24 1.537(5) . ?
C24 C25 1.543(5) . ?
C25 C26 1.546(5) . ?
C26 C27 1.542(5) . ?
C27 C28 1.542(5) . ?
C28 C29 1.527(5) . ?
C29 C30 1.524(5) . ?
N1 C13 1.461(4) . ?
N1 C1 1.467(4) . ?
N1 C12 1.470(4) . ?
N2 C7 1.461(4) . ?
N2 C18 1.466(4) . ?
N2 C6 1.467(4) . ?
O1 C3 1.428(4) . ?
O1 C2 1.435(4) . ?
O2 C5 1.426(4) . ?
O2 C4 1.432(4) . ?
O3 C9 1.436(4) . ?
O3 C8 1.436(4) . ?
O4 C10 1.427(4) . ?
O4 C11 1.429(4) . ?
O5 C15 1.420(4) . ?
O5 C14 1.433(4) . ?
O6 C17 1.415(4) . ?
O6 C16 1.426(4) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.482(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.490(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.492(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Na1 O1 102.92(9) . . ?
O4 Na1 O5 103.41(9) . . ?
O1 Na1 O5 104.33(9) . . ?
O4 Na1 O2 155.51(9) . . ?
O1 Na1 O2 65.02(8) . . ?
O5 Na1 O2 100.35(8) . . ?
O4 Na1 O3 65.30(8) . . ?
O1 Na1 O3 99.05(8) . . ?
O5 Na1 O3 155.94(9) . . ?
O2 Na1 O3 94.55(8) . . ?
O4 Na1 O6 99.79(8) . . ?
O1 Na1 O6 156.62(9) . . ?
O5 Na1 O6 64.60(8) . . ?
O2 Na1 O6 95.67(8) . . ?
O3 Na1 O6 95.36(8) . . ?
O4 Na1 N1 65.04(8) . . ?
O1 Na1 N1 65.20(8) . . ?
O5 Na1 N1 65.11(8) . . ?
O2 Na1 N1 121.51(9) . . ?
O3 Na1 N1 121.76(9) . . ?
O6 Na1 N1 121.22(9) . . ?
F2 C19 F1 107.3(3) . . ?
F2 C19 C20 108.7(3) . . ?
F1 C19 C20 108.5(3) . . ?
F2 C19 I1 110.2(2) . . ?
F1 C19 I1 108.9(2) . . ?
C20 C19 I1 113.1(2) . . ?
F3 C20 F4 108.1(3) . . ?
F3 C20 C21 108.5(3) . . ?
F4 C20 C21 109.7(3) . . ?
F3 C20 C19 108.4(3) . . ?
F4 C20 C19 106.8(3) . . ?
C21 C20 C19 115.2(3) . . ?
F5 C21 F6 107.8(3) . . ?
F5 C21 C20 110.0(3) . . ?
F6 C21 C20 107.7(3) . . ?
F5 C21 C22 108.2(3) . . ?
F6 C21 C22 108.9(3) . . ?
C20 C21 C22 114.1(3) . . ?
F8 C22 F7 108.5(3) . . ?
F8 C22 C22 108.8(4) . 2_676 ?
F7 C22 C22 108.7(3) . 2_676 ?
F8 C22 C21 108.6(3) . . ?
F7 C22 C21 107.0(3) . . ?
C22 C22 C21 115.1(4) 2_676 . ?
F10 C23 F9 106.6(3) . . ?
F10 C23 C24 107.3(3) . . ?
F9 C23 C24 108.3(3) . . ?
F10 C23 I2 107.8(2) . . ?
F9 C23 I2 110.5(2) . . ?
C24 C23 I2 115.8(2) . . ?
F12 C24 F11 107.5(3) . . ?
F12 C24 C23 107.6(3) . . ?
F11 C24 C23 108.5(3) . . ?
F12 C24 C25 107.4(3) . . ?
F11 C24 C25 109.2(3) . . ?
C23 C24 C25 116.3(3) . . ?
F14 C25 F13 107.6(3) . . ?
F14 C25 C24 109.2(3) . . ?
F13 C25 C24 108.2(3) . . ?
F14 C25 C26 108.9(3) . . ?
F13 C25 C26 108.1(3) . . ?
C24 C25 C26 114.6(3) . . ?
F16 C26 F15 107.9(3) . . ?
F16 C26 C27 109.7(3) . . ?
F15 C26 C27 106.8(3) . . ?
F16 C26 C25 110.2(3) . . ?
F15 C26 C25 107.1(3) . . ?
C27 C26 C25 114.8(3) . . ?
F18 C27 F17 106.5(3) . . ?
F18 C27 C26 109.2(3) . . ?
F17 C27 C26 107.1(3) . . ?
F18 C27 C28 108.2(3) . . ?
F17 C27 C28 105.8(3) . . ?
C26 C27 C28 119.3(3) . . ?
F20 C28 F19 105.3(3) . . ?
F20 C28 C29 110.1(3) . . ?
F19 C28 C29 107.3(3) . . ?
F20 C28 C27 107.5(3) . . ?
F19 C28 C27 105.7(3) . . ?
C29 C28 C27 120.0(3) . . ?
F22 C29 F21 107.8(3) . . ?
F22 C29 C30 109.4(3) . . ?
F21 C29 C30 106.1(3) . . ?
F22 C29 C28 108.2(3) . . ?
F21 C29 C28 107.8(3) . . ?
C30 C29 C28 117.2(3) . . ?
F24 C30 F23 106.1(3) . . ?
F24 C30 C29 110.1(3) . . ?
F23 C30 C29 107.0(3) . . ?
F24 C30 I3 110.6(3) . . ?
F23 C30 I3 108.9(2) . . ?
C29 C30 I3 113.7(2) . . ?
C13 N1 C1 110.7(3) . . ?
C13 N1 C12 111.2(3) . . ?
C1 N1 C12 110.4(3) . . ?
C13 N1 Na1 108.2(2) . . ?
C1 N1 Na1 108.3(2) . . ?
C12 N1 Na1 107.90(19) . . ?
C7 N2 C18 111.6(3) . . ?
C7 N2 C6 111.7(3) . . ?
C18 N2 C6 111.1(3) . . ?
C3 O1 C2 110.8(2) . . ?
C3 O1 Na1 118.06(19) . . ?
C2 O1 Na1 121.10(19) . . ?
C5 O2 C4 113.6(3) . . ?
C5 O2 Na1 124.36(19) . . ?
C4 O2 Na1 99.80(19) . . ?
C9 O3 C8 113.0(3) . . ?
C9 O3 Na1 98.58(18) . . ?
C8 O3 Na1 124.10(18) . . ?
C10 O4 C11 110.9(2) . . ?
C10 O4 Na1 117.90(18) . . ?
C11 O4 Na1 121.71(18) . . ?
C15 O5 C14 110.8(2) . . ?
C15 O5 Na1 118.9(2) . . ?
C14 O5 Na1 121.73(19) . . ?
C17 O6 C16 113.1(3) . . ?
C17 O6 Na1 124.10(19) . . ?
C16 O6 Na1 99.00(18) . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C1 108.1(3) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.4(3) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 107.9(3) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 113.4(3) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 111.4(3) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 112.4(3) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O3 C8 C7 112.8(3) . . ?
O3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
O3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O3 C9 C10 107.9(3) . . ?
O3 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O4 C10 C9 108.9(3) . . ?
O4 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O4 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 C12 107.8(3) . . ?
O4 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
N1 C12 C11 112.8(3) . . ?
N1 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 C14 113.1(3) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O5 C14 C13 108.2(3) . . ?
O5 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C16 108.9(3) . . ?
O5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 C15 108.2(3) . . ?
O6 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O6 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O6 C17 C18 113.6(3) . . ?
O6 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
O6 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N2 C18 C17 111.7(3) . . ?
N2 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?

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
F2 C19 C20 F3 -73.3(4) . . . . ?
F1 C19 C20 F3 170.4(3) . . . . ?
I1 C19 C20 F3 49.5(4) . . . . ?
F2 C19 C20 F4 170.5(3) . . . . ?
F1 C19 C20 F4 54.2(4) . . . . ?
I1 C19 C20 F4 -66.7(3) . . . . ?
F2 C19 C20 C21 48.5(4) . . . . ?
F1 C19 C20 C21 -67.9(4) . . . . ?
I1 C19 C20 C21 171.2(2) . . . . ?
F3 C20 C21 F5 157.0(3) . . . . ?
F4 C20 C21 F5 -85.1(4) . . . . ?
C19 C20 C21 F5 35.4(4) . . . . ?
F3 C20 C21 F6 39.8(4) . . . . ?
F4 C20 C21 F6 157.6(3) . . . . ?
C19 C20 C21 F6 -81.9(4) . . . . ?
F3 C20 C21 C22 -81.2(4) . . . . ?
F4 C20 C21 C22 36.6(4) . . . . ?
C19 C20 C21 C22 157.1(3) . . . . ?
F5 C21 C22 F8 169.4(3) . . . . ?
F6 C21 C22 F8 -73.7(4) . . . . ?
C20 C21 C22 F8 46.6(4) . . . . ?
F5 C21 C22 F7 52.5(4) . . . . ?
F6 C21 C22 F7 169.4(3) . . . . ?
C20 C21 C22 F7 -70.3(4) . . . . ?
F5 C21 C22 C22 -68.4(5) . . . 2_676 ?
F6 C21 C22 C22 48.5(5) . . . 2_676 ?
C20 C21 C22 C22 168.8(3) . . . 2_676 ?
F10 C23 C24 F12 44.3(4) . . . . ?
F9 C23 C24 F12 -70.4(3) . . . . ?
I2 C23 C24 F12 164.8(2) . . . . ?
F10 C23 C24 F11 -71.7(4) . . . . ?
F9 C23 C24 F11 173.6(3) . . . . ?
I2 C23 C24 F11 48.8(3) . . . . ?
F10 C23 C24 C25 164.8(3) . . . . ?
F9 C23 C24 C25 50.0(4) . . . . ?
I2 C23 C24 C25 -74.8(4) . . . . ?
F12 C24 C25 F14 167.1(3) . . . . ?
F11 C24 C25 F14 -76.6(4) . . . . ?
C23 C24 C25 F14 46.6(4) . . . . ?
F12 C24 C25 F13 50.2(4) . . . . ?
F11 C24 C25 F13 166.5(3) . . . . ?
C23 C24 C25 F13 -70.3(4) . . . . ?
F12 C24 C25 C26 -70.5(4) . . . . ?
F11 C24 C25 C26 45.8(4) . . . . ?
C23 C24 C25 C26 169.0(3) . . . . ?
F14 C25 C26 F16 162.8(3) . . . . ?
F13 C25 C26 F16 -80.5(4) . . . . ?
C24 C25 C26 F16 40.3(4) . . . . ?
F14 C25 C26 F15 45.6(4) . . . . ?
F13 C25 C26 F15 162.3(3) . . . . ?
C24 C25 C26 F15 -76.9(4) . . . . ?
F14 C25 C26 C27 -72.8(4) . . . . ?
F13 C25 C26 C27 43.9(4) . . . . ?
C24 C25 C26 C27 164.7(3) . . . . ?
F16 C26 C27 F18 166.6(3) . . . . ?
F15 C26 C27 F18 -76.8(4) . . . . ?
C25 C26 C27 F18 41.8(4) . . . . ?
F16 C26 C27 F17 51.6(4) . . . . ?
F15 C26 C27 F17 168.3(3) . . . . ?
C25 C26 C27 F17 -73.1(4) . . . . ?
F16 C26 C27 C28 -68.4(4) . . . . ?
F15 C26 C27 C28 48.3(4) . . . . ?
C25 C26 C27 C28 166.9(3) . . . . ?
F18 C27 C28 F20 -57.8(4) . . . . ?
F17 C27 C28 F20 56.0(4) . . . . ?
C26 C27 C28 F20 176.7(3) . . . . ?
F18 C27 C28 F19 54.3(4) . . . . ?
F17 C27 C28 F19 168.1(3) . . . . ?
C26 C27 C28 F19 -71.2(4) . . . . ?
F18 C27 C28 C29 175.6(3) . . . . ?
F17 C27 C28 C29 -70.6(4) . . . . ?
C26 C27 C28 C29 50.1(5) . . . . ?
F20 C28 C29 F22 163.1(3) . . . . ?
F19 C28 C29 F22 49.1(4) . . . . ?
C27 C28 C29 F22 -71.4(4) . . . . ?
F20 C28 C29 F21 -80.6(4) . . . . ?
F19 C28 C29 F21 165.4(3) . . . . ?
C27 C28 C29 F21 44.9(4) . . . . ?
F20 C28 C29 C30 38.9(5) . . . . ?
F19 C28 C29 C30 -75.2(4) . . . . ?
C27 C28 C29 C30 164.3(3) . . . . ?
F22 C29 C30 F24 169.4(3) . . . . ?
F21 C29 C30 F24 53.4(4) . . . . ?
C28 C29 C30 F24 -66.9(4) . . . . ?
F22 C29 C30 F23 -75.7(4) . . . . ?
F21 C29 C30 F23 168.3(3) . . . . ?
C28 C29 C30 F23 47.9(4) . . . . ?
F22 C29 C30 I3 44.7(4) . . . . ?
F21 C29 C30 I3 -71.3(3) . . . . ?
C28 C29 C30 I3 168.3(3) . . . . ?
O4 Na1 N1 C13 136.2(2) . . . . ?
O1 Na1 N1 C13 -104.7(2) . . . . ?
O5 Na1 N1 C13 16.31(19) . . . . ?
O2 Na1 N1 C13 -70.7(2) . . . . ?
O3 Na1 N1 C13 170.03(18) . . . . ?
O6 Na1 N1 C13 49.8(2) . . . . ?
O4 Na1 N1 C1 -103.7(2) . . . . ?
O1 Na1 N1 C1 15.40(18) . . . . ?
O5 Na1 N1 C1 136.4(2) . . . . ?
O2 Na1 N1 C1 49.4(2) . . . . ?
O3 Na1 N1 C1 -69.9(2) . . . . ?
O6 Na1 N1 C1 169.87(18) . . . . ?
O4 Na1 N1 C12 15.81(19) . . . . ?
O1 Na1 N1 C12 134.9(2) . . . . ?
O5 Na1 N1 C12 -104.1(2) . . . . ?
O2 Na1 N1 C12 168.94(19) . . . . ?
O3 Na1 N1 C12 49.7(2) . . . . ?
O6 Na1 N1 C12 -70.6(2) . . . . ?
O4 Na1 O1 C3 -148.2(2) . . . . ?
O5 Na1 O1 C3 104.1(2) . . . . ?
O2 Na1 O1 C3 9.2(2) . . . . ?
O3 Na1 O1 C3 -81.6(2) . . . . ?
O6 Na1 O1 C3 45.8(3) . . . . ?
N1 Na1 O1 C3 157.5(2) . . . . ?
O4 Na1 O1 C2 69.6(2) . . . . ?
O5 Na1 O1 C2 -38.1(2) . . . . ?
O2 Na1 O1 C2 -133.0(2) . . . . ?
O3 Na1 O1 C2 136.2(2) . . . . ?
O6 Na1 O1 C2 -96.4(3) . . . . ?
N1 Na1 O1 C2 15.3(2) . . . . ?
O4 Na1 O2 C5 -101.7(3) . . . . ?
O1 Na1 O2 C5 -166.4(2) . . . . ?
O5 Na1 O2 C5 92.5(2) . . . . ?
O3 Na1 O2 C5 -68.5(2) . . . . ?
O6 Na1 O2 C5 27.4(2) . . . . ?
N1 Na1 O2 C5 159.6(2) . . . . ?
O4 Na1 O2 C4 25.9(3) . . . . ?
O1 Na1 O2 C4 -38.73(18) . . . . ?
O5 Na1 O2 C4 -139.83(19) . . . . ?
O3 Na1 O2 C4 59.15(19) . . . . ?
O6 Na1 O2 C4 155.00(18) . . . . ?
N1 Na1 O2 C4 -72.8(2) . . . . ?
O4 Na1 O3 C9 -38.80(18) . . . . ?
O1 Na1 O3 C9 -138.93(18) . . . . ?
O5 Na1 O3 C9 27.4(3) . . . . ?
O2 Na1 O3 C9 155.67(18) . . . . ?
O6 Na1 O3 C9 59.53(18) . . . . ?
N1 Na1 O3 C9 -72.6(2) . . . . ?
O4 Na1 O3 C8 -164.2(2) . . . . ?
O1 Na1 O3 C8 95.7(2) . . . . ?
O5 Na1 O3 C8 -98.0(3) . . . . ?
O2 Na1 O3 C8 30.3(2) . . . . ?
O6 Na1 O3 C8 -65.9(2) . . . . ?
N1 Na1 O3 C8 162.0(2) . . . . ?
O1 Na1 O4 C10 103.4(2) . . . . ?
O5 Na1 O4 C10 -148.2(2) . . . . ?
O2 Na1 O4 C10 46.2(3) . . . . ?
O3 Na1 O4 C10 9.2(2) . . . . ?
O6 Na1 O4 C10 -82.2(2) . . . . ?
N1 Na1 O4 C10 157.8(2) . . . . ?
O1 Na1 O4 C11 -39.8(2) . . . . ?
O5 Na1 O4 C11 68.6(2) . . . . ?
O2 Na1 O4 C11 -97.0(3) . . . . ?
O3 Na1 O4 C11 -134.0(2) . . . . ?
O6 Na1 O4 C11 134.6(2) . . . . ?
N1 Na1 O4 C11 14.6(2) . . . . ?
O4 Na1 O5 C15 104.5(2) . . . . ?
O1 Na1 O5 C15 -148.1(2) . . . . ?
O2 Na1 O5 C15 -81.5(2) . . . . ?
O3 Na1 O5 C15 45.8(3) . . . . ?
O6 Na1 O5 C15 9.9(2) . . . . ?
N1 Na1 O5 C15 158.4(2) . . . . ?
O4 Na1 O5 C14 -40.4(2) . . . . ?
O1 Na1 O5 C14 66.9(2) . . . . ?
O2 Na1 O5 C14 133.6(2) . . . . ?
O3 Na1 O5 C14 -99.1(3) . . . . ?
O6 Na1 O5 C14 -135.0(2) . . . . ?
N1 Na1 O5 C14 13.5(2) . . . . ?
O4 Na1 O6 C17 94.8(2) . . . . ?
O1 Na1 O6 C17 -98.9(3) . . . . ?
O5 Na1 O6 C17 -164.9(2) . . . . ?
O2 Na1 O6 C17 -66.1(2) . . . . ?
O3 Na1 O6 C17 29.0(2) . . . . ?
N1 Na1 O6 C17 161.5(2) . . . . ?
O4 Na1 O6 C16 -139.21(19) . . . . ?
O1 Na1 O6 C16 27.0(3) . . . . ?
O5 Na1 O6 C16 -38.93(18) . . . . ?
O2 Na1 O6 C16 59.85(19) . . . . ?
O3 Na1 O6 C16 154.98(18) . . . . ?
N1 Na1 O6 C16 -72.6(2) . . . . ?
C13 N1 C1 C2 75.2(4) . . . . ?
C12 N1 C1 C2 -161.2(3) . . . . ?
Na1 N1 C1 C2 -43.3(3) . . . . ?
C3 O1 C2 C1 172.5(3) . . . . ?
Na1 O1 C2 C1 -42.9(3) . . . . ?
N1 C1 C2 O1 57.1(4) . . . . ?
C2 O1 C3 C4 167.7(3) . . . . ?
Na1 O1 C3 C4 21.8(3) . . . . ?
C5 O2 C4 C3 -157.8(3) . . . . ?
Na1 O2 C4 C3 67.7(3) . . . . ?
O1 C3 C4 O2 -63.9(3) . . . . ?
C4 O2 C5 C6 -71.2(4) . . . . ?
Na1 O2 C5 C6 50.4(4) . . . . ?
C7 N2 C6 C5 154.2(3) . . . . ?
C18 N2 C6 C5 -80.5(3) . . . . ?
O2 C5 C6 N2 -58.1(4) . . . . ?
C18 N2 C7 C8 157.0(3) . . . . ?
C6 N2 C7 C8 -77.9(4) . . . . ?
C9 O3 C8 C7 -70.2(3) . . . . ?
Na1 O3 C8 C7 48.7(3) . . . . ?
N2 C7 C8 O3 -59.0(4) . . . . ?
C8 O3 C9 C10 -159.5(3) . . . . ?
Na1 O3 C9 C10 67.7(2) . . . . ?
C11 O4 C10 C9 168.9(3) . . . . ?
Na1 O4 C10 C9 22.0(3) . . . . ?
O3 C9 C10 O4 -65.0(3) . . . . ?
C10 O4 C11 C12 172.5(3) . . . . ?
Na1 O4 C11 C12 -42.0(3) . . . . ?
C13 N1 C12 C11 -162.2(3) . . . . ?
C1 N1 C12 C11 74.5(3) . . . . ?
Na1 N1 C12 C11 -43.8(3) . . . . ?
O4 C11 C12 N1 56.9(4) . . . . ?
C1 N1 C13 C14 -162.3(3) . . . . ?
C12 N1 C13 C14 74.6(4) . . . . ?
Na1 N1 C13 C14 -43.7(3) . . . . ?
C15 O5 C14 C13 172.3(3) . . . . ?
Na1 O5 C14 C13 -40.3(3) . . . . ?
N1 C13 C14 O5 55.9(4) . . . . ?
C14 O5 C15 C16 169.0(3) . . . . ?
Na1 O5 C15 C16 20.6(3) . . . . ?
C17 O6 C16 C15 -159.7(3) . . . . ?
Na1 O6 C16 C15 67.1(3) . . . . ?
O5 C15 C16 O6 -63.5(3) . . . . ?
C16 O6 C17 C18 -70.8(3) . . . . ?
Na1 O6 C17 C18 48.8(3) . . . . ?
C7 N2 C18 C17 -79.1(3) . . . . ?
C6 N2 C18 C17 155.5(3) . . . . ?
O6 C17 C18 N2 -58.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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_vkb02
_database_code_depnum_ccdc_archive 'CCDC 1505916'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 NA 1+, I 1-), 3(C6 F12 I2), C2 H6 0'
_chemical_formula_sum            'C56 H78 F36 I8 N4 Na2 O13'
_chemical_formula_weight         2760.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   20.224(2)
_cell_length_b                   11.5766(9)
_cell_length_c                   38.451(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.478(9)
_cell_angle_gamma                90.00
_cell_volume                     8822.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.17
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.5769

_exptl_special_details           
; 
The material contained hexagonal plate with corrugated surface, never 
estinguishing in polaryzed light. The diffraction pattern of these kind
of crystals showed were clearly that they were multi-twinned. A second, less
frequent, thinner plate clearly estinguishing in polaryzed light were also
twinned but with component easely separable by cutting. We collected data 
on a crystal apparently not twinned. The temperature of data collection was
fixed at 150 K because with suspect a phase transition at lower temperature.
The temperature was controlled by a Bruker KRYOFLEX low temperature device.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            75607
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         30.55
_reflns_number_total             13172
_reflns_number_gt                10265
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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.

The structure contains two independent molecules of diiodoperfluorohexane
and one of ethanol; all these are disordered and the complete definition 
of the chain lying around the twofold axis was very difficult.
The refinement was also very laborious and required a number of restraints 
both on geometric parameters and ADPs. Moreover it was evident, from the 
second term of the weighting scheme, from the large, positive disagreement 
(Fₒ²-Fc²)/esd) that the crystal used was a twin also if the second 
component was very smaller than the main one. 
In the last cycles of least-squares we omitted from the refinement the 50
intensities with the higher disagreement (all with Fₒ²-Fc²)/esd > 5).
Notwithstanding we are confident that our refinement give all the 
meaningfull information accurately. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+197.2296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13172
_refine_ls_number_parameters     796
_refine_ls_number_restraints     1562
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.477671(19) 0.50131(3) 0.437365(10) 0.02112(9) Uani 1 1 d . . .
Na1 Na 0.15709(12) 0.5000(2) 0.47370(7) 0.0216(5) Uani 1 1 d . . .
O1 O 0.2774(2) 0.5287(3) 0.50142(12) 0.0193(8) Uani 1 1 d . . .
O2 O 0.2260(2) 0.6318(4) 0.43627(12) 0.0213(9) Uani 1 1 d . . .
O3 O 0.1667(2) 0.3081(4) 0.43606(12) 0.0237(9) Uani 1 1 d . . .
O4 O 0.1267(2) 0.3203(3) 0.50162(12) 0.0187(8) Uani 1 1 d . . .
O5 O 0.09739(19) 0.6499(4) 0.50105(12) 0.0194(8) Uani 1 1 d . . .
O6 O 0.0334(2) 0.5582(4) 0.43588(12) 0.0225(9) Uani 1 1 d . . .
N1 N 0.1848(2) 0.5008(4) 0.54672(13) 0.0177(9) Uani 1 1 d . . .
N2 N 0.1239(2) 0.4990(5) 0.38730(14) 0.0208(10) Uani 1 1 d . . .
C1 C 0.2573(3) 0.4834(5) 0.55900(16) 0.0190(11) Uani 1 1 d . . .
H1A H 0.2680 0.4006 0.5568 0.023 Uiso 1 1 calc R . .
H1B H 0.2698 0.5044 0.5844 0.023 Uiso 1 1 calc R . .
C2 C 0.2989(3) 0.5542(5) 0.53842(17) 0.0214(12) Uani 1 1 d . . .
H2A H 0.2929 0.6375 0.5427 0.026 Uiso 1 1 calc R . .
H2B H 0.3473 0.5351 0.5462 0.026 Uiso 1 1 calc R . .
C3 C 0.3200(3) 0.5847(6) 0.48114(18) 0.0227(12) Uani 1 1 d . . .
H3A H 0.3655 0.5496 0.4863 0.027 Uiso 1 1 calc R . .
H3B H 0.3243 0.6677 0.4874 0.027 Uiso 1 1 calc R . .
C4 C 0.2891(3) 0.5708(6) 0.44262(18) 0.0246(13) Uani 1 1 d . . .
H4A H 0.3194 0.6031 0.4278 0.030 Uiso 1 1 calc R . .
H4B H 0.2816 0.4879 0.4367 0.030 Uiso 1 1 calc R . .
C5 C 0.2037(3) 0.6635(6) 0.39995(18) 0.0266(13) Uani 1 1 d . . .
H5A H 0.2413 0.7019 0.3915 0.032 Uiso 1 1 calc R . .
H5B H 0.1664 0.7200 0.3982 0.032 Uiso 1 1 calc R . .
C6 C 0.1794(3) 0.5610(5) 0.37584(17) 0.0222(12) Uani 1 1 d . . .
H6A H 0.1640 0.5889 0.3512 0.027 Uiso 1 1 calc R . .
H6B H 0.2175 0.5072 0.3760 0.027 Uiso 1 1 calc R . .
C7 C 0.1208(3) 0.3790(5) 0.37573(17) 0.0233(12) Uani 1 1 d . . .
H7A H 0.1288 0.3750 0.3512 0.028 Uiso 1 1 calc R . .
H7B H 0.0751 0.3481 0.3756 0.028 Uiso 1 1 calc R . .
C8 C 0.1729(3) 0.3050(6) 0.39994(19) 0.0268(13) Uani 1 1 d . . .
H8A H 0.1683 0.2241 0.3915 0.032 Uiso 1 1 calc R . .
H8B H 0.2186 0.3319 0.3982 0.032 Uiso 1 1 calc R . .
C9 C 0.1092(3) 0.2475(6) 0.44281(18) 0.0253(13) Uani 1 1 d . . .
H9A H 0.1018 0.1764 0.4282 0.030 Uiso 1 1 calc R . .
H9B H 0.0685 0.2966 0.4366 0.030 Uiso 1 1 calc R . .
C10 C 0.1218(3) 0.2170(5) 0.48158(18) 0.0239(13) Uani 1 1 d . . .
H10A H 0.0844 0.1689 0.4866 0.029 Uiso 1 1 calc R . .
H10B H 0.1642 0.1723 0.4881 0.029 Uiso 1 1 calc R . .
C11 C 0.1497(3) 0.2964(5) 0.53844(17) 0.0218(12) Uani 1 1 d . . .
H11A H 0.1967 0.2673 0.5427 0.026 Uiso 1 1 calc R . .
H11B H 0.1209 0.2366 0.5463 0.026 Uiso 1 1 calc R . .
C12 C 0.1463(3) 0.4080(5) 0.55912(17) 0.0206(11) Uani 1 1 d . . .
H12A H 0.0986 0.4322 0.5565 0.025 Uiso 1 1 calc R . .
H12B H 0.1644 0.3939 0.5846 0.025 Uiso 1 1 calc R . .
C13 C 0.1638(3) 0.6135(5) 0.55869(16) 0.0187(11) Uani 1 1 d . . .
H13A H 0.1980 0.6724 0.5561 0.022 Uiso 1 1 calc R . .
H13B H 0.1618 0.6085 0.5842 0.022 Uiso 1 1 calc R . .
C14 C 0.0958(3) 0.6513(5) 0.53793(17) 0.0213(11) Uani 1 1 d . . .
H14A H 0.0603 0.5984 0.5428 0.026 Uiso 1 1 calc R . .
H14B H 0.0854 0.7302 0.5452 0.026 Uiso 1 1 calc R . .
C15 C 0.0365(3) 0.6973(5) 0.48111(17) 0.0216(12) Uani 1 1 d . . .
H15A H 0.0338 0.7807 0.4863 0.026 Uiso 1 1 calc R . .
H15B H -0.0029 0.6581 0.4875 0.026 Uiso 1 1 calc R . .
C16 C 0.0364(3) 0.6800(5) 0.44286(18) 0.0235(13) Uani 1 1 d . . .
H16A H -0.0030 0.7192 0.4282 0.028 Uiso 1 1 calc R . .
H16B H 0.0779 0.7131 0.4369 0.028 Uiso 1 1 calc R . .
C17 C 0.0100(3) 0.5291(6) 0.39954(18) 0.0258(13) Uani 1 1 d . . .
H17A H -0.0330 0.5703 0.3907 0.031 Uiso 1 1 calc R . .
H17B H 0.0004 0.4452 0.3978 0.031 Uiso 1 1 calc R . .
C18 C 0.0595(3) 0.5586(6) 0.37572(19) 0.0265(13) Uani 1 1 d . . .
H18A H 0.0399 0.5362 0.3510 0.032 Uiso 1 1 calc R . .
H18B H 0.0673 0.6431 0.3762 0.032 Uiso 1 1 calc R . .
I2 I 0.37116(2) 0.35125(4) 0.371266(12) 0.02732(10) Uani 1 1 d D . .
I3 I 0.08051(2) 0.19779(4) 0.128446(12) 0.02935(11) Uani 1 1 d D . .
F1A F 0.3617(7) 0.1768(13) 0.3174(5) 0.058(4) Uani 0.50 1 d PDU A 1
F2A F 0.2747(7) 0.1736(11) 0.3427(4) 0.052(3) Uani 0.50 1 d PDU A 1
F3A F 0.3194(9) 0.3902(12) 0.2885(6) 0.037(3) Uani 0.50 1 d PDU A 1
F4A F 0.2304(8) 0.3754(13) 0.3112(5) 0.041(3) Uani 0.50 1 d PDU A 1
F5A F 0.2921(7) 0.1969(13) 0.2510(4) 0.056(3) Uani 0.50 1 d PDU A 1
F6A F 0.2085(6) 0.1573(10) 0.2765(3) 0.053(3) Uani 0.50 1 d PDU A 1
F7A F 0.2227(7) 0.4086(10) 0.2297(4) 0.057(3) Uani 0.50 1 d PDU A 1
F8A F 0.1391(6) 0.3409(12) 0.2512(3) 0.060(3) Uani 0.50 1 d PDU A 1
F9A F 0.2171(7) 0.2283(12) 0.1858(4) 0.047(3) Uani 0.50 1 d PDU A 1
F10A F 0.1429(7) 0.1438(10) 0.2110(4) 0.050(3) Uani 0.50 1 d PDU A 1
F11A F 0.1345(8) 0.4065(9) 0.1659(3) 0.067(4) Uani 0.50 1 d PDU A 1
F12A F 0.0567(6) 0.3282(14) 0.1895(3) 0.078(4) Uani 0.50 1 d PDU A 1
C19A C 0.3164(7) 0.2424(9) 0.3293(3) 0.037(3) Uani 0.50 1 d PDU A 1
C20A C 0.2764(8) 0.3146(9) 0.2982(3) 0.032(2) Uani 0.50 1 d PDU A 1
C21A C 0.2431(6) 0.2429(9) 0.2652(3) 0.036(2) Uani 0.50 1 d PDU A 1
C22A C 0.1924(6) 0.3118(9) 0.2372(3) 0.039(2) Uani 0.50 1 d PDU A 1
C23A C 0.1657(6) 0.2454(9) 0.2023(3) 0.036(2) Uani 0.50 1 d PDU A 1
C24A C 0.1100(6) 0.3064(9) 0.1752(3) 0.044(3) Uani 0.50 1 d PDU A 1
F1B F 0.2518(6) 0.2113(11) 0.3448(4) 0.042(3) Uani 0.50 1 d PDU A 2
F2B F 0.3382(7) 0.1549(11) 0.3238(4) 0.049(3) Uani 0.50 1 d PDU A 2
F3B F 0.2424(8) 0.4080(12) 0.3054(5) 0.044(3) Uani 0.50 1 d PDU A 2
F4B F 0.3318(9) 0.3556(13) 0.2859(6) 0.044(4) Uani 0.50 1 d PDU A 2
F5B F 0.1808(6) 0.2070(12) 0.2802(3) 0.059(3) Uani 0.50 1 d PDU A 2
F6B F 0.2682(7) 0.1636(11) 0.2575(4) 0.058(4) Uani 0.50 1 d PDU A 2
F7B F 0.1614(7) 0.3965(11) 0.2427(3) 0.063(3) Uani 0.50 1 d PDU A 2
F8B F 0.2541(6) 0.3794(11) 0.2232(3) 0.054(3) Uani 0.50 1 d PDU A 2
F9B F 0.1203(6) 0.1831(12) 0.2130(4) 0.050(3) Uani 0.50 1 d PDU A 2
F10B F 0.2112(7) 0.1780(11) 0.1907(4) 0.054(3) Uani 0.50 1 d PDU A 2
F11B F 0.1790(7) 0.3783(11) 0.1573(3) 0.070(4) Uani 0.50 1 d PDU A 2
F12B F 0.0879(7) 0.3883(11) 0.1787(3) 0.065(4) Uani 0.50 1 d PDU A 2
C19B C 0.3049(6) 0.2475(10) 0.3320(3) 0.034(2) Uani 0.50 1 d PDU A 2
C20B C 0.2781(8) 0.3175(9) 0.2978(3) 0.033(2) Uani 0.50 1 d PDU A 2
C21B C 0.2326(6) 0.2495(9) 0.2675(3) 0.037(2) Uani 0.50 1 d PDU A 2
C22B C 0.2047(6) 0.3203(9) 0.2336(3) 0.038(2) Uani 0.50 1 d PDU A 2
C23B C 0.1669(7) 0.2470(9) 0.2020(3) 0.036(2) Uani 0.50 1 d PDU A 2
C24B C 0.1322(6) 0.3158(8) 0.1689(3) 0.043(3) Uani 0.50 1 d PDU A 2
I4 I 0.56344(2) 0.45087(5) 0.368485(14) 0.03726(12) Uani 1 1 d D . .
F13 F 0.6524(12) 0.3243(19) 0.3319(8) 0.109(8) Uani 0.50 1 d PDU B -1
F14 F 0.6425(10) 0.5017(19) 0.3145(6) 0.122(6) Uani 0.50 1 d PDU B -1
F15 F 0.5947(10) 0.291(2) 0.2650(5) 0.120(6) Uani 0.50 1 d PDU B -1
F16 F 0.5258(10) 0.266(2) 0.3012(4) 0.114(6) Uani 0.50 1 d PDU B -1
F17 F 0.5575(11) 0.509(2) 0.2540(6) 0.177(8) Uani 0.50 1 d PDU B -1
F18 F 0.4808(9) 0.4864(16) 0.2859(3) 0.102(5) Uani 0.50 1 d PDU B -1
F19 F 0.5160(9) 0.341(2) 0.2061(5) 0.125(6) Uani 0.50 1 d PDU B -1
F20 F 0.4523(11) 0.281(2) 0.2406(6) 0.142(8) Uani 0.50 1 d PDU B -1
F21 F 0.4462(9) 0.5673(14) 0.2095(4) 0.106(5) Uani 0.50 1 d PDU B -1
F22 F 0.3780(7) 0.4605(13) 0.2329(3) 0.076(4) Uani 0.50 1 d PDU B -1
F23 F 0.3678(11) 0.3132(12) 0.1760(7) 0.076(6) Uani 0.50 1 d PDU C -1
F24 F 0.3268(7) 0.4874(14) 0.1672(4) 0.083(4) Uani 0.50 1 d PDU D -1
C25 C 0.6081(8) 0.4104(18) 0.3228(4) 0.109(6) Uani 0.50 1 d PDU B -1
C26 C 0.5680(11) 0.3516(18) 0.2886(4) 0.116(5) Uani 0.50 1 d PDU B -1
C27 C 0.5165(9) 0.4323(14) 0.2651(4) 0.116(5) Uani 0.50 1 d PDU B -1
C28 C 0.4787(10) 0.3777(14) 0.2293(4) 0.110(4) Uani 0.50 1 d PDU B -1
C29 C 0.4215(7) 0.4605(12) 0.2109(4) 0.080(4) Uani 0.50 1 d PDU B -1
C30 C 0.3834(6) 0.4246(12) 0.1737(4) 0.058(4) Uani 0.50 1 d PDU . -1
O7 O 0.0175(5) 0.3756(9) 0.2661(3) 0.037(3) Uani 0.50 1 d PD E -1
H7O H -0.014(8) 0.331(8) 0.250(2) 0.055 Uiso 0.50 1 d PD F -1
C31 C 0.0231(9) 0.4852(12) 0.2470(5) 0.039(4) Uani 0.50 1 d PD E -1
H31A H 0.0149 0.5378 0.2660 0.047 Uiso 0.50 1 calc PR E -1
H31B H -0.0214 0.4810 0.2307 0.047 Uiso 0.50 1 calc PR E -1
C32 C 0.055(2) 0.577(3) 0.2255(14) 0.22(3) Uani 0.50 1 d PD E -1
H32A H 0.0228 0.5985 0.2041 0.323 Uiso 0.50 1 calc PR E -1
H32B H 0.0957 0.5438 0.2187 0.323 Uiso 0.50 1 calc PR E -1
H32C H 0.0682 0.6454 0.2402 0.323 Uiso 0.50 1 calc PR E -1


_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
Na1 O5 2.466(5) . ?
Na1 O4 2.474(5) . ?
Na1 O1 2.476(5) . ?
Na1 O2 2.672(5) . ?
Na1 O3 2.679(5) . ?
Na1 O6 2.717(5) . ?
Na1 N1 2.752(6) . ?
O1 C3 1.428(7) . ?
O1 C2 1.433(7) . ?
O2 C5 1.428(8) . ?
O2 C4 1.436(7) . ?
O3 C8 1.420(8) . ?
O3 C9 1.425(7) . ?
O4 C10 1.416(7) . ?
O4 C11 1.427(7) . ?
O5 C15 1.424(7) . ?
O5 C14 1.425(8) . ?
O6 C17 1.424(8) . ?
O6 C16 1.434(7) . ?
N1 C12 1.460(8) . ?
N1 C1 1.463(7) . ?
N1 C13 1.474(7) . ?
N2 C7 1.456(8) . ?
N2 C18 1.463(8) . ?
N2 C6 1.472(7) . ?
C1 C2 1.507(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.484(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
I2 C19A 2.170(7) . ?
I2 C19B 2.171(7) . ?
I3 C24A 2.176(8) . ?
I3 C24B 2.177(8) . ?
F1A C19A 1.338(7) . ?
F2A C19A 1.335(7) . ?
F3A C20A 1.339(7) . ?
F4A C20A 1.340(7) . ?
F5A C21A 1.335(7) . ?
F6A C21A 1.333(7) . ?
F7A C22A 1.336(7) . ?
F8A C22A 1.340(7) . ?
F9A C23A 1.335(7) . ?
F10A C23A 1.331(7) . ?
F11A C24A 1.335(7) . ?
F12A C24A 1.331(7) . ?
C19A C20A 1.549(8) . ?
C20A C21A 1.553(7) . ?
C21A C22A 1.551(7) . ?
C22A C23A 1.549(7) . ?
C23A C24A 1.545(8) . ?
F1B C19B 1.334(7) . ?
F2B C19B 1.337(7) . ?
F3B C20B 1.337(7) . ?
F4B C20B 1.336(7) . ?
F5B C21B 1.334(7) . ?
F6B C21B 1.330(7) . ?
F7B C22B 1.338(7) . ?
F8B C22B 1.336(7) . ?
F9B C23B 1.330(7) . ?
F10B C23B 1.336(7) . ?
F11B C24B 1.335(7) . ?
F12B C24B 1.336(7) . ?
C19B C20B 1.547(8) . ?
C20B C21B 1.548(7) . ?
C21B C22B 1.550(7) . ?
C22B C23B 1.551(7) . ?
C23B C24B 1.546(8) . ?
I4 C30 2.139(14) 2_655 ?
I4 C25 2.182(9) . ?
F13 C25 1.340(7) . ?
F14 C25 1.338(7) . ?
F15 C26 1.343(8) . ?
F16 C26 1.45(3) . ?
F17 C27 1.340(8) . ?
F18 C27 1.337(7) . ?
F19 C28 1.345(7) . ?
F20 C28 1.348(8) . ?
F21 C29 1.339(7) . ?
F22 C29 1.338(7) . ?
F23 C30 1.334(7) . ?
F24 C30 1.337(7) . ?
C25 C26 1.557(8) . ?
C26 C27 1.549(8) . ?
C27 C28 1.567(8) . ?
C28 C29 1.559(8) . ?
C29 C30 1.541(8) . ?
C30 I4 2.139(14) 2_655 ?
O7 C31 1.481(18) . ?
O7 H7O 0.96(2) . ?
C31 C32 1.567(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Na1 O4 102.81(17) . . ?
O5 Na1 O1 104.15(16) . . ?
O4 Na1 O1 103.49(16) . . ?
O5 Na1 O2 100.39(16) . . ?
O4 Na1 O2 156.20(17) . . ?
O1 Na1 O2 65.31(14) . . ?
O5 Na1 O3 155.26(17) . . ?
O4 Na1 O3 65.69(15) . . ?
O1 Na1 O3 99.95(16) . . ?
O2 Na1 O3 94.61(16) . . ?
O5 Na1 O6 64.97(14) . . ?
O4 Na1 O6 99.16(16) . . ?
O1 Na1 O6 156.69(17) . . ?
O2 Na1 O6 95.38(15) . . ?
O3 Na1 O6 94.28(15) . . ?
O5 Na1 N1 65.15(15) . . ?
O4 Na1 N1 65.01(15) . . ?
O1 Na1 N1 65.00(15) . . ?
O2 Na1 N1 121.72(16) . . ?
O3 Na1 N1 122.14(17) . . ?
O6 Na1 N1 121.60(16) . . ?
C3 O1 C2 110.5(4) . . ?
C3 O1 Na1 118.3(4) . . ?
C2 O1 Na1 122.3(3) . . ?
C5 O2 C4 113.0(5) . . ?
C5 O2 Na1 125.2(3) . . ?
C4 O2 Na1 99.7(3) . . ?
C8 O3 C9 113.5(5) . . ?
C8 O3 Na1 125.4(4) . . ?
C9 O3 Na1 99.2(4) . . ?
C10 O4 C11 110.5(4) . . ?
C10 O4 Na1 118.1(4) . . ?
C11 O4 Na1 122.3(3) . . ?
C15 O5 C14 110.1(4) . . ?
C15 O5 Na1 119.0(4) . . ?
C14 O5 Na1 122.8(3) . . ?
C17 O6 C16 114.2(5) . . ?
C17 O6 Na1 123.9(4) . . ?
C16 O6 Na1 98.2(3) . . ?
C12 N1 C1 111.0(5) . . ?
C12 N1 C13 110.1(5) . . ?
C1 N1 C13 110.7(4) . . ?
C12 N1 Na1 108.5(4) . . ?
C1 N1 Na1 108.4(4) . . ?
C13 N1 Na1 108.0(3) . . ?
C7 N2 C18 112.0(5) . . ?
C7 N2 C6 111.3(5) . . ?
C18 N2 C6 111.4(5) . . ?
N1 C1 C2 112.6(5) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 108.5(5) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.2(5) . . ?
O1 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O1 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 107.3(5) . . ?
O2 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
O2 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
O2 C5 C6 113.3(5) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 111.7(5) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 111.5(5) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O3 C8 C7 113.5(5) . . ?
O3 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
O3 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 C10 108.2(5) . . ?
O3 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O4 C10 C9 108.7(5) . . ?
O4 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O4 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 C12 108.2(5) . . ?
O4 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C11 111.7(5) . . ?
N1 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 112.3(5) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
O5 C14 C13 108.9(5) . . ?
O5 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O5 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O5 C15 C16 108.2(5) . . ?
O5 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O5 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O6 C16 C15 108.0(5) . . ?
O6 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O6 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O6 C17 C18 114.0(5) . . ?
O6 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
O6 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 C17 111.3(5) . . ?
N2 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19A I2 C19B 7.4(7) . . ?
C24A I3 C24B 14.8(4) . . ?
F2A C19A F1A 108.8(9) . . ?
F2A C19A C20A 110.2(12) . . ?
F1A C19A C20A 109.3(12) . . ?
F2A C19A I2 109.2(9) . . ?
F1A C19A I2 107.5(10) . . ?
C20A C19A I2 111.8(7) . . ?
F3A C20A F4A 107.4(9) . . ?
F3A C20A C19A 107.4(14) . . ?
F4A C20A C19A 106.8(14) . . ?
F3A C20A C21A 108.8(13) . . ?
F4A C20A C21A 111.4(13) . . ?
C19A C20A C21A 114.7(8) . . ?
F6A C21A F5A 108.4(9) . . ?
F6A C21A C22A 107.0(10) . . ?
F5A C21A C22A 111.3(11) . . ?
F6A C21A C20A 107.6(10) . . ?
F5A C21A C20A 108.0(12) . . ?
C22A C21A C20A 114.3(8) . . ?
F7A C22A F8A 108.4(9) . . ?
F7A C22A C23A 109.0(10) . . ?
F8A C22A C23A 107.6(10) . . ?
F7A C22A C21A 108.3(9) . . ?
F8A C22A C21A 108.9(10) . . ?
C23A C22A C21A 114.6(8) . . ?
F10A C23A F9A 109.3(9) . . ?
F10A C23A C24A 109.4(11) . . ?
F9A C23A C24A 106.3(11) . . ?
F10A C23A C22A 107.3(10) . . ?
F9A C23A C22A 108.3(11) . . ?
C24A C23A C22A 116.1(8) . . ?
F12A C24A F11A 108.6(10) . . ?
F12A C24A C23A 110.4(10) . . ?
F11A C24A C23A 108.5(9) . . ?
F12A C24A I3 109.9(8) . . ?
F11A C24A I3 109.7(7) . . ?
C23A C24A I3 109.6(7) . . ?
F1B C19B F2B 108.3(9) . . ?
F1B C19B C20B 107.9(12) . . ?
F2B C19B C20B 109.1(11) . . ?
F1B C19B I2 110.4(9) . . ?
F2B C19B I2 109.7(9) . . ?
C20B C19B I2 111.3(7) . . ?
F4B C20B F3B 109.1(9) . . ?
F4B C20B C19B 107.1(15) . . ?
F3B C20B C19B 109.8(13) . . ?
F4B C20B C21B 108.1(14) . . ?
F3B C20B C21B 107.2(12) . . ?
C19B C20B C21B 115.4(8) . . ?
F6B C21B F5B 109.9(10) . . ?
F6B C21B C20B 108.9(11) . . ?
F5B C21B C20B 107.8(11) . . ?
F6B C21B C22B 106.1(10) . . ?
F5B C21B C22B 108.7(10) . . ?
C20B C21B C22B 115.3(8) . . ?
F8B C22B F7B 108.0(9) . . ?
F8B C22B C21B 110.8(10) . . ?
F7B C22B C21B 106.0(10) . . ?
F8B C22B C23B 109.1(10) . . ?
F7B C22B C23B 108.6(9) . . ?
C21B C22B C23B 114.2(8) . . ?
F9B C23B F10B 109.5(9) . . ?
F9B C23B C24B 108.3(11) . . ?
F10B C23B C24B 105.3(11) . . ?
F9B C23B C22B 109.1(11) . . ?
F10B C23B C22B 108.8(11) . . ?
C24B C23B C22B 115.7(8) . . ?
F11B C24B F12B 108.2(10) . . ?
F11B C24B C23B 108.6(9) . . ?
F12B C24B C23B 108.2(9) . . ?
F11B C24B I3 111.9(7) . . ?
F12B C24B I3 110.0(7) . . ?
C23B C24B I3 109.9(7) . . ?
C30 I4 C25 6.7(7) 2_655 . ?
F14 C25 F13 107.3(11) . . ?
F14 C25 C26 110.7(17) . . ?
F13 C25 C26 96.1(16) . . ?
F14 C25 I4 109.9(12) . . ?
F13 C25 I4 108.1(16) . . ?
C26 C25 I4 123.0(11) . . ?
F15 C26 F16 102.2(17) . . ?
F15 C26 C27 103.7(14) . . ?
F16 C26 C27 103.5(17) . . ?
F15 C26 C25 126.0(19) . . ?
F16 C26 C25 104.9(15) . . ?
C27 C26 C25 113.9(10) . . ?
F18 C27 F17 108.8(11) . . ?
F18 C27 C26 108.2(14) . . ?
F17 C27 C26 101.3(18) . . ?
F18 C27 C28 119.3(13) . . ?
F17 C27 C28 102.3(17) . . ?
C26 C27 C28 115.0(10) . . ?
F19 C28 F20 105.3(11) . . ?
F19 C28 C29 110.7(13) . . ?
F20 C28 C29 110.5(17) . . ?
F19 C28 C27 118.0(17) . . ?
F20 C28 C27 101.9(16) . . ?
C29 C28 C27 109.8(9) . . ?
F22 C29 F21 108.8(10) . . ?
F22 C29 C30 108.4(12) . . ?
F21 C29 C30 109.5(12) . . ?
F22 C29 C28 103.6(14) . . ?
F21 C29 C28 109.8(14) . . ?
C30 C29 C28 116.4(9) . . ?
F23 C30 F24 109.5(11) . . ?
F23 C30 C29 106.3(14) . . ?
F24 C30 C29 106.2(14) . . ?
F23 C30 I4 110.4(15) . 2_655 ?
F24 C30 I4 108.8(10) . 2_655 ?
C29 C30 I4 115.5(8) . 2_655 ?
C31 O7 H7O 104(2) . . ?
O7 C31 C32 157.3(19) . . ?
O7 C31 H31A 97.0 . . ?
C32 C31 H31A 97.0 . . ?
O7 C31 H31B 97.0 . . ?
C32 C31 H31B 97.0 . . ?
H31A C31 H31B 103.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O5 Na1 O1 C3 -103.4(4) . . . . ?
O4 Na1 O1 C3 149.4(4) . . . . ?
O2 Na1 O1 C3 -8.3(4) . . . . ?
O3 Na1 O1 C3 82.2(4) . . . . ?
O6 Na1 O1 C3 -44.6(7) . . . . ?
N1 Na1 O1 C3 -156.8(4) . . . . ?
O5 Na1 O1 C2 40.8(4) . . . . ?
O4 Na1 O1 C2 -66.4(4) . . . . ?
O2 Na1 O1 C2 135.9(4) . . . . ?
O3 Na1 O1 C2 -133.6(4) . . . . ?
O6 Na1 O1 C2 99.6(6) . . . . ?
N1 Na1 O1 C2 -12.7(4) . . . . ?
O5 Na1 O2 C5 -93.3(5) . . . . ?
O4 Na1 O2 C5 99.8(6) . . . . ?
O1 Na1 O2 C5 165.8(5) . . . . ?
O3 Na1 O2 C5 67.0(5) . . . . ?
O6 Na1 O2 C5 -27.8(5) . . . . ?
N1 Na1 O2 C5 -160.4(4) . . . . ?
O5 Na1 O2 C4 139.5(3) . . . . ?
O4 Na1 O2 C4 -27.5(6) . . . . ?
O1 Na1 O2 C4 38.6(3) . . . . ?
O3 Na1 O2 C4 -60.3(4) . . . . ?
O6 Na1 O2 C4 -155.0(3) . . . . ?
N1 Na1 O2 C4 72.4(4) . . . . ?
O5 Na1 O3 C8 99.2(6) . . . . ?
O4 Na1 O3 C8 165.7(5) . . . . ?
O1 Na1 O3 C8 -93.9(4) . . . . ?
O2 Na1 O3 C8 -28.2(4) . . . . ?
O6 Na1 O3 C8 67.6(4) . . . . ?
N1 Na1 O3 C8 -160.5(4) . . . . ?
O5 Na1 O3 C9 -28.5(6) . . . . ?
O4 Na1 O3 C9 38.0(3) . . . . ?
O1 Na1 O3 C9 138.4(4) . . . . ?
O2 Na1 O3 C9 -155.9(4) . . . . ?
O6 Na1 O3 C9 -60.1(4) . . . . ?
N1 Na1 O3 C9 71.7(4) . . . . ?
O5 Na1 O4 C10 148.7(4) . . . . ?
O1 Na1 O4 C10 -103.1(4) . . . . ?
O2 Na1 O4 C10 -44.4(6) . . . . ?
O3 Na1 O4 C10 -8.1(4) . . . . ?
O6 Na1 O4 C10 82.5(4) . . . . ?
N1 Na1 O4 C10 -156.8(4) . . . . ?
O5 Na1 O4 C11 -67.6(4) . . . . ?
O1 Na1 O4 C11 40.6(4) . . . . ?
O2 Na1 O4 C11 99.2(6) . . . . ?
O3 Na1 O4 C11 135.6(4) . . . . ?
O6 Na1 O4 C11 -133.9(4) . . . . ?
N1 Na1 O4 C11 -13.2(4) . . . . ?
O4 Na1 O5 C15 -102.7(4) . . . . ?
O1 Na1 O5 C15 149.6(4) . . . . ?
O2 Na1 O5 C15 82.7(4) . . . . ?
O3 Na1 O5 C15 -43.7(7) . . . . ?
O6 Na1 O5 C15 -8.4(4) . . . . ?
N1 Na1 O5 C15 -157.0(4) . . . . ?
O4 Na1 O5 C14 43.0(4) . . . . ?
O1 Na1 O5 C14 -64.7(4) . . . . ?
O2 Na1 O5 C14 -131.6(4) . . . . ?
O3 Na1 O5 C14 102.0(5) . . . . ?
O6 Na1 O5 C14 137.2(4) . . . . ?
N1 Na1 O5 C14 -11.4(4) . . . . ?
O5 Na1 O6 C17 164.8(5) . . . . ?
O4 Na1 O6 C17 -95.3(4) . . . . ?
O1 Na1 O6 C17 98.5(6) . . . . ?
O2 Na1 O6 C17 65.8(4) . . . . ?
O3 Na1 O6 C17 -29.2(5) . . . . ?
N1 Na1 O6 C17 -161.5(4) . . . . ?
O5 Na1 O6 C16 38.2(4) . . . . ?
O4 Na1 O6 C16 138.1(4) . . . . ?
O1 Na1 O6 C16 -28.1(6) . . . . ?
O2 Na1 O6 C16 -60.8(4) . . . . ?
O3 Na1 O6 C16 -155.8(4) . . . . ?
N1 Na1 O6 C16 71.9(4) . . . . ?
O5 Na1 N1 C12 101.7(4) . . . . ?
O4 Na1 N1 C12 -17.4(3) . . . . ?
O1 Na1 N1 C12 -137.5(4) . . . . ?
O2 Na1 N1 C12 -171.4(3) . . . . ?
O3 Na1 N1 C12 -51.4(4) . . . . ?
O6 Na1 N1 C12 68.0(4) . . . . ?
O5 Na1 N1 C1 -137.7(4) . . . . ?
O4 Na1 N1 C1 103.3(4) . . . . ?
O1 Na1 N1 C1 -16.8(3) . . . . ?
O2 Na1 N1 C1 -50.7(4) . . . . ?
O3 Na1 N1 C1 69.3(4) . . . . ?
O6 Na1 N1 C1 -171.3(3) . . . . ?
O5 Na1 N1 C13 -17.7(3) . . . . ?
O4 Na1 N1 C13 -136.7(4) . . . . ?
O1 Na1 N1 C13 103.2(3) . . . . ?
O2 Na1 N1 C13 69.3(4) . . . . ?
O3 Na1 N1 C13 -170.7(3) . . . . ?
O6 Na1 N1 C13 -51.3(4) . . . . ?
C12 N1 C1 C2 162.7(5) . . . . ?
C13 N1 C1 C2 -74.7(6) . . . . ?
Na1 N1 C1 C2 43.6(5) . . . . ?
C3 O1 C2 C1 -174.0(5) . . . . ?
Na1 O1 C2 C1 39.4(6) . . . . ?
N1 C1 C2 O1 -55.0(6) . . . . ?
C2 O1 C3 C4 -171.2(5) . . . . ?
Na1 O1 C3 C4 -23.1(6) . . . . ?
C5 O2 C4 C3 157.5(5) . . . . ?
Na1 O2 C4 C3 -67.4(5) . . . . ?
O1 C3 C4 O2 64.6(6) . . . . ?
C4 O2 C5 C6 71.7(7) . . . . ?
Na1 O2 C5 C6 -49.9(7) . . . . ?
C7 N2 C6 C5 -154.7(5) . . . . ?
C18 N2 C6 C5 79.5(6) . . . . ?
O2 C5 C6 N2 58.0(7) . . . . ?
C18 N2 C7 C8 -154.7(6) . . . . ?
C6 N2 C7 C8 79.9(6) . . . . ?
C9 O3 C8 C7 71.9(7) . . . . ?
Na1 O3 C8 C7 -49.8(7) . . . . ?
N2 C7 C8 O3 57.2(7) . . . . ?
C8 O3 C9 C10 158.2(5) . . . . ?
Na1 O3 C9 C10 -66.4(5) . . . . ?
C11 O4 C10 C9 -170.3(5) . . . . ?
Na1 O4 C10 C9 -22.7(6) . . . . ?
O3 C9 C10 O4 64.4(6) . . . . ?
C10 O4 C11 C12 -173.6(5) . . . . ?
Na1 O4 C11 C12 40.4(6) . . . . ?
C1 N1 C12 C11 -74.8(6) . . . . ?
C13 N1 C12 C11 162.3(5) . . . . ?
Na1 N1 C12 C11 44.3(5) . . . . ?
O4 C11 C12 N1 -56.0(6) . . . . ?
C12 N1 C13 C14 -74.5(6) . . . . ?
C1 N1 C13 C14 162.4(5) . . . . ?
Na1 N1 C13 C14 43.8(5) . . . . ?
C15 O5 C14 C13 -173.6(5) . . . . ?
Na1 O5 C14 C13 38.0(6) . . . . ?
N1 C13 C14 O5 -54.4(6) . . . . ?
C14 O5 C15 C16 -172.7(5) . . . . ?
Na1 O5 C15 C16 -23.0(6) . . . . ?
C17 O6 C16 C15 159.5(5) . . . . ?
Na1 O6 C16 C15 -67.5(5) . . . . ?
O5 C15 C16 O6 65.6(6) . . . . ?
C16 O6 C17 C18 70.1(7) . . . . ?
Na1 O6 C17 C18 -49.3(7) . . . . ?
C7 N2 C18 C17 79.3(7) . . . . ?
C6 N2 C18 C17 -155.3(5) . . . . ?
O6 C17 C18 N2 59.2(7) . . . . ?
C19B I2 C19A F2A -44(4) . . . . ?
C19B I2 C19A F1A -162(5) . . . . ?
C19B I2 C19A C20A 78(4) . . . . ?
F2A C19A C20A F3A 173.5(11) . . . . ?
F1A C19A C20A F3A -67.0(13) . . . . ?
I2 C19A C20A F3A 51.9(14) . . . . ?
F2A C19A C20A F4A 58.4(13) . . . . ?
F1A C19A C20A F4A 177.9(11) . . . . ?
I2 C19A C20A F4A -63.2(13) . . . . ?
F2A C19A C20A C21A -65.5(17) . . . . ?
F1A C19A C20A C21A 54.0(16) . . . . ?
I2 C19A C20A C21A 172.9(10) . . . . ?
F3A C20A C21A F6A 170.7(12) . . . . ?
F4A C20A C21A F6A -71.0(12) . . . . ?
C19A C20A C21A F6A 50.5(17) . . . . ?
F3A C20A C21A F5A 53.9(13) . . . . ?
F4A C20A C21A F5A 172.1(12) . . . . ?
C19A C20A C21A F5A -66.4(16) . . . . ?
F3A C20A C21A C22A -70.6(15) . . . . ?
F4A C20A C21A C22A 47.6(15) . . . . ?
C19A C20A C21A C22A 169.1(12) . . . . ?
F6A C21A C22A F7A 170.0(11) . . . . ?
F5A C21A C22A F7A -71.7(12) . . . . ?
C20A C21A C22A F7A 51.0(14) . . . . ?
F6A C21A C22A F8A 52.3(12) . . . . ?
F5A C21A C22A F8A 170.6(11) . . . . ?
C20A C21A C22A F8A -66.7(14) . . . . ?
F6A C21A C22A C23A -68.1(13) . . . . ?
F5A C21A C22A C23A 50.1(14) . . . . ?
C20A C21A C22A C23A 172.8(11) . . . . ?
F7A C22A C23A F10A 173.0(11) . . . . ?
F8A C22A C23A F10A -69.6(12) . . . . ?
C21A C22A C23A F10A 51.5(14) . . . . ?
F7A C22A C23A F9A 55.1(12) . . . . ?
F8A C22A C23A F9A 172.5(11) . . . . ?
C21A C22A C23A F9A -66.3(13) . . . . ?
F7A C22A C23A C24A -64.3(14) . . . . ?
F8A C22A C23A C24A 53.1(14) . . . . ?
C21A C22A C23A C24A 174.3(10) . . . . ?
F10A C23A C24A F12A 62.8(13) . . . . ?
F9A C23A C24A F12A -179.3(10) . . . . ?
C22A C23A C24A F12A -58.8(13) . . . . ?
F10A C23A C24A F11A -178.3(11) . . . . ?
F9A C23A C24A F11A -60.4(12) . . . . ?
C22A C23A C24A F11A 60.1(13) . . . . ?
F10A C23A C24A I3 -58.4(12) . . . . ?
F9A C23A C24A I3 59.5(11) . . . . ?
C22A C23A C24A I3 180.0(8) . . . . ?
C24B I3 C24A F12A 161(2) . . . . ?
C24B I3 C24A F11A 41.8(16) . . . . ?
C24B I3 C24A C23A -77.3(19) . . . . ?
C19A I2 C19B F1B 154(5) . . . . ?
C19A I2 C19B F2B 34(4) . . . . ?
C19A I2 C19B C20B -87(4) . . . . ?
F1B C19B C20B F4B 178.4(11) . . . . ?
F2B C19B C20B F4B -64.1(13) . . . . ?
I2 C19B C20B F4B 57.2(13) . . . . ?
F1B C19B C20B F3B 60.1(13) . . . . ?
F2B C19B C20B F3B 177.6(11) . . . . ?
I2 C19B C20B F3B -61.2(13) . . . . ?
F1B C19B C20B C21B -61.2(16) . . . . ?
F2B C19B C20B C21B 56.3(17) . . . . ?
I2 C19B C20B C21B 177.6(10) . . . . ?
F4B C20B C21B F6B 57.8(13) . . . . ?
F3B C20B C21B F6B 175.4(12) . . . . ?
C19B C20B C21B F6B -62.0(17) . . . . ?
F4B C20B C21B F5B 177.0(12) . . . . ?
F3B C20B C21B F5B -65.4(13) . . . . ?
C19B C20B C21B F5B 57.2(16) . . . . ?
F4B C20B C21B C22B -61.3(15) . . . . ?
F3B C20B C21B C22B 56.2(15) . . . . ?
C19B C20B C21B C22B 178.9(12) . . . . ?
F6B C21B C22B F8B -71.7(12) . . . . ?
F5B C21B C22B F8B 170.2(11) . . . . ?
C20B C21B C22B F8B 49.0(15) . . . . ?
F6B C21B C22B F7B 171.5(11) . . . . ?
F5B C21B C22B F7B 53.3(12) . . . . ?
C20B C21B C22B F7B -67.8(14) . . . . ?
F6B C21B C22B C23B 52.0(13) . . . . ?
F5B C21B C22B C23B -66.2(13) . . . . ?
C20B C21B C22B C23B 172.7(12) . . . . ?
F8B C22B C23B F9B 176.4(11) . . . . ?
F7B C22B C23B F9B -66.2(12) . . . . ?
C21B C22B C23B F9B 51.9(14) . . . . ?
F8B C22B C23B F10B 57.0(12) . . . . ?
F7B C22B C23B F10B 174.5(11) . . . . ?
C21B C22B C23B F10B -67.5(13) . . . . ?
F8B C22B C23B C24B -61.3(14) . . . . ?
F7B C22B C23B C24B 56.1(14) . . . . ?
C21B C22B C23B C24B 174.2(10) . . . . ?
F9B C23B C24B F11B -178.7(10) . . . . ?
F10B C23B C24B F11B -61.7(12) . . . . ?
C22B C23B C24B F11B 58.6(13) . . . . ?
F9B C23B C24B F12B 64.1(12) . . . . ?
F10B C23B C24B F12B -178.9(11) . . . . ?
C22B C23B C24B F12B -58.7(13) . . . . ?
F9B C23B C24B I3 -56.0(11) . . . . ?
F10B C23B C24B I3 61.0(11) . . . . ?
C22B C23B C24B I3 -178.8(9) . . . . ?
C24A I3 C24B F11B -163(2) . . . . ?
C24A I3 C24B F12B -42.9(16) . . . . ?
C24A I3 C24B C23B 76.1(19) . . . . ?
C30 I4 C25 F14 -32(6) 2_655 . . . ?
C30 I4 C25 F13 85(7) 2_655 . . . ?
C30 I4 C25 C26 -165(8) 2_655 . . . ?
F14 C25 C26 F15 71(2) . . . . ?
F13 C25 C26 F15 -40(3) . . . . ?
I4 C25 C26 F15 -157(2) . . . . ?
F14 C25 C26 F16 -171.7(16) . . . . ?
F13 C25 C26 F16 77.2(17) . . . . ?
I4 C25 C26 F16 -39.1(17) . . . . ?
F14 C25 C26 C27 -59(2) . . . . ?
F13 C25 C26 C27 -170(2) . . . . ?
I4 C25 C26 C27 73(2) . . . . ?
F15 C26 C27 F18 172(2) . . . . ?
F16 C26 C27 F18 65.8(16) . . . . ?
C25 C26 C27 F18 -48(2) . . . . ?
F15 C26 C27 F17 -74(2) . . . . ?
F16 C26 C27 F17 -179.9(16) . . . . ?
C25 C26 C27 F17 67(2) . . . . ?
F15 C26 C27 C28 36(3) . . . . ?
F16 C26 C27 C28 -70.4(19) . . . . ?
C25 C26 C27 C28 176.3(15) . . . . ?
F18 C27 C28 F19 169.0(18) . . . . ?
F17 C27 C28 F19 48.9(19) . . . . ?
C26 C27 C28 F19 -60(2) . . . . ?
F18 C27 C28 F20 -76.3(18) . . . . ?
F17 C27 C28 F20 163.6(18) . . . . ?
C26 C27 C28 F20 55(2) . . . . ?
F18 C27 C28 C29 41(2) . . . . ?
F17 C27 C28 C29 -79.2(19) . . . . ?
C26 C27 C28 C29 171.9(17) . . . . ?
F19 C28 C29 F22 161.7(17) . . . . ?
F20 C28 C29 F22 45.3(16) . . . . ?
C27 C28 C29 F22 -66.3(17) . . . . ?
F19 C28 C29 F21 -82.2(17) . . . . ?
F20 C28 C29 F21 161.4(15) . . . . ?
C27 C28 C29 F21 49.8(18) . . . . ?
F19 C28 C29 C30 43(2) . . . . ?
F20 C28 C29 C30 -73.6(19) . . . . ?
C27 C28 C29 C30 174.8(13) . . . . ?
F22 C29 C30 F23 -69.2(16) . . . . ?
F21 C29 C30 F23 172.3(15) . . . . ?
C28 C29 C30 F23 47.1(18) . . . . ?
F22 C29 C30 F24 47.4(15) . . . . ?
F21 C29 C30 F24 -71.2(15) . . . . ?
C28 C29 C30 F24 163.6(14) . . . . ?
F22 C29 C30 I4 168.0(10) . . . 2_655 ?
F21 C29 C30 I4 49.4(14) . . . 2_655 ?
C28 C29 C30 I4 -75.7(15) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.519
_refine_diff_density_min         -3.121
_refine_diff_density_rms         0.193
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1505917'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 N2 O6 Na 1+),2(I 1-),3(C8 F16 I2)'
_chemical_formula_sum            'C60 H72 F48 I8 N4 Na2 O12'
_chemical_formula_weight         3014.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6302(6)
_cell_length_b                   11.6788(6)
_cell_length_c                   20.1421(10)
_cell_angle_alpha                88.653(3)
_cell_angle_beta                 88.965(2)
_cell_angle_gamma                60.148(2)
_cell_volume                     2372.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      30.89
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_max          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1434
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_T_max  0.4939

_exptl_special_details           
; 
Crystals of this material are large hexagonal plate always multi-twinned.
Several sample were cut and examined, both optically and by diffraction.
The material is not isotropic in the hexagonal plate. In spite of these
we have always found a pseudo-hexagonal cell. We collected data on three
crystals, at room temperature and at low temperature. The data reduction 
assuming a trigonal cell (P-3 symmetry), after multi-scan absorption gave
always Rave > 0.15. The solution was easy with all the I atoms and the 
cation ordered, but in any case the determination and the refinement of
the perfluorurated chain was very problematic. We wasn't able to find
a reasonable model of refinement of these chains and the refinements 
converged at R1>0.18 and wR2>0.35. We then decided to treat the best set of 
data assuming P-1 symmetry. 
The temperature was controlled by a Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            134012
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         31.09
_reflns_number_total             14968
_reflns_number_gt                12937
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
We were able to determine a very reasonable model of disorder.
Our model consists of 4 different molecules of octane, designed as A,B,C,D
respectively. The whole structure is the superposition of two models.
In the first, the iodide and the  molecules A,B,C form a borromean structure,
while the second consists of a pearl-necklace chain made by molecule A and D.
In both the structure the cation and the all the iodine atoms are ordered.
Obviously the refinement of these disordered molecules has required a lot
of restraints, both on geometric parameters and on ADPs. In particular,
we imposed equal ADPs to couple of atoms whose distance was less then the data
resolution.
The final results are  not completely satisfactory. In particular there are
four residues > 2.48 e.A°⁻³ near the four iodine atoms. This probably
means that also the iodine atoms need to be split. Notwithstanding we don't
made attempts in this direction because the supposed separation was surely
lower than the data resolution.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+32.7373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14968
_refine_ls_number_parameters     959
_refine_ls_number_restraints     1139
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.49440(3) 0.50209(3) 0.619467(17) 0.01825(8) Uani 1 1 d . . .
Na1 Na 0.1655(2) 0.1666(2) 0.54775(11) 0.0174(4) Uani 1 1 d . . .
O1 O 0.2473(4) -0.0515(4) 0.49638(19) 0.0160(7) Uani 1 1 d . . .
O2 O 0.1152(4) -0.0033(4) 0.6179(2) 0.0187(7) Uani 1 1 d . . .
O3 O 0.3834(4) 0.1146(4) 0.6176(2) 0.0193(7) Uani 1 1 d . . .
O4 O 0.3071(4) 0.2482(4) 0.49570(19) 0.0164(7) Uani 1 1 d . . .
O5 O -0.0542(4) 0.3065(4) 0.49536(19) 0.0163(7) Uani 1 1 d . . .
O6 O -0.0047(4) 0.3811(4) 0.6167(2) 0.0189(7) Uani 1 1 d . . .
N1 N 0.1676(4) 0.1705(4) 0.4116(2) 0.0140(8) Uani 1 1 d . . .
N2 N 0.1630(5) 0.1627(5) 0.7074(2) 0.0188(9) Uani 1 1 d . . .
C1 C 0.2553(5) 0.0353(5) 0.3891(3) 0.0164(9) Uani 1 1 d . . .
H1A H 0.3487 0.0133 0.3942 0.020 Uiso 1 1 calc R . .
H1B H 0.2399 0.0304 0.3413 0.020 Uiso 1 1 calc R . .
C2 C 0.2337(6) -0.0653(5) 0.4273(3) 0.0180(10) Uani 1 1 d . . .
H2A H 0.1440 -0.0509 0.4184 0.022 Uiso 1 1 calc R . .
H2B H 0.2996 -0.1555 0.4132 0.022 Uiso 1 1 calc R . .
C3 C 0.2413(6) -0.1546(5) 0.5336(3) 0.0184(10) Uani 1 1 d . . .
H3A H 0.3205 -0.2409 0.5241 0.022 Uiso 1 1 calc R . .
H3B H 0.1614 -0.1587 0.5214 0.022 Uiso 1 1 calc R . .
C4 C 0.2361(6) -0.1239(5) 0.6062(3) 0.0203(10) Uani 1 1 d . . .
H4A H 0.2386 -0.1964 0.6338 0.024 Uiso 1 1 calc R . .
H4B H 0.3131 -0.1141 0.6178 0.024 Uiso 1 1 calc R . .
C5 C 0.0756(6) 0.0115(6) 0.6865(3) 0.0204(10) Uani 1 1 d . . .
H5A H 0.0798 -0.0710 0.7030 0.025 Uiso 1 1 calc R . .
H5B H -0.0176 0.0835 0.6903 0.025 Uiso 1 1 calc R . .
C6 C 0.1621(6) 0.0423(6) 0.7299(3) 0.0201(10) Uani 1 1 d . . .
H6A H 0.1291 0.0534 0.7762 0.024 Uiso 1 1 calc R . .
H6B H 0.2539 -0.0332 0.7292 0.024 Uiso 1 1 calc R . .
C7 C 0.2827(6) 0.1615(6) 0.7292(3) 0.0208(10) Uani 1 1 d . . .
H7A H 0.3012 0.1288 0.7757 0.025 Uiso 1 1 calc R . .
H7B H 0.2672 0.2529 0.7279 0.025 Uiso 1 1 calc R . .
C8 C 0.4020(6) 0.0757(6) 0.6865(3) 0.0209(10) Uani 1 1 d . . .
H8A H 0.4795 0.0797 0.7031 0.025 Uiso 1 1 calc R . .
H8B H 0.4218 -0.0170 0.6908 0.025 Uiso 1 1 calc R . .
C9 C 0.3835(6) 0.2355(5) 0.6052(3) 0.0186(10) Uani 1 1 d . . .
H9A H 0.4515 0.2387 0.6327 0.022 Uiso 1 1 calc R . .
H9B H 0.2959 0.3115 0.6167 0.022 Uiso 1 1 calc R . .
C10 C 0.4131(5) 0.2419(6) 0.5333(3) 0.0188(10) Uani 1 1 d . . .
H10A H 0.4214 0.3211 0.5238 0.023 Uiso 1 1 calc R . .
H10B H 0.4978 0.1627 0.5211 0.023 Uiso 1 1 calc R . .
C11 C 0.3391(5) 0.2349(5) 0.4265(3) 0.0173(9) Uani 1 1 d . . .
H11A H 0.4140 0.1453 0.4177 0.021 Uiso 1 1 calc R . .
H11B H 0.3656 0.3001 0.4121 0.021 Uiso 1 1 calc R . .
C12 C 0.2181(5) 0.2578(5) 0.3885(3) 0.0160(9) Uani 1 1 d . . .
H12A H 0.1474 0.3509 0.3935 0.019 Uiso 1 1 calc R . .
H12B H 0.2410 0.2430 0.3407 0.019 Uiso 1 1 calc R . .
C13 C 0.0323(5) 0.2199(5) 0.3886(3) 0.0170(9) Uani 1 1 d . . .
H13A H 0.0096 0.1489 0.3937 0.020 Uiso 1 1 calc R . .
H13B H 0.0275 0.2433 0.3408 0.020 Uiso 1 1 calc R . .
C14 C -0.0679(5) 0.3393(5) 0.4262(3) 0.0171(9) Uani 1 1 d . . .
H14A H -0.0525 0.4144 0.4175 0.021 Uiso 1 1 calc R . .
H14B H -0.1587 0.3654 0.4117 0.021 Uiso 1 1 calc R . .
C15 C -0.1566(5) 0.4104(5) 0.5326(3) 0.0192(10) Uani 1 1 d . . .
H15A H -0.2431 0.4173 0.5230 0.023 Uiso 1 1 calc R . .
H15B H -0.1620 0.4956 0.5202 0.023 Uiso 1 1 calc R . .
C16 C -0.1252(5) 0.3804(6) 0.6047(3) 0.0197(10) Uani 1 1 d . . .
H16A H -0.1980 0.4477 0.6321 0.024 Uiso 1 1 calc R . .
H16B H -0.1144 0.2928 0.6165 0.024 Uiso 1 1 calc R . .
C17 C 0.0128(6) 0.3995(6) 0.6848(3) 0.0213(10) Uani 1 1 d . . .
H17A H -0.0687 0.4773 0.7013 0.026 Uiso 1 1 calc R . .
H17B H 0.0865 0.4185 0.6881 0.026 Uiso 1 1 calc R . .
C18 C 0.0426(6) 0.2811(6) 0.7288(3) 0.0200(10) Uani 1 1 d . . .
H18A H 0.0533 0.3004 0.7752 0.024 Uiso 1 1 calc R . .
H18B H -0.0331 0.2647 0.7278 0.024 Uiso 1 1 calc R . .
I1A I 0.56461(5) 0.65049(4) 0.74817(2) 0.02859(10) Uani 1 1 d . . .
F1A F 0.7472(12) 0.6149(12) 0.8573(7) 0.055(3) Uani 0.50 1 d PD . 1
F2A F 0.696(2) 0.7875(18) 0.7946(8) 0.096(8) Uani 0.50 1 d PD . 1
F3A F 0.4473(17) 0.9181(14) 0.8384(9) 0.191(19) Uani 0.50 1 d PD . 1
F4A F 0.463(3) 0.752(3) 0.8974(15) 0.220(15) Uani 0.50 1 d PD . 1
F5A F 0.5393(15) 0.7828(13) 0.9792(5) 0.065(4) Uani 0.50 1 d PD . 1
F6A F 0.6821(13) 0.8359(16) 0.9376(7) 0.048(3) Uani 0.50 1 d PD . 1
F7A F 0.469(2) 1.089(4) 0.917(2) 0.063(3) Uani 0.50 1 d PD . 1
F8A F 0.3376(12) 1.0303(15) 0.9656(7) 0.054(3) Uani 0.50 1 d PD . 1
F9A F 0.532(2) 0.929(4) 1.071(2) 0.063(3) Uani 0.50 1 d PD . 1
F10A F 0.6099(15) 1.042(2) 1.0205(11) 0.119(11) Uani 0.50 1 d PD . 1
F11A F 0.3056(14) 1.1370(16) 1.0848(7) 0.048(3) Uani 0.50 1 d PD . 1
F12A F 0.3542(13) 1.2567(9) 1.0195(5) 0.053(3) Uani 0.50 1 d PD . 1
F13A F 0.565(2) 1.192(3) 1.1224(11) 0.31(2) Uani 0.50 1 d PD . 1
F14A F 0.4854(17) 1.0814(11) 1.1741(7) 0.079(6) Uani 0.50 1 d PD . 1
F15A F 0.342(3) 1.3882(12) 1.1182(6) 0.128(10) Uani 0.50 1 d PD . 1
F16A F 0.2662(14) 1.284(2) 1.1796(10) 0.123(12) Uani 0.50 1 d PD . 1
C1A C 0.6465(11) 0.7205(15) 0.8279(9) 0.056(5) Uani 0.50 1 d PD . 1
C2A C 0.5289(10) 0.8098(16) 0.8724(9) 0.052(3) Uani 0.50 1 d PD . 1
C3A C 0.5574(12) 0.8601(14) 0.9354(8) 0.054(4) Uani 0.50 1 d PD . 1
C4A C 0.4650(11) 1.0002(16) 0.9600(9) 0.051(4) Uani 0.50 1 d PD . 1
C5A C 0.5023(13) 1.0288(17) 1.0279(10) 0.051(4) Uani 0.50 1 d PD . 1
C6A C 0.4058(11) 1.1557(15) 1.0639(8) 0.054(4) Uani 0.50 1 d PD . 1
C7A C 0.4580(13) 1.1776(16) 1.1292(8) 0.052(3) Uani 0.50 1 d PD . 1
C8A C 0.3694(14) 1.3018(16) 1.1684(8) 0.056(5) Uani 0.50 1 d PD . 1
I1B I 0.65935(4) 0.26290(4) 0.739479(19) 0.02245(9) Uani 1 1 d . A 1
I1C I 0.26845(4) 0.54963(4) 0.74500(2) 0.02698(9) Uani 1 1 d . B 1
F1B F 0.6672(11) 0.0664(12) 0.8308(7) 0.027(2) Uani 0.396(5) 1 d PDU A 1
F2B F 0.8558(9) -0.0029(8) 0.7812(5) 0.0231(16) Uani 0.396(5) 1 d PDU A 1
F3B F 0.8868(9) 0.1925(10) 0.8438(5) 0.030(2) Uani 0.396(5) 1 d PDU A 1
F4B F 0.7145(10) 0.2290(10) 0.9027(4) 0.038(3) Uani 0.396(5) 1 d PDU A 1
F5B F 0.8570(9) -0.0565(10) 0.9248(5) 0.033(2) Uani 0.396(5) 1 d PDU A 1
F6B F 1.0245(8) -0.0532(9) 0.8786(4) 0.031(2) Uani 0.396(5) 1 d PDU A 1
F8B F 0.8330(9) 0.1144(12) 1.0158(5) 0.051(4) Uani 0.396(5) 1 d PDU A 1
F7B F 0.9811(11) 0.1487(9) 0.9675(5) 0.043(3) Uani 0.396(5) 1 d PDU A 1
C1B C 0.7549(9) 0.1029(10) 0.8101(6) 0.0172(14) Uani 0.396(5) 1 d PDU A 1
C2B C 0.8172(8) 0.1368(9) 0.8678(4) 0.017(2) Uani 0.396(5) 1 d PDU A 1
C3B C 0.9114(7) 0.0199(9) 0.9128(3) 0.021(2) Uani 0.396(5) 1 d PDU A 1
C4B C 0.9453(7) 0.0570(8) 0.9796(3) 0.022(2) Uani 0.396(5) 1 d PDU . 1
F1C F 0.0660(14) 0.5049(15) 0.8091(8) 0.079(3) Uani 0.50 1 d PDU . 2
F2C F 0.0537(16) 0.7033(12) 0.8364(9) 0.086(3) Uani 0.50 1 d PDU . 2
F3C F 0.2783(14) 0.5582(14) 0.9012(13) 0.063(2) Uani 0.50 1 d PDU . 2
F4C F 0.2795(18) 0.3671(13) 0.8700(10) 0.105(5) Uani 0.50 1 d PDU . 2
F5C F 0.0681(15) 0.6382(12) 0.9610(8) 0.080(3) Uani 0.50 1 d PDU . 2
F6C F 0.2193(18) 0.4273(17) 0.9999(9) 0.116(5) Uani 0.50 1 d PDU . 2
F7C F -0.0880(19) 0.5704(17) 0.9159(10) 0.124(6) Uani 0.50 1 d PDU . 2
F8C F 0.078(2) 0.3498(15) 0.9209(11) 0.125(6) Uani 0.50 1 d PDU . 2
F9C F -0.1417(15) 0.432(2) 0.9925(10) 0.116(5) Uani 0.50 1 d PDU . 2
F10C F 0.0477(16) 0.3480(18) 1.0575(10) 0.076(3) Uani 0.50 1 d PDU . 2
F11C F 0.0089(18) 0.543(2) 1.1004(11) 0.134(6) Uani 0.50 1 d PDU . 2
F12C F -0.171(2) 0.6664(18) 1.0314(10) 0.126(6) Uani 0.50 1 d PDU . 2
F13C F -0.3061(16) 0.560(2) 1.0947(10) 0.122(6) Uani 0.50 1 d PDU . 2
F14C F -0.202(2) 0.634(2) 1.1657(11) 0.130(6) Uani 0.50 1 d PDU . 2
F15C F -0.0147(14) 0.3980(16) 1.1936(9) 0.062(3) Uani 0.50 1 d PDU . 2
F16C F -0.1378(17) 0.347(2) 1.1223(9) 0.108(5) Uani 0.50 1 d PDU . 2
C1C C 0.1332(13) 0.5695(12) 0.8260(8) 0.064(3) Uani 0.50 1 d PDU . 2
C2C C 0.2052(13) 0.4974(13) 0.8887(7) 0.078(3) Uani 0.50 1 d PDU . 2
C3C C 0.1292(12) 0.5037(13) 0.9516(7) 0.084(4) Uani 0.50 1 d PDU . 2
C4C C 0.0180(13) 0.4718(15) 0.9505(7) 0.107(5) Uani 0.50 1 d PDU . 2
C5C C -0.0372(14) 0.4462(14) 1.0141(7) 0.099(4) Uani 0.50 1 d PDU . 2
C6C C -0.0976(17) 0.5503(15) 1.0671(7) 0.115(5) Uani 0.50 1 d PDU . 2
C7C C -0.1886(14) 0.5426(17) 1.1196(10) 0.113(5) Uani 0.50 1 d PDU . 2
C8C C -0.1379(14) 0.4301(17) 1.1698(8) 0.075(2) Uani 0.50 1 d PDU . 2
F1D F 0.3128(13) 0.9629(16) 1.1812(10) 0.027(2) Uani 0.302(3) 1 d PDU A 3
F2D F 0.1223(10) 0.9760(11) 1.1994(6) 0.0231(16) Uani 0.302(3) 1 d PDU A 3
F3D F 0.2298(11) 0.9426(9) 1.0703(5) 0.021(2) Uani 0.302(3) 1 d PDU A 3
F4D F 0.3788(9) 0.7423(9) 1.0996(5) 0.0157(19) Uani 0.302(3) 1 d PDU A 3
F5D F 0.1564(11) 0.7147(10) 1.1468(5) 0.023(2) Uani 0.302(3) 1 d PDU A 3
F6D F 0.0311(10) 0.9031(10) 1.0971(6) 0.029(3) Uani 0.302(3) 1 d PDU A 3
F7D F 0.2783(10) 0.6004(9) 1.0407(5) 0.022(2) Uani 0.302(3) 1 d PDU A 3
F8D F 0.2141(11) 0.7837(10) 0.9842(5) 0.023(2) Uani 0.302(3) 1 d PDU A 3
F9D F 0.0071(10) 0.6798(10) 1.0579(5) 0.020(2) Uani 0.302(3) 1 d PDU A 3
F10D F -0.0366(12) 0.8360(11) 0.9846(6) 0.030(3) Uani 0.302(3) 1 d PDU A 3
F11D F -0.0348(17) 0.632(3) 0.9325(18) 0.076(3) Uani 0.302(3) 1 d PDU A 3
F12D F 0.1556(14) 0.4927(12) 0.9762(8) 0.033(3) Uani 0.302(3) 1 d PDU A 3
F13D F 0.2794(17) 0.586(2) 0.901(2) 0.063(2) Uani 0.302(3) 1 d PDU A 3
F14D F 0.0978(13) 0.7591(11) 0.8674(6) 0.028(2) Uani 0.302(3) 1 d PDU A 3
F15D F 0.1544(16) 0.4470(15) 0.8420(9) 0.042(3) Uani 0.302(3) 1 d PDU A 3
F16D F 0.011(2) 0.6430(19) 0.8030(16) 0.062(3) Uani 0.302(3) 1 d PDU A 3
C1D C 0.2507(12) 0.8911(13) 1.1842(8) 0.0172(14) Uani 0.302(3) 1 d PDU A 3
C2D C 0.2552(9) 0.8419(9) 1.1131(5) 0.014(2) Uani 0.302(3) 1 d PDU A 3
C3D C 0.1546(9) 0.7962(9) 1.0975(4) 0.016(2) Uani 0.302(3) 1 d PDU A 3
C4D C 0.1758(9) 0.7243(9) 1.0309(5) 0.018(3) Uani 0.302(3) 1 d PDU A 3
C5D C 0.0572(11) 0.7140(11) 1.0049(5) 0.037(3) Uani 0.302(3) 1 d PDU A 3
C6D C 0.0850(14) 0.6150(14) 0.9490(8) 0.064(3) Uani 0.302(3) 1 d PDU A 3
C7D C 0.1515(15) 0.6302(13) 0.8850(9) 0.067(3) Uani 0.302(3) 1 d PDU A 3
C8D C 0.139(2) 0.5651(17) 0.8218(11) 0.075(2) Uani 0.302(3) 1 d PDU A 3


_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
Na1 O1 2.478(4) . ?
Na1 O4 2.484(5) . ?
Na1 O5 2.485(4) . ?
Na1 O6 2.693(5) . ?
Na1 O2 2.697(5) . ?
Na1 O3 2.706(5) . ?
Na1 N1 2.742(5) . ?
O1 C2 1.425(6) . ?
O1 C3 1.434(6) . ?
O2 C4 1.432(7) . ?
O2 C5 1.435(7) . ?
O3 C9 1.429(7) . ?
O3 C8 1.436(7) . ?
O4 C10 1.428(6) . ?
O4 C11 1.429(6) . ?
O5 C15 1.423(6) . ?
O5 C14 1.426(6) . ?
O6 C17 1.426(7) . ?
O6 C16 1.430(7) . ?
N1 C13 1.460(7) . ?
N1 C1 1.467(6) . ?
N1 C12 1.472(7) . ?
N2 C7 1.459(8) . ?
N2 C18 1.463(7) . ?
N2 C6 1.472(7) . ?
C1 C2 1.510(8) . ?
C3 C4 1.505(8) . ?
C5 C6 1.521(8) . ?
C7 C8 1.510(8) . ?
C9 C10 1.493(8) . ?
C11 C12 1.513(7) . ?
C13 C14 1.510(7) . ?
C15 C16 1.496(8) . ?
C17 C18 1.515(8) . ?
I1A C8A 2.059(17) 2_677 ?
I1A C1A 2.246(19) . ?
F1A F15A 1.15(2) 2_677 ?
F1A C8A 1.320(18) 2_677 ?
F1A F16A 1.33(2) 2_677 ?
F1A C1A 1.340(5) . ?
F2A F16A 0.88(2) 2_677 ?
F2A C1A 1.339(5) . ?
F2A C8A 1.71(2) 2_677 ?
F3A F14A 0.82(3) 2_677 ?
F3A C7A 1.287(16) 2_677 ?
F3A C2A 1.326(5) . ?
F3A F13A 1.56(3) 2_677 ?
F4A F13A 0.68(4) 2_677 ?
F4A C2A 1.336(5) . ?
F4A C7A 1.59(3) 2_677 ?
F5A F12A 1.086(16) 2_677 ?
F5A C3A 1.335(5) . ?
F5A C6A 1.443(18) 2_677 ?
F6A F11A 0.600(13) 2_677 ?
F6A C6A 0.978(19) 2_677 ?
F6A C3A 1.333(5) . ?
F6A F12A 1.579(16) 2_677 ?
F7A F9A 0.31(4) 2_677 ?
F7A C4A 1.349(5) . ?
F7A C5A 1.64(4) 2_677 ?
F8A F10A 0.81(3) 2_677 ?
F8A C4A 1.345(5) . ?
F8A C5A 1.64(2) 2_677 ?
F9A F7A 0.31(4) 2_677 ?
F9A C4A 1.05(3) 2_677 ?
F9A C5A 1.347(5) . ?
F10A F8A 0.81(3) 2_677 ?
F10A C4A 1.25(3) 2_677 ?
F10A C5A 1.343(5) . ?
F11A F6A 0.600(14) 2_677 ?
F11A C6A 1.347(5) . ?
F11A C3A 1.65(2) 2_677 ?
F12A F5A 1.086(16) 2_677 ?
F12A C6A 1.349(5) . ?
F12A C3A 1.524(14) 2_677 ?
F12A F6A 1.579(16) 2_677 ?
F13A F4A 0.68(4) 2_677 ?
F13A C2A 1.10(2) 2_677 ?
F13A C7A 1.339(5) . ?
F13A F3A 1.56(3) 2_677 ?
F14A F3A 0.82(3) 2_677 ?
F14A C7A 1.338(5) . ?
F14A C2A 1.50(2) 2_677 ?
F15A F1A 1.15(2) 2_677 ?
F15A C8A 1.336(5) . ?
F15A C1A 1.605(19) 2_677 ?
F16A F2A 0.88(2) 2_677 ?
F16A C1A 1.002(19) 2_677 ?
F16A F1A 1.33(2) 2_677 ?
F16A C8A 1.335(5) . ?
C1A C8A 0.39(2) 2_677 ?
C1A F16A 1.002(19) 2_677 ?
C1A C7A 1.49(3) 2_677 ?
C1A C2A 1.531(6) . ?
C1A F15A 1.605(19) 2_677 ?
C2A C7A 0.26(3) 2_677 ?
C2A F13A 1.10(2) 2_677 ?
C2A C8A 1.50(3) 2_677 ?
C2A F14A 1.50(2) 2_677 ?
C2A C3A 1.521(6) . ?
C2A C6A 1.66(3) 2_677 ?
C3A C6A 0.372(18) 2_677 ?
C3A C5A 1.36(4) 2_677 ?
C3A C7A 1.43(4) 2_677 ?
C3A F12A 1.524(14) 2_677 ?
C3A C4A 1.531(6) . ?
C3A F11A 1.65(2) 2_677 ?
C4A C5A 0.44(2) 2_677 ?
C4A F9A 1.05(3) 2_677 ?
C4A F10A 1.25(3) 2_677 ?
C4A C5A 1.535(6) . ?
C4A C6A 1.76(3) 2_677 ?
C4A C4A 1.82(3) 2_677 ?
C5A C4A 0.44(2) 2_677 ?
C5A C5A 1.34(4) 2_677 ?
C5A C3A 1.36(4) 2_677 ?
C5A C6A 1.532(6) . ?
C5A F8A 1.64(2) 2_677 ?
C5A F7A 1.64(4) 2_677 ?
C6A C3A 0.372(18) 2_677 ?
C6A F6A 0.977(19) 2_677 ?
C6A F5A 1.443(18) 2_677 ?
C6A C7A 1.537(6) . ?
C6A C2A 1.66(3) 2_677 ?
C6A C4A 1.76(3) 2_677 ?
C7A C2A 0.26(3) 2_677 ?
C7A F3A 1.287(16) 2_677 ?
C7A C3A 1.43(4) 2_677 ?
C7A C1A 1.49(3) 2_677 ?
C7A C8A 1.525(6) . ?
C7A F4A 1.59(3) 2_677 ?
C8A C1A 0.39(2) 2_677 ?
C8A F1A 1.320(18) 2_677 ?
C8A C2A 1.50(3) 2_677 ?
C8A F2A 1.71(2) 2_677 ?
C8A I1A 2.059(17) 2_677 ?
I1B C1B 2.147(13) . ?
F1B C1B 1.344(6) . ?
F2B C1B 1.344(6) . ?
F3B C2B 1.344(6) . ?
F4B C2B 1.344(6) . ?
F5B C3B 1.343(6) . ?
F6B C3B 1.344(6) . ?
F8B C4B 1.343(6) . ?
F7B C4B 1.343(6) . ?
C1B C2B 1.539(9) . ?
C2B C3B 1.541(9) . ?
C3B C4B 1.540(9) . ?
C4B C4B 1.539(9) 2_757 ?
F1C F15C 0.984(18) 2_567 ?
F1C C1C 1.380(7) . ?
F1C C8C 1.45(2) 2_567 ?
F1C F14C 1.68(3) 2_567 ?
F2C F16C 1.20(2) 2_567 ?
F2C C8C 1.37(2) 2_567 ?
F2C C1C 1.382(7) . ?
F2C F15C 1.60(2) 2_567 ?
F3C F13C 1.25(3) 2_567 ?
F3C C2C 1.381(7) . ?
F3C F16C 1.52(2) 2_567 ?
F4C C7C 1.08(2) 2_567 ?
F4C F14C 1.17(2) 2_567 ?
F4C F13C 1.28(2) 2_567 ?
F4C C2C 1.382(7) . ?
F5C F9C 1.26(2) 2_567 ?
F5C C5C 1.29(2) 2_567 ?
F5C F10C 1.334(19) 2_567 ?
F5C C3C 1.381(7) . ?
F6C C3C 1.381(7) . ?
F6C F9C 1.43(2) 2_567 ?
F6C F12C 1.60(3) 2_567 ?
F6C C6C 1.89(2) 2_567 ?
F6C C5C 1.91(2) 2_567 ?
F7C F11C 1.23(2) 2_567 ?
F7C F10C 1.37(3) 2_567 ?
F7C C4C 1.382(7) . ?
F8C F11C 1.22(2) 2_567 ?
F8C C6C 1.33(3) 2_567 ?
F8C C4C 1.382(7) . ?
F8C F12C 1.40(3) 2_567 ?
F9C F5C 1.26(2) 2_567 ?
F9C C5C 1.383(7) . ?
F9C C3C 1.41(2) 2_567 ?
F9C F6C 1.43(2) 2_567 ?
F10C F5C 1.334(19) 2_567 ?
F10C F7C 1.37(3) 2_567 ?
F10C C5C 1.382(7) . ?
F10C C4C 1.85(3) 2_567 ?
F11C C4C 1.12(2) 2_567 ?
F11C F8C 1.22(2) 2_567 ?
F11C F7C 1.23(2) 2_567 ?
F11C C6C 1.383(7) . ?
F12C C6C 1.383(7) . ?
F12C F8C 1.40(3) 2_567 ?
F12C F6C 1.60(3) 2_567 ?
F12C C4C 1.75(2) 2_567 ?
F12C C3C 1.82(2) 2_567 ?
F13C C2C 1.076(19) 2_567 ?
F13C F3C 1.25(3) 2_567 ?
F13C F4C 1.28(2) 2_567 ?
F13C C7C 1.381(7) . ?
F14C F4C 1.17(2) 2_567 ?
F14C C7C 1.378(7) . ?
F14C F1C 1.68(3) 2_567 ?
F15C F1C 0.984(18) 2_567 ?
F15C C1C 1.30(2) 2_567 ?
F15C C8C 1.380(7) . ?
F15C F2C 1.60(2) 2_567 ?
F16C F2C 1.20(2) 2_567 ?
F16C C8C 1.382(7) . ?
F16C C1C 1.47(2) 2_567 ?
F16C F3C 1.52(2) 2_567 ?
F16C C2C 1.59(2) 2_567 ?
C1C C8C 0.10(2) 2_567 ?
C1C F15C 1.30(2) 2_567 ?
C1C F16C 1.47(2) 2_567 ?
C1C C2C 1.514(10) . ?
C1C C7C 1.56(2) 2_567 ?
C2C C7C 0.62(2) 2_567 ?
C2C F13C 1.076(19) 2_567 ?
C2C C8C 1.43(2) 2_567 ?
C2C C3C 1.515(10) . ?
C2C F16C 1.59(2) 2_567 ?
C2C C6C 1.82(2) 2_567 ?
C3C C6C 0.96(2) 2_567 ?
C3C C5C 1.15(2) 2_567 ?
C3C F9C 1.41(2) 2_567 ?
C3C C4C 1.514(10) . ?
C3C C7C 1.57(3) 2_567 ?
C3C F12C 1.82(2) 2_567 ?
C4C C6C 0.90(2) 2_567 ?
C4C F11C 1.12(2) 2_567 ?
C4C C5C 1.31(3) 2_567 ?
C4C C5C 1.513(10) . ?
C4C F12C 1.75(2) 2_567 ?
C4C F10C 1.85(3) 2_567 ?
C5C C3C 1.15(2) 2_567 ?
C5C F5C 1.29(2) 2_567 ?
C5C C4C 1.31(3) 2_567 ?
C5C C6C 1.515(10) . ?
C5C F6C 1.91(2) 2_567 ?
C5C C5C 1.92(3) 2_567 ?
C6C C4C 0.90(2) 2_567 ?
C6C C3C 0.96(2) 2_567 ?
C6C F8C 1.33(3) 2_567 ?
C6C C7C 1.514(10) . ?
C6C C2C 1.82(2) 2_567 ?
C6C F6C 1.89(2) 2_567 ?
C7C C2C 0.62(2) 2_567 ?
C7C F4C 1.08(2) 2_567 ?
C7C C8C 1.512(10) . ?
C7C C1C 1.56(2) 2_567 ?
C7C C3C 1.57(3) 2_567 ?
C8C C1C 0.10(2) 2_567 ?
C8C F2C 1.37(2) 2_567 ?
C8C C2C 1.43(2) 2_567 ?
C8C F1C 1.45(2) 2_567 ?
F1D C1D 1.352(6) . ?
F2D C1D 1.353(7) . ?
F3D C2D 1.353(6) . ?
F4D C2D 1.352(6) . ?
F5D C3D 1.353(6) . ?
F6D C3D 1.355(6) . ?
F7D C4D 1.353(6) . ?
F8D C4D 1.352(6) . ?
F9D C5D 1.352(6) . ?
F10D C5D 1.352(7) . ?
F11D C6D 1.352(7) . ?
F12D C6D 1.351(7) . ?
F13D C7D 1.351(7) . ?
F14D C7D 1.352(7) . ?
F15D C8D 1.351(7) . ?
F16D C8D 1.352(7) . ?
C1D C2D 1.546(10) . ?
C2D C3D 1.547(9) . ?
C3D C4D 1.548(10) . ?
C4D C5D 1.545(10) . ?
C5D C6D 1.545(9) . ?
C6D C7D 1.544(10) . ?
C7D C8D 1.545(10) . ?

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 Na1 O4 103.34(15) . . ?
O1 Na1 O5 103.48(15) . . ?
O4 Na1 O5 103.72(15) . . ?
O1 Na1 O6 155.84(16) . . ?
O4 Na1 O6 100.06(15) . . ?
O5 Na1 O6 64.74(13) . . ?
O1 Na1 O2 64.89(13) . . ?
O4 Na1 O2 155.72(15) . . ?
O5 Na1 O2 99.80(15) . . ?
O6 Na1 O2 95.27(14) . . ?
O1 Na1 O3 99.36(14) . . ?
O4 Na1 O3 64.81(13) . . ?
O5 Na1 O3 156.41(16) . . ?
O6 Na1 O3 95.90(14) . . ?
O2 Na1 O3 95.11(14) . . ?
O1 Na1 N1 65.18(14) . . ?
O4 Na1 N1 65.16(14) . . ?
O5 Na1 N1 64.91(13) . . ?
O6 Na1 N1 121.16(15) . . ?
O2 Na1 N1 121.45(15) . . ?
O3 Na1 N1 121.36(15) . . ?
C2 O1 C3 110.1(4) . . ?
C2 O1 Na1 122.4(3) . . ?
C3 O1 Na1 119.3(3) . . ?
C4 O2 C5 112.4(4) . . ?
C4 O2 Na1 99.8(3) . . ?
C5 O2 Na1 124.7(3) . . ?
C9 O3 C8 112.5(4) . . ?
C9 O3 Na1 99.1(3) . . ?
C8 O3 Na1 124.0(3) . . ?
C10 O4 C11 110.7(4) . . ?
C10 O4 Na1 118.8(3) . . ?
C11 O4 Na1 122.4(3) . . ?
C15 O5 C14 110.7(4) . . ?
C15 O5 Na1 118.9(3) . . ?
C14 O5 Na1 122.3(3) . . ?
C17 O6 C16 113.3(4) . . ?
C17 O6 Na1 123.6(3) . . ?
C16 O6 Na1 99.5(3) . . ?
C13 N1 C1 110.8(4) . . ?
C13 N1 C12 110.7(4) . . ?
C1 N1 C12 110.3(4) . . ?
C13 N1 Na1 108.5(3) . . ?
C1 N1 Na1 108.1(3) . . ?
C12 N1 Na1 108.3(3) . . ?
C7 N2 C18 112.0(5) . . ?
C7 N2 C6 111.1(4) . . ?
C18 N2 C6 111.0(5) . . ?
N1 C1 C2 112.6(4) . . ?
O1 C2 C1 108.7(4) . . ?
O1 C3 C4 107.7(4) . . ?
O2 C4 C3 107.7(4) . . ?
O2 C5 C6 112.7(5) . . ?
N2 C6 C5 112.2(5) . . ?
N2 C7 C8 112.5(5) . . ?
O3 C8 C7 113.1(5) . . ?
O3 C9 C10 108.0(4) . . ?
O4 C10 C9 108.2(4) . . ?
O4 C11 C12 108.5(4) . . ?
N1 C12 C11 112.5(4) . . ?
N1 C13 C14 112.5(4) . . ?
O5 C14 C13 108.4(4) . . ?
O5 C15 C16 108.2(4) . . ?
O6 C16 C15 107.8(5) . . ?
O6 C17 C18 113.4(5) . . ?
N2 C18 C17 111.6(5) . . ?
C8A I1A C1A 9.2(5) 2_677 . ?
F15A F1A C8A 65.0(10) 2_677 2_677 ?
F15A F1A F16A 122.8(14) 2_677 2_677 ?
C8A F1A F16A 60.5(8) 2_677 2_677 ?
F15A F1A C1A 79.7(12) 2_677 . ?
C8A F1A C1A 17.0(10) 2_677 . ?
F16A F1A C1A 44.1(9) 2_677 . ?
F16A F2A C1A 48.4(12) 2_677 . ?
F16A F2A C8A 50.2(11) 2_677 2_677 ?
C1A F2A C8A 4.3(13) . 2_677 ?
F14A F3A C7A 75.2(10) 2_677 2_677 ?
F14A F3A C2A 85.5(14) 2_677 . ?
C7A F3A C2A 11.3(11) 2_677 . ?
F14A F3A F13A 128.6(15) 2_677 2_677 ?
C7A F3A F13A 55.1(11) 2_677 2_677 ?
C2A F3A F13A 44.0(11) . 2_677 ?
F13A F4A C2A 55.5(18) 2_677 . ?
F13A F4A C7A 56.4(19) 2_677 2_677 ?
C2A F4A C7A 2.5(14) . 2_677 ?
F12A F5A C3A 77.3(8) 2_677 . ?
F12A F5A C6A 62.6(8) 2_677 2_677 ?
C3A F5A C6A 14.7(7) . 2_677 ?
F11A F6A C6A 115(3) 2_677 2_677 ?
F11A F6A C3A 112(3) 2_677 . ?
C6A F6A C3A 5.6(14) 2_677 . ?
F11A F6A F12A 164(4) 2_677 2_677 ?
C6A F6A F12A 58.1(8) 2_677 2_677 ?
C3A F6A F12A 62.5(7) . 2_677 ?
F9A F7A C4A 7(10) 2_677 . ?
F9A F7A C5A 13(10) 2_677 2_677 ?
C4A F7A C5A 12.4(8) . 2_677 ?
F10A F8A C4A 66(2) 2_677 . ?
F10A F8A C5A 54.6(14) 2_677 2_677 ?
C4A F8A C5A 12.4(13) . 2_677 ?
F7A F9A C4A 170(10) 2_677 2_677 ?
F7A F9A C5A 164(10) 2_677 . ?
C4A F9A C5A 15.2(12) 2_677 . ?
F8A F10A C4A 78(3) 2_677 2_677 ?
F8A F10A C5A 96(2) 2_677 . ?
C4A F10A C5A 18.9(11) 2_677 . ?
F6A F11A C6A 41(2) 2_677 . ?
F6A F11A C3A 48(2) 2_677 2_677 ?
C6A F11A C3A 8.1(6) . 2_677 ?
F5A F12A C6A 71.8(11) 2_677 . ?
F5A F12A C3A 58.7(6) 2_677 2_677 ?
C6A F12A C3A 13.1(8) . 2_677 ?
F5A F12A F6A 109.1(9) 2_677 2_677 ?
C6A F12A F6A 38.0(8) . 2_677 ?
C3A F12A F6A 50.8(4) 2_677 2_677 ?
F4A F13A C2A 94(3) 2_677 2_677 ?
F4A F13A C7A 98(3) 2_677 . ?
C2A F13A C7A 5.3(13) 2_677 . ?
F4A F13A F3A 150(3) 2_677 2_677 ?
C2A F13A F3A 56.6(14) 2_677 2_677 ?
C7A F13A F3A 52.0(8) . 2_677 ?
F3A F14A C7A 68.4(14) 2_677 . ?
F3A F14A C2A 61.5(14) 2_677 2_677 ?
C7A F14A C2A 8.2(9) . 2_677 ?
F1A F15A C8A 63.5(9) 2_677 . ?
F1A F15A C1A 55.2(8) 2_677 2_677 ?
C8A F15A C1A 11.2(10) . 2_677 ?
F2A F16A C1A 90.4(19) 2_677 2_677 ?
F2A F16A F1A 159(2) 2_677 2_677 ?
C1A F16A F1A 68.6(12) 2_677 2_677 ?
F2A F16A C8A 99.4(18) 2_677 . ?
C1A F16A C8A 10.3(13) 2_677 . ?
F1A F16A C8A 59.4(10) 2_677 . ?
C8A C1A F16A 142(4) 2_677 2_677 ?
C8A C1A F2A 161(6) 2_677 . ?
F16A C1A F2A 41.1(13) 2_677 . ?
C8A C1A F1A 79(3) 2_677 . ?
F16A C1A F1A 67.3(14) 2_677 . ?
F2A C1A F1A 108.4(8) . . ?
C8A C1A C7A 88(5) 2_677 2_677 ?
F16A C1A C7A 121(2) 2_677 2_677 ?
F2A C1A C7A 103.3(15) . 2_677 ?
F1A C1A C7A 118.2(15) . 2_677 ?
C8A C1A C2A 78(5) 2_677 . ?
F16A C1A C2A 130.6(17) 2_677 . ?
F2A C1A C2A 112.3(14) . . ?
F1A C1A C2A 116.5(12) . . ?
C7A C1A C2A 9.8(10) 2_677 . ?
C8A C1A F15A 41(3) 2_677 2_677 ?
F16A C1A F15A 111.4(14) 2_677 2_677 ?
F2A C1A F15A 152.1(13) . 2_677 ?
F1A C1A F15A 45.0(10) . 2_677 ?
C7A C1A F15A 87.7(12) 2_677 2_677 ?
C2A C1A F15A 81.2(11) . 2_677 ?
C8A C1A I1A 57(4) 2_677 . ?
F16A C1A I1A 119.3(18) 2_677 . ?
F2A C1A I1A 104.1(13) . . ?
F1A C1A I1A 108.6(12) . . ?
C7A C1A I1A 113.2(10) 2_677 . ?
C2A C1A I1A 106.2(7) . . ?
F15A C1A I1A 94.6(9) 2_677 . ?
C7A C2A F13A 152(6) 2_677 2_677 ?
C7A C2A F3A 76(4) 2_677 . ?
F13A C2A F3A 79(2) 2_677 . ?
C7A C2A F4A 165(9) 2_677 . ?
F13A C2A F4A 30.6(19) 2_677 . ?
F3A C2A F4A 110.0(9) . . ?
C7A C2A C8A 90(7) 2_677 2_677 ?
F13A C2A C8A 112(2) 2_677 2_677 ?
F3A C2A C8A 115.3(15) . 2_677 ?
F4A C2A C8A 99.4(18) . 2_677 ?
C7A C2A F14A 47(4) 2_677 2_677 ?
F13A C2A F14A 111.7(16) 2_677 2_677 ?
F3A C2A F14A 33.0(10) . 2_677 ?
F4A C2A F14A 142.3(13) . 2_677 ?
C8A C2A F14A 96.0(13) 2_677 2_677 ?
C7A C2A C3A 64(7) 2_677 . ?
F13A C2A C3A 110.6(17) 2_677 . ?
F3A C2A C3A 104.6(12) . . ?
F4A C2A C3A 100.7(19) . . ?
C8A C2A C3A 125.2(12) 2_677 . ?
F14A C2A C3A 98.1(11) 2_677 . ?
C7A C2A C1A 76(8) 2_677 . ?
F13A C2A C1A 125.9(18) 2_677 . ?
F3A C2A C1A 109.0(12) . . ?
F4A C2A C1A 114.2(16) . . ?
C8A C2A C1A 14.8(8) 2_677 . ?
F14A C2A C1A 84.6(12) 2_677 . ?
C3A C2A C1A 117.8(8) . . ?
C7A C2A C6A 58(7) 2_677 2_677 ?
F13A C2A C6A 121(2) 2_677 2_677 ?
F3A C2A C6A 111.4(16) . 2_677 ?
F4A C2A C6A 107.0(18) . 2_677 ?
C8A C2A C6A 112.9(9) 2_677 2_677 ?
F14A C2A C6A 98.2(12) 2_677 2_677 ?
C3A C2A C6A 12.5(9) . 2_677 ?
C1A C2A C6A 105.4(11) . 2_677 ?
C6A C3A F6A 15(4) 2_677 . ?
C6A C3A F5A 99(3) 2_677 . ?
F6A C3A F5A 110.3(8) . . ?
C6A C3A C5A 111(6) 2_677 2_677 ?
F6A C3A C5A 99.3(16) . 2_677 ?
F5A C3A C5A 96.3(15) . 2_677 ?
C6A C3A C7A 100(6) 2_677 2_677 ?
F6A C3A C7A 105.6(16) . 2_677 ?
F5A C3A C7A 107.2(14) . 2_677 ?
C5A C3A C7A 136.6(14) 2_677 2_677 ?
C6A C3A C2A 105(6) 2_677 . ?
F6A C3A C2A 112.5(12) . . ?
F5A C3A C2A 98.3(12) . . ?
C5A C3A C2A 137.4(13) 2_677 . ?
C7A C3A C2A 9.5(10) 2_677 . ?
C6A C3A F12A 55(2) 2_677 2_677 ?
F6A C3A F12A 66.7(8) . 2_677 ?
F5A C3A F12A 44.0(7) . 2_677 ?
C5A C3A F12A 108.9(15) 2_677 2_677 ?
C7A C3A F12A 113.4(15) 2_677 2_677 ?
C2A C3A F12A 109.4(10) . 2_677 ?
C6A C3A C4A 122(6) 2_677 . ?
F6A C3A C4A 108.8(13) . . ?
F5A C3A C4A 104.1(13) . . ?
C5A C3A C4A 15.9(11) 2_677 . ?
C7A C3A C4A 120.7(11) 2_677 . ?
C2A C3A C4A 121.7(8) . . ?
F12A C3A C4A 124.1(10) 2_677 . ?
C6A C3A F11A 31(3) 2_677 2_677 ?
F6A C3A F11A 19.7(8) . 2_677 ?
F5A C3A F11A 129.6(11) . 2_677 ?
C5A C3A F11A 98.5(14) 2_677 2_677 ?
C7A C3A F11A 93.8(12) 2_677 2_677 ?
C2A C3A F11A 102.3(10) . 2_677 ?
F12A C3A F11A 85.7(10) 2_677 2_677 ?
C4A C3A F11A 103.1(11) . 2_677 ?
C5A C4A F9A 126(5) 2_677 2_677 ?
C5A C4A F10A 92(5) 2_677 2_677 ?
F9A C4A F10A 142(2) 2_677 2_677 ?
C5A C4A F8A 126(5) 2_677 . ?
F9A C4A F8A 107(2) 2_677 . ?
F10A C4A F8A 36.0(11) 2_677 . ?
C5A C4A F7A 126(5) 2_677 . ?
F9A C4A F7A 2(6) 2_677 . ?
F10A C4A F7A 141.5(18) 2_677 . ?
F8A C4A F7A 107.3(8) . . ?
C5A C4A C3A 59(5) 2_677 . ?
F9A C4A C3A 112(3) 2_677 . ?
F10A C4A C3A 86.1(14) 2_677 . ?
F8A C4A C3A 113.5(12) . . ?
F7A C4A C3A 110(2) . . ?
C5A C4A C5A 56(5) 2_677 . ?
F9A C4A C5A 103(3) 2_677 . ?
F10A C4A C5A 98.7(13) 2_677 . ?
F8A C4A C5A 105.9(11) . . ?
F7A C4A C5A 105(2) . . ?
C3A C4A C5A 114.3(7) . . ?
C5A C4A C6A 52(4) 2_677 2_677 ?
F9A C4A C6A 108(3) 2_677 2_677 ?
F10A C4A C6A 94.4(15) 2_677 2_677 ?
F8A C4A C6A 123.6(15) . 2_677 ?
F7A C4A C6A 106(2) . 2_677 ?
C3A C4A C6A 10.3(9) . 2_677 ?
C5A C4A C6A 106.9(11) . 2_677 ?
C5A C4A C4A 44(4) 2_677 2_677 ?
F9A C4A C4A 110(3) 2_677 2_677 ?
F10A C4A C4A 97.9(19) 2_677 2_677 ?
F8A C4A C4A 111.9(17) . 2_677 ?
F7A C4A C4A 111(3) . 2_677 ?
C3A C4A C4A 102.9(11) . 2_677 ?
C5A C4A C4A 11.4(10) . 2_677 ?
C6A C4A C4A 95.7(9) 2_677 2_677 ?
C4A C5A C5A 109(6) 2_677 2_677 ?
C4A C5A F10A 69(5) 2_677 . ?
C5A C5A F10A 105(2) 2_677 . ?
C4A C5A F9A 39(4) 2_677 . ?
C5A C5A F9A 99(3) 2_677 . ?
F10A C5A F9A 108.0(8) . . ?
C4A C5A C3A 105(6) 2_677 2_677 ?
C5A C5A C3A 145.7(19) 2_677 2_677 ?
F10A C5A C3A 90.1(14) . 2_677 ?
F9A C5A C3A 105(3) . 2_677 ?
C4A C5A C6A 115(5) 2_677 . ?
C5A C5A C6A 134.7(14) 2_677 . ?
F10A C5A C6A 102.0(12) . . ?
F9A C5A C6A 106(2) . . ?
C3A C5A C6A 13.1(9) 2_677 . ?
C4A C5A C4A 124(5) 2_677 . ?
C5A C5A C4A 15.6(10) 2_677 . ?
F10A C5A C4A 108.9(13) . . ?
F9A C5A C4A 111(3) . . ?
C3A C5A C4A 130.1(12) 2_677 . ?
C6A C5A C4A 119.7(8) . . ?
C4A C5A F8A 42(4) 2_677 2_677 ?
C5A C5A F8A 100.8(16) 2_677 2_677 ?
F10A C5A F8A 29.3(13) . 2_677 ?
F9A C5A F8A 80.2(13) . 2_677 ?
C3A C5A F8A 106.6(15) 2_677 2_677 ?
C6A C5A F8A 119.7(12) . 2_677 ?
C4A C5A F8A 112.0(10) . 2_677 ?
C4A C5A F7A 42(4) 2_677 2_677 ?
C5A C5A F7A 100(3) 2_677 2_677 ?
F10A C5A F7A 110(2) . 2_677 ?
F9A C5A F7A 3(2) . 2_677 ?
C3A C5A F7A 103(2) 2_677 2_677 ?
C6A C5A F7A 104(2) . 2_677 ?
C4A C5A F7A 112(2) . 2_677 ?
F8A C5A F7A 82.8(12) 2_677 2_677 ?
C3A C6A F6A 160(5) 2_677 2_677 ?
C3A C6A F11A 141(3) 2_677 . ?
F6A C6A F11A 23.8(9) 2_677 . ?
C3A C6A F12A 111(3) 2_677 . ?
F6A C6A F12A 83.9(12) 2_677 . ?
F11A C6A F12A 106.7(8) . . ?
C3A C6A F5A 66(3) 2_677 2_677 ?
F6A C6A F5A 128.4(12) 2_677 2_677 ?
F11A C6A F5A 152.0(10) . 2_677 ?
F12A C6A F5A 45.6(8) . 2_677 ?
C3A C6A C5A 56(6) 2_677 . ?
F6A C6A C5A 107.5(17) 2_677 . ?
F11A C6A C5A 105.2(14) . . ?
F12A C6A C5A 109.0(12) . . ?
F5A C6A C5A 84.7(12) 2_677 . ?
C3A C6A C7A 66(6) 2_677 . ?
F6A C6A C7A 120.3(14) 2_677 . ?
F11A C6A C7A 102.6(11) . . ?
F12A C6A C7A 117.3(11) . . ?
F5A C6A C7A 96.4(11) 2_677 . ?
C5A C6A C7A 114.8(7) . . ?
C3A C6A C2A 62(5) 2_677 2_677 ?
F6A C6A C2A 126.5(19) 2_677 2_677 ?
F11A C6A C2A 110.3(14) . 2_677 ?
F12A C6A C2A 111.0(14) . 2_677 ?
F5A C6A C2A 88.1(10) 2_677 2_677 ?
C5A C6A C2A 114.3(11) . 2_677 ?
C7A C6A C2A 8.3(9) . 2_677 ?
C3A C6A C4A 47(5) 2_677 2_677 ?
F6A C6A C4A 114(2) 2_677 2_677 ?
F11A C6A C4A 106.1(14) . 2_677 ?
F12A C6A C4A 120.0(14) . 2_677 ?
F5A C6A C4A 89.4(11) 2_677 2_677 ?
C5A C6A C4A 13.0(11) . 2_677 ?
C7A C6A C4A 102.3(12) . 2_677 ?
C2A C6A C4A 102.4(8) 2_677 2_677 ?
C2A C7A F3A 93(3) 2_677 2_677 ?
C2A C7A F14A 125(5) 2_677 . ?
F3A C7A F14A 36.4(14) 2_677 . ?
C2A C7A F13A 23(5) 2_677 . ?
F3A C7A F13A 72.9(17) 2_677 . ?
F14A C7A F13A 108.3(9) . . ?
C2A C7A C3A 107(8) 2_677 2_677 ?
F3A C7A C3A 112.4(18) 2_677 2_677 ?
F14A C7A C3A 111.4(17) . 2_677 ?
F13A C7A C3A 103.4(16) . 2_677 ?
C2A C7A C1A 95(8) 2_677 2_677 ?
F3A C7A C1A 113.9(17) 2_677 2_677 ?
F14A C7A C1A 92.4(13) . 2_677 ?
F13A C7A C1A 112.6(19) . 2_677 ?
C3A C7A C1A 127.5(12) 2_677 2_677 ?
C2A C7A C8A 80(8) 2_677 . ?
F3A C7A C8A 116.1(13) 2_677 . ?
F14A C7A C8A 102.3(12) . . ?
F13A C7A C8A 98.7(15) . . ?
C3A C7A C8A 130.7(12) 2_677 . ?
C1A C7A C8A 14.9(9) 2_677 . ?
C2A C7A C6A 114(7) 2_677 . ?
F3A C7A C6A 122.0(13) 2_677 . ?
F14A C7A C6A 112.5(12) . . ?
F13A C7A C6A 114.8(15) . . ?
C3A C7A C6A 13.8(8) 2_677 . ?
C1A C7A C6A 114.1(11) 2_677 . ?
C8A C7A C6A 118.7(7) . . ?
C2A C7A F4A 13(7) 2_677 2_677 ?
F3A C7A F4A 98.0(13) 2_677 2_677 ?
F14A C7A F4A 133.1(16) . 2_677 ?
F13A C7A F4A 25.1(16) . 2_677 ?
C3A C7A F4A 93.7(15) 2_677 2_677 ?
C1A C7A F4A 103.0(18) 2_677 2_677 ?
C8A C7A F4A 88.1(16) . 2_677 ?
C6A C7A F4A 101.1(15) . 2_677 ?
C1A C8A F1A 84(3) 2_677 2_677 ?
C1A C8A F16A 27(3) 2_677 . ?
F1A C8A F16A 60.0(12) 2_677 . ?
C1A C8A F15A 127(4) 2_677 . ?
F1A C8A F15A 51.5(11) 2_677 . ?
F16A C8A F15A 109.5(9) . . ?
C1A C8A C2A 87(5) 2_677 2_677 ?
F1A C8A C2A 119.9(17) 2_677 2_677 ?
F16A C8A C2A 109.1(17) . 2_677 ?
F15A C8A C2A 91.9(14) . 2_677 ?
C1A C8A C7A 77(5) 2_677 . ?
F1A C8A C7A 116.9(12) 2_677 . ?
F16A C8A C7A 99.4(13) . . ?
F15A C8A C7A 96.8(12) . . ?
C2A C8A C7A 9.9(10) 2_677 . ?
C1A C8A F2A 15(4) 2_677 2_677 ?
F1A C8A F2A 90.5(12) 2_677 2_677 ?
F16A C8A F2A 30.5(10) . 2_677 ?
F15A C8A F2A 138.7(13) . 2_677 ?
C2A C8A F2A 95.5(13) 2_677 2_677 ?
C7A C8A F2A 86.2(12) . 2_677 ?
C1A C8A I1A 114(5) 2_677 2_677 ?
F1A C8A I1A 120.8(14) 2_677 2_677 ?
F16A C8A I1A 114.0(12) . 2_677 ?
F15A C8A I1A 113.2(11) . 2_677 ?
C2A C8A I1A 117.1(9) 2_677 2_677 ?
C7A C8A I1A 122.0(8) . 2_677 ?
F2A C8A I1A 99.2(9) 2_677 2_677 ?
F1B C1B F2B 106.8(8) . . ?
F1B C1B C2B 112.8(10) . . ?
F2B C1B C2B 105.4(8) . . ?
F1B C1B I1B 108.6(9) . . ?
F2B C1B I1B 110.6(8) . . ?
C2B C1B I1B 112.5(7) . . ?
F3B C2B F4B 107.4(8) . . ?
F3B C2B C1B 109.8(7) . . ?
F4B C2B C1B 105.5(7) . . ?
F3B C2B C3B 106.8(7) . . ?
F4B C2B C3B 111.1(7) . . ?
C1B C2B C3B 115.9(10) . . ?
F5B C3B F6B 107.0(8) . . ?
F5B C3B C4B 108.7(7) . . ?
F6B C3B C4B 108.8(7) . . ?
F5B C3B C2B 108.4(6) . . ?
F6B C3B C2B 107.9(6) . . ?
C4B C3B C2B 115.7(10) . . ?
F7B C4B F8B 107.2(8) . . ?
F7B C4B C4B 108.8(8) . 2_757 ?
F8B C4B C4B 109.1(8) . 2_757 ?
F7B C4B C3B 108.0(6) . . ?
F8B C4B C3B 107.1(7) . . ?
C4B C4B C3B 116.2(10) 2_757 . ?
F15C F1C C1C 64.2(11) 2_567 . ?
F15C F1C C8C 65.7(11) 2_567 2_567 ?
C1C F1C C8C 2.8(10) . 2_567 ?
F15C F1C F14C 149.7(17) 2_567 2_567 ?
C1C F1C F14C 86.1(12) . 2_567 ?
C8C F1C F14C 84.4(13) 2_567 2_567 ?
F16C F2C C8C 64.6(9) 2_567 2_567 ?
F16C F2C C1C 68.9(13) 2_567 . ?
C8C F2C C1C 4.2(9) 2_567 . ?
F16C F2C F15C 112.6(13) 2_567 2_567 ?
C8C F2C F15C 54.8(7) 2_567 2_567 ?
C1C F2C F15C 51.2(8) . 2_567 ?
F13C F3C C2C 48.0(9) 2_567 . ?
F13C F3C F16C 114.3(13) 2_567 2_567 ?
C2C F3C F16C 66.4(11) . 2_567 ?
C7C F4C F14C 75.4(12) 2_567 2_567 ?
C7C F4C F13C 71.2(11) 2_567 2_567 ?
F14C F4C F13C 144.4(18) 2_567 2_567 ?
C7C F4C C2C 25.4(11) 2_567 . ?
F14C F4C C2C 97.3(16) 2_567 . ?
F13C F4C C2C 47.5(9) 2_567 . ?
F9C F5C C5C 65.6(9) 2_567 2_567 ?
F9C F5C F10C 127.9(15) 2_567 2_567 ?
C5C F5C F10C 63.4(9) 2_567 2_567 ?
F9C F5C C3C 64.6(11) 2_567 . ?
C5C F5C C3C 51.0(11) 2_567 . ?
F10C F5C C3C 90.5(13) 2_567 . ?
C3C F6C F9C 60.3(8) . 2_567 ?
C3C F6C F12C 74.8(12) . 2_567 ?
F9C F6C F12C 126.6(14) 2_567 2_567 ?
C3C F6C C6C 29.1(9) . 2_567 ?
F9C F6C C6C 85.9(9) 2_567 2_567 ?
F12C F6C C6C 45.7(7) 2_567 2_567 ?
C3C F6C C5C 36.9(9) . 2_567 ?
F9C F6C C5C 46.3(6) 2_567 2_567 ?
F12C F6C C5C 80.5(11) 2_567 2_567 ?
C6C F6C C5C 47.0(5) 2_567 2_567 ?
F11C F7C F10C 122.1(19) 2_567 2_567 ?
F11C F7C C4C 50.4(10) 2_567 . ?
F10C F7C C4C 84.3(15) 2_567 . ?
F11C F8C C6C 65.5(11) 2_567 2_567 ?
F11C F8C C4C 50.4(11) 2_567 . ?
C6C F8C C4C 38.6(11) 2_567 . ?
F11C F8C F12C 124.2(17) 2_567 2_567 ?
C6C F8C F12C 60.8(11) 2_567 2_567 ?
C4C F8C F12C 77.6(14) . 2_567 ?
F5C F9C C5C 58.5(10) 2_567 . ?
F5C F9C C3C 61.9(9) 2_567 2_567 ?
C5C F9C C3C 48.7(11) . 2_567 ?
F5C F9C F6C 119.6(16) 2_567 2_567 ?
C5C F9C F6C 85.2(15) . 2_567 ?
C3C F9C F6C 58.0(9) 2_567 2_567 ?
F5C F10C F7C 135.2(17) 2_567 2_567 ?
F5C F10C C5C 56.9(8) 2_567 . ?
F7C F10C C5C 91.8(15) 2_567 . ?
F5C F10C C4C 91.3(10) 2_567 2_567 ?
F7C F10C C4C 48.0(8) 2_567 2_567 ?
C5C F10C C4C 45.1(11) . 2_567 ?
C4C F11C F8C 72.1(12) 2_567 2_567 ?
C4C F11C F7C 72.0(13) 2_567 2_567 ?
F8C F11C F7C 143(2) 2_567 2_567 ?
C4C F11C C6C 40.3(12) 2_567 . ?
F8C F11C C6C 60.8(13) 2_567 . ?
F7C F11C C6C 95.4(17) 2_567 . ?
C6C F12C F8C 56.9(10) . 2_567 ?
C6C F12C F6C 78.3(13) . 2_567 ?
F8C F12C F6C 135.1(14) 2_567 2_567 ?
C6C F12C C4C 30.6(10) . 2_567 ?
F8C F12C C4C 50.6(7) 2_567 2_567 ?
F6C F12C C4C 89.8(12) 2_567 2_567 ?
C6C F12C C3C 31.3(10) . 2_567 ?
F8C F12C C3C 88.1(11) 2_567 2_567 ?
F6C F12C C3C 47.1(7) 2_567 2_567 ?
C4C F12C C3C 50.2(6) 2_567 2_567 ?
C2C F13C F3C 72.4(13) 2_567 2_567 ?
C2C F13C F4C 71.4(11) 2_567 2_567 ?
F3C F13C F4C 134(2) 2_567 2_567 ?
C2C F13C C7C 25.3(11) 2_567 . ?
F3C F13C C7C 97.4(16) 2_567 . ?
F4C F13C C7C 47.8(9) 2_567 . ?
F4C F14C C7C 49.3(9) 2_567 . ?
F4C F14C F1C 122.6(17) 2_567 2_567 ?
C7C F14C F1C 76.7(14) . 2_567 ?
F1C F15C C1C 72.8(11) 2_567 2_567 ?
F1C F15C C8C 73.8(15) 2_567 . ?
C1C F15C C8C 2.7(10) 2_567 . ?
F1C F15C F2C 127.2(15) 2_567 2_567 ?
C1C F15C F2C 55.9(7) 2_567 2_567 ?
C8C F15C F2C 54.4(9) . 2_567 ?
F2C F16C C8C 63.9(11) 2_567 . ?
F2C F16C C1C 61.6(9) 2_567 2_567 ?
C8C F16C C1C 2.4(8) . 2_567 ?
F2C F16C F3C 153.3(18) 2_567 2_567 ?
C8C F16C F3C 94.8(13) . 2_567 ?
C1C F16C F3C 97.0(13) 2_567 2_567 ?
F2C F16C C2C 117.3(14) 2_567 2_567 ?
C8C F16C C2C 56.9(12) . 2_567 ?
C1C F16C C2C 59.1(8) 2_567 2_567 ?
F3C F16C C2C 52.5(8) 2_567 2_567 ?
C8C C1C F15C 140(10) 2_567 2_567 ?
C8C C1C F1C 135(10) 2_567 . ?
F15C C1C F1C 43.0(8) 2_567 . ?
C8C C1C F2C 83(10) 2_567 . ?
F15C C1C F2C 73.0(11) 2_567 . ?
F1C C1C F2C 114.8(10) . . ?
C8C C1C F16C 34(10) 2_567 2_567 ?
F15C C1C F16C 114.9(13) 2_567 2_567 ?
F1C C1C F16C 141.2(15) . 2_567 ?
F2C C1C F16C 49.6(10) . 2_567 ?
C8C C1C C2C 34(10) 2_567 . ?
F15C C1C C2C 129.6(13) 2_567 . ?
F1C C1C C2C 103.1(12) . . ?
F2C C1C C2C 111.4(12) . . ?
F16C C1C C2C 64.7(11) 2_567 . ?
C8C C1C C7C 57(10) 2_567 2_567 ?
F15C C1C C7C 113.4(14) 2_567 2_567 ?
F1C C1C C7C 80.6(12) . 2_567 ?
F2C C1C C7C 126.6(14) . 2_567 ?
F16C C1C C7C 85.5(13) 2_567 2_567 ?
C2C C1C C7C 23.0(8) . 2_567 ?
C7C C2C F13C 106(2) 2_567 2_567 ?
C7C C2C F3C 163.2(17) 2_567 . ?
F13C C2C F3C 59.6(14) 2_567 . ?
C7C C2C F4C 48.7(16) 2_567 . ?
F13C C2C F4C 61.1(13) 2_567 . ?
F3C C2C F4C 114.7(10) . . ?
C7C C2C C8C 85(2) 2_567 2_567 ?
F13C C2C C8C 137(2) 2_567 2_567 ?
F3C C2C C8C 99.2(14) . 2_567 ?
F4C C2C C8C 105.9(14) . 2_567 ?
C7C C2C C1C 83(2) 2_567 . ?
F13C C2C C1C 137.5(17) 2_567 . ?
F3C C2C C1C 101.3(13) . . ?
F4C C2C C1C 104.1(12) . . ?
C8C C2C C1C 2.3(9) 2_567 . ?
C7C C2C C3C 83(2) 2_567 . ?
F13C C2C C3C 101.5(16) 2_567 . ?
F3C C2C C3C 107.4(14) . . ?
F4C C2C C3C 108.7(12) . . ?
C8C C2C C3C 121.0(11) 2_567 . ?
C1C C2C C3C 120.8(9) . . ?
C7C C2C F16C 132.0(19) 2_567 2_567 ?
F13C C2C F16C 120.7(16) 2_567 2_567 ?
F3C C2C F16C 61.1(9) . 2_567 ?
F4C C2C F16C 154.8(15) . 2_567 ?
C8C C2C F16C 54.0(8) 2_567 2_567 ?
C1C C2C F16C 56.2(9) . 2_567 ?
C3C C2C F16C 95.8(11) . 2_567 ?
C7C C2C C6C 51.7(19) 2_567 2_567 ?
F13C C2C C6C 111.5(18) 2_567 2_567 ?
F3C C2C C6C 139.1(15) . 2_567 ?
F4C C2C C6C 86.9(11) . 2_567 ?
C8C C2C C6C 108.0(10) 2_567 2_567 ?
C1C C2C C6C 106.6(11) . 2_567 ?
C3C C2C C6C 31.9(7) . 2_567 ?
F16C C2C C6C 112.6(10) 2_567 2_567 ?
C6C C3C C5C 91.1(16) 2_567 2_567 ?
C6C C3C F6C 106.5(18) 2_567 . ?
C5C C3C F6C 97.2(15) 2_567 . ?
C6C C3C F5C 131.5(17) 2_567 . ?
C5C C3C F5C 60.6(10) 2_567 . ?
F6C C3C F5C 115.0(10) . . ?
C6C C3C F9C 149(2) 2_567 2_567 ?
C5C C3C F9C 64.2(9) 2_567 2_567 ?
F6C C3C F9C 61.7(10) . 2_567 ?
F5C C3C F9C 53.5(10) . 2_567 ?
C6C C3C C4C 34.0(15) 2_567 . ?
C5C C3C C4C 57.1(12) 2_567 . ?
F6C C3C C4C 109.5(13) . . ?
F5C C3C C4C 105.5(12) . . ?
F9C C3C C4C 119.0(14) 2_567 . ?
C6C C3C C2C 91.6(15) 2_567 . ?
C5C C3C C2C 152.4(12) 2_567 . ?
F6C C3C C2C 108.3(13) . . ?
F5C C3C C2C 98.0(11) . . ?
F9C C3C C2C 119.0(13) 2_567 . ?
C4C C3C C2C 120.5(9) . . ?
C6C C3C C7C 68.9(13) 2_567 2_567 ?
C5C C3C C7C 148.9(13) 2_567 2_567 ?
F6C C3C C7C 111.0(13) . 2_567 ?
F5C C3C C7C 114.9(13) . 2_567 ?
F9C C3C C7C 141.3(14) 2_567 2_567 ?
C4C C3C C7C 99.6(11) . 2_567 ?
C2C C3C C7C 23.0(8) . 2_567 ?
C6C C3C F12C 48.4(13) 2_567 2_567 ?
C5C C3C F12C 97.6(14) 2_567 2_567 ?
F6C C3C F12C 58.1(12) . 2_567 ?
F5C C3C F12C 157.4(14) . 2_567 ?
F9C C3C F12C 113.5(14) 2_567 2_567 ?
C4C C3C F12C 62.4(10) . 2_567 ?
C2C C3C F12C 104.6(12) . 2_567 ?
C7C C3C F12C 86.8(12) 2_567 2_567 ?
C6C C4C F11C 85.8(17) 2_567 2_567 ?
C6C C4C C5C 84.3(13) 2_567 2_567 ?
F11C C4C C5C 143(2) 2_567 2_567 ?
C6C C4C F7C 114(2) 2_567 . ?
F11C C4C F7C 57.7(12) 2_567 . ?
C5C C4C F7C 94.5(16) 2_567 . ?
C6C C4C F8C 67.4(17) 2_567 . ?
F11C C4C F8C 57.5(13) 2_567 . ?
C5C C4C F8C 145.4(17) 2_567 . ?
F7C C4C F8C 114.7(10) . . ?
C6C C4C C5C 137.9(18) 2_567 . ?
F11C C4C C5C 124.3(16) 2_567 . ?
C5C C4C C5C 85.3(10) 2_567 . ?
F7C C4C C5C 107.0(13) . . ?
F8C C4C C5C 102.3(14) . . ?
C6C C4C C3C 36.8(11) 2_567 . ?
F11C C4C C3C 114.2(16) 2_567 . ?
C5C C4C C3C 47.5(12) 2_567 . ?
F7C C4C C3C 109.3(15) . . ?
F8C C4C C3C 102.6(14) . . ?
C5C C4C C3C 121.1(10) . . ?
C6C C4C F12C 51.7(12) 2_567 2_567 ?
F11C C4C F12C 106.4(14) 2_567 2_567 ?
C5C C4C F12C 95.3(13) 2_567 2_567 ?
F7C C4C F12C 161.8(14) . 2_567 ?
F8C C4C F12C 51.7(12) . 2_567 ?
C5C C4C F12C 89.0(12) . 2_567 ?
C3C C4C F12C 67.4(11) . 2_567 ?
C6C C4C F10C 94.8(16) 2_567 2_567 ?
F11C C4C F10C 97.2(17) 2_567 2_567 ?
C5C C4C F10C 48.2(9) 2_567 2_567 ?
F7C C4C F10C 47.7(12) . 2_567 ?
F8C C4C F10C 148.6(15) . 2_567 ?
C5C C4C F10C 107.8(11) . 2_567 ?
C3C C4C F10C 69.1(9) . 2_567 ?
F12C C4C F10C 136.0(12) 2_567 2_567 ?
C3C C5C F5C 68.4(11) 2_567 2_567 ?
C3C C5C C4C 75.4(11) 2_567 2_567 ?
F5C C5C C4C 124.2(17) 2_567 2_567 ?
C3C C5C F10C 98.6(15) 2_567 . ?
F5C C5C F10C 59.7(9) 2_567 . ?
C4C C5C F10C 86.7(15) 2_567 . ?
C3C C5C F9C 67.1(13) 2_567 . ?
F5C C5C F9C 55.9(10) 2_567 . ?
C4C C5C F9C 138.7(17) 2_567 . ?
F10C C5C F9C 114.8(10) . . ?
C3C C5C C4C 140.5(14) 2_567 . ?
F5C C5C C4C 139.5(12) 2_567 . ?
C4C C5C C4C 94.7(10) 2_567 . ?
F10C C5C C4C 119.3(14) . . ?
F9C C5C C4C 103.1(12) . . ?
C3C C5C C6C 39.3(9) 2_567 . ?
F5C C5C C6C 99.0(11) 2_567 . ?
C4C C5C C6C 36.1(11) 2_567 . ?
F10C C5C C6C 94.2(13) . . ?
F9C C5C C6C 104.4(13) . . ?
C4C C5C C6C 120.8(10) . . ?
C3C C5C F6C 45.9(8) 2_567 2_567 ?
F5C C5C F6C 91.3(11) 2_567 2_567 ?
C4C C5C F6C 92.6(12) 2_567 2_567 ?
F10C C5C F6C 142.8(14) . 2_567 ?
F9C C5C F6C 48.6(11) . 2_567 ?
C4C C5C F6C 97.9(11) . 2_567 ?
C6C C5C F6C 66.0(10) . 2_567 ?
C3C C5C C5C 115.8(13) 2_567 2_567 ?
F5C C5C C5C 169.9(17) 2_567 2_567 ?
C4C C5C C5C 51.8(8) 2_567 2_567 ?
F10C C5C C5C 110.2(15) . 2_567 ?
F9C C5C C5C 133.9(15) . 2_567 ?
C4C C5C C5C 43.0(7) . 2_567 ?
C6C C5C C5C 81.4(13) . 2_567 ?
F6C C5C C5C 98.0(12) 2_567 2_567 ?
C4C C6C C3C 109(2) 2_567 2_567 ?
C4C C6C F8C 74.0(14) 2_567 2_567 ?
C3C C6C F8C 163(2) 2_567 2_567 ?
C4C C6C F11C 53.8(14) 2_567 . ?
C3C C6C F11C 142.3(19) 2_567 . ?
F8C C6C F11C 53.7(11) 2_567 . ?
C4C C6C F12C 97.6(19) 2_567 . ?
C3C C6C F12C 100.3(19) 2_567 . ?
F8C C6C F12C 62.4(11) 2_567 . ?
F11C C6C F12C 114.3(10) . . ?
C4C C6C C7C 153.8(17) 2_567 . ?
C3C C6C C7C 74.9(16) 2_567 . ?
F8C C6C C7C 110.2(15) 2_567 . ?
F11C C6C C7C 106.6(14) . . ?
F12C C6C C7C 107.2(15) . . ?
C4C C6C C5C 59.6(15) 2_567 . ?
C3C C6C C5C 49.6(15) 2_567 . ?
F8C C6C C5C 129.7(17) 2_567 . ?
F11C C6C C5C 105.3(15) . . ?
F12C C6C C5C 103.7(13) . . ?
C7C C6C C5C 120.0(10) . . ?
C4C C6C C2C 149.6(17) 2_567 2_567 ?
C3C C6C C2C 56.5(11) 2_567 2_567 ?
F8C C6C C2C 128.5(16) 2_567 2_567 ?
F11C C6C C2C 118.7(15) . 2_567 ?
F12C C6C C2C 110.8(15) . 2_567 ?
C7C C6C C2C 18.6(8) . 2_567 ?
C5C C6C C2C 101.8(11) . 2_567 ?
C4C C6C F6C 110.8(18) 2_567 2_567 ?
C3C C6C F6C 44.4(12) 2_567 2_567 ?
F8C C6C F6C 118.3(14) 2_567 2_567 ?
F11C C6C F6C 162.8(16) . 2_567 ?
F12C C6C F6C 56.0(12) . 2_567 ?
C7C C6C F6C 90.4(13) . 2_567 ?
C5C C6C F6C 67.0(9) . 2_567 ?
C2C C6C F6C 78.5(11) 2_567 2_567 ?
C2C C7C F4C 105.9(19) 2_567 2_567 ?
C2C C7C F14C 147(3) 2_567 . ?
F4C C7C F14C 55.3(12) 2_567 . ?
C2C C7C F13C 48.4(16) 2_567 . ?
F4C C7C F13C 61.1(13) 2_567 . ?
F14C C7C F13C 115.3(10) . . ?
C2C C7C C8C 71(2) 2_567 . ?
F4C C7C C8C 119.1(18) 2_567 . ?
F14C C7C C8C 93.6(17) . . ?
F13C C7C C8C 107.6(15) . . ?
C2C C7C C6C 110(2) 2_567 . ?
F4C C7C C6C 116.9(17) 2_567 . ?
F14C C7C C6C 103.8(14) . . ?
F13C C7C C6C 113.8(16) . . ?
C8C C7C C6C 121.2(10) . . ?
C2C C7C C1C 74(2) 2_567 2_567 ?
F4C C7C C1C 118.4(19) 2_567 2_567 ?
F14C C7C C1C 90.7(16) . 2_567 ?
F13C C7C C1C 110.2(17) . 2_567 ?
C8C C7C C1C 3.3(8) . 2_567 ?
C6C C7C C1C 120.7(11) . 2_567 ?
C2C C7C C3C 74(2) 2_567 2_567 ?
F4C C7C C3C 124.6(19) 2_567 2_567 ?
F14C C7C C3C 139.3(17) . 2_567 ?
F13C C7C C3C 86.5(13) . 2_567 ?
C8C C7C C3C 112.7(14) . 2_567 ?
C6C C7C C3C 36.2(8) . 2_567 ?
C1C C7C C3C 114.5(12) 2_567 2_567 ?
C1C C8C F2C 92(10) 2_567 2_567 ?
C1C C8C F15C 38(10) 2_567 . ?
F2C C8C F15C 70.8(11) 2_567 . ?
C1C C8C F16C 144(10) 2_567 . ?
F2C C8C F16C 51.5(10) 2_567 . ?
F15C C8C F16C 115.3(10) . . ?
C1C C8C C2C 143(10) 2_567 2_567 ?
F2C C8C C2C 117.1(14) 2_567 2_567 ?
F15C C8C C2C 130.1(17) . 2_567 ?
F16C C8C C2C 69.0(13) . 2_567 ?
C1C C8C F1C 42(10) 2_567 2_567 ?
F2C C8C F1C 110.7(13) 2_567 2_567 ?
F15C C8C F1C 40.5(9) . 2_567 ?
F16C C8C F1C 142.3(15) . 2_567 ?
C2C C8C F1C 103.7(15) 2_567 2_567 ?
C1C C8C C7C 119(10) 2_567 . ?
F2C C8C C7C 131.7(14) 2_567 . ?
F15C C8C C7C 112.0(14) . . ?
F16C C8C C7C 90.5(15) . . ?
C2C C8C C7C 23.9(9) 2_567 . ?
F1C C8C C7C 80.2(13) 2_567 . ?
F1D C1D F2D 106.5(8) . . ?
F1D C1D C2D 106.3(14) . . ?
F2D C1D C2D 107.6(11) . . ?
F4D C2D F3D 107.5(8) . . ?
F4D C2D C1D 109.5(8) . . ?
F3D C2D C1D 107.7(10) . . ?
F4D C2D C3D 108.7(8) . . ?
F3D C2D C3D 106.5(8) . . ?
C1D C2D C3D 116.5(8) . . ?
F5D C3D F6D 106.8(7) . . ?
F5D C3D C2D 109.3(8) . . ?
F6D C3D C2D 108.6(9) . . ?
F5D C3D C4D 107.8(8) . . ?
F6D C3D C4D 107.8(8) . . ?
C2D C3D C4D 116.1(9) . . ?
F8D C4D F7D 107.5(7) . . ?
F8D C4D C5D 109.4(8) . . ?
F7D C4D C5D 108.1(8) . . ?
F8D C4D C3D 108.7(8) . . ?
F7D C4D C3D 106.2(8) . . ?
C5D C4D C3D 116.6(9) . . ?
F9D C5D F10D 107.3(8) . . ?
F9D C5D C6D 108.3(10) . . ?
F10D C5D C6D 109.3(10) . . ?
F9D C5D C4D 106.2(8) . . ?
F10D C5D C4D 107.8(10) . . ?
C6D C5D C4D 117.5(8) . . ?
F12D C6D F11D 107.3(9) . . ?
F12D C6D C7D 111.6(12) . . ?
F11D C6D C7D 107.8(18) . . ?
F12D C6D C5D 107.0(12) . . ?
F11D C6D C5D 105.5(19) . . ?
C7D C6D C5D 117.1(9) . . ?
F13D C7D F14D 107.4(8) . . ?
F13D C7D C6D 106(2) . . ?
F14D C7D C6D 110.4(12) . . ?
F13D C7D C8D 112(2) . . ?
F14D C7D C8D 103.9(12) . . ?
C6D C7D C8D 117.1(10) . . ?
F15D C8D F16D 108.2(8) . . ?
F15D C8D C7D 105.7(14) . . ?
F16D C8D C7D 104(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        31.09
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         3.376
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.222
####################################################################### 
# 
# 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_re210
_database_code_depnum_ccdc_archive 'CCDC 1505918'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 O6 K 1+), 2(Cl 1-), 3(C6 F12 I2),C2 H6 O'
_chemical_formula_sum            'C56 H78 Cl2 F36 I6 K2 N4 O13'
_chemical_formula_weight         2609.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.876(2)
_cell_length_b                   22.489(4)
_cell_length_c                   15.665(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.51(2)
_cell_angle_gamma                90.00
_cell_volume                     4460.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    29086
_cell_measurement_theta_min      2.261
_cell_measurement_theta_max      29.975

_exptl_crystal_description       'rhombic prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_correction_T_min  0.692785
_exptl_absorpt_correction_T_max  1.000000
_exptl_special_details           
; 
 OXFORD low temperature device.   
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            74973
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12998
_reflns_number_gt                11656
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). 
J. Appl. Cryst. 36, 1103.)
;
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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     
'calc w=1/[σ²(Fo²)+(0.0373P)²+21.7010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12998
_refine_ls_number_parameters     614
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.36997(11) 0.34098(6) 0.02957(7) 0.0444(3) Uani 1 1 d . . .
I1 I 0.84678(2) 0.292257(14) 0.498180(18) 0.03012(7) Uani 1 1 d . . .
C19 C 0.8335(3) 0.3871(2) 0.4806(3) 0.0323(9) Uani 1 1 d . . .
C20 C 0.9436(3) 0.4172(2) 0.5021(3) 0.0286(9) Uani 1 1 d . . .
C21 C 0.9443(3) 0.4857(2) 0.4965(3) 0.0276(8) Uani 1 1 d . . .
F1 F 0.7894(2) 0.40026(14) 0.3978(2) 0.0415(7) Uani 1 1 d . . .
F2 F 0.7702(3) 0.41087(15) 0.5313(2) 0.0525(9) Uani 1 1 d . . .
F3 F 1.0027(2) 0.39471(12) 0.4475(2) 0.0360(6) Uani 1 1 d . . .
F4 F 0.9872(3) 0.40178(16) 0.5835(2) 0.0545(10) Uani 1 1 d . . .
F5 F 0.8990(2) 0.50680(14) 0.5612(2) 0.0425(7) Uani 1 1 d . . .
F6 F 0.8863(2) 0.50289(12) 0.42055(17) 0.0326(6) Uani 1 1 d . . .
I2 I 0.43827(2) 0.365118(13) 0.223227(17) 0.02707(7) Uani 1 1 d . . .
C22 C 0.4914(4) 0.3875(2) 0.3581(3) 0.0311(9) Uani 1 1 d . . .
F7 F 0.5394(3) 0.44036(15) 0.36415(19) 0.0446(7) Uani 1 1 d . . .
F8 F 0.5636(2) 0.34724(16) 0.3966(2) 0.0468(8) Uani 1 1 d . . .
C23 C 0.4003(3) 0.3888(2) 0.4096(3) 0.0291(9) Uani 1 1 d . . .
F9 F 0.3368(2) 0.43453(14) 0.37999(18) 0.0402(7) Uani 1 1 d . . .
F10 F 0.3453(3) 0.33819(15) 0.39500(19) 0.0442(7) Uani 1 1 d . . .
C24 C 0.4351(4) 0.3956(2) 0.5094(3) 0.0351(10) Uani 1 1 d . A .
F11 F 0.5112(2) 0.43761(16) 0.52670(18) 0.0434(7) Uani 1 1 d . . .
F12 F 0.4758(4) 0.34390(18) 0.5417(2) 0.0667(11) Uani 1 1 d . . .
F13 F 0.3285(3) 0.4720(2) 0.5452(3) 0.0689(12) Uani 1 1 d . A .
F14 F 0.2546(3) 0.3863(2) 0.5203(2) 0.0623(11) Uani 1 1 d . A .
C25 C 0.3455(5) 0.4128(3) 0.5568(4) 0.0531(17) Uani 1 1 d D . .
C26A C 0.3763(5) 0.3889(3) 0.6566(4) 0.0295(16) Uani 0.650(9) 1 d PD A 1
F15A F 0.4704(7) 0.4175(7) 0.6862(8) 0.037(2) Uani 0.650(9) 1 d PD A 1
F16A F 0.3815(6) 0.3297(3) 0.6627(4) 0.0437(15) Uani 0.650(9) 1 d PD A 1
C27A C 0.2993(6) 0.4112(3) 0.7143(4) 0.0327(17) Uani 0.650(9) 1 d PD A 1
F17A F 0.2999(6) 0.4714(3) 0.7158(5) 0.0404(15) Uani 0.650(9) 1 d PD A 1
F18A F 0.2007(5) 0.3938(4) 0.6768(7) 0.041(2) Uani 0.650(9) 1 d PD A 1
I3A I 0.33588(9) 0.37627(12) 0.84486(14) 0.0278(3) Uani 0.650(9) 1 d PD A 1
C26B C 0.3464(8) 0.4230(4) 0.6545(5) 0.018(2) Uani 0.350(9) 1 d PD A 2
F15B F 0.4518(12) 0.4147(17) 0.6920(16) 0.053(6) Uani 0.350(9) 1 d PD A 2
F16B F 0.3011(9) 0.4708(5) 0.6808(7) 0.030(2) Uani 0.350(9) 1 d PD A 2
C27B C 0.2949(9) 0.3680(5) 0.6892(6) 0.026(3) Uani 0.350(9) 1 d PD A 2
F17B F 0.3280(10) 0.3188(4) 0.6508(6) 0.033(2) Uani 0.350(9) 1 d PD A 2
F18B F 0.1896(10) 0.3718(7) 0.6659(13) 0.045(4) Uani 0.350(9) 1 d PD A 2
I3B I 0.33534(16) 0.36037(19) 0.8272(2) 0.0238(4) Uani 0.350(9) 1 d PD A 2
K1 K -0.16208(9) 0.37101(4) -0.01048(6) 0.0321(2) Uani 1 1 d . B 1
N1 N -0.0743(4) 0.38517(19) 0.1807(3) 0.0363(9) Uani 1 1 d . . 2
C1 C -0.1087(5) 0.4433(2) 0.2079(3) 0.0449(13) Uani 1 1 d . . 2
H1A H -0.0709 0.4518 0.2661 0.054 Uiso 1 1 calc R . 2
H1B H -0.1833 0.4412 0.2104 0.054 Uiso 1 1 calc R . 2
C2 C -0.0911(5) 0.4940(2) 0.1488(3) 0.0408(12) Uani 1 1 d . . 2
H2A H -0.1127 0.5312 0.1715 0.049 Uiso 1 1 calc R . 2
H2B H -0.0167 0.4968 0.1456 0.049 Uiso 1 1 calc R . 2
O1 O -0.1518(3) 0.48319(14) 0.0645(2) 0.0357(7) Uani 1 1 d . . 2
C3 C -0.1479(5) 0.5323(2) 0.0077(4) 0.0460(13) Uani 1 1 d . . 2
H3A H -0.0773 0.5360 -0.0050 0.055 Uiso 1 1 calc R . 2
H3B H -0.1645 0.5686 0.0357 0.055 Uiso 1 1 calc R . 2
C4 C -0.2253(4) 0.5233(2) -0.0745(3) 0.0361(10) Uani 1 1 d . . 2
H4A H -0.2952 0.5169 -0.0615 0.043 Uiso 1 1 calc R . 2
H4B H -0.2277 0.5586 -0.1105 0.043 Uiso 1 1 calc R . 2
O2 O -0.1951(3) 0.47348(14) -0.1199(2) 0.0323(7) Uani 1 1 d . . 2
C5 C -0.2712(7) 0.4644(3) -0.1967(4) 0.070(2) Uani 1 1 d . . 2
H5A H -0.2779 0.5000 -0.2322 0.084 Uiso 1 1 calc R . 2
H5B H -0.3395 0.4556 -0.1819 0.084 Uiso 1 1 calc R . 2
C6 C 0.2642(10) 0.0867(3) 0.2543(4) 0.096(4) Uani 1 1 d . . 2
H6A H 0.3361 0.0793 0.2465 0.115 Uiso 1 1 calc R . 2
H6B H 0.2200 0.0884 0.1972 0.115 Uiso 1 1 calc R . 2
N2 N 0.2603(6) 0.1454(2) 0.2976(3) 0.0628(17) Uani 1 1 d . . 2
C7 C 0.1507(7) 0.1664(3) 0.2871(5) 0.081(3) Uani 1 1 d . . 2
H7A H 0.1061 0.1335 0.2976 0.097 Uiso 1 1 calc R . 2
H7B H 0.1277 0.1791 0.2274 0.097 Uiso 1 1 calc R . 2
C8 C 0.1353(5) 0.2160(3) 0.3453(4) 0.0615(19) Uani 1 1 d . . 2
H8A H 0.1821 0.2485 0.3374 0.074 Uiso 1 1 calc R . 2
H8B H 0.0632 0.2303 0.3307 0.074 Uiso 1 1 calc R . 2
C9 C 0.3264(8) 0.1889(3) 0.2617(4) 0.078(3) Uani 1 1 d . . 2
H9A H 0.3053 0.2286 0.2755 0.094 Uiso 1 1 calc R . 2
H9B H 0.3131 0.1851 0.1989 0.094 Uiso 1 1 calc R . 2
C10 C 0.4436(8) 0.1818(3) 0.2951(5) 0.084(3) Uani 1 1 d . . 2
H10A H 0.4658 0.1418 0.2841 0.101 Uiso 1 1 calc R . 2
H10B H 0.4830 0.2095 0.2658 0.101 Uiso 1 1 calc R . 2
O3 O 0.4631(3) 0.19331(17) 0.3853(3) 0.0538(11) Uani 1 1 d . . 2
C11 C 0.0740(6) 0.3039(3) -0.0786(7) 0.091(4) Uani 1 1 d . . 2
H11A H 0.1072 0.3415 -0.0881 0.110 Uiso 1 1 calc R . 2
H11B H 0.1070 0.2730 -0.1075 0.110 Uiso 1 1 calc R . 2
C12 C 0.0896(5) 0.2914(3) 0.0147(7) 0.088(3) Uani 1 1 d . . 2
H12A H 0.0518 0.2555 0.0244 0.106 Uiso 1 1 calc R . 2
H12B H 0.1641 0.2849 0.0370 0.106 Uiso 1 1 calc R . 2
O4 O 0.0528(3) 0.33955(16) 0.0601(3) 0.0479(10) Uani 1 1 d . . 2
C13 C 0.0834(4) 0.3318(3) 0.1508(5) 0.0580(18) Uani 1 1 d . . 2
H13A H 0.1598 0.3308 0.1664 0.070 Uiso 1 1 calc R . 2
H13B H 0.0559 0.2944 0.1681 0.070 Uiso 1 1 calc R . 2
C14 C 0.0410(5) 0.3822(3) 0.1963(4) 0.0509(15) Uani 1 1 d . . 2
H14A H 0.0667 0.3784 0.2582 0.061 Uiso 1 1 calc R . 2
H14B H 0.0682 0.4192 0.1774 0.061 Uiso 1 1 calc R . 2
O5 O -0.2447(3) 0.30264(17) 0.1093(3) 0.0444(9) Uani 1 1 d . . 2
C15 C -0.1176(5) 0.3369(3) 0.2270(3) 0.0493(14) Uani 1 1 d . . 2
H15A H -0.1072 0.3468 0.2882 0.059 Uiso 1 1 calc R . 2
H15B H -0.0782 0.3008 0.2213 0.059 Uiso 1 1 calc R . 2
C16 C -0.2323(5) 0.3251(3) 0.1951(4) 0.0488(14) Uani 1 1 d . . 2
H16A H -0.2580 0.2963 0.2325 0.059 Uiso 1 1 calc R . 2
H16B H -0.2725 0.3615 0.1958 0.059 Uiso 1 1 calc R . 2
O6 O 0.1565(3) 0.19713(18) 0.4332(3) 0.0484(10) Uani 1 1 d . . 2
C17 C -0.3492(6) 0.2818(5) 0.0797(6) 0.090(3) Uani 1 1 d . . 2
H17A H -0.3990 0.3143 0.0781 0.108 Uiso 1 1 calc R . 2
H17B H -0.3668 0.2515 0.1189 0.108 Uiso 1 1 calc R . 2
C18 C -0.3556(6) 0.2562(4) -0.0096(5) 0.072(2) Uani 1 1 d . . 2
H18A H -0.3002 0.2269 -0.0094 0.087 Uiso 1 1 calc R . 2
H18B H -0.4233 0.2369 -0.0280 0.087 Uiso 1 1 calc R . 2
O1S O -0.3846(6) 0.4199(3) 0.0000(6) 0.0459(18) Uani 0.50 1 d P C -3
H1S H -0.3493 0.3981 0.0360 0.069 Uiso 0.50 1 calc PR C -3
C1S C -0.4235(8) 0.4692(4) 0.0436(8) 0.046(3) Uani 0.50 1 d PD C -3
H1S1 H -0.3652 0.4952 0.0673 0.055 Uiso 0.50 1 calc PR C -3
H1S2 H -0.4548 0.4546 0.0913 0.055 Uiso 0.50 1 calc PR C -3
C2S C -0.5067(18) 0.5047(13) -0.0196(13) 0.052(5) Uani 0.50 1 d PD C -3
H2S1 H -0.5309 0.5377 0.0105 0.079 Uiso 0.50 1 calc PR C -3
H2S2 H -0.5654 0.4793 -0.0419 0.079 Uiso 0.50 1 calc PR C -3
H2S3 H -0.4757 0.5193 -0.0669 0.079 Uiso 0.50 1 calc PR C -3


_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
I1 C19 2.153(5) . ?
C19 F2 1.347(5) . ?
C19 F1 1.351(6) . ?
C19 C20 1.551(6) . ?
C20 F4 1.343(5) . ?
C20 F3 1.343(5) . ?
C20 C21 1.544(6) . ?
C21 F6 1.341(5) . ?
C21 F5 1.344(5) . ?
C21 C21 1.557(8) 3_766 ?
I2 C22 2.157(5) . ?
C22 F7 1.335(6) . ?
C22 F8 1.358(5) . ?
C22 C23 1.540(6) . ?
C23 F10 1.338(5) . ?
C23 F9 1.343(5) . ?
C23 C24 1.554(6) . ?
C24 F12 1.336(6) . ?
C24 F11 1.352(5) . ?
C24 C25 1.532(8) . ?
F13 C25 1.357(8) . ?
F14 C25 1.344(6) . ?
C25 C26B 1.545(10) . ?
C25 C26A 1.631(9) . ?
C26A F16A 1.336(9) . ?
C26A F15A 1.375(11) . ?
C26A C27A 1.541(9) . ?
C27A F17A 1.354(9) . ?
C27A F18A 1.356(9) . ?
C27A I3A 2.162(7) . ?
C26B F16B 1.322(13) . ?
C26B F15B 1.389(16) . ?
C26B C27B 1.548(12) . ?
C27B F18B 1.341(14) . ?
C27B F17B 1.363(13) . ?
C27B I3B 2.136(10) . ?
N1 C14 1.462(7) . ?
N1 C1 1.468(7) . ?
N1 C15 1.470(7) . ?
C1 C2 1.512(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.428(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1 C3 1.423(6) . ?
C3 C4 1.492(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.419(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O2 C5 1.422(7) . ?
C5 C6 1.497(10) 4_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.490(9) . ?
C6 C5 1.497(10) 4_666 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N2 C7 1.470(11) . ?
N2 C9 1.474(9) . ?
C7 C8 1.476(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O6 1.419(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.514(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O3 1.413(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O3 C11 1.438(9) 4_666 ?
C11 O3 1.438(9) 4_565 ?
C11 C12 1.467(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.422(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O4 C13 1.414(8) . ?
C13 C14 1.494(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O5 C16 1.417(7) . ?
O5 C17 1.421(8) . ?
C15 C16 1.494(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O6 C18 1.406(9) 4_666 ?
C17 C18 1.501(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O6 1.406(9) 4_565 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1S C1S 1.438(12) . ?
O1S H1S 0.8200 . ?
C1S C2S 1.542(9) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?

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
F2 C19 F1 106.5(4) . . ?
F2 C19 C20 109.0(4) . . ?
F1 C19 C20 108.7(4) . . ?
F2 C19 I1 111.1(3) . . ?
F1 C19 I1 110.4(3) . . ?
C20 C19 I1 110.9(3) . . ?
F4 C20 F3 108.7(4) . . ?
F4 C20 C21 107.8(4) . . ?
F3 C20 C21 109.3(3) . . ?
F4 C20 C19 107.5(4) . . ?
F3 C20 C19 107.4(4) . . ?
C21 C20 C19 116.0(4) . . ?
F6 C21 F5 108.7(4) . . ?
F6 C21 C20 109.2(3) . . ?
F5 C21 C20 107.6(3) . . ?
F6 C21 C21 107.4(4) . 3_766 ?
F5 C21 C21 108.8(4) . 3_766 ?
C20 C21 C21 115.0(5) . 3_766 ?
F7 C22 F8 107.0(4) . . ?
F7 C22 C23 109.4(4) . . ?
F8 C22 C23 107.8(4) . . ?
F7 C22 I2 109.7(3) . . ?
F8 C22 I2 110.4(3) . . ?
C23 C22 I2 112.4(3) . . ?
F10 C23 F9 108.8(4) . . ?
F10 C23 C22 108.9(4) . . ?
F9 C23 C22 107.9(4) . . ?
F10 C23 C24 107.6(4) . . ?
F9 C23 C24 108.5(4) . . ?
C22 C23 C24 114.9(4) . . ?
F12 C24 F11 108.3(4) . . ?
F12 C24 C25 108.2(5) . . ?
F11 C24 C25 108.0(4) . . ?
F12 C24 C23 108.5(4) . . ?
F11 C24 C23 109.6(4) . . ?
C25 C24 C23 114.1(4) . . ?
F14 C25 F13 105.7(5) . . ?
F14 C25 C24 110.9(4) . . ?
F13 C25 C24 107.4(5) . . ?
F14 C25 C26B 109.7(5) . . ?
F13 C25 C26B 87.6(5) . . ?
C24 C25 C26B 130.4(6) . . ?
F14 C25 C26A 107.7(5) . . ?
F13 C25 C26A 117.1(5) . . ?
C24 C25 C26A 108.0(5) . . ?
C26B C25 C26A 31.1(4) . . ?
F16A C26A F15A 114.3(9) . . ?
F16A C26A C27A 108.2(6) . . ?
F15A C26A C27A 105.8(8) . . ?
F16A C26A C25 113.3(6) . . ?
F15A C26A C25 102.4(7) . . ?
C27A C26A C25 112.6(5) . . ?
F17A C27A F18A 107.3(7) . . ?
F17A C27A C26A 109.5(6) . . ?
F18A C27A C26A 107.7(7) . . ?
F17A C27A I3A 110.4(5) . . ?
F18A C27A I3A 109.2(6) . . ?
C26A C27A I3A 112.6(4) . . ?
F16B C26B F15B 115.5(17) . . ?
F16B C26B C25 120.3(8) . . ?
F15B C26B C25 103.2(13) . . ?
F16B C26B C27B 107.4(9) . . ?
F15B C26B C27B 101.0(14) . . ?
C25 C26B C27B 107.5(7) . . ?
F18B C27B F17B 108.2(12) . . ?
F18B C27B C26B 109.2(10) . . ?
F17B C27B C26B 107.8(9) . . ?
F18B C27B I3B 109.2(10) . . ?
F17B C27B I3B 110.1(7) . . ?
C26B C27B I3B 112.2(6) . . ?
C14 N1 C1 110.1(4) . . ?
C14 N1 C15 110.4(4) . . ?
C1 N1 C15 110.7(4) . . ?
N1 C1 C2 114.0(4) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
O1 C2 C1 108.7(4) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C3 O1 C2 111.7(4) . . ?
O1 C3 C4 109.9(5) . . ?
O1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 109.8(4) . . ?
O2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 O2 C5 109.1(4) . . ?
O2 C5 C6 108.5(6) . 4_565 ?
O2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 4_565 . ?
O2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 4_565 . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C5 114.0(6) . 4_666 ?
N2 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 4_666 . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 4_666 . ?
H6A C6 H6B 107.6 . . ?
C7 N2 C9 110.6(6) . . ?
C7 N2 C6 110.2(7) . . ?
C9 N2 C6 110.2(6) . . ?
N2 C7 C8 114.1(6) . . ?
N2 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O6 C8 C7 110.5(5) . . ?
O6 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C10 114.0(6) . . ?
N2 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O3 C10 C9 108.1(5) . . ?
O3 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O3 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 O3 C11 112.5(6) . 4_666 ?
O3 C11 C12 110.2(5) 4_565 . ?
O3 C11 H11A 109.6 4_565 . ?
C12 C11 H11A 109.6 . . ?
O3 C11 H11B 109.6 4_565 . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C11 110.7(7) . . ?
O4 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 O4 C12 110.5(6) . . ?
O4 C13 C14 109.1(5) . . ?
O4 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N1 C14 C13 113.8(5) . . ?
N1 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 O5 C17 111.3(5) . . ?
N1 C15 C16 114.0(4) . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O5 C16 C15 108.3(5) . . ?
O5 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O5 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 O6 C8 111.8(5) 4_666 . ?
O5 C17 C18 108.5(5) . . ?
O5 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O5 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O6 C18 C17 108.3(6) 4_565 . ?
O6 C18 H18A 110.0 4_565 . ?
C17 C18 H18A 110.0 . . ?
O6 C18 H18B 110.0 4_565 . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S C2S 110.8(15) . . ?
O1S C1S H1S1 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.1 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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
F2 C19 C20 F4 66.3(5) . . . . ?
F1 C19 C20 F4 -177.9(4) . . . . ?
I1 C19 C20 F4 -56.3(4) . . . . ?
F2 C19 C20 F3 -176.9(4) . . . . ?
F1 C19 C20 F3 -61.1(5) . . . . ?
I1 C19 C20 F3 60.5(4) . . . . ?
F2 C19 C20 C21 -54.3(5) . . . . ?
F1 C19 C20 C21 61.4(5) . . . . ?
I1 C19 C20 C21 -177.0(3) . . . . ?
F4 C20 C21 F6 -170.2(3) . . . . ?
F3 C20 C21 F6 71.9(4) . . . . ?
C19 C20 C21 F6 -49.7(5) . . . . ?
F4 C20 C21 F5 -52.4(5) . . . . ?
F3 C20 C21 F5 -170.4(3) . . . . ?
C19 C20 C21 F5 68.1(5) . . . . ?
F4 C20 C21 C21 69.0(5) . . . 3_766 ?
F3 C20 C21 C21 -49.0(6) . . . 3_766 ?
C19 C20 C21 C21 -170.5(4) . . . 3_766 ?
F7 C22 C23 F10 173.0(4) . . . . ?
F8 C22 C23 F10 -71.1(5) . . . . ?
I2 C22 C23 F10 50.8(4) . . . . ?
F7 C22 C23 F9 55.0(5) . . . . ?
F8 C22 C23 F9 170.9(4) . . . . ?
I2 C22 C23 F9 -67.2(4) . . . . ?
F7 C22 C23 C24 -66.3(5) . . . . ?
F8 C22 C23 C24 49.7(5) . . . . ?
I2 C22 C23 C24 171.6(3) . . . . ?
F10 C23 C24 F12 47.3(5) . . . . ?
F9 C23 C24 F12 164.9(4) . . . . ?
C22 C23 C24 F12 -74.2(5) . . . . ?
F10 C23 C24 F11 165.3(4) . . . . ?
F9 C23 C24 F11 -77.1(5) . . . . ?
C22 C23 C24 F11 43.8(6) . . . . ?
F10 C23 C24 C25 -73.4(6) . . . . ?
F9 C23 C24 C25 44.2(6) . . . . ?
C22 C23 C24 C25 165.1(5) . . . . ?
F12 C24 C25 F14 -84.5(6) . . . . ?
F11 C24 C25 F14 158.5(5) . . . . ?
C23 C24 C25 F14 36.3(7) . . . . ?
F12 C24 C25 F13 160.4(4) . . . . ?
F11 C24 C25 F13 43.5(5) . . . . ?
C23 C24 C25 F13 -78.7(5) . . . . ?
F12 C24 C25 C26B 58.4(9) . . . . ?
F11 C24 C25 C26B -58.6(9) . . . . ?
C23 C24 C25 C26B 179.2(7) . . . . ?
F12 C24 C25 C26A 33.3(6) . . . . ?
F11 C24 C25 C26A -83.7(5) . . . . ?
C23 C24 C25 C26A 154.1(5) . . . . ?
F14 C25 C26A F16A 54.9(8) . . . . ?
F13 C25 C26A F16A 173.8(6) . . . . ?
C24 C25 C26A F16A -64.9(7) . . . . ?
C26B C25 C26A F16A 153.9(11) . . . . ?
F14 C25 C26A F15A 178.6(8) . . . . ?
F13 C25 C26A F15A -62.5(9) . . . . ?
C24 C25 C26A F15A 58.8(9) . . . . ?
C26B C25 C26A F15A -82.5(11) . . . . ?
F14 C25 C26A C27A -68.2(7) . . . . ?
F13 C25 C26A C27A 50.6(7) . . . . ?
C24 C25 C26A C27A 171.9(5) . . . . ?
C26B C25 C26A C27A 30.7(8) . . . . ?
F16A C26A C27A F17A 174.4(7) . . . . ?
F15A C26A C27A F17A 51.5(9) . . . . ?
C25 C26A C27A F17A -59.6(8) . . . . ?
F16A C26A C27A F18A -69.2(8) . . . . ?
F15A C26A C27A F18A 167.9(8) . . . . ?
C25 C26A C27A F18A 56.8(8) . . . . ?
F16A C26A C27A I3A 51.3(7) . . . . ?
F15A C26A C27A I3A -71.7(8) . . . . ?
C25 C26A C27A I3A 177.3(4) . . . . ?
F14 C25 C26B F16B -84.5(11) . . . . ?
F13 C25 C26B F16B 21.3(10) . . . . ?
C24 C25 C26B F16B 132.2(10) . . . . ?
C26A C25 C26B F16B -176.4(15) . . . . ?
F14 C25 C26B F15B 145.0(16) . . . . ?
F13 C25 C26B F15B -109.1(16) . . . . ?
C24 C25 C26B F15B 1.8(18) . . . . ?
C26A C25 C26B F15B 53.2(17) . . . . ?
F14 C25 C26B C27B 38.7(9) . . . . ?
F13 C25 C26B C27B 144.6(7) . . . . ?
C24 C25 C26B C27B -104.5(9) . . . . ?
C26A C25 C26B C27B -53.1(8) . . . . ?
F16B C26B C27B F18B 52.6(13) . . . . ?
F15B C26B C27B F18B 174.0(17) . . . . ?
C25 C26B C27B F18B -78.2(12) . . . . ?
F16B C26B C27B F17B 170.0(10) . . . . ?
F15B C26B C27B F17B -68.6(16) . . . . ?
C25 C26B C27B F17B 39.2(11) . . . . ?
F16B C26B C27B I3B -68.6(9) . . . . ?
F15B C26B C27B I3B 52.8(16) . . . . ?
C25 C26B C27B I3B 160.6(6) . . . . ?
C14 N1 C1 C2 72.1(6) . . . . ?
C15 N1 C1 C2 -165.6(5) . . . . ?
N1 C1 C2 O1 61.9(6) . . . . ?
C1 C2 O1 C3 173.7(4) . . . . ?
C2 O1 C3 C4 -171.1(4) . . . . ?
O1 C3 C4 O2 -65.2(6) . . . . ?
C3 C4 O2 C5 178.2(5) . . . . ?
C4 O2 C5 C6 177.5(6) . . . 4_565 ?
C5 C6 N2 C7 -75.6(9) 4_666 . . . ?
C5 C6 N2 C9 162.0(8) 4_666 . . . ?
C9 N2 C7 C8 -72.5(7) . . . . ?
C6 N2 C7 C8 165.4(5) . . . . ?
N2 C7 C8 O6 -65.2(8) . . . . ?
C7 N2 C9 C10 160.7(6) . . . . ?
C6 N2 C9 C10 -77.2(8) . . . . ?
N2 C9 C10 O3 -64.2(8) . . . . ?
C9 C10 O3 C11 -171.7(5) . . . 4_666 ?
O3 C11 C12 O4 -66.0(7) 4_565 . . . ?
C11 C12 O4 C13 -170.4(5) . . . . ?
C12 O4 C13 C14 -178.5(5) . . . . ?
C1 N1 C14 C13 -165.3(5) . . . . ?
C15 N1 C14 C13 72.3(6) . . . . ?
O4 C13 C14 N1 62.9(7) . . . . ?
C14 N1 C15 C16 -162.8(5) . . . . ?
C1 N1 C15 C16 75.1(6) . . . . ?
C17 O5 C16 C15 171.0(6) . . . . ?
N1 C15 C16 O5 66.5(6) . . . . ?
C7 C8 O6 C18 178.8(6) . . . 4_666 ?
C16 O5 C17 C18 -177.5(7) . . . . ?
O5 C17 C18 O6 -67.4(9) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.935
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_re193bt1
_database_code_depnum_ccdc_archive 'CCDC 1505919'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 K N2 O6 1+), 2(Cl 1-), 3(C8 F16 I2)'
_chemical_formula_sum            'C60 H72 Cl 2 F48 I6 K 2 N4 O12'
_chemical_formula_weight         2863.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3'
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.912(2)
_cell_length_b                   11.912(2)
_cell_length_c                   20.261(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2489.8(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    127(2)
_cell_measurement_reflns_used    9642
_cell_measurement_theta_min      2.216
_cell_measurement_theta_max      27.20
_exptl_crystal_description       pseudo-cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1378
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_correction_T_min  0.754077
_exptl_absorpt_correction_T_max  1.000000

_exptl_special_details           
; 
OXFORD low temperature device.
;

_diffrn_ambient_temperature      127(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            25438
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3841
_reflns_number_gt                3281
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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)+(0.0623P)²+4.2032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3841
_refine_ls_number_parameters     304
_refine_ls_number_restraints     557
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0000 0.0000 0.35498(11) 0.1184(11) Uani 1 3 d S . .
I1 I 0.22160(3) 0.16234(3) 0.254367(14) 0.06751(15) Uani 1 1 d D . .
C7 C 0.3764(11) 0.2689(13) 0.1889(7) 0.078(2) Uani 0.50 1 d PDU A 1
F1 F 0.4141(17) 0.1900(15) 0.1656(9) 0.166(7) Uani 0.50 1 d PDU A 1
F2 F 0.4792(15) 0.3662(17) 0.2152(8) 0.202(9) Uani 0.50 1 d PDU A 1
C8 C 0.3505(13) 0.3314(15) 0.1291(8) 0.0646(17) Uani 0.50 1 d PDU A 1
F3 F 0.2965(17) 0.3999(16) 0.1505(8) 0.118(5) Uani 0.50 1 d PDU A 1
F4 F 0.2529(18) 0.2424(17) 0.0919(8) 0.201(10) Uani 0.50 1 d PDU A 1
C9 C 0.4714(13) 0.4156(14) 0.0851(7) 0.0711(14) Uani 0.50 1 d PDU A 1
F5 F 0.5453(18) 0.3645(18) 0.0705(7) 0.123(6) Uani 0.50 1 d PDU A 1
F6 F 0.5534(17) 0.5261(15) 0.1137(9) 0.197(9) Uani 0.50 1 d PDU A 1
C10 C 0.4443(13) 0.4409(13) 0.0151(7) 0.0697(19) Uani 0.50 1 d PDU . 1
F7 F 0.4087(11) 0.3292(10) -0.0133(4) 0.084(3) Uani 0.50 1 d PDU B 1
F8 F 0.3399(8) 0.4543(9) 0.0184(5) 0.072(2) Uani 0.50 1 d PDU C 1
C11 C 0.4400(14) 0.4553(14) 0.0243(7) 0.0697(19) Uani 0.50 1 d PDU . 2
F9 F 0.3646(16) 0.3582(14) -0.0144(8) 0.167(7) Uani 0.50 1 d PDU D 2
F10 F 0.3750(14) 0.5189(12) 0.0349(7) 0.126(5) Uani 0.50 1 d PDU E 2
C12 C 0.4710(13) 0.4200(13) 0.0915(7) 0.0711(14) Uani 0.50 1 d PDU A 2
F11 F 0.5206(11) 0.5299(7) 0.1241(4) 0.072(2) Uani 0.50 1 d PDU A 2
F12 F 0.5592(11) 0.3842(10) 0.0924(5) 0.065(2) Uani 0.50 1 d PDU A 2
C13 C 0.3576(12) 0.3163(14) 0.1323(8) 0.0646(17) Uani 0.50 1 d PDU A 2
F13 F 0.2867(10) 0.2090(9) 0.0971(5) 0.081(2) Uani 0.50 1 d PDU A 2
F14 F 0.2758(10) 0.3599(13) 0.1421(7) 0.088(4) Uani 0.50 1 d PDU A 2
C14 C 0.3898(11) 0.2787(12) 0.1987(7) 0.078(2) Uani 0.50 1 d PDU A 2
F15 F 0.4661(9) 0.3826(7) 0.2335(4) 0.0638(18) Uani 0.50 1 d PDU A 2
F16 F 0.4573(12) 0.2205(11) 0.1875(5) 0.081(2) Uani 0.50 1 d PDU A 2
K1 K 0.3333 0.6667 0.44706(5) 0.0307(2) Uani 1 3 d S . 2
N1 N 0.3333 0.6667 0.5931(2) 0.0366(9) Uani 1 3 d S . .
C1 C 0.2719(4) 0.5314(3) 0.61668(17) 0.0441(7) Uani 1 1 d . . .
H1A H 0.2539 0.5298 0.6645 0.053 Uiso 1 1 calc R . .
H1B H 0.3337 0.4995 0.6109 0.053 Uiso 1 1 calc R . .
C2 C 0.1477(4) 0.4408(4) 0.58167(19) 0.0476(8) Uani 1 1 d . . .
H2A H 0.1110 0.3523 0.6001 0.057 Uiso 1 1 calc R . .
H2B H 0.0837 0.4697 0.5883 0.057 Uiso 1 1 calc R . .
O1 O 0.1727(2) 0.4394(2) 0.51335(12) 0.0416(5) Uani 1 1 d . . .
C3 C 0.0607(4) 0.3444(3) 0.4788(2) 0.0576(10) Uani 1 1 d . . .
H3A H -0.0111 0.3627 0.4845 0.069 Uiso 1 1 calc R . .
H3B H 0.0328 0.2574 0.4974 0.069 Uiso 1 1 calc R . .
C4 C 0.0901(4) 0.3458(4) 0.4076(2) 0.0566(10) Uani 1 1 d . . .
H4A H 0.1649 0.3320 0.4019 0.068 Uiso 1 1 calc R . .
H4B H 0.0146 0.2749 0.3847 0.068 Uiso 1 1 calc R . .
O2 O 0.1188(3) 0.4643(3) 0.38075(13) 0.0567(7) Uani 1 1 d D . .
N2 N 0.3333 0.6667 0.3020(2) 0.0416(10) Uani 1 3 d SD . .
C5A C 0.0987(8) 0.5001(10) 0.3144(4) 0.069(3) Uani 0.50 1 d PDU . 1
H5A1 H 0.0748 0.5685 0.3174 0.082 Uiso 0.50 1 calc PR . 1
H5A2 H 0.0272 0.4238 0.2922 0.082 Uiso 0.50 1 calc PR . 1
C6A C 0.2215(8) 0.5488(9) 0.2753(5) 0.055(2) Uani 0.50 1 d PDU . 1
H6A1 H 0.2441 0.4794 0.2731 0.066 Uiso 0.50 1 calc PR . 1
H6A2 H 0.2053 0.5668 0.2296 0.066 Uiso 0.50 1 calc PR . 1
C5B C 0.1368(7) 0.4462(6) 0.3109(3) 0.0378(13) Uani 0.50 1 d PDU . 2
H5B1 H 0.0528 0.3873 0.2895 0.045 Uiso 0.50 1 calc PR . 2
H5B2 H 0.1951 0.4099 0.3055 0.045 Uiso 0.50 1 calc PR . 2
C6B C 0.1977(7) 0.5823(7) 0.2815(5) 0.0429(19) Uani 0.50 1 d PDU . 2
H6B1 H 0.1940 0.5757 0.2328 0.051 Uiso 0.50 1 calc PR . 2
H6B2 H 0.1461 0.6226 0.2952 0.051 Uiso 0.50 1 calc PR . 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
I1 C7 2.104(7) . ?
I1 C14 2.105(7) . ?
C7 F2 1.306(12) . ?
C7 F1 1.315(11) . ?
C7 C8 1.533(11) . ?
C8 F3 1.338(12) . ?
C8 F4 1.346(12) . ?
C8 C9 1.558(11) . ?
C9 F6 1.317(12) . ?
C9 F5 1.331(12) . ?
C9 C10 1.517(10) . ?
C10 F7 1.311(12) . ?
C10 F8 1.333(11) . ?
C10 C10 1.50(3) 4_665 ?
C11 F9 1.311(12) . ?
C11 F10 1.344(12) . ?
C11 C12 1.523(10) . ?
C11 C11 1.62(3) 4_665 ?
C12 F11 1.313(11) . ?
C12 F12 1.318(11) . ?
C12 C13 1.538(10) . ?
C13 F14 1.328(11) . ?
C13 F13 1.333(11) . ?
C13 C14 1.527(11) . ?
C14 F15 1.316(12) . ?
C14 F16 1.316(12) . ?
K1 O1 2.759(2) 3_565 ?
K1 O1 2.759(2) 2_665 ?
K1 O1 2.759(2) . ?
K1 O2 2.826(3) . ?
K1 O2 2.826(3) 3_565 ?
K1 O2 2.826(3) 2_665 ?
K1 N2 2.939(5) . ?
K1 N1 2.958(5) . ?
N1 C1 1.477(4) 3_565 ?
N1 C1 1.477(4) 2_665 ?
N1 C1 1.477(4) . ?
C1 C2 1.503(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.418(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 C3 1.429(4) . ?
C3 C4 1.482(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.388(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 C5B 1.464(6) . ?
O2 C5A 1.466(7) . ?
N2 C6A 1.473(7) 3_565 ?
N2 C6A 1.473(7) . ?
N2 C6A 1.473(7) 2_665 ?
N2 C6B 1.473(7) 2_665 ?
N2 C6B 1.473(7) . ?
N2 C6B 1.473(7) 3_565 ?
C5A C6A 1.502(8) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C5B C6B 1.527(8) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 I1 C14 6.7(8) . . ?
F2 C7 F1 106.0(12) . . ?
F2 C7 C8 102.6(12) . . ?
F1 C7 C8 106.7(13) . . ?
F2 C7 I1 115.4(11) . . ?
F1 C7 I1 107.7(10) . . ?
C8 C7 I1 117.6(10) . . ?
F3 C8 F4 100.0(11) . . ?
F3 C8 C7 108.3(14) . . ?
F4 C8 C7 111.4(14) . . ?
F3 C8 C9 111.4(14) . . ?
F4 C8 C9 110.1(13) . . ?
C7 C8 C9 114.8(9) . . ?
F6 C9 F5 103.0(11) . . ?
F6 C9 C10 109.7(12) . . ?
F5 C9 C10 97.9(12) . . ?
F6 C9 C8 112.1(14) . . ?
F5 C9 C8 116.3(13) . . ?
C10 C9 C8 116.3(9) . . ?
F7 C10 F8 107.3(10) . . ?
F7 C10 C10 117.3(15) . 4_665 ?
F8 C10 C10 110.3(14) . 4_665 ?
F7 C10 C9 101.7(11) . . ?
F8 C10 C9 106.3(10) . . ?
C10 C10 C9 113.1(14) 4_665 . ?
F9 C11 F10 105.0(11) . . ?
F9 C11 C12 116.3(13) . . ?
F10 C11 C12 107.4(11) . . ?
F9 C11 C11 101.9(15) . 4_665 ?
F10 C11 C11 107.2(15) . 4_665 ?
C12 C11 C11 117.9(13) . 4_665 ?
F11 C12 F12 106.4(10) . . ?
F11 C12 C11 103.0(10) . . ?
F12 C12 C11 116.4(11) . . ?
F11 C12 C13 107.9(12) . . ?
F12 C12 C13 104.8(10) . . ?
C11 C12 C13 117.7(9) . . ?
F14 C13 F13 102.6(10) . . ?
F14 C13 C14 108.9(13) . . ?
F13 C13 C14 108.8(12) . . ?
F14 C13 C12 106.7(13) . . ?
F13 C13 C12 111.3(11) . . ?
C14 C13 C12 117.4(9) . . ?
F15 C14 F16 105.7(10) . . ?
F15 C14 C13 110.7(10) . . ?
F16 C14 C13 108.2(10) . . ?
F15 C14 I1 108.3(8) . . ?
F16 C14 I1 112.1(10) . . ?
C13 C14 I1 111.6(10) . . ?
O1 K1 O1 98.31(7) 3_565 2_665 ?
O1 K1 O1 98.31(7) 3_565 . ?
O1 K1 O1 98.31(7) 2_665 . ?
O1 K1 O2 111.84(9) 3_565 . ?
O1 K1 O2 144.63(9) 2_665 . ?
O1 K1 O2 60.45(7) . . ?
O1 K1 O2 60.45(7) 3_565 3_565 ?
O1 K1 O2 111.84(9) 2_665 3_565 ?
O1 K1 O2 144.63(9) . 3_565 ?
O2 K1 O2 99.26(7) . 3_565 ?
O1 K1 O2 144.63(9) 3_565 2_665 ?
O1 K1 O2 60.45(8) 2_665 2_665 ?
O1 K1 O2 111.84(9) . 2_665 ?
O2 K1 O2 99.26(7) . 2_665 ?
O2 K1 O2 99.26(7) 3_565 2_665 ?
O1 K1 N2 119.13(5) 3_565 . ?
O1 K1 N2 119.13(5) 2_665 . ?
O1 K1 N2 119.13(5) . . ?
O2 K1 N2 61.61(6) . . ?
O2 K1 N2 61.61(6) 3_565 . ?
O2 K1 N2 61.61(6) 2_665 . ?
O1 K1 N1 60.87(5) 3_565 . ?
O1 K1 N1 60.87(5) 2_665 . ?
O1 K1 N1 60.87(5) . . ?
O2 K1 N1 118.39(6) . . ?
O2 K1 N1 118.39(6) 3_565 . ?
O2 K1 N1 118.39(6) 2_665 . ?
N2 K1 N1 180.000(1) . . ?
C1 N1 C1 110.0(2) 3_565 2_665 ?
C1 N1 C1 110.0(2) 3_565 . ?
C1 N1 C1 110.0(2) 2_665 . ?
C1 N1 K1 108.9(2) 3_565 . ?
C1 N1 K1 108.9(2) 2_665 . ?
C1 N1 K1 108.9(2) . . ?
N1 C1 C2 113.8(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 C1 109.4(3) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C2 O1 C3 111.7(3) . . ?
C2 O1 K1 120.71(19) . . ?
C3 O1 K1 117.0(2) . . ?
O1 C3 C4 110.2(3) . . ?
O1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 C3 109.3(3) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 O2 C5B 102.1(4) . . ?
C4 O2 C5A 131.6(5) . . ?
C5B O2 C5A 38.1(4) . . ?
C4 O2 K1 109.8(2) . . ?
C5B O2 K1 116.7(3) . . ?
C5A O2 K1 113.4(4) . . ?
C6A N2 C6A 107.3(5) 3_565 . ?
C6A N2 C6A 107.3(5) 3_565 2_665 ?
C6A N2 C6A 107.3(5) . 2_665 ?
C6A N2 C6B 128.5(5) 3_565 2_665 ?
C6A N2 C6B 88.9(4) . 2_665 ?
C6A N2 C6B 23.8(4) 2_665 2_665 ?
C6A N2 C6B 88.9(4) 3_565 . ?
C6A N2 C6B 23.8(4) . . ?
C6A N2 C6B 128.5(5) 2_665 . ?
C6B N2 C6B 112.4(4) 2_665 . ?
C6A N2 C6B 23.8(4) 3_565 3_565 ?
C6A N2 C6B 128.5(5) . 3_565 ?
C6A N2 C6B 88.9(4) 2_665 3_565 ?
C6B N2 C6B 112.4(4) 2_665 3_565 ?
C6B N2 C6B 112.4(4) . 3_565 ?
C6A N2 K1 111.6(5) 3_565 . ?
C6A N2 K1 111.6(5) . . ?
C6A N2 K1 111.6(5) 2_665 . ?
C6B N2 K1 106.4(4) 2_665 . ?
C6B N2 K1 106.4(4) . . ?
C6B N2 K1 106.4(4) 3_565 . ?
O2 C5A C6A 109.1(8) . . ?
O2 C5A H5A1 109.9 . . ?
C6A C5A H5A1 109.9 . . ?
O2 C5A H5A2 109.9 . . ?
C6A C5A H5A2 109.9 . . ?
H5A1 C5A H5A2 108.3 . . ?
N2 C6A C5A 114.6(7) . . ?
N2 C6A H6A1 108.6 . . ?
C5A C6A H6A1 108.6 . . ?
N2 C6A H6A2 108.6 . . ?
C5A C6A H6A2 108.6 . . ?
H6A1 C6A H6A2 107.6 . . ?
O2 C5B C6B 104.3(6) . . ?
O2 C5B H5B1 110.9 . . ?
C6B C5B H5B1 110.9 . . ?
O2 C5B H5B2 110.9 . . ?
C6B C5B H5B2 110.9 . . ?
H5B1 C5B H5B2 108.9 . . ?
N2 C6B C5B 113.0(6) . . ?
N2 C6B H6B1 109.0 . . ?
C5B C6B H6B1 109.0 . . ?
N2 C6B H6B2 109.0 . . ?
C5B C6B H6B2 109.0 . . ?
H6B1 C6B H6B2 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 I1 C7 F2 -14(6) . . . . ?
C14 I1 C7 F1 104(7) . . . . ?
C14 I1 C7 C8 -135(7) . . . . ?
F2 C7 C8 F3 -76.4(15) . . . . ?
F1 C7 C8 F3 172.4(13) . . . . ?
I1 C7 C8 F3 51.4(15) . . . . ?
F2 C7 C8 F4 174.7(14) . . . . ?
F1 C7 C8 F4 63.4(16) . . . . ?
I1 C7 C8 F4 -57.6(16) . . . . ?
F2 C7 C8 C9 48.7(16) . . . . ?
F1 C7 C8 C9 -62.5(16) . . . . ?
I1 C7 C8 C9 176.5(10) . . . . ?
F3 C8 C9 F6 50.7(16) . . . . ?
F4 C8 C9 F6 160.6(15) . . . . ?
C7 C8 C9 F6 -72.8(17) . . . . ?
F3 C8 C9 F5 168.9(14) . . . . ?
F4 C8 C9 F5 -81.2(15) . . . . ?
C7 C8 C9 F5 45.4(18) . . . . ?
F3 C8 C9 C10 -76.7(16) . . . . ?
F4 C8 C9 C10 33.2(18) . . . . ?
C7 C8 C9 C10 159.8(12) . . . . ?
F6 C9 C10 F7 155.8(14) . . . . ?
F5 C9 C10 F7 48.9(12) . . . . ?
C8 C9 C10 F7 -75.7(14) . . . . ?
F6 C9 C10 F8 -92.1(13) . . . . ?
F5 C9 C10 F8 160.9(13) . . . . ?
C8 C9 C10 F8 36.4(16) . . . . ?
F6 C9 C10 C10 29.0(18) . . . 4_665 ?
F5 C9 C10 C10 -77.9(17) . . . 4_665 ?
C8 C9 C10 C10 157.6(14) . . . 4_665 ?
F9 C11 C12 F11 -166.2(14) . . . . ?
F10 C11 C12 F11 -48.9(12) . . . . ?
C11 C11 C12 F11 72.2(17) 4_665 . . . ?
F9 C11 C12 F12 77.9(15) . . . . ?
F10 C11 C12 F12 -164.8(12) . . . . ?
C11 C11 C12 F12 -43.8(19) 4_665 . . . ?
F9 C11 C12 C13 -47.8(18) . . . . ?
F10 C11 C12 C13 69.5(15) . . . . ?
C11 C11 C12 C13 -169.4(14) 4_665 . . . ?
F11 C12 C13 F14 56.7(12) . . . . ?
F12 C12 C13 F14 169.7(12) . . . . ?
C11 C12 C13 F14 -59.2(15) . . . . ?
F11 C12 C13 F13 167.9(11) . . . . ?
F12 C12 C13 F13 -79.1(12) . . . . ?
C11 C12 C13 F13 52.1(16) . . . . ?
F11 C12 C13 C14 -65.8(15) . . . . ?
F12 C12 C13 C14 47.2(15) . . . . ?
C11 C12 C13 C14 178.3(12) . . . . ?
F14 C13 C14 F15 -72.5(13) . . . . ?
F13 C13 C14 F15 176.4(9) . . . . ?
C12 C13 C14 F15 48.9(15) . . . . ?
F14 C13 C14 F16 172.1(11) . . . . ?
F13 C13 C14 F16 60.9(13) . . . . ?
C12 C13 C14 F16 -66.6(15) . . . . ?
F14 C13 C14 I1 48.3(13) . . . . ?
F13 C13 C14 I1 -62.9(12) . . . . ?
C12 C13 C14 I1 169.6(9) . . . . ?
C7 I1 C14 F15 153(8) . . . . ?
C7 I1 C14 F16 -91(7) . . . . ?
C7 I1 C14 C13 31(6) . . . . ?
O1 K1 N1 C1 16.45(16) 3_565 . . 3_565 ?
O1 K1 N1 C1 136.45(16) 2_665 . . 3_565 ?
O1 K1 N1 C1 -103.55(16) . . . 3_565 ?
O2 K1 N1 C1 -84.09(17) . . . 3_565 ?
O2 K1 N1 C1 35.91(17) 3_565 . . 3_565 ?
O2 K1 N1 C1 155.91(17) 2_665 . . 3_565 ?
N2 K1 N1 C1 -117(100) . . . 3_565 ?
O1 K1 N1 C1 -103.55(16) 3_565 . . 2_665 ?
O1 K1 N1 C1 16.45(16) 2_665 . . 2_665 ?
O1 K1 N1 C1 136.45(16) . . . 2_665 ?
O2 K1 N1 C1 155.91(17) . . . 2_665 ?
O2 K1 N1 C1 -84.09(17) 3_565 . . 2_665 ?
O2 K1 N1 C1 35.91(17) 2_665 . . 2_665 ?
N2 K1 N1 C1 123(100) . . . 2_665 ?
O1 K1 N1 C1 136.45(16) 3_565 . . . ?
O1 K1 N1 C1 -103.54(16) 2_665 . . . ?
O1 K1 N1 C1 16.45(16) . . . . ?
O2 K1 N1 C1 35.92(17) . . . . ?
O2 K1 N1 C1 155.92(17) 3_565 . . . ?
O2 K1 N1 C1 -84.08(17) 2_665 . . . ?
N2 K1 N1 C1 3(100) . . . . ?
C1 N1 C1 C2 73.4(5) 3_565 . . . ?
C1 N1 C1 C2 -165.2(3) 2_665 . . . ?
K1 N1 C1 C2 -45.9(3) . . . . ?
N1 C1 C2 O1 60.1(4) . . . . ?
C1 C2 O1 C3 173.7(3) . . . . ?
C1 C2 O1 K1 -42.8(4) . . . . ?
O1 K1 O1 C2 -35.6(2) 3_565 . . . ?
O1 K1 O1 C2 64.2(2) 2_665 . . . ?
O2 K1 O1 C2 -146.0(3) . . . . ?
O2 K1 O1 C2 -84.6(3) 3_565 . . . ?
O2 K1 O1 C2 125.6(2) 2_665 . . . ?
N2 K1 O1 C2 -165.7(2) . . . . ?
N1 K1 O1 C2 14.3(2) . . . . ?
O1 K1 O1 C3 106.1(3) 3_565 . . . ?
O1 K1 O1 C3 -154.2(3) 2_665 . . . ?
O2 K1 O1 C3 -4.4(3) . . . . ?
O2 K1 O1 C3 57.0(3) 3_565 . . . ?
O2 K1 O1 C3 -92.8(3) 2_665 . . . ?
N2 K1 O1 C3 -24.0(3) . . . . ?
N1 K1 O1 C3 156.0(3) . . . . ?
C2 O1 C3 C4 179.9(3) . . . . ?
K1 O1 C3 C4 34.9(4) . . . . ?
O1 C3 C4 O2 -64.2(4) . . . . ?
C3 C4 O2 C5B -176.6(4) . . . . ?
C3 C4 O2 C5A -148.9(6) . . . . ?
C3 C4 O2 K1 59.0(3) . . . . ?
O1 K1 O2 C4 -115.7(3) 3_565 . . . ?
O1 K1 O2 C4 30.8(3) 2_665 . . . ?
O1 K1 O2 C4 -28.5(2) . . . . ?
O2 K1 O2 C4 -177.5(3) 3_565 . . . ?
O2 K1 O2 C4 81.5(3) 2_665 . . . ?
N2 K1 O2 C4 132.0(3) . . . . ?
N1 K1 O2 C4 -48.0(3) . . . . ?
O1 K1 O2 C5B 128.8(4) 3_565 . . . ?
O1 K1 O2 C5B -84.7(4) 2_665 . . . ?
O1 K1 O2 C5B -143.9(4) . . . . ?
O2 K1 O2 C5B 67.1(3) 3_565 . . . ?
O2 K1 O2 C5B -34.0(4) 2_665 . . . ?
N2 K1 O2 C5B 16.5(3) . . . . ?
N1 K1 O2 C5B -163.5(3) . . . . ?
O1 K1 O2 C5A 86.8(5) 3_565 . . . ?
O1 K1 O2 C5A -126.8(5) 2_665 . . . ?
O1 K1 O2 C5A 174.0(5) . . . . ?
O2 K1 O2 C5A 25.0(5) 3_565 . . . ?
O2 K1 O2 C5A -76.1(5) 2_665 . . . ?
N2 K1 O2 C5A -25.6(5) . . . . ?
N1 K1 O2 C5A 154.4(5) . . . . ?
O1 K1 N2 C6A 14.0(5) 3_565 . . 3_565 ?
O1 K1 N2 C6A -106.0(5) 2_665 . . 3_565 ?
O1 K1 N2 C6A 134.0(5) . . . 3_565 ?
O2 K1 N2 C6A 114.5(5) . . . 3_565 ?
O2 K1 N2 C6A -5.5(5) 3_565 . . 3_565 ?
O2 K1 N2 C6A -125.5(5) 2_665 . . 3_565 ?
N1 K1 N2 C6A 147(100) . . . 3_565 ?
O1 K1 N2 C6A -106.0(5) 3_565 . . . ?
O1 K1 N2 C6A 134.0(5) 2_665 . . . ?
O1 K1 N2 C6A 14.0(5) . . . . ?
O2 K1 N2 C6A -5.5(5) . . . . ?
O2 K1 N2 C6A -125.5(5) 3_565 . . . ?
O2 K1 N2 C6A 114.5(5) 2_665 . . . ?
N1 K1 N2 C6A 27(100) . . . . ?
O1 K1 N2 C6A 134.0(5) 3_565 . . 2_665 ?
O1 K1 N2 C6A 14.0(5) 2_665 . . 2_665 ?
O1 K1 N2 C6A -106.0(5) . . . 2_665 ?
O2 K1 N2 C6A -125.5(5) . . . 2_665 ?
O2 K1 N2 C6A 114.5(5) 3_565 . . 2_665 ?
O2 K1 N2 C6A -5.5(5) 2_665 . . 2_665 ?
N1 K1 N2 C6A -93(100) . . . 2_665 ?
O1 K1 N2 C6B 158.6(3) 3_565 . . 2_665 ?
O1 K1 N2 C6B 38.6(3) 2_665 . . 2_665 ?
O1 K1 N2 C6B -81.4(3) . . . 2_665 ?
O2 K1 N2 C6B -100.9(3) . . . 2_665 ?
O2 K1 N2 C6B 139.1(3) 3_565 . . 2_665 ?
O2 K1 N2 C6B 19.1(3) 2_665 . . 2_665 ?
N1 K1 N2 C6B -68(100) . . . 2_665 ?
O1 K1 N2 C6B -81.4(3) 3_565 . . . ?
O1 K1 N2 C6B 158.6(3) 2_665 . . . ?
O1 K1 N2 C6B 38.6(3) . . . . ?
O2 K1 N2 C6B 19.1(3) . . . . ?
O2 K1 N2 C6B -100.9(3) 3_565 . . . ?
O2 K1 N2 C6B 139.1(3) 2_665 . . . ?
N1 K1 N2 C6B 52(100) . . . . ?
O1 K1 N2 C6B 38.6(3) 3_565 . . 3_565 ?
O1 K1 N2 C6B -81.4(3) 2_665 . . 3_565 ?
O1 K1 N2 C6B 158.6(3) . . . 3_565 ?
O2 K1 N2 C6B 139.1(3) . . . 3_565 ?
O2 K1 N2 C6B 19.1(3) 3_565 . . 3_565 ?
O2 K1 N2 C6B -100.9(3) 2_665 . . 3_565 ?
N1 K1 N2 C6B 172(100) . . . 3_565 ?
C4 O2 C5A C6A -96.4(8) . . . . ?
C5B O2 C5A C6A -49.1(7) . . . . ?
K1 O2 C5A C6A 54.8(8) . . . . ?
C6A N2 C6A C5A -86.2(14) 3_565 . . . ?
C6A N2 C6A C5A 158.9(8) 2_665 . . . ?
C6B N2 C6A C5A 143.6(12) 2_665 . . . ?
C6B N2 C6A C5A -45.3(12) . . . . ?
C6B N2 C6A C5A -98.4(9) 3_565 . . . ?
K1 N2 C6A C5A 36.4(10) . . . . ?
O2 C5A C6A N2 -62.4(12) . . . . ?
C4 O2 C5B C6B -167.8(5) . . . . ?
C5A O2 C5B C6B 46.5(6) . . . . ?
K1 O2 C5B C6B -48.1(6) . . . . ?
C6A N2 C6B C5B -167.7(10) 3_565 . . . ?
C6A N2 C6B C5B 51.0(14) . . . . ?
C6A N2 C6B C5B 81.0(9) 2_665 . . . ?
C6B N2 C6B C5B 60.5(12) 2_665 . . . ?
C6B N2 C6B C5B -171.6(5) 3_565 . . . ?
K1 N2 C6B C5B -55.5(7) . . . . ?
O2 C5B C6B N2 71.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_vkb15
_database_code_depnum_ccdc_archive 'CCDC 1505920'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 K N2 O6 1+),3(C6 F12 I2), 2(Br 1-), C2 H6 O'
_chemical_formula_sum            'C56 H78 Br2 F36 I6 K2 N4 O13'
_chemical_formula_weight         1349.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   12.897(2)
_cell_length_b                   22.537(3)
_cell_length_c                   16.022(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.657(16)
_cell_angle_gamma                90.00
_cell_volume                     4591.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.96
_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_T_max  0.6396
_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            124784
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         30.50
_reflns_number_total             27077
_reflns_number_gt                22206
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
The crystal contains a molecule of ethanol. These molecule is disordered 
and mimics a 1,3-dihydroxypropanol. Refining the single population 
factors of these atoms, only one converged at 1 (that of the central atom)
while all the other were around 0.5. We deduced that this was a disordered 
molecule of ethanol, the crystallization solvent, with their methyl groups
about in the same position and with the oxygen atom linked to K1 and K2, 
respectively, bonding randomly the two metal cations. We than refined the
two parts whose population factors converged two a ratio 0.65/0.35. 
Also one of the three diiodoperfluorooctane is partially disordered.
We split the terminal -CF2-CF2- group bonded to I4 in two models.
The disordered groups were refined with restraints both on geometric
parameters and ADPs.
The crystal was a merohedric twin. Probably due to this we were forced
to omit six reflections at low angle, having w(Δ²) larger than 8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+6.5391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.285(8)
_refine_ls_number_reflns         27077
_refine_ls_number_parameters     1125
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.88353(6) 0.76015(3) 0.17746(4) 0.03175(15) Uani 1 1 d . . .
Br2 Br 0.62425(5) 0.08091(3) 0.23798(4) 0.02657(13) Uani 1 1 d . . .
K1 K 0.42072(11) -0.20652(6) 0.21718(8) 0.0273(3) Uani 1 1 d . A 3
O1 O 0.3010(3) -0.2744(2) 0.3213(3) 0.0270(9) Uani 1 1 d . . .
O2 O 0.2027(4) -0.2389(2) 0.1550(3) 0.0280(10) Uani 1 1 d . . .
O3 O 0.4004(4) -0.0921(2) 0.1493(3) 0.0296(10) Uani 1 1 d . . .
O4 O 0.4561(4) -0.10730(19) 0.3285(3) 0.0266(9) Uani 1 1 d . . .
O5 O 0.5973(4) -0.2799(2) 0.2619(3) 0.0347(11) Uani 1 1 d . . .
O6 O 0.4916(4) -0.2748(2) 0.0928(3) 0.0352(11) Uani 1 1 d . . .
N1 N 0.5032(5) -0.2289(3) 0.4030(4) 0.0313(12) Uani 1 1 d . . .
N2 N 0.3250(5) -0.1872(3) 0.0328(4) 0.0326(12) Uani 1 1 d . . .
C1 C 0.4402(6) -0.2720(3) 0.4419(5) 0.0387(17) Uani 1 1 d . A .
H1A H 0.4541 -0.2670 0.5042 0.046 Uiso 1 1 calc R . .
H1B H 0.4613 -0.3127 0.4288 0.046 Uiso 1 1 calc R . .
C2 C 0.3214(6) -0.2638(3) 0.4091(5) 0.0381(17) Uani 1 1 d . A .
H2A H 0.2805 -0.2918 0.4384 0.046 Uiso 1 1 calc R . .
H2B H 0.2999 -0.2229 0.4211 0.046 Uiso 1 1 calc R . .
C3 C 0.1899(5) -0.2805(3) 0.2899(5) 0.0331(15) Uani 1 1 d . A .
H3A H 0.1526 -0.2441 0.3026 0.040 Uiso 1 1 calc R . .
H3B H 0.1613 -0.3143 0.3183 0.040 Uiso 1 1 calc R . .
C4 C 0.1729(5) -0.2907(3) 0.1971(4) 0.0316(15) Uani 1 1 d . A .
H4A H 0.2154 -0.3250 0.1841 0.038 Uiso 1 1 calc R . .
H4B H 0.0979 -0.2998 0.1765 0.038 Uiso 1 1 calc R . .
C5 C 0.1731(6) -0.2451(3) 0.0662(5) 0.0372(16) Uani 1 1 d . A .
H5A H 0.0956 -0.2481 0.0515 0.045 Uiso 1 1 calc R . .
H5B H 0.2040 -0.2818 0.0471 0.045 Uiso 1 1 calc R . .
C6 C 0.2115(6) -0.1915(4) 0.0217(5) 0.0391(17) Uani 1 1 d . A .
H6A H 0.1830 -0.1940 -0.0395 0.047 Uiso 1 1 calc R . .
H6B H 0.1834 -0.1549 0.0439 0.047 Uiso 1 1 calc R . .
C7 C 0.3555(6) -0.1271(3) 0.0085(4) 0.0353(15) Uani 1 1 d . A .
H7A H 0.3138 -0.1167 -0.0473 0.042 Uiso 1 1 calc R . .
H7B H 0.4306 -0.1275 0.0023 0.042 Uiso 1 1 calc R . .
C8 C 0.3391(6) -0.0803(3) 0.0712(4) 0.0311(14) Uani 1 1 d . A .
H8A H 0.3582 -0.0411 0.0507 0.037 Uiso 1 1 calc R . .
H8B H 0.2640 -0.0792 0.0773 0.037 Uiso 1 1 calc R . .
C9 C 0.4002(6) -0.0440(3) 0.2095(5) 0.0338(15) Uani 1 1 d . A .
H9A H 0.3306 -0.0415 0.2275 0.041 Uiso 1 1 calc R . .
H9B H 0.4141 -0.0059 0.1828 0.041 Uiso 1 1 calc R . .
C10 C 0.4832(5) -0.0555(3) 0.2842(4) 0.0286(13) Uani 1 1 d . A .
H10A H 0.5516 -0.0618 0.2653 0.034 Uiso 1 1 calc R . .
H10B H 0.4898 -0.0208 0.3225 0.034 Uiso 1 1 calc R . .
C11 C 0.5355(6) -0.1188(3) 0.3986(4) 0.0341(15) Uani 1 1 d . A .
H11A H 0.5462 -0.0835 0.4357 0.041 Uiso 1 1 calc R . .
H11B H 0.6026 -0.1276 0.3788 0.041 Uiso 1 1 calc R . .
C12 C 0.5032(6) -0.1719(3) 0.4483(4) 0.0348(16) Uani 1 1 d . A .
H12A H 0.5521 -0.1749 0.5028 0.042 Uiso 1 1 calc R . .
H12B H 0.4319 -0.1646 0.4612 0.042 Uiso 1 1 calc R . .
C13 C 0.6089(5) -0.2523(3) 0.4080(5) 0.0382(17) Uani 1 1 d . A .
H13A H 0.6328 -0.2675 0.4660 0.046 Uiso 1 1 calc R . .
H13B H 0.6563 -0.2194 0.3983 0.046 Uiso 1 1 calc R . .
C14 C 0.6193(6) -0.3012(4) 0.3460(5) 0.0400(18) Uani 1 1 d . A .
H14A H 0.6917 -0.3174 0.3574 0.048 Uiso 1 1 calc R . .
H14B H 0.5700 -0.3337 0.3533 0.048 Uiso 1 1 calc R . .
C15 C 0.5994(7) -0.3266(4) 0.2009(6) 0.053(2) Uani 1 1 d . A .
H15A H 0.5397 -0.3540 0.2018 0.063 Uiso 1 1 calc R . .
H15B H 0.6656 -0.3495 0.2147 0.063 Uiso 1 1 calc R . .
C16 C 0.5921(7) -0.2992(5) 0.1166(6) 0.058(3) Uani 1 1 d . A .
H16A H 0.6460 -0.2678 0.1181 0.070 Uiso 1 1 calc R . .
H16B H 0.6049 -0.3296 0.0748 0.070 Uiso 1 1 calc R . .
C17 C 0.4818(7) -0.2468(4) 0.0117(5) 0.048(2) Uani 1 1 d . A .
H17A H 0.5087 -0.2735 -0.0288 0.058 Uiso 1 1 calc R . .
H17B H 0.5239 -0.2099 0.0164 0.058 Uiso 1 1 calc R . .
C18 C 0.3682(7) -0.2326(4) -0.0200(5) 0.049(2) Uani 1 1 d . A .
H18A H 0.3609 -0.2179 -0.0789 0.059 Uiso 1 1 calc R . .
H18B H 0.3262 -0.2694 -0.0207 0.059 Uiso 1 1 calc R . .
K2 K 1.09899(12) 0.05067(7) 0.21802(9) 0.0320(3) Uani 1 1 d . B 3
O7 O 0.9125(4) 0.1134(2) 0.1762(3) 0.0390(12) Uani 1 1 d . . .
O8 O 1.0240(4) 0.1184(3) 0.3452(3) 0.0414(13) Uani 1 1 d . . .
O9 O 1.0630(4) -0.0519(2) 0.1096(4) 0.0446(13) Uani 1 1 d . . .
O10 O 1.1188(5) -0.0623(3) 0.2888(4) 0.0595(18) Uani 1 1 d . . .
O11 O 1.2044(4) 0.1169(2) 0.1067(3) 0.0349(11) Uani 1 1 d . . .
O12 O 1.3107(4) 0.0851(2) 0.2710(3) 0.0384(12) Uani 1 1 d . . .
N3 N 1.0030(5) 0.0660(3) 0.0353(4) 0.0410(15) Uani 1 1 d . . .
N4 N 1.2005(6) 0.0367(5) 0.3999(4) 0.066(3) Uani 1 1 d . . .
C19 C 0.8934(6) 0.0829(4) 0.0312(6) 0.050(2) Uani 1 1 d . B .
H19A H 0.8528 0.0477 0.0440 0.060 Uiso 1 1 calc R . .
H19B H 0.8648 0.0958 -0.0272 0.060 Uiso 1 1 calc R . .
C20 C 0.8782(6) 0.1318(4) 0.0915(5) 0.047(2) Uani 1 1 d . B .
H20A H 0.9187 0.1672 0.0793 0.056 Uiso 1 1 calc R . .
H20B H 0.8030 0.1429 0.0838 0.056 Uiso 1 1 calc R . .
C21 C 0.8958(6) 0.1582(4) 0.2332(5) 0.046(2) Uani 1 1 d . B .
H21A H 0.8222 0.1724 0.2196 0.055 Uiso 1 1 calc R . .
H21B H 0.9430 0.1921 0.2280 0.055 Uiso 1 1 calc R . .
C22 C 0.9168(6) 0.1345(5) 0.3219(5) 0.052(2) Uani 1 1 d . B .
H22A H 0.8988 0.1651 0.3614 0.062 Uiso 1 1 calc R . .
H22B H 0.8719 0.0994 0.3261 0.062 Uiso 1 1 calc R . .
C23 C 1.0441(8) 0.0961(5) 0.4265(6) 0.063(3) Uani 1 1 d . B .
H23A H 1.0051 0.0586 0.4296 0.076 Uiso 1 1 calc R . .
H23B H 1.0209 0.1248 0.4664 0.076 Uiso 1 1 calc R . .
C24 C 1.1640(10) 0.0849(7) 0.4506(5) 0.091(5) Uani 1 1 d . B .
H24A H 1.2023 0.1218 0.4419 0.109 Uiso 1 1 calc R . .
H24B H 1.1807 0.0744 0.5114 0.109 Uiso 1 1 calc R . .
C25 C 1.1660(10) -0.0215(5) 0.4265(6) 0.074(4) Uani 1 1 d . B .
H25A H 1.0902 -0.0192 0.4300 0.089 Uiso 1 1 calc R . .
H25B H 1.2044 -0.0302 0.4840 0.089 Uiso 1 1 calc R . .
C26 C 1.1828(8) -0.0730(5) 0.3683(8) 0.079(4) Uani 1 1 d . B .
H26A H 1.2577 -0.0754 0.3618 0.095 Uiso 1 1 calc R . .
H26B H 1.1627 -0.1109 0.3924 0.095 Uiso 1 1 calc R . .
C27 C 1.1195(8) -0.1101(4) 0.2329(7) 0.058(3) Uani 1 1 d . B .
H27A H 1.1056 -0.1473 0.2620 0.070 Uiso 1 1 calc R . .
H27B H 1.1902 -0.1134 0.2168 0.070 Uiso 1 1 calc R . .
C28 C 1.0383(7) -0.1031(4) 0.1537(7) 0.059(3) Uani 1 1 d . B .
H28A H 1.0384 -0.1386 0.1173 0.071 Uiso 1 1 calc R . .
H28B H 0.9674 -0.0990 0.1690 0.071 Uiso 1 1 calc R . .
C29 C 0.9853(8) -0.0431(4) 0.0341(7) 0.064(3) Uani 1 1 d . B .
H29A H 0.9149 -0.0382 0.0501 0.076 Uiso 1 1 calc R . .
H29B H 0.9832 -0.0784 -0.0028 0.076 Uiso 1 1 calc R . .
C30 C 1.0108(9) 0.0098(4) -0.0126(6) 0.057(2) Uani 1 1 d . B .
H30A H 0.9621 0.0120 -0.0673 0.068 Uiso 1 1 calc R . .
H30B H 1.0831 0.0059 -0.0249 0.068 Uiso 1 1 calc R . .
C31 C 1.0602(7) 0.1134(4) -0.0052(5) 0.051(2) Uani 1 1 d . B .
H31A H 1.0398 0.1108 -0.0674 0.061 Uiso 1 1 calc R . .
H31B H 1.0382 0.1528 0.0128 0.061 Uiso 1 1 calc R . .
C32 C 1.1738(7) 0.1084(4) 0.0167(5) 0.0457(19) Uani 1 1 d . B .
H32A H 1.1967 0.0688 0.0004 0.055 Uiso 1 1 calc R . .
H32B H 1.2078 0.1388 -0.0142 0.055 Uiso 1 1 calc R . .
C33 C 1.3141(5) 0.1222(3) 0.1313(5) 0.0386(17) Uani 1 1 d . B .
H33A H 1.3405 0.1549 0.0994 0.046 Uiso 1 1 calc R . .
H33B H 1.3487 0.0850 0.1180 0.046 Uiso 1 1 calc R . .
C34 C 1.3401(6) 0.1343(4) 0.2221(7) 0.055(2) Uani 1 1 d . B .
H34A H 1.4166 0.1415 0.2376 0.065 Uiso 1 1 calc R . .
H34B H 1.3028 0.1705 0.2356 0.065 Uiso 1 1 calc R . .
C35 C 1.3487(6) 0.0918(5) 0.3591(6) 0.061(3) Uani 1 1 d . B .
H35A H 1.3224 0.1295 0.3793 0.073 Uiso 1 1 calc R . .
H35B H 1.4265 0.0933 0.3690 0.073 Uiso 1 1 calc R . .
C36 C 1.3122(8) 0.0401(6) 0.4080(6) 0.069(3) Uani 1 1 d . B .
H36A H 1.3388 0.0026 0.3873 0.083 Uiso 1 1 calc R . .
H36B H 1.3429 0.0442 0.4687 0.083 Uiso 1 1 calc R . .
O13A O 0.6327(7) -0.1592(3) 0.2016(5) 0.0397(15) Uani 0.650(7) 1 d PD C 1
H13C H 0.5862 -0.1789 0.1705 0.060 Uiso 0.650(7) 1 calc PR C 1
C37A C 0.6675(9) -0.1124(5) 0.1542(7) 0.037(2) Uani 0.650(7) 1 d PD C 1
H37C H 0.6067 -0.0871 0.1312 0.045 Uiso 0.650(7) 1 calc PR C 1
H37D H 0.6961 -0.1293 0.1058 0.045 Uiso 0.650(7) 1 calc PR C 1
C38A C 0.751(3) -0.0743(10) 0.207(2) 0.051(5) Uani 0.650(7) 1 d PD C 1
H38C H 0.7701 -0.0415 0.1719 0.077 Uiso 0.650(7) 1 calc PR C 1
H38D H 0.8139 -0.0985 0.2260 0.077 Uiso 0.650(7) 1 calc PR C 1
H38E H 0.7244 -0.0584 0.2557 0.077 Uiso 0.650(7) 1 calc PR C 1
O13B O 0.8734(12) -0.0015(6) 0.2213(10) 0.0397(15) Uani 0.350(7) 1 d PD C 2
H13D H 0.9058 -0.0156 0.1845 0.060 Uiso 0.350(7) 1 calc PR C 2
C37B C 0.8320(16) -0.0484(8) 0.2645(12) 0.037(2) Uani 0.350(7) 1 d PD C 2
H37E H 0.7938 -0.0315 0.3077 0.045 Uiso 0.350(7) 1 calc PR C 2
H37F H 0.8907 -0.0727 0.2943 0.045 Uiso 0.350(7) 1 calc PR C 2
C38B C 0.758(5) -0.088(2) 0.205(4) 0.051(5) Uani 0.350(7) 1 d PD C 2
H38F H 0.7295 -0.1189 0.2379 0.077 Uiso 0.350(7) 1 calc PR C 2
H38G H 0.7959 -0.1063 0.1639 0.077 Uiso 0.350(7) 1 calc PR C 2
H38H H 0.6996 -0.0640 0.1752 0.077 Uiso 0.350(7) 1 calc PR C 2
I1 I 0.91628(3) 0.80151(2) 0.36981(2) 0.02826(9) Uani 1 1 d . . .
I2 I 0.81354(3) 0.792001(16) 0.98268(2) 0.02239(8) Uani 1 1 d . . .
F1 F 1.0475(3) 0.8178(3) 0.5341(3) 0.0498(13) Uani 1 1 d . . .
F2 F 0.9488(4) 0.8938(2) 0.4984(3) 0.0453(11) Uani 1 1 d . . .
F3 F 0.8658(4) 0.75159(17) 0.5440(2) 0.0351(9) Uani 1 1 d . . .
F4 F 0.7780(3) 0.83476(18) 0.5243(2) 0.0301(8) Uani 1 1 d . . .
F5 F 0.9835(3) 0.7917(2) 0.6827(2) 0.0393(10) Uani 1 1 d . . .
F6 F 0.9269(3) 0.88276(18) 0.6590(2) 0.0328(9) Uani 1 1 d . . .
F7 F 0.7397(3) 0.85733(17) 0.6845(2) 0.0306(8) Uani 1 1 d . . .
F8 F 0.7606(3) 0.76241(18) 0.6724(2) 0.0329(9) Uani 1 1 d . . .
F9 F 0.9204(3) 0.8491(2) 0.8209(2) 0.0393(11) Uani 1 1 d . . .
F10 F 0.8894(3) 0.75378(19) 0.8119(3) 0.0396(10) Uani 1 1 d . . .
F11 F 0.7270(4) 0.87146(19) 0.8477(3) 0.0413(10) Uani 1 1 d . . .
F12 F 0.6779(3) 0.78063(19) 0.8193(2) 0.0349(9) Uani 1 1 d . . .
C39 C 0.9511(5) 0.8336(3) 0.4985(4) 0.0319(15) Uani 1 1 d . . .
C40 C 0.8758(6) 0.8103(3) 0.5532(3) 0.0277(14) Uani 1 1 d . . .
C41 C 0.8991(5) 0.8248(3) 0.6501(4) 0.0262(13) Uani 1 1 d . . .
C42 C 0.8078(5) 0.8132(3) 0.7005(4) 0.0211(12) Uani 1 1 d . . .
C43 C 0.8464(5) 0.8076(3) 0.7975(4) 0.0230(12) Uani 1 1 d . . .
C44 C 0.7613(5) 0.8153(3) 0.8516(4) 0.0255(13) Uani 1 1 d . . .
I3 I 0.91436(3) 0.629647(18) 0.25531(3) 0.03021(9) Uani 1 1 d . . .
I4 I 0.61051(3) 0.218478(19) 0.27708(3) 0.03346(10) Uani 1 1 d . . .
F13 F 0.9994(3) 0.50921(19) 0.2667(3) 0.0404(10) Uani 1 1 d . . .
F14 F 0.9508(3) 0.53789(18) 0.3835(2) 0.0369(9) Uani 1 1 d . . .
F15 F 0.7448(3) 0.53396(15) 0.3105(2) 0.0297(8) Uani 1 1 d . . .
F16 F 0.7900(3) 0.51249(18) 0.1875(2) 0.0341(9) Uani 1 1 d . . .
F17 F 0.8709(3) 0.41151(16) 0.2396(3) 0.0297(8) Uani 1 1 d . . .
F18 F 0.8695(3) 0.43153(18) 0.3722(2) 0.0341(9) Uani 1 1 d . . .
F19 F 0.6639(3) 0.43123(17) 0.3516(3) 0.0362(9) Uani 1 1 d . . .
F20 F 0.6494(3) 0.43095(19) 0.2133(3) 0.0388(10) Uani 1 1 d . . .
C45 C 0.9248(4) 0.5393(3) 0.2995(4) 0.0255(12) Uani 1 1 d D . .
C46 C 0.8185(4) 0.5069(2) 0.2728(4) 0.0204(11) Uani 1 1 d D . .
C47 C 0.8194(4) 0.4397(2) 0.2936(4) 0.0231(12) Uani 1 1 d D . .
C48 C 0.7080(4) 0.4120(2) 0.2863(4) 0.0235(12) Uani 1 1 d D . .
F21A F 0.7246(15) 0.3276(11) 0.2076(10) 0.031(4) Uani 0.50 1 d PDU D 1
F22A F 0.789(2) 0.3219(16) 0.3404(12) 0.047(4) Uani 0.50 1 d PDU D 1
F23A F 0.6024(11) 0.3215(6) 0.3875(7) 0.063(3) Uani 0.50 1 d PDU D 1
F24A F 0.5263(11) 0.3387(7) 0.2583(9) 0.064(4) Uani 0.50 1 d PDU D 1
C49A C 0.7088(15) 0.3431(3) 0.2848(13) 0.0233(12) Uani 0.50 1 d PDU D 1
C50A C 0.6081(11) 0.3135(9) 0.3066(7) 0.037(2) Uani 0.50 1 d PDU D 1
F21B F 0.7471(15) 0.3236(12) 0.2218(11) 0.035(4) Uani 0.50 1 d PDU D 2
F22B F 0.771(2) 0.3263(15) 0.3568(11) 0.049(5) Uani 0.50 1 d PDU D 2
F23B F 0.5528(9) 0.3316(6) 0.3476(8) 0.056(3) Uani 0.50 1 d PDU D 2
F24B F 0.5322(11) 0.3351(6) 0.2119(8) 0.053(4) Uani 0.50 1 d PDU D 2
C49B C 0.7054(14) 0.3430(3) 0.2874(13) 0.0233(12) Uani 0.50 1 d PD D 2
C50B C 0.5942(10) 0.3152(9) 0.2810(7) 0.037(2) Uani 0.50 1 d PD D 2
I5 I 0.69400(3) 0.050595(17) 0.43440(2) 0.02285(8) Uani 1 1 d . . .
I6 I 0.58217(3) 0.043680(18) 1.04419(2) 0.02407(8) Uani 1 1 d . . .
F25 F 0.7937(4) -0.0242(2) 0.5734(3) 0.0469(12) Uani 1 1 d . . .
F26 F 0.8215(3) 0.0697(2) 0.6001(2) 0.0385(10) Uani 1 1 d . . .
F27 F 0.6076(3) 0.08346(18) 0.6035(2) 0.0356(9) Uani 1 1 d . . .
F28 F 0.5904(3) -0.01299(18) 0.5923(2) 0.0353(9) Uani 1 1 d . . .
F29 F 0.7616(3) -0.01949(17) 0.7328(2) 0.0290(8) Uani 1 1 d . . .
F30 F 0.7434(3) 0.07532(18) 0.7445(2) 0.0348(9) Uani 1 1 d . . .
F31 F 0.5166(3) 0.04688(19) 0.7300(2) 0.0307(8) Uani 1 1 d . . .
F32 F 0.5730(3) -0.04310(16) 0.7567(2) 0.0292(8) Uani 1 1 d . . .
F33 F 0.7201(3) 0.00547(17) 0.8925(2) 0.0263(8) Uani 1 1 d . . .
F34 F 0.6368(3) 0.08973(15) 0.8677(2) 0.0278(8) Uani 1 1 d . . .
F35 F 0.5415(3) -0.04904(18) 0.9162(2) 0.0357(9) Uani 1 1 d . . .
F36 F 0.4498(3) 0.0302(2) 0.8790(2) 0.0352(10) Uani 1 1 d . . .
C51 C 0.7471(5) 0.0299(3) 0.5678(4) 0.0254(13) Uani 1 1 d . . .
C52 C 0.6600(5) 0.0319(3) 0.6198(3) 0.0210(12) Uani 1 1 d . . .
C53 C 0.6916(5) 0.0255(3) 0.7157(4) 0.0221(12) Uani 1 1 d . . .
C54 C 0.5997(5) 0.0139(3) 0.7655(4) 0.0228(12) Uani 1 1 d . . .
C55 C 0.6281(5) 0.0300(3) 0.8617(4) 0.0246(13) Uani 1 1 d . . .
C56 C 0.5456(5) 0.0103(3) 0.9163(4) 0.0263(13) Uani 1 1 d . . .


_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
K1 O6 2.791(5) . ?
K1 O3 2.794(5) . ?
K1 O5 2.808(5) . ?
K1 O4 2.849(5) . ?
K1 O1 2.893(5) . ?
K1 O2 2.914(5) . ?
K1 N1 3.031(6) . ?
K1 N2 3.036(6) . ?
O1 C2 1.408(9) . ?
O1 C3 1.443(7) . ?
O2 C5 1.416(8) . ?
O2 C4 1.432(7) . ?
O3 C8 1.388(8) . ?
O3 C9 1.451(8) . ?
O4 C11 1.412(8) . ?
O4 C10 1.439(7) . ?
O5 C14 1.414(9) . ?
O5 C15 1.439(10) . ?
O6 C16 1.400(9) . ?
O6 C17 1.431(9) . ?
N1 C13 1.452(9) . ?
N1 C1 1.470(9) . ?
N1 C12 1.476(9) . ?
N2 C6 1.448(9) . ?
N2 C7 1.482(9) . ?
N2 C18 1.493(10) . ?
C1 C2 1.545(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.485(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.488(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.504(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.473(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.502(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
K2 O7 2.773(5) . ?
K2 O10 2.782(6) . ?
K2 O12 2.828(5) . ?
K2 O11 2.840(5) . ?
K2 O8 2.843(5) . ?
K2 O9 2.882(6) . ?
K2 N3 3.001(6) . ?
K2 N4 3.005(7) . ?
O7 C21 1.402(10) . ?
O7 C20 1.418(9) . ?
O8 C23 1.380(10) . ?
O8 C22 1.417(9) . ?
O9 C28 1.418(10) . ?
O9 C29 1.449(11) . ?
O10 C27 1.402(12) . ?
O10 C26 1.417(13) . ?
O11 C33 1.409(8) . ?
O11 C32 1.442(9) . ?
O12 C35 1.422(10) . ?
O12 C34 1.444(11) . ?
N3 C19 1.455(11) . ?
N3 C30 1.492(11) . ?
N3 C31 1.506(10) . ?
N4 C36 1.427(13) . ?
N4 C25 1.470(15) . ?
N4 C24 1.480(14) . ?
C19 C20 1.501(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.500(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.550(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.474(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.452(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.462(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O13A C37A 1.416(11) . ?
O13A H13C 0.8400 . ?
C37A C38A 1.52(4) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
O13B C37B 1.417(13) . ?
O13B H13D 0.8400 . ?
C37B C38B 1.52(4) . ?
C37B H37E 0.9900 . ?
C37B H37F 0.9900 . ?
C38B H38F 0.9800 . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
I1 C39 2.160(7) . ?
I2 C44 2.160(6) . ?
F1 C39 1.327(8) . ?
F2 C39 1.356(9) . ?
F3 C40 1.335(7) . ?
F4 C40 1.383(8) . ?
F5 C41 1.351(7) . ?
F6 C41 1.355(8) . ?
F7 C42 1.323(7) . ?
F8 C42 1.339(7) . ?
F9 C43 1.343(7) . ?
F10 C43 1.339(7) . ?
F11 C44 1.340(8) . ?
F12 C44 1.359(7) . ?
C39 C40 1.507(9) . ?
C40 C41 1.566(9) . ?
C41 C42 1.558(9) . ?
C42 C43 1.555(8) . ?
C43 C44 1.519(9) . ?
I3 C45 2.152(6) . ?
I4 C50B 2.19(2) . ?
I4 C50A 2.20(2) . ?
F13 C45 1.353(8) . ?
F14 C45 1.332(7) . ?
F15 C46 1.353(7) . ?
F16 C46 1.360(7) . ?
F17 C47 1.337(7) . ?
F18 C47 1.329(7) . ?
F19 C48 1.343(7) . ?
F20 C48 1.350(7) . ?
C45 C46 1.549(6) . ?
C46 C47 1.551(6) . ?
C47 C48 1.553(6) . ?
C48 C49A 1.555(7) . ?
C48 C49B 1.555(7) . ?
F21A C49A 1.333(7) . ?
F22A C49A 1.332(8) . ?
F23A C50A 1.323(8) . ?
F24A C50A 1.326(8) . ?
C49A C50A 1.552(8) . ?
F21B C49B 1.333(7) . ?
F22B C49B 1.332(7) . ?
F23B C50B 1.324(8) . ?
F24B C50B 1.329(8) . ?
C49B C50B 1.553(8) . ?
I5 C51 2.182(6) . ?
I6 C56 2.159(6) . ?
F25 C51 1.355(7) . ?
F26 C51 1.352(8) . ?
F27 C52 1.347(7) . ?
F28 C52 1.375(7) . ?
F29 C53 1.354(7) . ?
F30 C53 1.348(7) . ?
F31 C54 1.349(7) . ?
F32 C54 1.332(7) . ?
F33 C55 1.327(7) . ?
F34 C55 1.353(7) . ?
F35 C56 1.339(8) . ?
F36 C56 1.356(8) . ?
C51 C52 1.507(9) . ?
C52 C53 1.530(8) . ?
C53 C54 1.557(9) . ?
C54 C55 1.566(8) . ?
C55 C56 1.552(9) . ?

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
O6 K1 O3 104.58(15) . . ?
O6 K1 O5 60.56(15) . . ?
O3 K1 O5 131.43(15) . . ?
O6 K1 O4 147.43(15) . . ?
O3 K1 O4 60.93(13) . . ?
O5 K1 O4 105.33(15) . . ?
O6 K1 O1 112.98(15) . . ?
O3 K1 O1 133.48(15) . . ?
O5 K1 O1 91.73(14) . . ?
O4 K1 O1 95.69(13) . . ?
O6 K1 O2 91.75(14) . . ?
O3 K1 O2 94.35(13) . . ?
O5 K1 O2 129.38(14) . . ?
O4 K1 O2 117.06(14) . . ?
O1 K1 O2 59.13(12) . . ?
O6 K1 N1 120.43(16) . . ?
O3 K1 N1 122.06(15) . . ?
O5 K1 N1 61.03(16) . . ?
O4 K1 N1 61.50(14) . . ?
O1 K1 N1 58.59(14) . . ?
O2 K1 N1 116.97(15) . . ?
O6 K1 N2 60.84(15) . . ?
O3 K1 N2 59.50(14) . . ?
O5 K1 N2 120.83(16) . . ?
O4 K1 N2 119.54(15) . . ?
O1 K1 N2 117.87(15) . . ?
O2 K1 N2 59.44(15) . . ?
N1 K1 N2 176.41(17) . . ?
C2 O1 C3 111.8(5) . . ?
C2 O1 K1 117.3(3) . . ?
C3 O1 K1 116.4(4) . . ?
C5 O2 C4 110.2(5) . . ?
C5 O2 K1 116.8(4) . . ?
C4 O2 K1 111.3(3) . . ?
C8 O3 C9 113.1(5) . . ?
C8 O3 K1 122.0(4) . . ?
C9 O3 K1 116.1(4) . . ?
C11 O4 C10 109.8(5) . . ?
C11 O4 K1 111.8(4) . . ?
C10 O4 K1 110.7(3) . . ?
C14 O5 C15 112.0(6) . . ?
C14 O5 K1 117.9(4) . . ?
C15 O5 K1 111.4(4) . . ?
C16 O6 C17 111.0(6) . . ?
C16 O6 K1 114.9(5) . . ?
C17 O6 K1 114.5(5) . . ?
C13 N1 C1 108.5(6) . . ?
C13 N1 C12 111.5(5) . . ?
C1 N1 C12 108.8(6) . . ?
C13 N1 K1 106.6(4) . . ?
C1 N1 K1 113.5(4) . . ?
C12 N1 K1 108.0(4) . . ?
C6 N2 C7 109.7(6) . . ?
C6 N2 C18 110.5(6) . . ?
C7 N2 C18 109.7(6) . . ?
C6 N2 K1 110.3(4) . . ?
C7 N2 K1 107.7(4) . . ?
C18 N2 K1 108.9(4) . . ?
N1 C1 C2 111.3(6) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 109.1(6) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 109.5(6) . . ?
O1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 109.9(5) . . ?
O2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C6 109.8(5) . . ?
O2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C5 113.4(6) . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 113.2(6) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
O3 C8 C7 110.4(6) . . ?
O3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
O3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O3 C9 C10 108.9(6) . . ?
O3 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O4 C10 C9 109.7(5) . . ?
O4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O4 C11 C12 109.4(5) . . ?
O4 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O4 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C11 113.7(6) . . ?
N1 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 C14 114.7(5) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 C13 110.7(6) . . ?
O5 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O5 C15 C16 108.1(8) . . ?
O5 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O5 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O6 C16 C15 109.2(7) . . ?
O6 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O6 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
O6 C17 C18 109.5(7) . . ?
O6 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O6 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 113.0(7) . . ?
N2 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O7 K2 O10 125.57(18) . . ?
O7 K2 O12 133.39(17) . . ?
O10 K2 O12 96.36(19) . . ?
O7 K2 O11 93.88(15) . . ?
O10 K2 O11 135.72(17) . . ?
O12 K2 O11 60.32(16) . . ?
O7 K2 O8 60.89(15) . . ?
O10 K2 O8 102.62(18) . . ?
O12 K2 O8 93.73(16) . . ?
O11 K2 O8 115.10(17) . . ?
O7 K2 O9 102.57(17) . . ?
O10 K2 O9 60.4(2) . . ?
O12 K2 O9 116.80(16) . . ?
O11 K2 O9 95.08(16) . . ?
O8 K2 O9 145.39(17) . . ?
O7 K2 N3 60.44(18) . . ?
O10 K2 N3 119.8(2) . . ?
O12 K2 N3 118.73(18) . . ?
O11 K2 N3 59.31(16) . . ?
O8 K2 N3 120.20(17) . . ?
O9 K2 N3 60.38(18) . . ?
O7 K2 N4 120.44(19) . . ?
O10 K2 N4 60.9(3) . . ?
O12 K2 N4 59.8(2) . . ?
O11 K2 N4 119.2(2) . . ?
O8 K2 N4 60.42(18) . . ?
O9 K2 N4 120.0(2) . . ?
N3 K2 N4 178.5(2) . . ?
C21 O7 C20 110.8(6) . . ?
C21 O7 K2 115.6(4) . . ?
C20 O7 K2 119.9(5) . . ?
C23 O8 C22 111.3(6) . . ?
C23 O8 K2 116.6(5) . . ?
C22 O8 K2 112.5(5) . . ?
C28 O9 C29 110.3(7) . . ?
C28 O9 K2 112.3(6) . . ?
C29 O9 K2 114.4(5) . . ?
C27 O10 C26 112.2(7) . . ?
C27 O10 K2 116.9(5) . . ?
C26 O10 K2 121.4(6) . . ?
C33 O11 C32 112.6(6) . . ?
C33 O11 K2 115.6(4) . . ?
C32 O11 K2 118.6(4) . . ?
C35 O12 C34 112.2(7) . . ?
C35 O12 K2 118.8(5) . . ?
C34 O12 K2 112.1(4) . . ?
C19 N3 C30 110.3(7) . . ?
C19 N3 C31 109.8(7) . . ?
C30 N3 C31 107.5(7) . . ?
C19 N3 K2 108.3(5) . . ?
C30 N3 K2 110.6(5) . . ?
C31 N3 K2 110.5(4) . . ?
C36 N4 C25 111.8(9) . . ?
C36 N4 C24 108.7(10) . . ?
C25 N4 C24 110.9(9) . . ?
C36 N4 K2 110.6(5) . . ?
C25 N4 K2 105.7(7) . . ?
C24 N4 K2 109.2(5) . . ?
N3 C19 C20 113.1(6) . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O7 C20 C19 110.4(7) . . ?
O7 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
O7 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O7 C21 C22 109.7(7) . . ?
O7 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O7 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O8 C22 C21 110.8(6) . . ?
O8 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O8 C23 C24 108.5(8) . . ?
O8 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O8 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N4 C24 C23 112.3(10) . . ?
N4 C24 H24A 109.1 . . ?
C23 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 C26 114.9(7) . . ?
N4 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N4 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
O10 C26 C25 107.4(8) . . ?
O10 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
O10 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O10 C27 C28 112.2(7) . . ?
O10 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
O10 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O9 C28 C27 108.8(7) . . ?
O9 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O9 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O9 C29 C30 110.6(7) . . ?
O9 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 N3 112.7(8) . . ?
C29 C30 H30A 109.1 . . ?
N3 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
N3 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 N3 112.9(7) . . ?
C32 C31 H31A 109.0 . . ?
N3 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
N3 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O11 C32 C31 109.1(7) . . ?
O11 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O11 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O11 C33 C34 110.3(6) . . ?
O11 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O11 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O12 C34 C33 111.1(6) . . ?
O12 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
O12 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O12 C35 C36 110.1(8) . . ?
O12 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
O12 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N4 C36 C35 112.9(8) . . ?
N4 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
N4 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37A O13A H13C 109.5 . . ?
O13A C37A C38A 112.7(17) . . ?
O13A C37A H37C 109.1 . . ?
C38A C37A H37C 109.1 . . ?
O13A C37A H37D 109.1 . . ?
C38A C37A H37D 109.1 . . ?
H37C C37A H37D 107.8 . . ?
C37A C38A H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
H38C C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38C C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37B O13B H13D 109.5 . . ?
O13B C37B C38B 112(2) . . ?
O13B C37B H37E 109.1 . . ?
C38B C37B H37E 109.1 . . ?
O13B C37B H37F 109.1 . . ?
C38B C37B H37F 109.1 . . ?
H37E C37B H37F 107.9 . . ?
C37B C38B H38F 109.5 . . ?
C37B C38B H38G 109.5 . . ?
H38F C38B H38G 109.5 . . ?
C37B C38B H38H 109.5 . . ?
H38F C38B H38H 109.5 . . ?
H38G C38B H38H 109.5 . . ?
F1 C39 F2 106.8(6) . . ?
F1 C39 C40 107.8(6) . . ?
F2 C39 C40 109.5(6) . . ?
F1 C39 I1 110.4(5) . . ?
F2 C39 I1 109.4(4) . . ?
C40 C39 I1 112.8(4) . . ?
F3 C40 F4 107.0(5) . . ?
F3 C40 C39 109.9(6) . . ?
F4 C40 C39 107.9(5) . . ?
F3 C40 C41 108.4(5) . . ?
F4 C40 C41 105.1(5) . . ?
C39 C40 C41 117.9(5) . . ?
F5 C41 F6 108.1(5) . . ?
F5 C41 C42 109.6(5) . . ?
F6 C41 C42 108.5(5) . . ?
F5 C41 C40 106.1(5) . . ?
F6 C41 C40 108.1(5) . . ?
C42 C41 C40 116.3(5) . . ?
F7 C42 F8 109.1(5) . . ?
F7 C42 C43 110.2(5) . . ?
F8 C42 C43 108.5(5) . . ?
F7 C42 C41 108.0(5) . . ?
F8 C42 C41 108.1(5) . . ?
C43 C42 C41 112.9(5) . . ?
F10 C43 F9 109.2(5) . . ?
F10 C43 C44 108.8(5) . . ?
F9 C43 C44 108.0(5) . . ?
F10 C43 C42 107.5(5) . . ?
F9 C43 C42 108.5(5) . . ?
C44 C43 C42 114.9(5) . . ?
F11 C44 F12 107.0(5) . . ?
F11 C44 C43 110.2(5) . . ?
F12 C44 C43 108.6(5) . . ?
F11 C44 I2 108.7(4) . . ?
F12 C44 I2 109.2(4) . . ?
C43 C44 I2 113.0(4) . . ?
C50B I4 C50A 11.0(5) . . ?
F14 C45 F13 107.8(5) . . ?
F14 C45 C46 109.2(5) . . ?
F13 C45 C46 108.1(5) . . ?
F14 C45 I3 110.3(4) . . ?
F13 C45 I3 110.8(4) . . ?
C46 C45 I3 110.5(4) . . ?
F15 C46 F16 108.4(4) . . ?
F15 C46 C45 108.7(4) . . ?
F16 C46 C45 108.2(4) . . ?
F15 C46 C47 108.9(4) . . ?
F16 C46 C47 107.3(4) . . ?
C45 C46 C47 115.2(5) . . ?
F18 C47 F17 109.4(5) . . ?
F18 C47 C46 109.0(4) . . ?
F17 C47 C46 108.2(4) . . ?
F18 C47 C48 108.2(5) . . ?
F17 C47 C48 108.3(4) . . ?
C46 C47 C48 113.8(5) . . ?
F19 C48 F20 108.9(5) . . ?
F19 C48 C47 108.6(5) . . ?
F20 C48 C47 108.3(4) . . ?
F19 C48 C49A 109.8(8) . . ?
F20 C48 C49A 107.8(9) . . ?
C47 C48 C49A 113.2(8) . . ?
F19 C48 C49B 107.5(8) . . ?
F20 C48 C49B 108.4(8) . . ?
C47 C48 C49B 115.0(8) . . ?
C49A C48 C49B 2.4(13) . . ?
F22A C49A F21A 107.8(10) . . ?
F22A C49A C50A 106.1(18) . . ?
F21A C49A C50A 111.1(15) . . ?
F22A C49A C48 111(2) . . ?
F21A C49A C48 106.2(16) . . ?
C50A C49A C48 114.7(14) . . ?
F23A C50A F24A 110.2(11) . . ?
F23A C50A C49A 110.4(14) . . ?
F24A C50A C49A 107.4(15) . . ?
F23A C50A I4 110.4(11) . . ?
F24A C50A I4 109.3(12) . . ?
C49A C50A I4 109.1(8) . . ?
F22B C49B F21B 106.4(10) . . ?
F22B C49B C50B 112.9(18) . . ?
F21B C49B C50B 107.7(15) . . ?
F22B C49B C48 106.4(19) . . ?
F21B C49B C48 107.9(16) . . ?
C50B C49B C48 115.1(14) . . ?
F23B C50B F24B 108.0(10) . . ?
F23B C50B C49B 109.0(14) . . ?
F24B C50B C49B 109.8(15) . . ?
F23B C50B I4 110.8(11) . . ?
F24B C50B I4 111.1(11) . . ?
C49B C50B I4 108.2(8) . . ?
F26 C51 F25 107.0(5) . . ?
F26 C51 C52 108.4(5) . . ?
F25 C51 C52 110.8(5) . . ?
F26 C51 I5 108.6(4) . . ?
F25 C51 I5 108.7(4) . . ?
C52 C51 I5 113.2(4) . . ?
F27 C52 F28 107.1(5) . . ?
F27 C52 C51 108.3(5) . . ?
F28 C52 C51 107.9(5) . . ?
F27 C52 C53 108.5(5) . . ?
F28 C52 C53 107.6(5) . . ?
C51 C52 C53 117.0(5) . . ?
F30 C53 F29 106.3(5) . . ?
F30 C53 C52 107.4(5) . . ?
F29 C53 C52 109.3(5) . . ?
F30 C53 C54 109.8(5) . . ?
F29 C53 C54 108.1(5) . . ?
C52 C53 C54 115.6(5) . . ?
F32 C54 F31 108.2(5) . . ?
F32 C54 C53 108.3(5) . . ?
F31 C54 C53 108.1(5) . . ?
F32 C54 C55 109.9(5) . . ?
F31 C54 C55 109.0(5) . . ?
C53 C54 C55 113.1(5) . . ?
F33 C55 F34 109.3(5) . . ?
F33 C55 C56 109.0(5) . . ?
F34 C55 C56 107.5(5) . . ?
F33 C55 C54 108.5(5) . . ?
F34 C55 C54 107.6(5) . . ?
C56 C55 C54 114.8(5) . . ?
F35 C56 F36 107.2(5) . . ?
F35 C56 C55 108.4(5) . . ?
F36 C56 C55 108.5(5) . . ?
F35 C56 I6 110.6(4) . . ?
F36 C56 I6 109.9(4) . . ?
C55 C56 I6 112.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 K1 O1 C2 137.1(5) . . . . ?
O3 K1 O1 C2 -81.7(5) . . . . ?
O5 K1 O1 C2 78.6(5) . . . . ?
O4 K1 O1 C2 -27.0(5) . . . . ?
O2 K1 O1 C2 -145.3(5) . . . . ?
N1 K1 O1 C2 24.4(5) . . . . ?
N2 K1 O1 C2 -154.9(5) . . . . ?
O6 K1 O1 C3 -86.6(4) . . . . ?
O3 K1 O1 C3 54.6(5) . . . . ?
O5 K1 O1 C3 -145.1(4) . . . . ?
O4 K1 O1 C3 109.3(4) . . . . ?
O2 K1 O1 C3 -9.0(4) . . . . ?
N1 K1 O1 C3 160.7(5) . . . . ?
N2 K1 O1 C3 -18.6(5) . . . . ?
O6 K1 O2 C5 -36.3(4) . . . . ?
O3 K1 O2 C5 68.4(4) . . . . ?
O5 K1 O2 C5 -88.7(5) . . . . ?
O4 K1 O2 C5 127.9(4) . . . . ?
O1 K1 O2 C5 -152.2(5) . . . . ?
N1 K1 O2 C5 -162.1(4) . . . . ?
N2 K1 O2 C5 17.9(4) . . . . ?
O6 K1 O2 C4 91.4(4) . . . . ?
O3 K1 O2 C4 -163.9(4) . . . . ?
O5 K1 O2 C4 39.0(5) . . . . ?
O4 K1 O2 C4 -104.4(4) . . . . ?
O1 K1 O2 C4 -24.5(4) . . . . ?
N1 K1 O2 C4 -34.4(5) . . . . ?
N2 K1 O2 C4 145.6(5) . . . . ?
O6 K1 O3 C8 55.4(5) . . . . ?
O5 K1 O3 C8 118.8(5) . . . . ?
O4 K1 O3 C8 -156.2(5) . . . . ?
O1 K1 O3 C8 -88.0(5) . . . . ?
O2 K1 O3 C8 -37.5(5) . . . . ?
N1 K1 O3 C8 -163.3(4) . . . . ?
N2 K1 O3 C8 12.9(4) . . . . ?
O6 K1 O3 C9 -159.4(4) . . . . ?
O5 K1 O3 C9 -96.0(5) . . . . ?
O4 K1 O3 C9 -11.0(4) . . . . ?
O1 K1 O3 C9 57.3(5) . . . . ?
O2 K1 O3 C9 107.7(4) . . . . ?
N1 K1 O3 C9 -18.1(5) . . . . ?
N2 K1 O3 C9 158.2(5) . . . . ?
O6 K1 O4 C11 -75.1(5) . . . . ?
O3 K1 O4 C11 -145.5(4) . . . . ?
O5 K1 O4 C11 -16.3(4) . . . . ?
O1 K1 O4 C11 77.1(4) . . . . ?
O2 K1 O4 C11 135.2(4) . . . . ?
N1 K1 O4 C11 27.6(4) . . . . ?
N2 K1 O4 C11 -156.3(4) . . . . ?
O6 K1 O4 C10 47.7(5) . . . . ?
O3 K1 O4 C10 -22.8(4) . . . . ?
O5 K1 O4 C10 106.5(4) . . . . ?
O1 K1 O4 C10 -160.1(4) . . . . ?
O2 K1 O4 C10 -102.0(4) . . . . ?
N1 K1 O4 C10 150.4(4) . . . . ?
N2 K1 O4 C10 -33.5(4) . . . . ?
O6 K1 O5 C14 -152.9(5) . . . . ?
O3 K1 O5 C14 123.6(5) . . . . ?
O4 K1 O5 C14 59.0(5) . . . . ?
O1 K1 O5 C14 -37.4(5) . . . . ?
O2 K1 O5 C14 -87.6(5) . . . . ?
N1 K1 O5 C14 14.9(5) . . . . ?
N2 K1 O5 C14 -161.6(5) . . . . ?
O6 K1 O5 C15 -21.5(5) . . . . ?
O3 K1 O5 C15 -105.0(5) . . . . ?
O4 K1 O5 C15 -169.5(5) . . . . ?
O1 K1 O5 C15 94.1(5) . . . . ?
O2 K1 O5 C15 43.8(6) . . . . ?
N1 K1 O5 C15 146.3(6) . . . . ?
N2 K1 O5 C15 -30.2(6) . . . . ?
O3 K1 O6 C16 116.0(6) . . . . ?
O5 K1 O6 C16 -13.7(6) . . . . ?
O4 K1 O6 C16 57.7(7) . . . . ?
O1 K1 O6 C16 -92.0(6) . . . . ?
O2 K1 O6 C16 -149.0(6) . . . . ?
N1 K1 O6 C16 -26.1(6) . . . . ?
N2 K1 O6 C16 157.8(6) . . . . ?
O3 K1 O6 C17 -14.2(5) . . . . ?
O5 K1 O6 C17 -143.9(6) . . . . ?
O4 K1 O6 C17 -72.5(6) . . . . ?
O1 K1 O6 C17 137.8(5) . . . . ?
O2 K1 O6 C17 80.7(5) . . . . ?
N1 K1 O6 C17 -156.3(5) . . . . ?
N2 K1 O6 C17 27.6(5) . . . . ?
O6 K1 N1 C13 28.9(5) . . . . ?
O3 K1 N1 C13 -106.5(4) . . . . ?
O5 K1 N1 C13 16.5(4) . . . . ?
O4 K1 N1 C13 -113.6(4) . . . . ?
O1 K1 N1 C13 128.8(4) . . . . ?
O2 K1 N1 C13 138.7(4) . . . . ?
N2 K1 N1 C13 139(3) . . . . ?
O6 K1 N1 C1 -90.5(5) . . . . ?
O3 K1 N1 C1 134.1(5) . . . . ?
O5 K1 N1 C1 -102.8(5) . . . . ?
O4 K1 N1 C1 127.0(5) . . . . ?
O1 K1 N1 C1 9.4(5) . . . . ?
O2 K1 N1 C1 19.3(5) . . . . ?
N2 K1 N1 C1 19(3) . . . . ?
O6 K1 N1 C12 148.8(4) . . . . ?
O3 K1 N1 C12 13.4(5) . . . . ?
O5 K1 N1 C12 136.5(5) . . . . ?
O4 K1 N1 C12 6.3(4) . . . . ?
O1 K1 N1 C12 -111.3(5) . . . . ?
O2 K1 N1 C12 -101.4(4) . . . . ?
N2 K1 N1 C12 -101(3) . . . . ?
O6 K1 N2 C6 126.8(5) . . . . ?
O3 K1 N2 C6 -101.6(5) . . . . ?
O5 K1 N2 C6 135.5(4) . . . . ?
O4 K1 N2 C6 -90.7(5) . . . . ?
O1 K1 N2 C6 24.7(5) . . . . ?
O2 K1 N2 C6 15.1(4) . . . . ?
N1 K1 N2 C6 15(3) . . . . ?
O6 K1 N2 C7 -113.5(5) . . . . ?
O3 K1 N2 C7 18.0(4) . . . . ?
O5 K1 N2 C7 -104.9(4) . . . . ?
O4 K1 N2 C7 28.9(5) . . . . ?
O1 K1 N2 C7 144.3(4) . . . . ?
O2 K1 N2 C7 134.8(5) . . . . ?
N1 K1 N2 C7 135(3) . . . . ?
O6 K1 N2 C18 5.4(5) . . . . ?
O3 K1 N2 C18 136.9(5) . . . . ?
O5 K1 N2 C18 14.0(5) . . . . ?
O4 K1 N2 C18 147.8(5) . . . . ?
O1 K1 N2 C18 -96.8(5) . . . . ?
O2 K1 N2 C18 -106.4(5) . . . . ?
N1 K1 N2 C18 -106(3) . . . . ?
C13 N1 C1 C2 -157.4(6) . . . . ?
C12 N1 C1 C2 81.2(7) . . . . ?
K1 N1 C1 C2 -39.1(7) . . . . ?
C3 O1 C2 C1 167.1(5) . . . . ?
K1 O1 C2 C1 -54.7(7) . . . . ?
N1 C1 C2 O1 62.4(8) . . . . ?
C2 O1 C3 C4 179.2(5) . . . . ?
K1 O1 C3 C4 40.6(6) . . . . ?
C5 O2 C4 C3 -171.8(6) . . . . ?
K1 O2 C4 C3 57.1(6) . . . . ?
O1 C3 C4 O2 -66.3(7) . . . . ?
C4 O2 C5 C6 -176.3(6) . . . . ?
K1 O2 C5 C6 -48.1(7) . . . . ?
C7 N2 C6 C5 -164.8(6) . . . . ?
C18 N2 C6 C5 74.1(8) . . . . ?
K1 N2 C6 C5 -46.3(7) . . . . ?
O2 C5 C6 N2 65.3(8) . . . . ?
C6 N2 C7 C8 72.7(8) . . . . ?
C18 N2 C7 C8 -165.7(6) . . . . ?
K1 N2 C7 C8 -47.3(7) . . . . ?
C9 O3 C8 C7 171.4(6) . . . . ?
K1 O3 C8 C7 -42.4(7) . . . . ?
N2 C7 C8 O3 61.4(8) . . . . ?
C8 O3 C9 C10 -169.1(5) . . . . ?
K1 O3 C9 C10 42.7(6) . . . . ?
C11 O4 C10 C9 179.1(6) . . . . ?
K1 O4 C10 C9 55.1(6) . . . . ?
O3 C9 C10 O4 -66.3(7) . . . . ?
C10 O4 C11 C12 176.8(6) . . . . ?
K1 O4 C11 C12 -59.8(6) . . . . ?
C13 N1 C12 C11 78.5(8) . . . . ?
C1 N1 C12 C11 -161.9(6) . . . . ?
K1 N1 C12 C11 -38.3(7) . . . . ?
O4 C11 C12 N1 69.3(8) . . . . ?
C1 N1 C13 C14 75.2(8) . . . . ?
C12 N1 C13 C14 -165.0(6) . . . . ?
K1 N1 C13 C14 -47.3(7) . . . . ?
C15 O5 C14 C13 -175.9(6) . . . . ?
K1 O5 C14 C13 -44.8(7) . . . . ?
N1 C13 C14 O5 64.9(9) . . . . ?
C14 O5 C15 C16 -171.4(7) . . . . ?
K1 O5 C15 C16 54.2(8) . . . . ?
C17 O6 C16 C15 178.9(8) . . . . ?
K1 O6 C16 C15 47.0(10) . . . . ?
O5 C15 C16 O6 -68.7(10) . . . . ?
C16 O6 C17 C18 168.2(7) . . . . ?
K1 O6 C17 C18 -59.7(8) . . . . ?
C6 N2 C18 C17 -157.9(7) . . . . ?
C7 N2 C18 C17 81.1(8) . . . . ?
K1 N2 C18 C17 -36.6(8) . . . . ?
O6 C17 C18 N2 65.7(9) . . . . ?
O10 K2 O7 C21 102.3(5) . . . . ?
O12 K2 O7 C21 -47.4(6) . . . . ?
O11 K2 O7 C21 -99.2(5) . . . . ?
O8 K2 O7 C21 17.5(5) . . . . ?
O9 K2 O7 C21 164.8(5) . . . . ?
N3 K2 O7 C21 -150.4(5) . . . . ?
N4 K2 O7 C21 28.2(6) . . . . ?
O10 K2 O7 C20 -120.8(5) . . . . ?
O12 K2 O7 C20 89.5(5) . . . . ?
O11 K2 O7 C20 37.7(5) . . . . ?
O8 K2 O7 C20 154.4(6) . . . . ?
O9 K2 O7 C20 -58.4(5) . . . . ?
N3 K2 O7 C20 -13.5(5) . . . . ?
N4 K2 O7 C20 165.1(5) . . . . ?
O7 K2 O8 C23 146.3(7) . . . . ?
O10 K2 O8 C23 22.4(7) . . . . ?
O12 K2 O8 C23 -74.9(7) . . . . ?
O11 K2 O8 C23 -133.8(6) . . . . ?
O9 K2 O8 C23 77.9(7) . . . . ?
N3 K2 O8 C23 158.5(6) . . . . ?
N4 K2 O8 C23 -23.1(7) . . . . ?
O7 K2 O8 C22 16.0(5) . . . . ?
O10 K2 O8 C22 -107.9(5) . . . . ?
O12 K2 O8 C22 154.7(5) . . . . ?
O11 K2 O8 C22 95.9(5) . . . . ?
O9 K2 O8 C22 -52.4(6) . . . . ?
N3 K2 O8 C22 28.2(6) . . . . ?
N4 K2 O8 C22 -153.4(6) . . . . ?
O7 K2 O9 C28 -102.5(5) . . . . ?
O10 K2 O9 C28 21.5(5) . . . . ?
O12 K2 O9 C28 103.2(5) . . . . ?
O11 K2 O9 C28 162.4(5) . . . . ?
O8 K2 O9 C28 -46.1(6) . . . . ?
N3 K2 O9 C28 -147.4(5) . . . . ?
N4 K2 O9 C28 34.3(6) . . . . ?
O7 K2 O9 C29 24.2(6) . . . . ?
O10 K2 O9 C29 148.1(6) . . . . ?
O12 K2 O9 C29 -130.2(6) . . . . ?
O11 K2 O9 C29 -71.0(6) . . . . ?
O8 K2 O9 C29 80.5(7) . . . . ?
N3 K2 O9 C29 -20.8(6) . . . . ?
N4 K2 O9 C29 160.9(6) . . . . ?
O7 K2 O10 C27 95.7(6) . . . . ?
O12 K2 O10 C27 -105.9(6) . . . . ?
O11 K2 O10 C27 -52.7(7) . . . . ?
O8 K2 O10 C27 158.8(6) . . . . ?
O9 K2 O10 C27 11.4(5) . . . . ?
N3 K2 O10 C27 22.5(6) . . . . ?
N4 K2 O10 C27 -155.9(6) . . . . ?
O7 K2 O10 C26 -120.3(6) . . . . ?
O12 K2 O10 C26 38.0(6) . . . . ?
O11 K2 O10 C26 91.2(6) . . . . ?
O8 K2 O10 C26 -57.3(6) . . . . ?
O9 K2 O10 C26 155.3(7) . . . . ?
N3 K2 O10 C26 166.5(6) . . . . ?
N4 K2 O10 C26 -12.0(6) . . . . ?
O7 K2 O11 C33 150.7(5) . . . . ?
O10 K2 O11 C33 -54.6(6) . . . . ?
O12 K2 O11 C33 11.8(4) . . . . ?
O8 K2 O11 C33 91.1(5) . . . . ?
O9 K2 O11 C33 -106.3(5) . . . . ?
N3 K2 O11 C33 -157.3(5) . . . . ?
N4 K2 O11 C33 22.4(5) . . . . ?
O7 K2 O11 C32 -70.9(5) . . . . ?
O10 K2 O11 C32 83.9(6) . . . . ?
O12 K2 O11 C32 150.2(5) . . . . ?
O8 K2 O11 C32 -130.4(5) . . . . ?
O9 K2 O11 C32 32.1(5) . . . . ?
N3 K2 O11 C32 -18.8(5) . . . . ?
N4 K2 O11 C32 160.8(5) . . . . ?
O7 K2 O12 C35 89.6(6) . . . . ?
O10 K2 O12 C35 -66.1(6) . . . . ?
O11 K2 O12 C35 154.0(6) . . . . ?
O8 K2 O12 C35 37.1(6) . . . . ?
O9 K2 O12 C35 -126.0(6) . . . . ?
N3 K2 O12 C35 164.7(6) . . . . ?
N4 K2 O12 C35 -15.3(6) . . . . ?
O7 K2 O12 C34 -44.0(6) . . . . ?
O10 K2 O12 C34 160.4(5) . . . . ?
O11 K2 O12 C34 20.4(5) . . . . ?
O8 K2 O12 C34 -96.5(5) . . . . ?
O9 K2 O12 C34 100.4(5) . . . . ?
N3 K2 O12 C34 31.2(6) . . . . ?
N4 K2 O12 C34 -148.8(6) . . . . ?
O7 K2 N3 C19 -17.8(5) . . . . ?
O10 K2 N3 C19 98.7(5) . . . . ?
O12 K2 N3 C19 -143.9(5) . . . . ?
O11 K2 N3 C19 -133.1(6) . . . . ?
O8 K2 N3 C19 -30.0(6) . . . . ?
O9 K2 N3 C19 109.8(5) . . . . ?
N4 K2 N3 C19 -144(9) . . . . ?
O7 K2 N3 C30 -138.8(6) . . . . ?
O10 K2 N3 C30 -22.3(6) . . . . ?
O12 K2 N3 C30 95.1(5) . . . . ?
O11 K2 N3 C30 106.0(6) . . . . ?
O8 K2 N3 C30 -151.0(5) . . . . ?
O9 K2 N3 C30 -11.1(5) . . . . ?
N4 K2 N3 C30 95(9) . . . . ?
O7 K2 N3 C31 102.4(6) . . . . ?
O10 K2 N3 C31 -141.1(5) . . . . ?
O12 K2 N3 C31 -23.7(6) . . . . ?
O11 K2 N3 C31 -12.9(5) . . . . ?
O8 K2 N3 C31 90.2(6) . . . . ?
O9 K2 N3 C31 -130.0(6) . . . . ?
N4 K2 N3 C31 -24(9) . . . . ?
O7 K2 N4 C36 -142.3(7) . . . . ?
O10 K2 N4 C36 101.3(8) . . . . ?
O12 K2 N4 C36 -16.8(7) . . . . ?
O11 K2 N4 C36 -27.5(8) . . . . ?
O8 K2 N4 C36 -131.5(9) . . . . ?
O9 K2 N4 C36 88.6(8) . . . . ?
N3 K2 N4 C36 -17(9) . . . . ?
O7 K2 N4 C25 96.6(6) . . . . ?
O10 K2 N4 C25 -19.8(5) . . . . ?
O12 K2 N4 C25 -138.0(6) . . . . ?
O11 K2 N4 C25 -148.7(5) . . . . ?
O8 K2 N4 C25 107.4(6) . . . . ?
O9 K2 N4 C25 -32.6(6) . . . . ?
N3 K2 N4 C25 -138(9) . . . . ?
O7 K2 N4 C24 -22.7(9) . . . . ?
O10 K2 N4 C24 -139.1(9) . . . . ?
O12 K2 N4 C24 102.7(9) . . . . ?
O11 K2 N4 C24 92.0(8) . . . . ?
O8 K2 N4 C24 -12.0(8) . . . . ?
O9 K2 N4 C24 -151.9(8) . . . . ?
N3 K2 N4 C24 102(9) . . . . ?
C30 N3 C19 C20 168.6(7) . . . . ?
C31 N3 C19 C20 -73.2(9) . . . . ?
K2 N3 C19 C20 47.5(8) . . . . ?
C21 O7 C20 C19 -178.2(7) . . . . ?
K2 O7 C20 C19 43.0(7) . . . . ?
N3 C19 C20 O7 -62.2(9) . . . . ?
C20 O7 C21 C22 171.3(6) . . . . ?
K2 O7 C21 C22 -48.0(8) . . . . ?
C23 O8 C22 C21 -179.5(9) . . . . ?
K2 O8 C22 C21 -46.5(9) . . . . ?
O7 C21 C22 O8 64.2(10) . . . . ?
C22 O8 C23 C24 -174.9(9) . . . . ?
K2 O8 C23 C24 54.2(11) . . . . ?
C36 N4 C24 C23 163.9(9) . . . . ?
C25 N4 C24 C23 -72.9(11) . . . . ?
K2 N4 C24 C23 43.2(12) . . . . ?
O8 C23 C24 N4 -67.0(13) . . . . ?
C36 N4 C25 C26 -68.8(12) . . . . ?
C24 N4 C25 C26 169.7(9) . . . . ?
K2 N4 C25 C26 51.5(10) . . . . ?
C27 O10 C26 C25 -173.7(8) . . . . ?
K2 O10 C26 C25 40.9(10) . . . . ?
N4 C25 C26 O10 -64.1(12) . . . . ?
C26 O10 C27 C28 170.7(7) . . . . ?
K2 O10 C27 C28 -42.2(8) . . . . ?
C29 O9 C28 C27 -178.8(8) . . . . ?
K2 O9 C28 C27 -50.0(8) . . . . ?
O10 C27 C28 O9 62.7(9) . . . . ?
C28 O9 C29 C30 -179.6(8) . . . . ?
K2 O9 C29 C30 52.8(9) . . . . ?
O9 C29 C30 N3 -65.9(11) . . . . ?
C19 N3 C30 C29 -76.8(10) . . . . ?
C31 N3 C30 C29 163.5(8) . . . . ?
K2 N3 C30 C29 42.9(9) . . . . ?
C19 N3 C31 C32 163.9(7) . . . . ?
C30 N3 C31 C32 -76.2(9) . . . . ?
K2 N3 C31 C32 44.5(9) . . . . ?
C33 O11 C32 C31 -170.5(7) . . . . ?
K2 O11 C32 C31 49.9(8) . . . . ?
N3 C31 C32 O11 -63.2(9) . . . . ?
C32 O11 C33 C34 176.6(6) . . . . ?
K2 O11 C33 C34 -42.5(7) . . . . ?
C35 O12 C34 C33 171.4(6) . . . . ?
K2 O12 C34 C33 -51.9(7) . . . . ?
O11 C33 C34 O12 64.2(8) . . . . ?
C34 O12 C35 C36 177.9(7) . . . . ?
K2 O12 C35 C36 44.4(8) . . . . ?
C25 N4 C36 C35 163.9(8) . . . . ?
C24 N4 C36 C35 -73.4(10) . . . . ?
K2 N4 C36 C35 46.4(10) . . . . ?
O12 C35 C36 N4 -62.1(10) . . . . ?
F1 C39 C40 F3 -73.3(7) . . . . ?
F2 C39 C40 F3 170.9(5) . . . . ?
I1 C39 C40 F3 48.9(7) . . . . ?
F1 C39 C40 F4 170.4(5) . . . . ?
F2 C39 C40 F4 54.6(6) . . . . ?
I1 C39 C40 F4 -67.5(6) . . . . ?
F1 C39 C40 C41 51.6(8) . . . . ?
F2 C39 C40 C41 -64.1(8) . . . . ?
I1 C39 C40 C41 173.8(5) . . . . ?
F3 C40 C41 F5 53.9(7) . . . . ?
F4 C40 C41 F5 168.1(5) . . . . ?
C39 C40 C41 F5 -71.7(7) . . . . ?
F3 C40 C41 F6 169.7(5) . . . . ?
F4 C40 C41 F6 -76.2(6) . . . . ?
C39 C40 C41 F6 44.0(8) . . . . ?
F3 C40 C41 C42 -68.2(7) . . . . ?
F4 C40 C41 C42 46.0(7) . . . . ?
C39 C40 C41 C42 166.2(6) . . . . ?
F5 C41 C42 F7 162.1(5) . . . . ?
F6 C41 C42 F7 44.3(6) . . . . ?
C40 C41 C42 F7 -77.7(6) . . . . ?
F5 C41 C42 F8 -80.0(6) . . . . ?
F6 C41 C42 F8 162.2(5) . . . . ?
C40 C41 C42 F8 40.2(7) . . . . ?
F5 C41 C42 C43 40.1(7) . . . . ?
F6 C41 C42 C43 -77.7(6) . . . . ?
C40 C41 C42 C43 160.3(5) . . . . ?
F7 C42 C43 F10 162.5(5) . . . . ?
F8 C42 C43 F10 43.1(6) . . . . ?
C41 C42 C43 F10 -76.7(6) . . . . ?
F7 C42 C43 F9 -79.6(6) . . . . ?
F8 C42 C43 F9 161.0(5) . . . . ?
C41 C42 C43 F9 41.2(7) . . . . ?
F7 C42 C43 C44 41.3(7) . . . . ?
F8 C42 C43 C44 -78.1(6) . . . . ?
C41 C42 C43 C44 162.1(5) . . . . ?
F10 C43 C44 F11 171.3(5) . . . . ?
F9 C43 C44 F11 52.9(6) . . . . ?
C42 C43 C44 F11 -68.3(7) . . . . ?
F10 C43 C44 F12 -71.9(6) . . . . ?
F9 C43 C44 F12 169.8(5) . . . . ?
C42 C43 C44 F12 48.6(7) . . . . ?
F10 C43 C44 I2 49.5(6) . . . . ?
F9 C43 C44 I2 -68.9(6) . . . . ?
C42 C43 C44 I2 169.9(4) . . . . ?
F14 C45 C46 F15 58.4(6) . . . . ?
F13 C45 C46 F15 175.4(5) . . . . ?
I3 C45 C46 F15 -63.1(5) . . . . ?
F14 C45 C46 F16 175.8(5) . . . . ?
F13 C45 C46 F16 -67.1(6) . . . . ?
I3 C45 C46 F16 54.4(5) . . . . ?
F14 C45 C46 C47 -64.1(7) . . . . ?
F13 C45 C46 C47 52.9(7) . . . . ?
I3 C45 C46 C47 174.4(4) . . . . ?
F15 C46 C47 F18 -77.1(5) . . . . ?
F16 C46 C47 F18 165.8(4) . . . . ?
C45 C46 C47 F18 45.3(7) . . . . ?
F15 C46 C47 F17 164.1(4) . . . . ?
F16 C46 C47 F17 47.0(6) . . . . ?
C45 C46 C47 F17 -73.6(6) . . . . ?
F15 C46 C47 C48 43.7(6) . . . . ?
F16 C46 C47 C48 -73.4(6) . . . . ?
C45 C46 C47 C48 166.1(5) . . . . ?
F18 C47 C48 F19 49.0(6) . . . . ?
F17 C47 C48 F19 167.4(4) . . . . ?
C46 C47 C48 F19 -72.3(6) . . . . ?
F18 C47 C48 F20 167.1(5) . . . . ?
F17 C47 C48 F20 -74.4(6) . . . . ?
C46 C47 C48 F20 45.9(6) . . . . ?
F18 C47 C48 C49A -73.3(10) . . . . ?
F17 C47 C48 C49A 45.2(10) . . . . ?
C46 C47 C48 C49A 165.5(9) . . . . ?
F18 C47 C48 C49B -71.5(10) . . . . ?
F17 C47 C48 C49B 47.0(10) . . . . ?
C46 C47 C48 C49B 167.3(9) . . . . ?
F19 C48 C49A F22A -80.5(14) . . . . ?
F20 C48 C49A F22A 160.9(13) . . . . ?
C47 C48 C49A F22A 41.1(16) . . . . ?
C49B C48 C49A F22A -95(36) . . . . ?
F19 C48 C49A F21A 162.7(11) . . . . ?
F20 C48 C49A F21A 44.1(14) . . . . ?
C47 C48 C49A F21A -75.7(15) . . . . ?
C49B C48 C49A F21A 148(36) . . . . ?
F19 C48 C49A C50A 39.6(16) . . . . ?
F20 C48 C49A C50A -79.0(14) . . . . ?
C47 C48 C49A C50A 161.2(11) . . . . ?
C49B C48 C49A C50A 25(34) . . . . ?
F22A C49A C50A F23A 53.1(19) . . . . ?
F21A C49A C50A F23A 170.0(14) . . . . ?
C48 C49A C50A F23A -69.5(19) . . . . ?
F22A C49A C50A F24A 173.3(17) . . . . ?
F21A C49A C50A F24A -69.8(17) . . . . ?
C48 C49A C50A F24A 50.6(17) . . . . ?
F22A C49A C50A I4 -68.4(17) . . . . ?
F21A C49A C50A I4 48.5(16) . . . . ?
C48 C49A C50A I4 169.0(10) . . . . ?
C50B I4 C50A F23A 152(4) . . . . ?
C50B I4 C50A F24A 31(3) . . . . ?
C50B I4 C50A C49A -86(4) . . . . ?
F19 C48 C49B F22B -67.4(14) . . . . ?
F20 C48 C49B F22B 175.0(13) . . . . ?
C47 C48 C49B F22B 53.7(16) . . . . ?
C49A C48 C49B F22B 98(35) . . . . ?
F19 C48 C49B F21B 178.7(11) . . . . ?
F20 C48 C49B F21B 61.2(14) . . . . ?
C47 C48 C49B F21B -60.2(15) . . . . ?
C49A C48 C49B F21B -16(35) . . . . ?
F19 C48 C49B C50B 58.4(15) . . . . ?
F20 C48 C49B C50B -59.2(15) . . . . ?
C47 C48 C49B C50B 179.5(10) . . . . ?
C49A C48 C49B C50B -136(37) . . . . ?
F22B C49B C50B F23B 60.0(18) . . . . ?
F21B C49B C50B F23B 177.1(14) . . . . ?
C48 C49B C50B F23B -62.4(18) . . . . ?
F22B C49B C50B F24B 178.1(16) . . . . ?
F21B C49B C50B F24B -64.7(17) . . . . ?
C48 C49B C50B F24B 55.7(18) . . . . ?
F22B C49B C50B I4 -60.6(17) . . . . ?
F21B C49B C50B I4 56.6(15) . . . . ?
C48 C49B C50B I4 177.1(10) . . . . ?
C50A I4 C50B F23B -47(3) . . . . ?
C50A I4 C50B F24B -167(4) . . . . ?
C50A I4 C50B C49B 72(3) . . . . ?
F26 C51 C52 F27 70.8(6) . . . . ?
F25 C51 C52 F27 -172.1(5) . . . . ?
I5 C51 C52 F27 -49.8(6) . . . . ?
F26 C51 C52 F28 -173.6(4) . . . . ?
F25 C51 C52 F28 -56.6(6) . . . . ?
I5 C51 C52 F28 65.8(5) . . . . ?
F26 C51 C52 C53 -52.2(7) . . . . ?
F25 C51 C52 C53 64.9(7) . . . . ?
I5 C51 C52 C53 -172.8(4) . . . . ?
F27 C52 C53 F30 -53.1(7) . . . . ?
F28 C52 C53 F30 -168.6(5) . . . . ?
C51 C52 C53 F30 69.8(7) . . . . ?
F27 C52 C53 F29 -167.9(5) . . . . ?
F28 C52 C53 F29 76.6(6) . . . . ?
C51 C52 C53 F29 -45.0(7) . . . . ?
F27 C52 C53 C54 69.9(7) . . . . ?
F28 C52 C53 C54 -45.6(7) . . . . ?
C51 C52 C53 C54 -167.2(5) . . . . ?
F30 C53 C54 F32 -159.8(5) . . . . ?
F29 C53 C54 F32 -44.3(6) . . . . ?
C52 C53 C54 F32 78.5(6) . . . . ?
F30 C53 C54 F31 83.1(6) . . . . ?
F29 C53 C54 F31 -161.4(4) . . . . ?
C52 C53 C54 F31 -38.6(7) . . . . ?
F30 C53 C54 C55 -37.7(7) . . . . ?
F29 C53 C54 C55 77.8(6) . . . . ?
C52 C53 C54 C55 -159.4(5) . . . . ?
F32 C54 C55 F33 72.3(6) . . . . ?
F31 C54 C55 F33 -169.2(5) . . . . ?
C53 C54 C55 F33 -48.9(7) . . . . ?
F32 C54 C55 F34 -169.5(5) . . . . ?
F31 C54 C55 F34 -51.0(6) . . . . ?
C53 C54 C55 F34 69.3(7) . . . . ?
F32 C54 C55 C56 -49.9(7) . . . . ?
F31 C54 C55 C56 68.6(7) . . . . ?
C53 C54 C55 C56 -171.0(5) . . . . ?
F33 C55 C56 F35 -57.2(6) . . . . ?
F34 C55 C56 F35 -175.6(5) . . . . ?
C54 C55 C56 F35 64.7(7) . . . . ?
F33 C55 C56 F36 -173.4(5) . . . . ?
F34 C55 C56 F36 68.2(6) . . . . ?
C54 C55 C56 F36 -51.5(7) . . . . ?
F33 C55 C56 I6 65.1(6) . . . . ?
F34 C55 C56 I6 -53.3(6) . . . . ?
C54 C55 C56 I6 -173.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_re195lt
_database_code_depnum_ccdc_archive 'CCDC 1505922'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_mo             'C18 H36 N2 O6 K 1+, I 1-, 3(C10 F20 I2)'
_chemical_formula_sum            'C48 H36 F60 I7 K N2 O6'
_chemical_formula_weight         2804.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.976(2)
_cell_length_b                   14.730(2)
_cell_length_c                   21.282(3)
_cell_angle_alpha                100.10(2)
_cell_angle_beta                 96.99(2)
_cell_angle_gamma                102.38(2)
_cell_volume                     4154.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    19123
_cell_measurement_theta_min      2.190
_cell_measurement_theta_max      25.076

_exptl_crystal_description       table
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_correction_T_min  0.736642
_exptl_absorpt_correction_T_max  1.000000

_exptl_special_details           
; 
Very small and thin crystals. Below the data collection temperature
the crystals crack or present a phase transition.
OXFORD low temperature device. 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            92349
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         30.66
_reflns_number_total             23695
_reflns_number_gt                12307
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1250P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23695
_refine_ls_number_parameters     1467
_refine_ls_number_restraints     3269
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1908
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.70739(8) 0.20571(8) 0.52477(6) 0.0475(3) Uani 1 1 d . . .
N1 N 1.8085(4) 0.0533(4) 0.5474(3) 0.0641(14) Uani 1 1 d D . .
C1 C 1.9156(4) 0.0932(5) 0.5576(4) 0.077(2) Uani 1 1 d D . .
H1A H 1.9493 0.0404 0.5565 0.093 Uiso 1 1 calc R . .
H1B H 1.9359 0.1341 0.6015 0.093 Uiso 1 1 calc R . .
C2 C 1.9518(5) 0.1502(5) 0.5100(4) 0.071(2) Uani 1 1 d D . .
H2A H 2.0249 0.1744 0.5208 0.086 Uiso 1 1 calc R . .
H2B H 1.9355 0.1097 0.4660 0.086 Uiso 1 1 calc R . .
O1 O 1.9059(3) 0.2276(3) 0.5119(2) 0.0577(10) Uani 1 1 d D . .
C3 C 1.9435(5) 0.2875(5) 0.4710(4) 0.077(2) Uani 1 1 d D . .
H3A H 1.9223 0.2535 0.4253 0.093 Uiso 1 1 calc R . .
H3B H 2.0170 0.3041 0.4802 0.093 Uiso 1 1 calc R . .
C4 C 1.9067(4) 0.3765(5) 0.4812(4) 0.0694(19) Uani 1 1 d D . .
H4A H 1.9272 0.4103 0.5269 0.083 Uiso 1 1 calc R . .
H4B H 1.9360 0.4191 0.4537 0.083 Uiso 1 1 calc R . .
O2 O 1.8017(3) 0.3530(3) 0.4650(2) 0.0657(12) Uani 1 1 d D . .
C5 C 1.7670(5) 0.4381(5) 0.4761(5) 0.097(3) Uani 1 1 d D . .
H5A H 1.7975 0.4820 0.4498 0.116 Uiso 1 1 calc R . .
H5B H 1.7871 0.4702 0.5222 0.116 Uiso 1 1 calc R . .
C6 C 1.6561(6) 0.4155(6) 0.4585(5) 0.103(3) Uani 1 1 d D . .
H6A H 1.6341 0.4754 0.4613 0.124 Uiso 1 1 calc R . .
H6B H 1.6362 0.3796 0.4131 0.124 Uiso 1 1 calc R . .
N2 N 1.6064(4) 0.3590(4) 0.5014(3) 0.0733(17) Uani 1 1 d D . .
C7 C 1.6103(7) 0.4204(6) 0.5644(4) 0.099(3) Uani 1 1 d D . .
H7A H 1.5668 0.4643 0.5585 0.118 Uiso 1 1 calc R . .
H7B H 1.6790 0.4595 0.5794 0.118 Uiso 1 1 calc R . .
C8 C 1.5792(6) 0.3685(6) 0.6163(4) 0.093(3) Uani 1 1 d D . .
H8A H 1.5806 0.4146 0.6564 0.111 Uiso 1 1 calc R . .
H8B H 1.5107 0.3286 0.6021 0.111 Uiso 1 1 calc R . .
O3 O 1.6454(3) 0.3107(3) 0.6280(2) 0.0690(13) Uani 1 1 d D . .
C9 C 1.6241(6) 0.2671(5) 0.6795(4) 0.080(2) Uani 1 1 d D . .
H9A H 1.5588 0.2207 0.6670 0.096 Uiso 1 1 calc R . .
H9B H 1.6204 0.3155 0.7172 0.096 Uiso 1 1 calc R . .
C10 C 1.7032(6) 0.2170(6) 0.6978(3) 0.089(3) Uani 1 1 d D . .
H10A H 1.7690 0.2626 0.7084 0.107 Uiso 1 1 calc R . .
H10B H 1.6904 0.1907 0.7366 0.107 Uiso 1 1 calc R . .
O4 O 1.7030(3) 0.1416(3) 0.6450(2) 0.0672(12) Uani 1 1 d D . .
C11 C 1.7749(6) 0.0942(6) 0.6617(4) 0.086(2) Uani 1 1 d D . .
H11A H 1.7594 0.0649 0.6989 0.104 Uiso 1 1 calc R . .
H11B H 1.8405 0.1399 0.6748 0.104 Uiso 1 1 calc R . .
C12 C 1.7785(7) 0.0188(6) 0.6056(5) 0.098(3) Uani 1 1 d D . .
H12A H 1.8255 -0.0178 0.6202 0.118 Uiso 1 1 calc R . .
H12B H 1.7119 -0.0255 0.5928 0.118 Uiso 1 1 calc R . .
C13 C 1.7805(5) -0.0236(5) 0.4895(4) 0.086(3) Uani 1 1 d D . .
H13A H 1.8045 -0.0788 0.4995 0.103 Uiso 1 1 calc R . .
H13B H 1.8143 -0.0019 0.4546 0.103 Uiso 1 1 calc R . .
C14 C 1.6704(5) -0.0549(5) 0.4653(4) 0.083(2) Uani 1 1 d D . .
H14A H 1.6555 -0.1099 0.4284 0.100 Uiso 1 1 calc R . .
H14B H 1.6347 -0.0741 0.5001 0.100 Uiso 1 1 calc R . .
O5 O 1.6394(3) 0.0244(3) 0.4450(2) 0.0691(13) Uani 1 1 d D . .
C15 C 1.5410(5) -0.0004(5) 0.4107(4) 0.077(2) Uani 1 1 d D . .
H15A H 1.4937 -0.0196 0.4398 0.093 Uiso 1 1 calc R . .
H15B H 1.5331 -0.0548 0.3742 0.093 Uiso 1 1 calc R . .
C16 C 1.5194(5) 0.0811(6) 0.3860(4) 0.081(2) Uani 1 1 d D . .
H16A H 1.5678 0.1013 0.3578 0.097 Uiso 1 1 calc R . .
H16B H 1.4521 0.0627 0.3597 0.097 Uiso 1 1 calc R . .
O6 O 1.5249(3) 0.1561(3) 0.4372(2) 0.0675(12) Uani 1 1 d D . .
C17 C 1.4920(5) 0.2329(6) 0.4164(4) 0.090(3) Uani 1 1 d D . .
H17A H 1.4213 0.2105 0.3958 0.107 Uiso 1 1 calc R . .
H17B H 1.5310 0.2542 0.3835 0.107 Uiso 1 1 calc R . .
C18 C 1.5028(5) 0.3137(6) 0.4705(5) 0.091(3) Uani 1 1 d D . .
H18A H 1.4651 0.2915 0.5036 0.109 Uiso 1 1 calc R . .
H18B H 1.4728 0.3621 0.4544 0.109 Uiso 1 1 calc R . .
I1 I 1.38373(4) 0.42716(4) 0.74234(2) 0.07549(14) Uani 1 1 d . . .
C19 C 1.4135(5) 0.4950(6) 0.8436(3) 0.074(2) Uani 1 1 d . . .
F1 F 1.4269(4) 0.5876(4) 0.8496(2) 0.114(2) Uani 1 1 d . . .
F2 F 1.4934(3) 0.4764(6) 0.8725(2) 0.130(2) Uani 1 1 d . . .
C20 C 1.3250(4) 0.4598(5) 0.8770(3) 0.0562(15) Uani 1 1 d . . .
F3 F 1.2415(3) 0.4606(4) 0.84083(19) 0.0878(14) Uani 1 1 d . . .
F4 F 1.3228(4) 0.3707(3) 0.8821(2) 0.0942(14) Uani 1 1 d . . .
C21 C 1.3283(4) 0.5177(4) 0.9456(3) 0.0537(14) Uani 1 1 d . . .
F5 F 1.3079(4) 0.5993(3) 0.9399(2) 0.0945(14) Uani 1 1 d . . .
F6 F 1.4184(3) 0.5357(4) 0.97928(19) 0.0931(15) Uani 1 1 d . . .
C22 C 1.2525(4) 0.4684(4) 0.9860(3) 0.0555(14) Uani 1 1 d . . .
F7 F 1.2901(4) 0.4037(3) 1.0088(2) 0.0962(15) Uani 1 1 d . . .
F8 F 1.1682(3) 0.4245(4) 0.9462(2) 0.0981(16) Uani 1 1 d . . .
C23 C 1.2299(5) 0.5363(4) 1.0424(3) 0.0544(14) Uani 1 1 d . . .
F9 F 1.3132(3) 0.5979(3) 1.0720(2) 0.0905(14) Uani 1 1 d . . .
F10 F 1.1676(4) 0.5840(4) 1.0184(2) 0.0974(16) Uani 1 1 d . . .
C24 C 1.1815(5) 0.4861(4) 1.0928(3) 0.0545(14) Uani 1 1 d . . .
F11 F 1.2551(3) 0.4653(3) 1.1303(2) 0.0829(13) Uani 1 1 d . . .
F12 F 1.1165(3) 0.4076(3) 1.0630(2) 0.0910(14) Uani 1 1 d . . .
C25 C 1.1307(4) 0.5489(4) 1.1385(3) 0.0546(14) Uani 1 1 d . . .
F13 F 1.1877(3) 0.6365(2) 1.1558(2) 0.0750(11) Uani 1 1 d . . .
F14 F 1.0443(3) 0.5512(4) 1.1040(2) 0.0865(13) Uani 1 1 d . . .
C26 C 1.1079(4) 0.5113(4) 1.1992(3) 0.0504(13) Uani 1 1 d . . .
F15 F 1.1943(2) 0.5331(3) 1.24128(18) 0.0658(10) Uani 1 1 d . . .
F16 F 1.0753(3) 0.4178(2) 1.1849(2) 0.0685(10) Uani 1 1 d . . .
C27 C 1.0308(4) 0.5533(4) 1.2342(3) 0.0519(14) Uani 1 1 d . . .
F17 F 0.9421(2) 0.5134(3) 1.19977(19) 0.0737(11) Uani 1 1 d . . .
F18 F 1.0508(3) 0.6472(2) 1.2344(2) 0.0698(10) Uani 1 1 d . . .
C28 C 1.0278(4) 0.5424(5) 1.3040(3) 0.0587(15) Uani 1 1 d . . .
F19 F 1.1155(3) 0.5898(4) 1.3406(2) 0.0883(14) Uani 1 1 d . . .
F20 F 1.0166(3) 0.4493(3) 1.3055(2) 0.0849(13) Uani 1 1 d . . .
I2 I 0.91086(3) 0.59435(3) 1.34412(2) 0.05793(10) Uani 1 1 d . . .
I7 I 1.26730(3) 0.31099(3) 0.578943(19) 0.05487(10) Uani 1 1 d . . .
I3 I 1.20918(3) 0.27804(3) 0.41364(2) 0.05714(10) Uani 1 1 d D . .
C30 C 1.2563(4) 0.2352(4) 0.2743(3) 0.0574(14) Uani 1 1 d DU . .
F23 F 1.3391(3) 0.3023(3) 0.2996(2) 0.0901(14) Uani 1 1 d DU A .
F24 F 1.2719(4) 0.1540(3) 0.2886(2) 0.0945(15) Uani 1 1 d DU A .
C29A C 1.1771(8) 0.2687(9) 0.3101(5) 0.072(2) Uani 0.562(2) 1 d PDU A 1
F21A F 1.1801(10) 0.3595(8) 0.3036(6) 0.111(4) Uani 0.562(2) 1 d PDU A 1
F22A F 1.0887(7) 0.2153(10) 0.2863(7) 0.113(5) Uani 0.562(2) 1 d PDU A 1
C31A C 1.2390(8) 0.2266(8) 0.2011(4) 0.0602(15) Uani 0.562(2) 1 d PDU A 1
F25A F 1.2449(9) 0.3153(7) 0.1930(5) 0.092(3) Uani 0.562(2) 1 d PDU A 1
F26A F 1.1471(7) 0.1751(9) 0.1758(6) 0.102(4) Uani 0.562(2) 1 d PDU A 1
C32A C 1.3115(8) 0.1846(8) 0.1640(4) 0.068(2) Uani 0.562(2) 1 d PDU A 1
F27A F 1.4026(9) 0.2092(10) 0.2015(8) 0.089(5) Uani 0.562(2) 1 d PDU A 1
F28A F 1.2790(9) 0.0878(6) 0.1545(5) 0.126(4) Uani 0.562(2) 1 d PDU A 1
C33A C 1.3174(9) 0.2040(8) 0.0971(5) 0.065(2) Uani 0.562(2) 1 d PDU A 1
F29A F 1.3702(8) 0.2968(6) 0.1096(5) 0.127(4) Uani 0.562(2) 1 d PDU A 1
F30A F 1.2275(11) 0.1962(16) 0.0653(11) 0.110(7) Uani 0.562(2) 1 d PDU A 1
C34A C 1.3729(8) 0.1484(8) 0.0534(4) 0.076(2) Uani 0.562(2) 1 d PDU A 1
F31A F 1.4483(8) 0.1269(10) 0.0907(5) 0.130(4) Uani 0.562(2) 1 d PDU A 1
F32A F 1.3097(9) 0.0645(6) 0.0267(5) 0.142(4) Uani 0.562(2) 1 d PDU A 1
C35A C 1.4125(9) 0.1875(9) -0.0010(5) 0.090(3) Uani 0.562(2) 1 d PDU A 1
F33A F 1.4975(9) 0.2543(10) 0.0279(6) 0.172(6) Uani 0.562(2) 1 d PDU A 1
F34A F 1.3470(10) 0.2306(11) -0.0249(5) 0.170(5) Uani 0.562(2) 1 d PDU A 1
C36A C 1.4379(9) 0.1238(9) -0.0573(5) 0.090(3) Uani 0.562(2) 1 d PDU A 1
F35A F 1.4755(12) 0.0601(10) -0.0305(7) 0.169(5) Uani 0.562(2) 1 d PDU A 1
F36A F 1.3531(7) 0.0763(9) -0.0979(5) 0.132(4) Uani 0.562(2) 1 d PDU A 1
C37A C 1.5146(9) 0.1704(10) -0.0949(6) 0.117(3) Uani 0.562(2) 1 d PDU A 1
F37A F 1.6052(9) 0.1844(13) -0.0570(8) 0.195(6) Uani 0.562(2) 1 d PDU A 1
F38A F 1.4977(12) 0.2562(8) -0.0954(7) 0.163(5) Uani 0.562(2) 1 d PDU A 1
C38A C 1.5267(9) 0.1111(9) -0.1597(6) 0.118(4) Uani 0.562(2) 1 d PDU A 1
F39A F 1.5713(5) 0.0329(5) -0.1719(3) 0.064(2) Uani 0.562(2) 1 d PDU A 1
F40A F 1.6093(9) 0.1795(10) -0.1630(8) 0.185(7) Uani 0.562(2) 1 d PDU A 1
I4A I 1.40835(11) 0.13617(17) -0.23037(6) 0.1294(8) Uani 0.562(2) 1 d PDU A 1
C29B C 1.1669(9) 0.2445(11) 0.3079(6) 0.072(2) Uani 0.438(2) 1 d PDU A 2
F21B F 1.1290(10) 0.3122(12) 0.2874(7) 0.087(4) Uani 0.438(2) 1 d PDU A 2
F22B F 1.0955(9) 0.1637(9) 0.2879(7) 0.080(4) Uani 0.438(2) 1 d PDU A 2
C31B C 1.2409(10) 0.2217(10) 0.2008(5) 0.0602(15) Uani 0.438(2) 1 d PDU A 2
F25B F 1.1924(9) 0.2831(12) 0.1817(8) 0.089(4) Uani 0.438(2) 1 d PDU A 2
F26B F 1.1804(9) 0.1345(8) 0.1774(7) 0.086(4) Uani 0.438(2) 1 d PDU A 2
C32B C 1.3336(10) 0.2264(9) 0.1683(6) 0.068(2) Uani 0.438(2) 1 d PDU A 2
F27B F 1.3836(7) 0.3158(6) 0.1772(5) 0.087(3) Uani 0.438(2) 1 d PDU A 2
F28B F 1.3873(16) 0.1728(15) 0.1962(11) 0.097(6) Uani 0.438(2) 1 d PDU A 2
C33B C 1.3156(11) 0.1802(9) 0.0963(6) 0.065(2) Uani 0.438(2) 1 d PDU A 2
F29B F 1.2431(15) 0.2166(18) 0.0713(11) 0.086(5) Uani 0.438(2) 1 d PDU A 2
F30B F 1.2877(9) 0.0852(6) 0.0898(4) 0.092(3) Uani 0.438(2) 1 d PDU A 2
C34B C 1.4024(9) 0.2049(9) 0.0588(6) 0.076(2) Uani 0.438(2) 1 d PDU A 2
F31B F 1.4152(7) 0.2943(5) 0.0525(5) 0.069(2) Uani 0.438(2) 1 d PDU A 2
F32B F 1.4854(7) 0.2038(9) 0.0963(5) 0.079(3) Uani 0.438(2) 1 d PDU A 2
C35B C 1.3960(10) 0.1378(10) -0.0063(6) 0.090(3) Uani 0.438(2) 1 d PDU A 2
F33B F 1.3034(7) 0.1253(9) -0.0389(4) 0.095(3) Uani 0.438(2) 1 d PDU A 2
F34B F 1.4184(12) 0.0594(7) 0.0079(6) 0.110(4) Uani 0.438(2) 1 d PDU A 2
C36B C 1.4690(10) 0.1748(10) -0.0490(6) 0.090(3) Uani 0.438(2) 1 d PDU A 2
F35B F 1.4345(10) 0.2415(8) -0.0738(6) 0.100(4) Uani 0.438(2) 1 d PDU A 2
F36B F 1.5571(7) 0.2181(9) -0.0117(5) 0.094(3) Uani 0.438(2) 1 d PDU A 2
C37B C 1.4864(11) 0.1043(11) -0.1067(7) 0.117(3) Uani 0.438(2) 1 d PDU A 2
F37B F 1.4027(13) 0.0383(11) -0.1284(6) 0.175(8) Uani 0.438(2) 1 d PDU A 2
F38B F 1.5546(14) 0.0619(11) -0.0782(7) 0.141(5) Uani 0.438(2) 1 d PDU A 2
C38B C 1.5046(14) 0.1548(12) -0.1656(7) 0.118(4) Uani 0.438(2) 1 d PDU A 2
F39B F 1.4596(8) 0.2127(9) -0.2043(6) 0.086(3) Uani 0.438(2) 1 d PDU A 2
F40B F 1.5950(14) 0.2041(16) -0.1321(9) 0.176(7) Uani 0.438(2) 1 d PDU A 2
I4B I 1.5486(4) 0.0354(2) -0.2201(2) 0.254(2) Uani 0.438(2) 1 d PD A 2
I5 I 1.17038(4) 0.15825(4) 0.67960(3) 0.08213(15) Uani 1 1 d D . .
C39 C 1.0963(6) 0.0797(6) 0.7444(5) 0.100(3) Uani 1 1 d DU B .
F41 F 1.0125(5) 0.0180(4) 0.7069(3) 0.142(3) Uani 1 1 d DU . .
F42 F 1.1510(6) 0.0272(5) 0.7666(4) 0.160(3) Uani 1 1 d DU . .
C40 C 1.0689(5) 0.1445(5) 0.8002(4) 0.079(2) Uani 1 1 d DU . .
F43 F 1.0052(5) 0.1860(5) 0.7714(3) 0.139(2) Uani 1 1 d DU B .
F44 F 1.1479(5) 0.2118(5) 0.8257(3) 0.158(3) Uani 1 1 d DU B .
C42 C 0.9751(5) 0.1598(5) 0.8966(3) 0.086(2) Uani 1 1 d DU . .
F47 F 0.8870(5) 0.1567(7) 0.8621(3) 0.184(4) Uani 1 1 d DU B .
F48 F 1.0278(7) 0.2467(4) 0.9084(4) 0.190(4) Uani 1 1 d DU B .
C41A C 1.0288(7) 0.1024(6) 0.8537(5) 0.079(2) Uani 0.660(5) 1 d PDU B 1
F45A F 0.9755(10) 0.0158(6) 0.8327(7) 0.134(5) Uani 0.660(5) 1 d PDU B 1
F46A F 1.1094(7) 0.0927(10) 0.8932(6) 0.126(4) Uani 0.660(5) 1 d PDU B 1
C43A C 0.9530(7) 0.1265(7) 0.9584(5) 0.080(2) Uani 0.660(5) 1 d PDU B 1
F49A F 0.9048(8) 0.0347(5) 0.9386(4) 0.102(3) Uani 0.660(5) 1 d PDU B 1
F50A F 1.0366(7) 0.1312(9) 0.9948(5) 0.112(3) Uani 0.660(5) 1 d PDU B 1
C44A C 0.8902(7) 0.1814(7) 0.9965(5) 0.083(2) Uani 0.660(5) 1 d PDU B 1
F51A F 0.7979(6) 0.1592(10) 0.9643(4) 0.116(3) Uani 0.660(5) 1 d PDU B 1
F52A F 0.9267(9) 0.2729(5) 0.9973(5) 0.115(3) Uani 0.660(5) 1 d PDU B 1
C45A C 0.8851(7) 0.1662(7) 1.0652(4) 0.078(2) Uani 0.660(5) 1 d PDU B 1
F53A F 0.8682(10) 0.0731(5) 1.0634(5) 0.126(4) Uani 0.660(5) 1 d PDU B 1
F54A F 0.9739(5) 0.2047(9) 1.1021(4) 0.115(3) Uani 0.660(5) 1 d PDU B 1
C46A C 0.8064(7) 0.2028(7) 1.0979(5) 0.083(3) Uani 0.660(5) 1 d PDU B 1
F55A F 0.7181(7) 0.1475(10) 1.0714(6) 0.144(5) Uani 0.660(5) 1 d PDU B 1
F56A F 0.8081(10) 0.2878(7) 1.0852(5) 0.134(4) Uani 0.660(5) 1 d PDU B 1
C47A C 0.8175(8) 0.2134(7) 1.1712(5) 0.078(2) Uani 0.660(5) 1 d PDU B 1
F57A F 0.8394(10) 0.1355(7) 1.1862(6) 0.143(4) Uani 0.660(5) 1 d PDU B 1
F58A F 0.8949(8) 0.2858(8) 1.2000(5) 0.121(4) Uani 0.660(5) 1 d PDU B 1
C48A C 0.7305(9) 0.2295(9) 1.2016(5) 0.100(3) Uani 0.660(5) 1 d PDU B 1
F59A F 0.6522(9) 0.1575(10) 1.1813(6) 0.170(6) Uani 0.660(5) 1 d PDU B 1
F60A F 0.7030(11) 0.3035(10) 1.1816(5) 0.165(5) Uani 0.660(5) 1 d PDU B 1
I6A I 0.7609(3) 0.2654(3) 1.30478(13) 0.1001(5) Uani 0.660(5) 1 d PDU B 1
C41B C 1.0140(11) 0.0973(10) 0.8476(7) 0.079(2) Uani 0.340(5) 1 d PDU B 2
F45B F 0.9307(14) 0.0380(13) 0.8115(9) 0.108(7) Uani 0.340(5) 1 d PDU B 2
F46B F 1.0662(14) 0.0448(11) 0.8739(9) 0.085(5) Uani 0.340(5) 1 d PDU B 2
C43B C 0.9597(12) 0.1454(11) 0.9649(6) 0.080(2) Uani 0.340(5) 1 d PDU B 2
F49B F 0.9631(15) 0.0573(12) 0.9690(11) 0.102(5) Uani 0.340(5) 1 d PDU B 2
F50B F 1.0411(12) 0.2023(17) 1.0049(9) 0.132(7) Uani 0.340(5) 1 d PDU B 2
C44B C 0.8737(11) 0.1670(11) 0.9989(8) 0.083(2) Uani 0.340(5) 1 d PDU B 2
F51B F 0.7934(12) 0.0940(13) 0.9810(11) 0.132(7) Uani 0.340(5) 1 d PDU B 2
F52B F 0.8476(17) 0.2392(12) 0.9780(9) 0.118(6) Uani 0.340(5) 1 d PDU B 2
C45B C 0.8882(12) 0.1864(11) 1.0735(8) 0.078(2) Uani 0.340(5) 1 d PDU B 2
F53B F 0.9362(15) 0.1228(16) 1.0914(10) 0.110(5) Uani 0.340(5) 1 d PDU B 2
F54B F 0.9430(16) 0.2759(13) 1.0962(9) 0.143(8) Uani 0.340(5) 1 d PDU B 2
C46B C 0.7985(12) 0.1802(11) 1.1089(8) 0.083(3) Uani 0.340(5) 1 d PDU B 2
F55B F 0.7562(13) 0.0879(8) 1.1007(10) 0.107(5) Uani 0.340(5) 1 d PDU B 2
F56B F 0.7362(14) 0.2174(16) 1.0746(9) 0.111(6) Uani 0.340(5) 1 d PDU B 2
C47B C 0.8115(12) 0.2263(12) 1.1808(8) 0.078(2) Uani 0.340(5) 1 d PDU B 2
F57B F 0.8970(11) 0.2177(19) 1.2117(9) 0.121(6) Uani 0.340(5) 1 d PDU B 2
F58B F 0.8269(18) 0.3200(9) 1.1831(9) 0.118(6) Uani 0.340(5) 1 d PDU B 2
C48B C 0.7330(13) 0.2012(11) 1.2214(8) 0.100(3) Uani 0.340(5) 1 d PDU B 2
F59B F 0.7165(15) 0.1088(8) 1.2217(8) 0.122(6) Uani 0.340(5) 1 d PDU B 2
F60B F 0.6518(13) 0.2150(18) 1.1873(8) 0.124(7) Uani 0.340(5) 1 d PDU B 2
I6B I 0.7538(6) 0.2751(6) 1.3224(2) 0.1001(5) Uani 0.340(5) 1 d PDU B 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
K1 O1 2.776(4) . ?
K1 O3 2.796(4) . ?
K1 O5 2.801(4) . ?
K1 O6 2.842(4) . ?
K1 O2 2.866(4) . ?
K1 O4 2.882(5) . ?
K1 N1 2.974(5) . ?
K1 N2 2.988(5) . ?
N1 C1 1.461(7) . ?
N1 C13 1.468(8) . ?
N1 C12 1.491(9) . ?
C1 C2 1.493(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.420(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 C3 1.413(7) . ?
C3 C4 1.499(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.417(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 C5 1.431(8) . ?
C5 C6 1.499(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.478(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C7 1.468(9) . ?
N2 C18 1.475(8) . ?
C7 C8 1.505(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.413(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O3 C9 1.395(8) . ?
C9 C10 1.505(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.434(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O4 C11 1.387(8) . ?
C11 C12 1.494(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O5 1.444(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O5 C15 1.416(7) . ?
C15 C16 1.466(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O6 1.391(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O6 C17 1.427(8) . ?
C17 C18 1.471(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
I1 C19 2.161(7) . ?
C19 F2 1.312(9) . ?
C19 F1 1.316(9) . ?
C19 C20 1.539(9) . ?
C20 F3 1.321(7) . ?
C20 F4 1.329(8) . ?
C20 C21 1.548(9) . ?
C21 F5 1.315(7) . ?
C21 F6 1.319(7) . ?
C21 C22 1.581(9) . ?
C22 F7 1.317(7) . ?
C22 F8 1.327(7) . ?
C22 C23 1.533(9) . ?
C23 F9 1.320(7) . ?
C23 F10 1.338(7) . ?
C23 C24 1.546(8) . ?
C24 F12 1.310(7) . ?
C24 F11 1.346(7) . ?
C24 C25 1.563(8) . ?
C25 F13 1.325(7) . ?
C25 F14 1.344(7) . ?
C25 C26 1.533(9) . ?
C26 F16 1.321(7) . ?
C26 F15 1.354(7) . ?
C26 C27 1.555(8) . ?
C27 F17 1.317(7) . ?
C27 F18 1.350(7) . ?
C27 C28 1.526(9) . ?
C28 F19 1.344(8) . ?
C28 F20 1.353(7) . ?
C28 I2 2.153(6) . ?
I3 C29A 2.169(10) . ?
I3 C29B 2.194(12) . ?
C30 F23 1.333(7) . ?
C30 F24 1.339(7) . ?
C30 C31B 1.523(11) . ?
C30 C31A 1.524(10) . ?
C30 C29B 1.533(11) . ?
C30 C29A 1.535(10) . ?
C29A F22A 1.301(11) . ?
C29A F21A 1.361(12) . ?
C31A F25A 1.335(11) . ?
C31A F26A 1.337(11) . ?
C31A C32A 1.525(11) . ?
C32A F27A 1.356(11) . ?
C32A F28A 1.371(11) . ?
C32A C33A 1.509(11) . ?
C33A F30A 1.324(11) . ?
C33A F29A 1.370(11) . ?
C33A C34A 1.524(11) . ?
C34A F32A 1.339(11) . ?
C34A F31A 1.367(11) . ?
C34A C35A 1.493(11) . ?
C35A F34A 1.323(12) . ?
C35A F33A 1.365(12) . ?
C35A C36A 1.514(11) . ?
C36A F35A 1.345(12) . ?
C36A F36A 1.351(12) . ?
C36A C37A 1.533(12) . ?
C37A F38A 1.335(12) . ?
C37A F37A 1.370(12) . ?
C37A C38A 1.545(12) . ?
C38A F40A 1.378(13) . ?
C38A F39A 1.423(11) . ?
C38A I4A 2.234(13) . ?
C29B F21B 1.337(13) . ?
C29B F22B 1.343(13) . ?
C31B F25B 1.330(12) . ?
C31B F26B 1.350(12) . ?
C31B C32B 1.536(12) . ?
C32B F27B 1.321(12) . ?
C32B F28B 1.360(13) . ?
C32B C33B 1.532(12) . ?
C33B F29B 1.343(13) . ?
C33B F30B 1.346(12) . ?
C33B C34B 1.545(13) . ?
C34B F31B 1.322(12) . ?
C34B F32B 1.330(12) . ?
C34B C35B 1.536(13) . ?
C35B F34B 1.333(12) . ?
C35B F33B 1.350(12) . ?
C35B C36B 1.525(13) . ?
C36B F36B 1.342(12) . ?
C36B F35B 1.342(12) . ?
C36B C37B 1.540(13) . ?
C37B F37B 1.323(13) . ?
C37B F38B 1.384(13) . ?
C37B C38B 1.585(13) . ?
C38B F40B 1.356(14) . ?
C38B F39B 1.468(12) . ?
C38B I4B 2.177(14) . ?
I5 C39 2.170(8) . ?
C39 F42 1.303(9) . ?
C39 F41 1.377(9) . ?
C39 C40 1.528(12) . ?
C40 F44 1.301(8) . ?
C40 F43 1.331(7) . ?
C40 C41A 1.500(10) . ?
C40 C41B 1.515(12) . ?
C42 F48 1.297(8) . ?
C42 F47 1.342(8) . ?
C42 C41B 1.498(12) . ?
C42 C41A 1.510(10) . ?
C42 C43A 1.526(10) . ?
C42 C43B 1.541(13) . ?
C41A F45A 1.301(10) . ?
C41A F46A 1.371(11) . ?
C43A F50A 1.303(10) . ?
C43A F49A 1.342(10) . ?
C43A C44A 1.526(12) . ?
C44A F51A 1.329(10) . ?
C44A F52A 1.331(10) . ?
C44A C45A 1.526(12) . ?
C45A F53A 1.333(10) . ?
C45A F54A 1.335(10) . ?
C45A C46A 1.514(12) . ?
C46A F55A 1.320(10) . ?
C46A F56A 1.323(11) . ?
C46A C47A 1.527(13) . ?
C47A F57A 1.331(11) . ?
C47A F58A 1.340(10) . ?
C47A C48A 1.489(14) . ?
C48A F59A 1.317(11) . ?
C48A F60A 1.350(12) . ?
C48A I6A 2.133(11) . ?
C41B F46B 1.319(13) . ?
C41B F45B 1.349(14) . ?
C43B F49B 1.325(13) . ?
C43B F50B 1.351(14) . ?
C43B C44B 1.537(17) . ?
C44B F52B 1.325(13) . ?
C44B F51B 1.340(14) . ?
C44B C45B 1.544(17) . ?
C45B F53B 1.343(13) . ?
C45B F54B 1.346(14) . ?
C45B C46B 1.533(18) . ?
C46B F55B 1.332(13) . ?
C46B F56B 1.334(13) . ?
C46B C47B 1.534(17) . ?
C47B F57B 1.334(13) . ?
C47B F58B 1.342(14) . ?
C47B C48B 1.501(18) . ?
C48B F59B 1.331(14) . ?
C48B F60B 1.344(14) . ?
C48B I6B 2.188(15) . ?

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 K1 O3 122.64(14) . . ?
O1 K1 O5 96.40(13) . . ?
O3 K1 O5 136.22(14) . . ?
O1 K1 O6 134.96(14) . . ?
O3 K1 O6 97.48(14) . . ?
O5 K1 O6 59.03(13) . . ?
O1 K1 O2 60.05(12) . . ?
O3 K1 O2 101.46(14) . . ?
O5 K1 O2 115.98(16) . . ?
O6 K1 O2 95.17(13) . . ?
O1 K1 O4 102.01(13) . . ?
O3 K1 O4 60.10(14) . . ?
O5 K1 O4 95.62(14) . . ?
O6 K1 O4 116.46(14) . . ?
O2 K1 O4 144.14(14) . . ?
O1 K1 N1 60.61(13) . . ?
O3 K1 N1 119.66(16) . . ?
O5 K1 N1 60.57(14) . . ?
O6 K1 N1 118.78(14) . . ?
O2 K1 N1 119.44(14) . . ?
O4 K1 N1 60.84(15) . . ?
O1 K1 N2 119.15(14) . . ?
O3 K1 N2 60.61(16) . . ?
O5 K1 N2 119.36(16) . . ?
O6 K1 N2 61.22(15) . . ?
O2 K1 N2 60.29(13) . . ?
O4 K1 N2 119.46(15) . . ?
N1 K1 N2 179.69(17) . . ?
C1 N1 C13 109.1(6) . . ?
C1 N1 C12 110.6(6) . . ?
C13 N1 C12 111.4(6) . . ?
C1 N1 K1 108.1(4) . . ?
C13 N1 K1 108.6(4) . . ?
C12 N1 K1 108.9(4) . . ?
N1 C1 C2 115.6(6) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
O1 C2 C1 109.2(5) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 O1 C2 111.2(5) . . ?
C3 O1 K1 117.7(3) . . ?
C2 O1 K1 121.2(3) . . ?
O1 C3 C4 110.6(5) . . ?
O1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 C3 109.5(6) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C4 O2 C5 109.2(5) . . ?
C4 O2 K1 113.0(3) . . ?
C5 O2 K1 114.9(4) . . ?
O2 C5 C6 110.3(6) . . ?
O2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 C5 111.9(7) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 N2 C18 110.9(6) . . ?
C7 N2 C6 109.9(7) . . ?
C18 N2 C6 109.2(6) . . ?
C7 N2 K1 107.7(4) . . ?
C18 N2 K1 108.1(4) . . ?
C6 N2 K1 111.1(4) . . ?
N2 C7 C8 114.8(7) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O3 C8 C7 108.8(6) . . ?
O3 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 O3 C8 110.7(5) . . ?
C9 O3 K1 117.4(4) . . ?
C8 O3 K1 120.3(5) . . ?
O3 C9 C10 110.4(6) . . ?
O3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O4 C10 C9 109.6(6) . . ?
O4 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 O4 C10 110.0(6) . . ?
C11 O4 K1 116.2(4) . . ?
C10 O4 K1 111.8(4) . . ?
O4 C11 C12 110.2(6) . . ?
O4 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C11 115.6(6) . . ?
N1 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
N1 C13 C14 113.8(6) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O5 C14 C13 107.5(6) . . ?
O5 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
O5 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C15 O5 C14 113.2(5) . . ?
C15 O5 K1 117.6(4) . . ?
C14 O5 K1 119.3(4) . . ?
O5 C15 C16 109.6(6) . . ?
O5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 C15 110.0(6) . . ?
O6 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O6 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 O6 C17 112.4(6) . . ?
C16 O6 K1 113.3(4) . . ?
C17 O6 K1 116.2(4) . . ?
O6 C17 C18 112.0(7) . . ?
O6 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
O6 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 N2 114.3(6) . . ?
C17 C18 H18A 108.7 . . ?
N2 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
N2 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
F2 C19 F1 109.5(7) . . ?
F2 C19 C20 109.2(6) . . ?
F1 C19 C20 107.9(6) . . ?
F2 C19 I1 110.0(5) . . ?
F1 C19 I1 109.7(5) . . ?
C20 C19 I1 110.5(5) . . ?
F3 C20 F4 108.5(6) . . ?
F3 C20 C19 109.5(6) . . ?
F4 C20 C19 108.2(6) . . ?
F3 C20 C21 108.0(5) . . ?
F4 C20 C21 107.4(5) . . ?
C19 C20 C21 115.1(5) . . ?
F5 C21 F6 108.0(6) . . ?
F5 C21 C20 108.1(5) . . ?
F6 C21 C20 109.9(5) . . ?
F5 C21 C22 107.7(5) . . ?
F6 C21 C22 108.0(5) . . ?
C20 C21 C22 114.8(5) . . ?
F7 C22 F8 108.2(6) . . ?
F7 C22 C23 109.0(5) . . ?
F8 C22 C23 108.9(5) . . ?
F7 C22 C21 107.6(5) . . ?
F8 C22 C21 108.4(5) . . ?
C23 C22 C21 114.6(5) . . ?
F9 C23 F10 108.5(5) . . ?
F9 C23 C22 109.1(5) . . ?
F10 C23 C22 108.4(5) . . ?
F9 C23 C24 108.8(5) . . ?
F10 C23 C24 108.0(5) . . ?
C22 C23 C24 114.0(5) . . ?
F12 C24 F11 109.7(5) . . ?
F12 C24 C23 109.6(5) . . ?
F11 C24 C23 106.6(5) . . ?
F12 C24 C25 109.5(5) . . ?
F11 C24 C25 107.1(5) . . ?
C23 C24 C25 114.1(5) . . ?
F13 C25 F14 108.7(5) . . ?
F13 C25 C26 109.5(5) . . ?
F14 C25 C26 108.1(5) . . ?
F13 C25 C24 109.2(5) . . ?
F14 C25 C24 106.9(5) . . ?
C26 C25 C24 114.2(5) . . ?
F16 C26 F15 107.9(4) . . ?
F16 C26 C25 110.6(5) . . ?
F15 C26 C25 107.3(5) . . ?
F16 C26 C27 107.8(5) . . ?
F15 C26 C27 108.0(5) . . ?
C25 C26 C27 115.0(5) . . ?
F17 C27 F18 108.2(5) . . ?
F17 C27 C28 108.5(5) . . ?
F18 C27 C28 107.3(5) . . ?
F17 C27 C26 107.8(5) . . ?
F18 C27 C26 107.6(5) . . ?
C28 C27 C26 117.1(5) . . ?
F19 C28 F20 107.5(5) . . ?
F19 C28 C27 109.0(5) . . ?
F20 C28 C27 108.2(5) . . ?
F19 C28 I2 108.9(4) . . ?
F20 C28 I2 110.0(4) . . ?
C27 C28 I2 113.1(4) . . ?
C29A I3 C29B 9.1(6) . . ?
F23 C30 F24 106.7(5) . . ?
F23 C30 C31B 109.2(7) . . ?
F24 C30 C31B 107.1(7) . . ?
F23 C30 C31A 108.4(6) . . ?
F24 C30 C31A 110.0(6) . . ?
C31B C30 C31A 3.0(8) . . ?
F23 C30 C29B 114.6(7) . . ?
F24 C30 C29B 100.5(7) . . ?
C31B C30 C29B 117.6(8) . . ?
C31A C30 C29B 115.9(7) . . ?
F23 C30 C29A 103.8(6) . . ?
F24 C30 C29A 111.5(6) . . ?
C31B C30 C29A 118.1(7) . . ?
C31A C30 C29A 115.9(6) . . ?
C29B C30 C29A 13.0(9) . . ?
F22A C29A F21A 109.5(10) . . ?
F22A C29A C30 111.6(10) . . ?
F21A C29A C30 107.6(9) . . ?
F22A C29A I3 110.5(9) . . ?
F21A C29A I3 104.7(8) . . ?
C30 C29A I3 112.6(6) . . ?
F25A C31A F26A 108.0(10) . . ?
F25A C31A C30 104.7(8) . . ?
F26A C31A C30 109.9(9) . . ?
F25A C31A C32A 109.2(9) . . ?
F26A C31A C32A 108.1(9) . . ?
C30 C31A C32A 116.6(8) . . ?
F27A C32A F28A 107.1(9) . . ?
F27A C32A C33A 111.4(11) . . ?
F28A C32A C33A 104.7(8) . . ?
F27A C32A C31A 109.4(10) . . ?
F28A C32A C31A 106.5(9) . . ?
C33A C32A C31A 117.1(9) . . ?
F30A C33A F29A 109.6(12) . . ?
F30A C33A C32A 110.6(13) . . ?
F29A C33A C32A 102.8(9) . . ?
F30A C33A C34A 108.6(14) . . ?
F29A C33A C34A 105.9(9) . . ?
C32A C33A C34A 118.8(9) . . ?
F32A C34A F31A 104.9(10) . . ?
F32A C34A C35A 106.5(9) . . ?
F31A C34A C35A 108.9(9) . . ?
F32A C34A C33A 106.4(9) . . ?
F31A C34A C33A 109.1(9) . . ?
C35A C34A C33A 120.0(9) . . ?
F34A C35A F33A 108.8(11) . . ?
F34A C35A C34A 106.8(9) . . ?
F33A C35A C34A 104.6(10) . . ?
F34A C35A C36A 107.6(10) . . ?
F33A C35A C36A 107.4(10) . . ?
C34A C35A C36A 121.2(10) . . ?
F35A C36A F36A 107.7(11) . . ?
F35A C36A C35A 104.5(10) . . ?
F36A C36A C35A 108.9(10) . . ?
F35A C36A C37A 107.6(12) . . ?
F36A C36A C37A 110.3(9) . . ?
C35A C36A C37A 117.3(10) . . ?
F38A C37A F37A 106.9(12) . . ?
F38A C37A C36A 104.8(10) . . ?
F37A C37A C36A 105.7(12) . . ?
F38A C37A C38A 117.6(12) . . ?
F37A C37A C38A 103.0(12) . . ?
C36A C37A C38A 117.7(10) . . ?
F40A C38A F39A 95.9(9) . . ?
F40A C38A C37A 90.6(10) . . ?
F39A C38A C37A 130.2(11) . . ?
F40A C38A I4A 103.1(10) . . ?
F39A C38A I4A 123.4(8) . . ?
C37A C38A I4A 102.7(8) . . ?
F21B C29B F22B 105.9(12) . . ?
F21B C29B C30 108.0(10) . . ?
F22B C29B C30 109.0(11) . . ?
F21B C29B I3 111.1(10) . . ?
F22B C29B I3 111.3(10) . . ?
C30 C29B I3 111.4(7) . . ?
F25B C31B F26B 106.3(13) . . ?
F25B C31B C30 110.6(11) . . ?
F26B C31B C30 106.4(10) . . ?
F25B C31B C32B 108.6(11) . . ?
F26B C31B C32B 107.1(10) . . ?
C30 C31B C32B 117.2(9) . . ?
F27B C32B F28B 112.1(14) . . ?
F27B C32B C33B 109.5(10) . . ?
F28B C32B C33B 103.2(13) . . ?
F27B C32B C31B 109.5(10) . . ?
F28B C32B C31B 106.2(14) . . ?
C33B C32B C31B 116.2(10) . . ?
F29B C33B F30B 112.8(16) . . ?
F29B C33B C32B 102.9(14) . . ?
F30B C33B C32B 108.7(10) . . ?
F29B C33B C34B 106.3(14) . . ?
F30B C33B C34B 109.2(10) . . ?
C32B C33B C34B 116.9(11) . . ?
F31B C34B F32B 104.2(11) . . ?
F31B C34B C35B 111.5(10) . . ?
F32B C34B C35B 107.4(10) . . ?
F31B C34B C33B 109.3(10) . . ?
F32B C34B C33B 107.6(11) . . ?
C35B C34B C33B 116.1(11) . . ?
F34B C35B F33B 115.2(14) . . ?
F34B C35B C36B 106.7(11) . . ?
F33B C35B C36B 107.5(10) . . ?
F34B C35B C34B 106.0(10) . . ?
F33B C35B C34B 106.5(10) . . ?
C36B C35B C34B 115.1(11) . . ?
F36B C36B F35B 107.1(13) . . ?
F36B C36B C35B 108.9(11) . . ?
F35B C36B C35B 106.5(11) . . ?
F36B C36B C37B 108.5(11) . . ?
F35B C36B C37B 106.6(11) . . ?
C35B C36B C37B 118.7(12) . . ?
F37B C37B F38B 107.6(16) . . ?
F37B C37B C36B 108.0(12) . . ?
F38B C37B C36B 103.0(11) . . ?
F37B C37B C38B 104.3(13) . . ?
F38B C37B C38B 122.8(13) . . ?
C36B C37B C38B 110.4(12) . . ?
F40B C38B F39B 111.0(17) . . ?
F40B C38B C37B 89.1(13) . . ?
F39B C38B C37B 140.2(13) . . ?
F40B C38B I4B 98.8(12) . . ?
F39B C38B I4B 115.7(9) . . ?
C37B C38B I4B 93.3(8) . . ?
F42 C39 F41 106.4(7) . . ?
F42 C39 C40 110.5(7) . . ?
F41 C39 C40 110.8(7) . . ?
F42 C39 I5 110.4(6) . . ?
F41 C39 I5 106.0(6) . . ?
C40 C39 I5 112.5(5) . . ?
F44 C40 F43 106.0(7) . . ?
F44 C40 C41A 108.0(7) . . ?
F43 C40 C41A 111.4(7) . . ?
F44 C40 C41B 115.7(8) . . ?
F43 C40 C41B 105.0(8) . . ?
C41A C40 C41B 8.4(9) . . ?
F44 C40 C39 107.3(7) . . ?
F43 C40 C39 104.4(6) . . ?
C41A C40 C39 119.0(6) . . ?
C41B C40 C39 117.3(7) . . ?
F48 C42 F47 107.9(7) . . ?
F48 C42 C41B 110.9(8) . . ?
F47 C42 C41B 99.6(8) . . ?
F48 C42 C41A 105.7(7) . . ?
F47 C42 C41A 107.7(7) . . ?
C41B C42 C41A 8.4(9) . . ?
F48 C42 C43A 112.1(7) . . ?
F47 C42 C43A 106.4(7) . . ?
C41B C42 C43A 118.6(8) . . ?
C41A C42 C43A 116.6(7) . . ?
F48 C42 C43B 102.0(8) . . ?
F47 C42 C43B 108.9(8) . . ?
C41B C42 C43B 126.8(9) . . ?
C41A C42 C43B 123.6(8) . . ?
C43A C42 C43B 10.4(8) . . ?
F45A C41A F46A 104.0(9) . . ?
F45A C41A C40 111.8(9) . . ?
F46A C41A C40 106.1(8) . . ?
F45A C41A C42 110.4(8) . . ?
F46A C41A C42 106.1(9) . . ?
C40 C41A C42 117.2(7) . . ?
F50A C43A F49A 108.2(9) . . ?
F50A C43A C44A 110.1(9) . . ?
F49A C43A C44A 110.2(8) . . ?
F50A C43A C42 109.0(9) . . ?
F49A C43A C42 104.9(8) . . ?
C44A C43A C42 114.2(7) . . ?
F51A C44A F52A 106.2(9) . . ?
F51A C44A C43A 109.4(9) . . ?
F52A C44A C43A 106.6(8) . . ?
F51A C44A C45A 107.9(8) . . ?
F52A C44A C45A 110.3(8) . . ?
C43A C44A C45A 116.1(8) . . ?
F53A C45A F54A 105.8(9) . . ?
F53A C45A C46A 107.8(9) . . ?
F54A C45A C46A 109.2(8) . . ?
F53A C45A C44A 108.0(8) . . ?
F54A C45A C44A 109.3(9) . . ?
C46A C45A C44A 116.2(8) . . ?
F55A C46A F56A 107.2(10) . . ?
F55A C46A C45A 109.2(10) . . ?
F56A C46A C45A 107.1(8) . . ?
F55A C46A C47A 108.7(9) . . ?
F56A C46A C47A 107.3(9) . . ?
C45A C46A C47A 116.9(8) . . ?
F57A C47A F58A 106.4(10) . . ?
F57A C47A C48A 108.0(9) . . ?
F58A C47A C48A 107.0(10) . . ?
F57A C47A C46A 108.2(9) . . ?
F58A C47A C46A 109.9(9) . . ?
C48A C47A C46A 116.9(8) . . ?
F59A C48A F60A 104.9(11) . . ?
F59A C48A C47A 112.1(11) . . ?
F60A C48A C47A 107.8(11) . . ?
F59A C48A I6A 110.7(9) . . ?
F60A C48A I6A 106.9(8) . . ?
C47A C48A I6A 113.9(7) . . ?
F46B C41B F45B 107.3(15) . . ?
F46B C41B C42 112.8(12) . . ?
F45B C41B C42 103.3(14) . . ?
F46B C41B C40 110.3(12) . . ?
F45B C41B C40 105.3(12) . . ?
C42 C41B C40 116.9(9) . . ?
F49B C43B F50B 105.9(17) . . ?
F49B C43B C44B 106.4(12) . . ?
F50B C43B C44B 103.3(14) . . ?
F49B C43B C42 108.9(13) . . ?
F50B C43B C42 105.1(13) . . ?
C44B C43B C42 125.6(12) . . ?
F52B C44B F51B 105.8(17) . . ?
F52B C44B C43B 107.5(15) . . ?
F51B C44B C43B 110.8(14) . . ?
F52B C44B C45B 109.8(14) . . ?
F51B C44B C45B 103.4(14) . . ?
C43B C44B C45B 118.8(12) . . ?
F53B C45B F54B 111.4(18) . . ?
F53B C45B C46B 106.4(14) . . ?
F54B C45B C46B 104.3(14) . . ?
F53B C45B C44B 106.1(14) . . ?
F54B C45B C44B 108.0(13) . . ?
C46B C45B C44B 120.7(13) . . ?
F55B C46B F56B 106.8(16) . . ?
F55B C46B C45B 106.0(13) . . ?
F56B C46B C45B 104.4(15) . . ?
F55B C46B C47B 108.8(14) . . ?
F56B C46B C47B 109.3(14) . . ?
C45B C46B C47B 120.7(13) . . ?
F57B C47B F58B 103.4(17) . . ?
F57B C47B C48B 107.7(14) . . ?
F58B C47B C48B 106.9(14) . . ?
F57B C47B C46B 109.5(14) . . ?
F58B C47B C46B 105.4(13) . . ?
C48B C47B C46B 122.3(13) . . ?
F59B C48B F60B 107.3(18) . . ?
F59B C48B C47B 109.1(14) . . ?
F60B C48B C47B 102.7(15) . . ?
F59B C48B I6B 106.5(11) . . ?
F60B C48B I6B 110.5(11) . . ?
C47B C48B I6B 120.1(11) . . ?

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
O1 K1 N1 C1 17.4(4) . . . . ?
O3 K1 N1 C1 -95.6(5) . . . . ?
O5 K1 N1 C1 135.1(5) . . . . ?
O6 K1 N1 C1 145.4(4) . . . . ?
O2 K1 N1 C1 30.1(5) . . . . ?
O4 K1 N1 C1 -108.6(5) . . . . ?
N2 K1 N1 C1 57(36) . . . . ?
O1 K1 N1 C13 -100.8(5) . . . . ?
O3 K1 N1 C13 146.1(4) . . . . ?
O5 K1 N1 C13 16.9(4) . . . . ?
O6 K1 N1 C13 27.2(5) . . . . ?
O2 K1 N1 C13 -88.2(5) . . . . ?
O4 K1 N1 C13 133.2(5) . . . . ?
N2 K1 N1 C13 -62(36) . . . . ?
O1 K1 N1 C12 137.6(5) . . . . ?
O3 K1 N1 C12 24.6(5) . . . . ?
O5 K1 N1 C12 -104.7(5) . . . . ?
O6 K1 N1 C12 -94.3(5) . . . . ?
O2 K1 N1 C12 150.3(4) . . . . ?
O4 K1 N1 C12 11.7(4) . . . . ?
N2 K1 N1 C12 177(100) . . . . ?
C13 N1 C1 C2 70.9(8) . . . . ?
C12 N1 C1 C2 -166.2(6) . . . . ?
K1 N1 C1 C2 -47.1(7) . . . . ?
N1 C1 C2 O1 59.4(8) . . . . ?
C1 C2 O1 C3 175.7(6) . . . . ?
C1 C2 O1 K1 -39.6(7) . . . . ?
O3 K1 O1 C3 -97.0(5) . . . . ?
O5 K1 O1 C3 103.8(5) . . . . ?
O6 K1 O1 C3 52.1(5) . . . . ?
O2 K1 O1 C3 -12.6(4) . . . . ?
O4 K1 O1 C3 -159.1(5) . . . . ?
N1 K1 O1 C3 154.7(5) . . . . ?
N2 K1 O1 C3 -25.1(5) . . . . ?
O3 K1 O1 C2 120.4(5) . . . . ?
O5 K1 O1 C2 -38.8(5) . . . . ?
O6 K1 O1 C2 -90.5(5) . . . . ?
O2 K1 O1 C2 -155.1(5) . . . . ?
O4 K1 O1 C2 58.4(5) . . . . ?
N1 K1 O1 C2 12.1(4) . . . . ?
N2 K1 O1 C2 -167.6(4) . . . . ?
C2 O1 C3 C4 -171.1(6) . . . . ?
K1 O1 C3 C4 42.8(7) . . . . ?
O1 C3 C4 O2 -62.0(8) . . . . ?
C3 C4 O2 C5 178.8(6) . . . . ?
C3 C4 O2 K1 49.6(7) . . . . ?
O1 K1 O2 C4 -20.3(4) . . . . ?
O3 K1 O2 C4 100.9(4) . . . . ?
O5 K1 O2 C4 -102.4(4) . . . . ?
O6 K1 O2 C4 -160.4(4) . . . . ?
O4 K1 O2 C4 46.9(5) . . . . ?
N1 K1 O2 C4 -33.0(5) . . . . ?
N2 K1 O2 C4 147.1(5) . . . . ?
O1 K1 O2 C5 -146.5(5) . . . . ?
O3 K1 O2 C5 -25.3(5) . . . . ?
O5 K1 O2 C5 131.4(5) . . . . ?
O6 K1 O2 C5 73.4(5) . . . . ?
O4 K1 O2 C5 -79.3(6) . . . . ?
N1 K1 O2 C5 -159.3(5) . . . . ?
N2 K1 O2 C5 20.9(5) . . . . ?
C4 O2 C5 C6 179.2(7) . . . . ?
K1 O2 C5 C6 -52.7(9) . . . . ?
O2 C5 C6 N2 65.7(11) . . . . ?
C5 C6 N2 C7 75.9(9) . . . . ?
C5 C6 N2 C18 -162.2(7) . . . . ?
C5 C6 N2 K1 -43.1(9) . . . . ?
O1 K1 N2 C7 -95.9(5) . . . . ?
O3 K1 N2 C7 17.3(5) . . . . ?
O5 K1 N2 C7 146.7(5) . . . . ?
O6 K1 N2 C7 136.0(5) . . . . ?
O2 K1 N2 C7 -108.4(5) . . . . ?
O4 K1 N2 C7 30.2(5) . . . . ?
N1 K1 N2 C7 -135(36) . . . . ?
O1 K1 N2 C18 144.2(5) . . . . ?
O3 K1 N2 C18 -102.5(5) . . . . ?
O5 K1 N2 C18 26.8(5) . . . . ?
O6 K1 N2 C18 16.1(5) . . . . ?
O2 K1 N2 C18 131.7(5) . . . . ?
O4 K1 N2 C18 -89.7(5) . . . . ?
N1 K1 N2 C18 105(36) . . . . ?
O1 K1 N2 C6 24.4(6) . . . . ?
O3 K1 N2 C6 137.7(6) . . . . ?
O5 K1 N2 C6 -93.0(6) . . . . ?
O6 K1 N2 C6 -103.7(6) . . . . ?
O2 K1 N2 C6 11.9(5) . . . . ?
O4 K1 N2 C6 150.5(5) . . . . ?
N1 K1 N2 C6 -15(36) . . . . ?
C18 N2 C7 C8 70.0(8) . . . . ?
C6 N2 C7 C8 -169.2(6) . . . . ?
K1 N2 C7 C8 -48.1(8) . . . . ?
N2 C7 C8 O3 62.4(9) . . . . ?
C7 C8 O3 C9 175.2(7) . . . . ?
C7 C8 O3 K1 -42.6(9) . . . . ?
O1 K1 O3 C9 -98.7(5) . . . . ?
O5 K1 O3 C9 50.6(5) . . . . ?
O6 K1 O3 C9 102.8(5) . . . . ?
O2 K1 O3 C9 -160.4(4) . . . . ?
O4 K1 O3 C9 -13.5(4) . . . . ?
N1 K1 O3 C9 -26.6(5) . . . . ?
N2 K1 O3 C9 153.6(5) . . . . ?
O1 K1 O3 C8 121.5(5) . . . . ?
O5 K1 O3 C8 -89.2(5) . . . . ?
O6 K1 O3 C8 -37.0(5) . . . . ?
O2 K1 O3 C8 59.8(5) . . . . ?
O4 K1 O3 C8 -153.3(5) . . . . ?
N1 K1 O3 C8 -166.3(5) . . . . ?
N2 K1 O3 C8 13.8(5) . . . . ?
C8 O3 C9 C10 -172.1(6) . . . . ?
K1 O3 C9 C10 44.5(7) . . . . ?
O3 C9 C10 O4 -64.0(8) . . . . ?
C9 C10 O4 C11 -179.3(6) . . . . ?
C9 C10 O4 K1 50.0(7) . . . . ?
O1 K1 O4 C11 -26.6(5) . . . . ?
O3 K1 O4 C11 -147.5(5) . . . . ?
O5 K1 O4 C11 71.2(5) . . . . ?
O6 K1 O4 C11 129.3(5) . . . . ?
O2 K1 O4 C11 -81.3(5) . . . . ?
N1 K1 O4 C11 19.6(5) . . . . ?
N2 K1 O4 C11 -160.4(5) . . . . ?
O1 K1 O4 C10 100.9(5) . . . . ?
O3 K1 O4 C10 -20.0(4) . . . . ?
O5 K1 O4 C10 -161.3(4) . . . . ?
O6 K1 O4 C10 -103.2(5) . . . . ?
O2 K1 O4 C10 46.1(5) . . . . ?
N1 K1 O4 C10 147.0(5) . . . . ?
N2 K1 O4 C10 -32.9(5) . . . . ?
C10 O4 C11 C12 -177.1(6) . . . . ?
K1 O4 C11 C12 -48.7(8) . . . . ?
C1 N1 C12 C11 76.3(8) . . . . ?
C13 N1 C12 C11 -162.2(6) . . . . ?
K1 N1 C12 C11 -42.4(8) . . . . ?
O4 C11 C12 N1 63.6(9) . . . . ?
C1 N1 C13 C14 -166.7(7) . . . . ?
C12 N1 C13 C14 71.0(8) . . . . ?
K1 N1 C13 C14 -49.0(8) . . . . ?
N1 C13 C14 O5 64.3(10) . . . . ?
C13 C14 O5 C15 169.6(7) . . . . ?
C13 C14 O5 K1 -45.4(8) . . . . ?
O1 K1 O5 C15 -149.9(5) . . . . ?
O3 K1 O5 C15 55.7(6) . . . . ?
O6 K1 O5 C15 -10.3(5) . . . . ?
O2 K1 O5 C15 -90.2(5) . . . . ?
O4 K1 O5 C15 107.3(5) . . . . ?
N1 K1 O5 C15 159.2(5) . . . . ?
N2 K1 O5 C15 -21.2(5) . . . . ?
O1 K1 O5 C14 66.6(5) . . . . ?
O3 K1 O5 C14 -87.7(5) . . . . ?
O6 K1 O5 C14 -153.7(5) . . . . ?
O2 K1 O5 C14 126.4(5) . . . . ?
O4 K1 O5 C14 -36.2(5) . . . . ?
N1 K1 O5 C14 15.7(5) . . . . ?
N2 K1 O5 C14 -164.6(5) . . . . ?
C14 O5 C15 C16 -173.9(7) . . . . ?
K1 O5 C15 C16 40.5(8) . . . . ?
O5 C15 C16 O6 -62.7(8) . . . . ?
C15 C16 O6 C17 -172.4(6) . . . . ?
C15 C16 O6 K1 53.5(6) . . . . ?
O1 K1 O6 C16 42.7(5) . . . . ?
O3 K1 O6 C16 -163.1(5) . . . . ?
O5 K1 O6 C16 -22.7(4) . . . . ?
O2 K1 O6 C16 94.6(5) . . . . ?
O4 K1 O6 C16 -102.9(5) . . . . ?
N1 K1 O6 C16 -33.2(5) . . . . ?
N2 K1 O6 C16 146.4(5) . . . . ?
O1 K1 O6 C17 -89.6(5) . . . . ?
O3 K1 O6 C17 64.5(5) . . . . ?
O5 K1 O6 C17 -155.1(5) . . . . ?
O2 K1 O6 C17 -37.8(5) . . . . ?
O4 K1 O6 C17 124.8(5) . . . . ?
N1 K1 O6 C17 -165.6(5) . . . . ?
N2 K1 O6 C17 14.1(5) . . . . ?
C16 O6 C17 C18 -177.1(6) . . . . ?
K1 O6 C17 C18 -44.4(7) . . . . ?
O6 C17 C18 N2 64.2(9) . . . . ?
C7 N2 C18 C17 -164.7(7) . . . . ?
C6 N2 C18 C17 74.1(8) . . . . ?
K1 N2 C18 C17 -46.9(8) . . . . ?
F2 C19 C20 F3 -167.5(6) . . . . ?
F1 C19 C20 F3 73.6(7) . . . . ?
I1 C19 C20 F3 -46.3(7) . . . . ?
F2 C19 C20 F4 -49.4(8) . . . . ?
F1 C19 C20 F4 -168.3(6) . . . . ?
I1 C19 C20 F4 71.8(6) . . . . ?
F2 C19 C20 C21 70.7(8) . . . . ?
F1 C19 C20 C21 -48.2(8) . . . . ?
I1 C19 C20 C21 -168.1(4) . . . . ?
F3 C20 C21 F5 -49.1(7) . . . . ?
F4 C20 C21 F5 -165.9(5) . . . . ?
C19 C20 C21 F5 73.5(7) . . . . ?
F3 C20 C21 F6 -166.8(5) . . . . ?
F4 C20 C21 F6 76.3(6) . . . . ?
C19 C20 C21 F6 -44.2(8) . . . . ?
F3 C20 C21 C22 71.1(7) . . . . ?
F4 C20 C21 C22 -45.7(7) . . . . ?
C19 C20 C21 C22 -166.2(5) . . . . ?
F5 C21 C22 F7 -160.9(5) . . . . ?
F6 C21 C22 F7 -44.5(7) . . . . ?
C20 C21 C22 F7 78.6(6) . . . . ?
F5 C21 C22 F8 82.2(6) . . . . ?
F6 C21 C22 F8 -161.3(5) . . . . ?
C20 C21 C22 F8 -38.3(7) . . . . ?
F5 C21 C22 C23 -39.6(7) . . . . ?
F6 C21 C22 C23 76.8(6) . . . . ?
C20 C21 C22 C23 -160.1(5) . . . . ?
F7 C22 C23 F9 79.2(6) . . . . ?
F8 C22 C23 F9 -163.0(5) . . . . ?
C21 C22 C23 F9 -41.4(7) . . . . ?
F7 C22 C23 F10 -162.9(6) . . . . ?
F8 C22 C23 F10 -45.1(7) . . . . ?
C21 C22 C23 F10 76.5(7) . . . . ?
F7 C22 C23 C24 -42.6(7) . . . . ?
F8 C22 C23 C24 75.2(7) . . . . ?
C21 C22 C23 C24 -163.2(5) . . . . ?
F9 C23 C24 F12 -161.8(5) . . . . ?
F10 C23 C24 F12 80.7(6) . . . . ?
C22 C23 C24 F12 -39.9(7) . . . . ?
F9 C23 C24 F11 -43.1(7) . . . . ?
F10 C23 C24 F11 -160.7(5) . . . . ?
C22 C23 C24 F11 78.8(6) . . . . ?
F9 C23 C24 C25 74.9(7) . . . . ?
F10 C23 C24 C25 -42.6(7) . . . . ?
C22 C23 C24 C25 -163.1(5) . . . . ?
F12 C24 C25 F13 -164.5(5) . . . . ?
F11 C24 C25 F13 76.6(6) . . . . ?
C23 C24 C25 F13 -41.2(7) . . . . ?
F12 C24 C25 F14 -47.1(7) . . . . ?
F11 C24 C25 F14 -166.0(5) . . . . ?
C23 C24 C25 F14 76.2(6) . . . . ?
F12 C24 C25 C26 72.4(7) . . . . ?
F11 C24 C25 C26 -46.5(7) . . . . ?
C23 C24 C25 C26 -164.3(5) . . . . ?
F13 C25 C26 F16 -162.9(5) . . . . ?
F14 C25 C26 F16 78.8(6) . . . . ?
C24 C25 C26 F16 -40.0(7) . . . . ?
F13 C25 C26 F15 -45.4(6) . . . . ?
F14 C25 C26 F15 -163.8(5) . . . . ?
C24 C25 C26 F15 77.4(6) . . . . ?
F13 C25 C26 C27 74.7(6) . . . . ?
F14 C25 C26 C27 -43.6(7) . . . . ?
C24 C25 C26 C27 -162.5(5) . . . . ?
F16 C26 C27 F17 -48.7(6) . . . . ?
F15 C26 C27 F17 -165.0(5) . . . . ?
C25 C26 C27 F17 75.2(6) . . . . ?
F16 C26 C27 F18 -165.2(5) . . . . ?
F15 C26 C27 F18 78.4(6) . . . . ?
C25 C26 C27 F18 -41.3(7) . . . . ?
F16 C26 C27 C28 73.9(7) . . . . ?
F15 C26 C27 C28 -42.5(7) . . . . ?
C25 C26 C27 C28 -162.2(5) . . . . ?
F17 C27 C28 F19 -174.8(5) . . . . ?
F18 C27 C28 F19 -58.1(6) . . . . ?
C26 C27 C28 F19 63.0(7) . . . . ?
F17 C27 C28 F20 68.6(6) . . . . ?
F18 C27 C28 F20 -174.7(4) . . . . ?
C26 C27 C28 F20 -53.6(7) . . . . ?
F17 C27 C28 I2 -53.5(6) . . . . ?
F18 C27 C28 I2 63.2(5) . . . . ?
C26 C27 C28 I2 -175.7(4) . . . . ?
F23 C30 C29A F22A 173.6(9) . . . . ?
F24 C30 C29A F22A -72.0(11) . . . . ?
C31B C30 C29A F22A 52.6(13) . . . . ?
C31A C30 C29A F22A 54.9(12) . . . . ?
C29B C30 C29A F22A -38(3) . . . . ?
F23 C30 C29A F21A 53.5(9) . . . . ?
F24 C30 C29A F21A 167.9(8) . . . . ?
C31B C30 C29A F21A -67.5(11) . . . . ?
C31A C30 C29A F21A -65.3(11) . . . . ?
C29B C30 C29A F21A -158(4) . . . . ?
F23 C30 C29A I3 -61.4(8) . . . . ?
F24 C30 C29A I3 53.0(8) . . . . ?
C31B C30 C29A I3 177.6(7) . . . . ?
C31A C30 C29A I3 179.9(7) . . . . ?
C29B C30 C29A I3 87(3) . . . . ?
C29B I3 C29A F22A 43(3) . . . . ?
C29B I3 C29A F21A 161(3) . . . . ?
C29B I3 C29A C30 -82(3) . . . . ?
F23 C30 C31A F25A -51.3(9) . . . . ?
F24 C30 C31A F25A -167.6(8) . . . . ?
C31B C30 C31A F25A -156(16) . . . . ?
C29B C30 C31A F25A 79.2(11) . . . . ?
C29A C30 C31A F25A 64.8(11) . . . . ?
F23 C30 C31A F26A -167.1(8) . . . . ?
F24 C30 C31A F26A 76.6(10) . . . . ?
C31B C30 C31A F26A 88(15) . . . . ?
C29B C30 C31A F26A -36.6(12) . . . . ?
C29A C30 C31A F26A -51.0(12) . . . . ?
F23 C30 C31A C32A 69.5(10) . . . . ?
F24 C30 C31A C32A -46.8(11) . . . . ?
C31B C30 C31A C32A -36(15) . . . . ?
C29B C30 C31A C32A -160.0(10) . . . . ?
C29A C30 C31A C32A -174.4(9) . . . . ?
F25A C31A C32A F27A 85.6(12) . . . . ?
F26A C31A C32A F27A -157.1(12) . . . . ?
C30 C31A C32A F27A -32.8(14) . . . . ?
F25A C31A C32A F28A -159.0(10) . . . . ?
F26A C31A C32A F28A -41.7(12) . . . . ?
C30 C31A C32A F28A 82.6(11) . . . . ?
F25A C31A C32A C33A -42.3(13) . . . . ?
F26A C31A C32A C33A 74.9(13) . . . . ?
C30 C31A C32A C33A -160.7(9) . . . . ?
F27A C32A C33A F30A -168.6(14) . . . . ?
F28A C32A C33A F30A 76.0(15) . . . . ?
C31A C32A C33A F30A -41.6(17) . . . . ?
F27A C32A C33A F29A -51.7(12) . . . . ?
F28A C32A C33A F29A -167.1(10) . . . . ?
C31A C32A C33A F29A 75.3(12) . . . . ?
F27A C32A C33A C34A 64.8(14) . . . . ?
F28A C32A C33A C34A -50.7(13) . . . . ?
C31A C32A C33A C34A -168.3(10) . . . . ?
F30A C33A C34A F32A -45.8(15) . . . . ?
F29A C33A C34A F32A -163.5(10) . . . . ?
C32A C33A C34A F32A 81.8(12) . . . . ?
F30A C33A C34A F31A -158.5(14) . . . . ?
F29A C33A C34A F31A 83.8(12) . . . . ?
C32A C33A C34A F31A -31.0(15) . . . . ?
F30A C33A C34A C35A 74.9(16) . . . . ?
F29A C33A C34A C35A -42.7(14) . . . . ?
C32A C33A C34A C35A -157.5(10) . . . . ?
F32A C34A C35A F34A 84.0(13) . . . . ?
F31A C34A C35A F34A -163.3(11) . . . . ?
C33A C34A C35A F34A -36.7(15) . . . . ?
F32A C34A C35A F33A -160.8(11) . . . . ?
F31A C34A C35A F33A -48.1(13) . . . . ?
C33A C34A C35A F33A 78.5(14) . . . . ?
F32A C34A C35A C36A -39.5(14) . . . . ?
F31A C34A C35A C36A 73.2(14) . . . . ?
C33A C34A C35A C36A -160.2(11) . . . . ?
F34A C35A C36A F35A -159.7(12) . . . . ?
F33A C35A C36A F35A 83.3(14) . . . . ?
C34A C35A C36A F35A -36.6(15) . . . . ?
F34A C35A C36A F36A -44.8(14) . . . . ?
F33A C35A C36A F36A -161.8(11) . . . . ?
C34A C35A C36A F36A 78.3(14) . . . . ?
F34A C35A C36A C37A 81.3(14) . . . . ?
F33A C35A C36A C37A -35.6(15) . . . . ?
C34A C35A C36A C37A -155.5(11) . . . . ?
F35A C36A C37A F38A -153.2(12) . . . . ?
F36A C36A C37A F38A 89.5(13) . . . . ?
C35A C36A C37A F38A -35.9(14) . . . . ?
F35A C36A C37A F37A -40.5(14) . . . . ?
F36A C36A C37A F37A -157.7(12) . . . . ?
C35A C36A C37A F37A 76.9(14) . . . . ?
F35A C36A C37A C38A 73.9(14) . . . . ?
F36A C36A C37A C38A -43.3(15) . . . . ?
C35A C36A C37A C38A -168.8(11) . . . . ?
F38A C37A C38A F40A 62.0(14) . . . . ?
F37A C37A C38A F40A -55.3(13) . . . . ?
C36A C37A C38A F40A -171.1(12) . . . . ?
F38A C37A C38A F39A 160.2(13) . . . . ?
F37A C37A C38A F39A 42.9(17) . . . . ?
C36A C37A C38A F39A -72.9(17) . . . . ?
F38A C37A C38A I4A -41.5(13) . . . . ?
F37A C37A C38A I4A -158.8(10) . . . . ?
C36A C37A C38A I4A 85.4(12) . . . . ?
F23 C30 C29B F21B 78.5(12) . . . . ?
F24 C30 C29B F21B -167.6(10) . . . . ?
C31B C30 C29B F21B -51.9(14) . . . . ?
C31A C30 C29B F21B -49.0(13) . . . . ?
C29A C30 C29B F21B 44(3) . . . . ?
F23 C30 C29B F22B -167.0(9) . . . . ?
F24 C30 C29B F22B -53.0(11) . . . . ?
C31B C30 C29B F22B 62.7(13) . . . . ?
C31A C30 C29B F22B 65.5(13) . . . . ?
C29A C30 C29B F22B 159(4) . . . . ?
F23 C30 C29B I3 -43.8(10) . . . . ?
F24 C30 C29B I3 70.2(8) . . . . ?
C31B C30 C29B I3 -174.1(7) . . . . ?
C31A C30 C29B I3 -171.3(7) . . . . ?
C29A C30 C29B I3 -78(3) . . . . ?
C29A I3 C29B F21B -41(3) . . . . ?
C29A I3 C29B F22B -158(3) . . . . ?
C29A I3 C29B C30 80(3) . . . . ?
F23 C30 C31B F25B -86.3(11) . . . . ?
F24 C30 C31B F25B 158.6(10) . . . . ?
C31A C30 C31B F25B -10(15) . . . . ?
C29B C30 C31B F25B 46.5(14) . . . . ?
C29A C30 C31B F25B 31.9(14) . . . . ?
F23 C30 C31B F26B 158.7(9) . . . . ?
F24 C30 C31B F26B 43.5(11) . . . . ?
C31A C30 C31B F26B -125(16) . . . . ?
C29B C30 C31B F26B -68.5(13) . . . . ?
C29A C30 C31B F26B -83.2(12) . . . . ?
F23 C30 C31B C32B 38.9(12) . . . . ?
F24 C30 C31B C32B -76.3(11) . . . . ?
C31A C30 C31B C32B 115(16) . . . . ?
C29B C30 C31B C32B 171.7(10) . . . . ?
C29A C30 C31B C32B 157.0(10) . . . . ?
F25B C31B C32B F27B 50.5(15) . . . . ?
F26B C31B C32B F27B 165.0(12) . . . . ?
C30 C31B C32B F27B -75.6(14) . . . . ?
F25B C31B C32B F28B 171.7(14) . . . . ?
F26B C31B C32B F28B -73.8(15) . . . . ?
C30 C31B C32B F28B 45.6(16) . . . . ?
F25B C31B C32B C33B -74.2(15) . . . . ?
F26B C31B C32B C33B 40.3(15) . . . . ?
C30 C31B C32B C33B 159.7(10) . . . . ?
F27B C32B C33B F29B -75.4(16) . . . . ?
F28B C32B C33B F29B 165.1(17) . . . . ?
C31B C32B C33B F29B 49.3(17) . . . . ?
F27B C32B C33B F30B 164.7(12) . . . . ?
F28B C32B C33B F30B 45.2(17) . . . . ?
C31B C32B C33B F30B -70.6(15) . . . . ?
F27B C32B C33B C34B 40.6(16) . . . . ?
F28B C32B C33B C34B -78.9(17) . . . . ?
C31B C32B C33B C34B 165.3(11) . . . . ?
F29B C33B C34B F31B 43.9(17) . . . . ?
F30B C33B C34B F31B 165.9(11) . . . . ?
C32B C33B C34B F31B -70.3(14) . . . . ?
F29B C33B C34B F32B 156.5(16) . . . . ?
F30B C33B C34B F32B -81.6(14) . . . . ?
C32B C33B C34B F32B 42.3(15) . . . . ?
F29B C33B C34B C35B -83.2(17) . . . . ?
F30B C33B C34B C35B 38.7(16) . . . . ?
C32B C33B C34B C35B 162.6(11) . . . . ?
F31B C34B C35B F34B 158.6(12) . . . . ?
F32B C34B C35B F34B 45.2(15) . . . . ?
C33B C34B C35B F34B -75.2(14) . . . . ?
F31B C34B C35B F33B -78.1(13) . . . . ?
F32B C34B C35B F33B 168.4(11) . . . . ?
C33B C34B C35B F33B 48.0(15) . . . . ?
F31B C34B C35B C36B 41.0(15) . . . . ?
F32B C34B C35B C36B -72.5(14) . . . . ?
C33B C34B C35B C36B 167.1(11) . . . . ?
F34B C35B C36B F36B -76.8(15) . . . . ?
F33B C35B C36B F36B 159.0(12) . . . . ?
C34B C35B C36B F36B 40.5(15) . . . . ?
F34B C35B C36B F35B 167.9(12) . . . . ?
F33B C35B C36B F35B 43.8(15) . . . . ?
C34B C35B C36B F35B -74.8(14) . . . . ?
F34B C35B C36B C37B 47.8(16) . . . . ?
F33B C35B C36B C37B -76.3(15) . . . . ?
C34B C35B C36B C37B 165.1(11) . . . . ?
F36B C36B C37B F37B 156.4(14) . . . . ?
F35B C36B C37B F37B -88.5(16) . . . . ?
C35B C36B C37B F37B 31.6(18) . . . . ?
F36B C36B C37B F38B 42.7(16) . . . . ?
F35B C36B C37B F38B 157.8(13) . . . . ?
C35B C36B C37B F38B -82.1(15) . . . . ?
F36B C36B C37B C38B -90.1(14) . . . . ?
F35B C36B C37B C38B 24.9(16) . . . . ?
C35B C36B C37B C38B 145.0(12) . . . . ?
F37B C37B C38B F40B -172.5(16) . . . . ?
F38B C37B C38B F40B -50.0(19) . . . . ?
C36B C37B C38B F40B 71.8(15) . . . . ?
F37B C37B C38B F39B 65(3) . . . . ?
F38B C37B C38B F39B -172.9(19) . . . . ?
C36B C37B C38B F39B -51(3) . . . . ?
F37B C37B C38B I4B -73.7(13) . . . . ?
F38B C37B C38B I4B 48.7(16) . . . . ?
C36B C37B C38B I4B 170.5(10) . . . . ?
F42 C39 C40 F44 74.3(8) . . . . ?
F41 C39 C40 F44 -168.0(7) . . . . ?
I5 C39 C40 F44 -49.6(7) . . . . ?
F42 C39 C40 F43 -173.5(7) . . . . ?
F41 C39 C40 F43 -55.8(8) . . . . ?
I5 C39 C40 F43 62.6(7) . . . . ?
F42 C39 C40 C41A -48.6(10) . . . . ?
F41 C39 C40 C41A 69.1(9) . . . . ?
I5 C39 C40 C41A -172.5(6) . . . . ?
F42 C39 C40 C41B -57.9(11) . . . . ?
F41 C39 C40 C41B 59.8(10) . . . . ?
I5 C39 C40 C41B 178.3(8) . . . . ?
F44 C40 C41A F45A -156.0(10) . . . . ?
F43 C40 C41A F45A 88.0(11) . . . . ?
C41B C40 C41A F45A 47(4) . . . . ?
C39 C40 C41A F45A -33.5(12) . . . . ?
F44 C40 C41A F46A -43.3(11) . . . . ?
F43 C40 C41A F46A -159.2(9) . . . . ?
C41B C40 C41A F46A 160(5) . . . . ?
C39 C40 C41A F46A 79.3(10) . . . . ?
F44 C40 C41A C42 75.0(10) . . . . ?
F43 C40 C41A C42 -41.0(11) . . . . ?
C41B C40 C41A C42 -82(4) . . . . ?
C39 C40 C41A C42 -162.5(7) . . . . ?
F48 C42 C41A F45A -172.4(10) . . . . ?
F47 C42 C41A F45A -57.3(11) . . . . ?
C41B C42 C41A F45A -43(4) . . . . ?
C43A C42 C41A F45A 62.2(12) . . . . ?
C43B C42 C41A F45A 71.1(13) . . . . ?
F48 C42 C41A F46A 75.5(10) . . . . ?
F47 C42 C41A F46A -169.4(8) . . . . ?
C41B C42 C41A F46A -156(5) . . . . ?
C43A C42 C41A F46A -49.9(10) . . . . ?
C43B C42 C41A F46A -41.0(12) . . . . ?
F48 C42 C41A C40 -42.8(11) . . . . ?
F47 C42 C41A C40 72.4(10) . . . . ?
C41B C42 C41A C40 86(4) . . . . ?
C43A C42 C41A C40 -168.1(8) . . . . ?
C43B C42 C41A C40 -159.3(9) . . . . ?
F48 C42 C43A F50A -60.2(11) . . . . ?
F47 C42 C43A F50A -177.9(9) . . . . ?
C41B C42 C43A F50A 71.1(12) . . . . ?
C41A C42 C43A F50A 61.9(11) . . . . ?
C43B C42 C43A F50A -73(4) . . . . ?
F48 C42 C43A F49A -175.8(9) . . . . ?
F47 C42 C43A F49A 66.4(10) . . . . ?
C41B C42 C43A F49A -44.6(12) . . . . ?
C41A C42 C43A F49A -53.8(11) . . . . ?
C43B C42 C43A F49A 172(5) . . . . ?
F48 C42 C43A C44A 63.4(11) . . . . ?
F47 C42 C43A C44A -54.3(10) . . . . ?
C41B C42 C43A C44A -165.3(10) . . . . ?
C41A C42 C43A C44A -174.5(8) . . . . ?
C43B C42 C43A C44A 51(4) . . . . ?
F50A C43A C44A F51A -166.4(10) . . . . ?
F49A C43A C44A F51A -47.1(12) . . . . ?
C42 C43A C44A F51A 70.6(11) . . . . ?
F50A C43A C44A F52A 79.2(11) . . . . ?
F49A C43A C44A F52A -161.5(9) . . . . ?
C42 C43A C44A F52A -43.8(11) . . . . ?
F50A C43A C44A C45A -44.1(12) . . . . ?
F49A C43A C44A C45A 75.2(11) . . . . ?
C42 C43A C44A C45A -167.1(8) . . . . ?
F51A C44A C45A F53A 77.1(12) . . . . ?
F52A C44A C45A F53A -167.4(10) . . . . ?
C43A C44A C45A F53A -46.0(12) . . . . ?
F51A C44A C45A F54A -168.3(10) . . . . ?
F52A C44A C45A F54A -52.7(12) . . . . ?
C43A C44A C45A F54A 68.7(12) . . . . ?
F51A C44A C45A C46A -44.1(12) . . . . ?
F52A C44A C45A C46A 71.4(11) . . . . ?
C43A C44A C45A C46A -167.2(8) . . . . ?
F53A C45A C46A F55A -48.9(12) . . . . ?
F54A C45A C46A F55A -163.4(11) . . . . ?
C44A C45A C46A F55A 72.4(12) . . . . ?
F53A C45A C46A F56A -164.6(10) . . . . ?
F54A C45A C46A F56A 80.8(12) . . . . ?
C44A C45A C46A F56A -43.4(12) . . . . ?
F53A C45A C46A C47A 75.1(11) . . . . ?
F54A C45A C46A C47A -39.5(13) . . . . ?
C44A C45A C46A C47A -163.7(8) . . . . ?
F55A C46A C47A F57A 78.8(13) . . . . ?
F56A C46A C47A F57A -165.5(10) . . . . ?
C45A C46A C47A F57A -45.4(12) . . . . ?
F55A C46A C47A F58A -165.4(12) . . . . ?
F56A C46A C47A F58A -49.8(13) . . . . ?
C45A C46A C47A F58A 70.4(13) . . . . ?
F55A C46A C47A C48A -43.3(14) . . . . ?
F56A C46A C47A C48A 72.3(12) . . . . ?
C45A C46A C47A C48A -167.5(9) . . . . ?
F57A C47A C48A F59A -59.6(14) . . . . ?
F58A C47A C48A F59A -173.8(12) . . . . ?
C46A C47A C48A F59A 62.6(14) . . . . ?
F57A C47A C48A F60A -174.6(11) . . . . ?
F58A C47A C48A F60A 71.2(13) . . . . ?
C46A C47A C48A F60A -52.4(13) . . . . ?
F57A C47A C48A I6A 67.0(11) . . . . ?
F58A C47A C48A I6A -47.1(12) . . . . ?
C46A C47A C48A I6A -170.7(7) . . . . ?
F48 C42 C41B F46B 102.5(14) . . . . ?
F47 C42 C41B F46B -144.1(13) . . . . ?
C41A C42 C41B F46B 49(4) . . . . ?
C43A C42 C41B F46B -29.3(16) . . . . ?
C43B C42 C41B F46B -21.7(18) . . . . ?
F48 C42 C41B F45B -142.0(12) . . . . ?
F47 C42 C41B F45B -28.6(13) . . . . ?
C41A C42 C41B F45B 165(5) . . . . ?
C43A C42 C41B F45B 86.2(13) . . . . ?
C43B C42 C41B F45B 93.8(15) . . . . ?
F48 C42 C41B C40 -26.9(15) . . . . ?
F47 C42 C41B C40 86.6(12) . . . . ?
C41A C42 C41B C40 -80(4) . . . . ?
C43A C42 C41B C40 -158.7(9) . . . . ?
C43B C42 C41B C40 -151.0(11) . . . . ?
F44 C40 C41B F46B -70.6(15) . . . . ?
F43 C40 C41B F46B 173.0(12) . . . . ?
C41A C40 C41B F46B -46(4) . . . . ?
C39 C40 C41B F46B 57.6(15) . . . . ?
F44 C40 C41B F45B 173.9(13) . . . . ?
F43 C40 C41B F45B 57.5(14) . . . . ?
C41A C40 C41B F45B -162(5) . . . . ?
C39 C40 C41B F45B -57.8(15) . . . . ?
F44 C40 C41B C42 59.9(14) . . . . ?
F43 C40 C41B C42 -56.5(13) . . . . ?
C41A C40 C41B C42 84(4) . . . . ?
C39 C40 C41B C42 -171.8(9) . . . . ?
F48 C42 C43B F49B -142.9(14) . . . . ?
F47 C42 C43B F49B 103.3(15) . . . . ?
C41B C42 C43B F49B -15.1(19) . . . . ?
C41A C42 C43B F49B -24.6(17) . . . . ?
C43A C42 C43B F49B 25(4) . . . . ?
F48 C42 C43B F50B -29.8(16) . . . . ?
F47 C42 C43B F50B -143.6(14) . . . . ?
C41B C42 C43B F50B 98.0(17) . . . . ?
C41A C42 C43B F50B 88.5(16) . . . . ?
C43A C42 C43B F50B 138(5) . . . . ?
F48 C42 C43B C44B 89.3(15) . . . . ?
F47 C42 C43B C44B -24.6(16) . . . . ?
C41B C42 C43B C44B -142.9(14) . . . . ?
C41A C42 C43B C44B -152.4(12) . . . . ?
C43A C42 C43B C44B -103(5) . . . . ?
F49B C43B C44B F52B -160.0(17) . . . . ?
F50B C43B C44B F52B 88.8(18) . . . . ?
C42 C43B C44B F52B -31(2) . . . . ?
F49B C43B C44B F51B -45(2) . . . . ?
F50B C43B C44B F51B -156.0(18) . . . . ?
C42 C43B C44B F51B 84.1(19) . . . . ?
F49B C43B C44B C45B 74.7(18) . . . . ?
F50B C43B C44B C45B -36.6(18) . . . . ?
C42 C43B C44B C45B -156.5(13) . . . . ?
F52B C44B C45B F53B -165.9(18) . . . . ?
F51B C44B C45B F53B 81.6(18) . . . . ?
C43B C44B C45B F53B -41.6(19) . . . . ?
F52B C44B C45B F54B -46(2) . . . . ?
F51B C44B C45B F54B -158.9(18) . . . . ?
C43B C44B C45B F54B 77.9(19) . . . . ?
F52B C44B C45B C46B 73.2(19) . . . . ?
F51B C44B C45B C46B -39.3(19) . . . . ?
C43B C44B C45B C46B -162.5(13) . . . . ?
F53B C45B C46B F55B -46.8(19) . . . . ?
F54B C45B C46B F55B -164.6(17) . . . . ?
C44B C45B C46B F55B 73.9(18) . . . . ?
F53B C45B C46B F56B -159.4(17) . . . . ?
F54B C45B C46B F56B 82.7(18) . . . . ?
C44B C45B C46B F56B -38.7(19) . . . . ?
F53B C45B C46B C47B 77.2(19) . . . . ?
F54B C45B C46B C47B -40.6(19) . . . . ?
C44B C45B C46B C47B -162.1(13) . . . . ?
F55B C46B C47B F57B 86.5(19) . . . . ?
F56B C46B C47B F57B -157.2(19) . . . . ?
C45B C46B C47B F57B -36(2) . . . . ?
F55B C46B C47B F58B -162.9(17) . . . . ?
F56B C46B C47B F58B -47(2) . . . . ?
C45B C46B C47B F58B 74.4(18) . . . . ?
F55B C46B C47B C48B -41(2) . . . . ?
F56B C46B C47B C48B 76(2) . . . . ?
C45B C46B C47B C48B -163.5(14) . . . . ?
F57B C47B C48B F59B -68(2) . . . . ?
F58B C47B C48B F59B -178.8(16) . . . . ?
C46B C47B C48B F59B 59.8(19) . . . . ?
F57B C47B C48B F60B 178.1(17) . . . . ?
F58B C47B C48B F60B 67.5(18) . . . . ?
C46B C47B C48B F60B -53.8(19) . . . . ?
F57B C47B C48B I6B 55.0(18) . . . . ?
F58B C47B C48B I6B -55.6(16) . . . . ?
C46B C47B C48B I6B -176.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_vkb30
_database_code_depnum_ccdc_archive 'CCDC 1505923'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 O6 Rb 1+), 2(Cl 1-), 3(C6 F12 I2), C2 H6 O'
_chemical_formula_sum            'C56 H78 Cl2 F36 I6 N4 O13 Rb2'
_chemical_formula_weight         2702.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   18.3661(13)
_cell_length_b                   22.5367(16)
_cell_length_c                   22.0198(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.118(3)
_cell_angle_gamma                90.00
_cell_volume                     8943.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9604
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.34
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_max          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5184
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.5769

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            210518
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         34.03
_reflns_number_total             31976
_reflns_number_gt                22078
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
One of the diiodoperfluorohexane is partially disordered. The hexane chain
is present in two conformation being the population ratio about 9/1: 
the most polulated component is gtt and the secons is ttt. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+10.8877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31976
_refine_ls_number_parameters     1122
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.29994(3) 0.16566(3) 0.33785(3) 0.02275(13) Uani 1 1 d . . .
Cl2 Cl 0.19793(3) 0.84406(3) 0.17228(3) 0.02132(12) Uani 1 1 d . . .
Rb1 Rb 0.918230(13) 0.629453(11) 0.429059(11) 0.01996(5) Uani 1 1 d . . .
O1 O 1.06602(10) 0.66105(8) 0.49192(8) 0.0231(4) Uani 1 1 d . . .
O2 O 0.93911(11) 0.69782(9) 0.54125(8) 0.0276(4) Uani 1 1 d . . .
O3 O 0.84642(11) 0.52573(9) 0.47061(9) 0.0299(4) Uani 1 1 d . . .
O4 O 0.95093(11) 0.51414(8) 0.38928(9) 0.0282(4) Uani 1 1 d . . .
O5 O 0.92329(11) 0.69307(9) 0.31782(9) 0.0323(5) Uani 1 1 d . . .
O6 O 0.79111(11) 0.69291(10) 0.36853(10) 0.0397(5) Uani 1 1 d . . .
N1 N 1.04895(13) 0.61137(11) 0.36532(10) 0.0278(5) Uani 1 1 d . . .
N2 N 0.79025(14) 0.64699(12) 0.49475(13) 0.0368(6) Uani 1 1 d . . .
C1 C 1.11808(16) 0.61577(14) 0.41140(14) 0.0324(7) Uani 1 1 d . . .
H1A H 1.1602 0.6188 0.3894 0.039 Uiso 1 1 calc R . .
H1B H 1.1246 0.5787 0.4360 0.039 Uiso 1 1 calc R . .
C2 C 1.12132(15) 0.66760(14) 0.45494(14) 0.0316(7) Uani 1 1 d . . .
H2A H 1.1710 0.6696 0.4820 0.038 Uiso 1 1 calc R . .
H2B H 1.1129 0.7050 0.4310 0.038 Uiso 1 1 calc R . .
C3 C 1.06552(15) 0.71106(12) 0.53139(13) 0.0277(6) Uani 1 1 d . . .
H3A H 1.0494 0.7468 0.5062 0.033 Uiso 1 1 calc R . .
H3B H 1.1162 0.7183 0.5552 0.033 Uiso 1 1 calc R . .
C4 C 1.01377(16) 0.70005(13) 0.57500(12) 0.0278(6) Uani 1 1 d . . .
H4A H 1.0266 0.6620 0.5970 0.033 Uiso 1 1 calc R . .
H4B H 1.0188 0.7322 0.6062 0.033 Uiso 1 1 calc R . .
C5 C 0.88906(18) 0.68501(15) 0.58102(14) 0.0380(7) Uani 1 1 d . . .
H5A H 0.8973 0.7127 0.6166 0.046 Uiso 1 1 calc R . .
H5B H 0.8971 0.6441 0.5972 0.046 Uiso 1 1 calc R . .
C6 C 0.81067(18) 0.69152(16) 0.54455(16) 0.0434(9) Uani 1 1 d . . .
H6A H 0.7756 0.6883 0.5734 0.052 Uiso 1 1 calc R . .
H6B H 0.8050 0.7317 0.5260 0.052 Uiso 1 1 calc R . .
C7 C 0.7729(2) 0.58985(16) 0.52095(18) 0.0510(10) Uani 1 1 d . . .
H7A H 0.7235 0.5929 0.5324 0.061 Uiso 1 1 calc R . .
H7B H 0.8097 0.5825 0.5594 0.061 Uiso 1 1 calc R . .
C8 C 0.77267(18) 0.53738(16) 0.47870(18) 0.0473(9) Uani 1 1 d . . .
H8A H 0.7527 0.5022 0.4968 0.057 Uiso 1 1 calc R . .
H8B H 0.7405 0.5458 0.4381 0.057 Uiso 1 1 calc R . .
C9 C 0.84821(17) 0.47689(13) 0.42950(13) 0.0310(6) Uani 1 1 d . . .
H9A H 0.8164 0.4857 0.3889 0.037 Uiso 1 1 calc R . .
H9B H 0.8286 0.4409 0.4465 0.037 Uiso 1 1 calc R . .
C10 C 0.92584(18) 0.46581(13) 0.42127(14) 0.0334(7) Uani 1 1 d . . .
H10A H 0.9587 0.4610 0.4622 0.040 Uiso 1 1 calc R . .
H10B H 0.9277 0.4288 0.3975 0.040 Uiso 1 1 calc R . .
C11 C 1.02303(17) 0.50345(13) 0.37646(14) 0.0334(7) Uani 1 1 d . . .
H11A H 1.0237 0.4649 0.3551 0.040 Uiso 1 1 calc R . .
H11B H 1.0599 0.5018 0.4157 0.040 Uiso 1 1 calc R . .
C12 C 1.04270(18) 0.55252(14) 0.33626(14) 0.0357(7) Uani 1 1 d . . .
H12A H 1.0905 0.5427 0.3243 0.043 Uiso 1 1 calc R . .
H12B H 1.0044 0.5542 0.2979 0.043 Uiso 1 1 calc R . .
C13 C 1.04592(18) 0.65850(15) 0.31807(14) 0.0381(8) Uani 1 1 d . . .
H13A H 1.0801 0.6478 0.2901 0.046 Uiso 1 1 calc R . .
H13B H 1.0640 0.6960 0.3391 0.046 Uiso 1 1 calc R . .
C14 C 0.96978(19) 0.66906(16) 0.27960(14) 0.0404(8) Uani 1 1 d . . .
H14A H 0.9731 0.6970 0.2455 0.048 Uiso 1 1 calc R . .
H14B H 0.9488 0.6312 0.2612 0.048 Uiso 1 1 calc R . .
C15 C 0.8514(2) 0.70705(18) 0.28345(16) 0.0521(10) Uani 1 1 d . . .
H15A H 0.8264 0.6704 0.2653 0.063 Uiso 1 1 calc R . .
H15B H 0.8558 0.7345 0.2492 0.063 Uiso 1 1 calc R . .
C16 C 0.8070(2) 0.73523(18) 0.32516(16) 0.0527(10) Uani 1 1 d . . .
H16A H 0.8349 0.7689 0.3473 0.063 Uiso 1 1 calc R . .
H16B H 0.7600 0.7508 0.3005 0.063 Uiso 1 1 calc R . .
C17 C 0.74390(17) 0.71589(16) 0.40657(17) 0.0473(9) Uani 1 1 d . . .
H17A H 0.6975 0.7308 0.3805 0.057 Uiso 1 1 calc R . .
H17B H 0.7686 0.7494 0.4314 0.057 Uiso 1 1 calc R . .
C18 C 0.72620(17) 0.66779(16) 0.44883(18) 0.0478(9) Uani 1 1 d . . .
H18A H 0.6879 0.6827 0.4710 0.057 Uiso 1 1 calc R . .
H18B H 0.7048 0.6336 0.4233 0.057 Uiso 1 1 calc R . .
Rb2 Rb 0.404026(13) 0.871287(11) 0.417293(11) 0.01945(5) Uani 1 1 d . A 1
O7 O 0.33329(10) 0.97577(8) 0.45472(8) 0.0231(4) Uani 1 1 d . A 1
O8 O 0.45620(10) 0.98446(8) 0.38985(8) 0.0242(4) Uani 1 1 d . A 1
O9 O 0.43881(10) 0.79413(9) 0.32362(8) 0.0267(4) Uani 1 1 d . A 1
O10 O 0.29011(10) 0.79665(8) 0.35072(9) 0.0261(4) Uani 1 1 d . A 1
O11 O 0.40283(11) 0.80816(8) 0.53695(8) 0.0268(4) Uani 1 1 d . A 1
O12 O 0.54258(10) 0.84057(8) 0.50264(8) 0.0266(4) Uani 1 1 d . A 1
N3 N 0.26283(12) 0.85487(10) 0.46754(10) 0.0255(5) Uani 1 1 d . A 1
N4 N 0.55376(12) 0.88274(11) 0.37751(10) 0.0253(5) Uani 1 1 d . A 1
C19 C 0.23982(16) 0.91383(13) 0.48527(13) 0.0300(6) Uani 1 1 d . A 1
H19A H 0.2657 0.9223 0.5281 0.036 Uiso 1 1 calc R A 1
H19B H 0.1859 0.9129 0.4852 0.036 Uiso 1 1 calc R A 1
C20 C 0.25515(15) 0.96367(13) 0.44410(13) 0.0283(6) Uani 1 1 d . A 1
H20A H 0.2374 0.9526 0.4002 0.034 Uiso 1 1 calc R A 1
H20B H 0.2281 0.9997 0.4528 0.034 Uiso 1 1 calc R A 1
C21 C 0.34806(15) 1.02557(12) 0.41868(12) 0.0248(6) Uani 1 1 d . A 1
H21A H 0.3281 1.0620 0.4345 0.030 Uiso 1 1 calc R A 1
H21B H 0.3227 1.0200 0.3751 0.030 Uiso 1 1 calc R A 1
C22 C 0.42952(15) 1.03260(12) 0.42142(12) 0.0242(6) Uani 1 1 d . A 1
H22A H 0.4393 1.0706 0.4019 0.029 Uiso 1 1 calc R A 1
H22B H 0.4558 1.0334 0.4651 0.029 Uiso 1 1 calc R A 1
C23 C 0.53119(15) 0.99243(13) 0.38371(13) 0.0274(6) Uani 1 1 d . A 1
H23A H 0.5635 0.9945 0.4252 0.033 Uiso 1 1 calc R A 1
H23B H 0.5362 1.0301 0.3618 0.033 Uiso 1 1 calc R A 1
C24 C 0.55482(16) 0.94103(13) 0.34767(13) 0.0303(6) Uani 1 1 d . A 1
H24A H 0.5216 0.9395 0.3065 0.036 Uiso 1 1 calc R A 1
H24B H 0.6057 0.9488 0.3409 0.036 Uiso 1 1 calc R A 1
C25 C 0.55973(16) 0.83516(14) 0.33246(14) 0.0328(7) Uani 1 1 d . A 1
H25A H 0.5782 0.7987 0.3555 0.039 Uiso 1 1 calc R A 1
H25B H 0.5969 0.8471 0.3077 0.039 Uiso 1 1 calc R A 1
C26 C 0.48785(16) 0.82094(14) 0.28894(13) 0.0320(7) Uani 1 1 d . A 1
H26A H 0.4655 0.8577 0.2690 0.038 Uiso 1 1 calc R A 1
H26B H 0.4972 0.7935 0.2562 0.038 Uiso 1 1 calc R A 1
C27 C 0.37477(16) 0.76937(14) 0.28563(13) 0.0328(7) Uani 1 1 d . A 1
H27A H 0.3892 0.7362 0.2609 0.039 Uiso 1 1 calc R A 1
H27B H 0.3493 0.7999 0.2568 0.039 Uiso 1 1 calc R A 1
C28 C 0.32376(17) 0.74722(13) 0.32614(14) 0.0313(6) Uani 1 1 d . A 1
H28A H 0.2849 0.7217 0.3018 0.038 Uiso 1 1 calc R A 1
H28B H 0.3521 0.7232 0.3604 0.038 Uiso 1 1 calc R A 1
C29 C 0.23478(16) 0.77850(13) 0.38356(13) 0.0302(6) Uani 1 1 d . A 1
H29A H 0.2553 0.7482 0.4147 0.036 Uiso 1 1 calc R A 1
H29B H 0.1926 0.7606 0.3545 0.036 Uiso 1 1 calc R A 1
C30 C 0.20826(15) 0.83114(13) 0.41530(13) 0.0289(6) Uani 1 1 d . A 1
H30A H 0.1943 0.8631 0.3844 0.035 Uiso 1 1 calc R A 1
H30B H 0.1630 0.8196 0.4306 0.035 Uiso 1 1 calc R A 1
C31 C 0.27122(17) 0.81409(14) 0.52111(13) 0.0330(7) Uani 1 1 d . A 1
H31A H 0.2689 0.7727 0.5059 0.040 Uiso 1 1 calc R A 1
H31B H 0.2292 0.8202 0.5427 0.040 Uiso 1 1 calc R A 1
C32 C 0.34296(17) 0.82291(14) 0.56661(13) 0.0342(7) Uani 1 1 d . A 1
H32A H 0.3474 0.8647 0.5806 0.041 Uiso 1 1 calc R A 1
H32B H 0.3440 0.7972 0.6032 0.041 Uiso 1 1 calc R A 1
C33 C 0.47205(17) 0.81068(14) 0.57891(13) 0.0344(7) Uani 1 1 d . A 1
H33A H 0.4718 0.7825 0.6134 0.041 Uiso 1 1 calc R A 1
H33B H 0.4799 0.8511 0.5966 0.041 Uiso 1 1 calc R A 1
C34 C 0.53336(17) 0.79533(13) 0.54641(15) 0.0374(8) Uani 1 1 d . A 1
H34A H 0.5801 0.7908 0.5771 0.045 Uiso 1 1 calc R A 1
H34B H 0.5223 0.7570 0.5246 0.045 Uiso 1 1 calc R A 1
C35 C 0.60505(16) 0.82837(14) 0.47539(14) 0.0328(7) Uani 1 1 d . A 1
H35A H 0.5977 0.7903 0.4527 0.039 Uiso 1 1 calc R A 1
H35B H 0.6501 0.8249 0.5081 0.039 Uiso 1 1 calc R A 1
C36 C 0.61481(15) 0.87796(14) 0.43134(14) 0.0325(7) Uani 1 1 d . A 1
H36A H 0.6192 0.9160 0.4542 0.039 Uiso 1 1 calc R A 1
H36B H 0.6618 0.8715 0.4165 0.039 Uiso 1 1 calc R A 1
O13 O 0.29719(13) 0.91854(10) 0.29704(10) 0.0426(6) Uani 1 1 d . B 2
H13 H 0.3370 0.8993 0.3008 0.064 Uiso 1 1 calc R B 2
C37 C 0.2996(2) 0.96822(14) 0.25673(14) 0.0410(8) Uani 1 1 d . B 2
H37A H 0.3070 0.9536 0.2160 0.049 Uiso 1 1 calc R B 2
H37B H 0.3425 0.9936 0.2742 0.049 Uiso 1 1 calc R B 2
C38 C 0.2299(2) 1.00471(15) 0.24795(15) 0.0491(9) Uani 1 1 d . B 2
H38A H 0.1875 0.9802 0.2288 0.074 Uiso 1 1 calc R B 2
H38B H 0.2346 1.0386 0.2211 0.074 Uiso 1 1 calc R B 2
H38C H 0.2221 1.0190 0.2882 0.074 Uiso 1 1 calc R B 2
I1 I 0.333012(9) 0.296543(7) 0.330025(7) 0.02010(4) Uani 1 1 d . . .
I2 I 0.177198(9) 0.709808(7) 0.175583(7) 0.02014(4) Uani 1 1 d . . .
F1 F 0.41202(8) 0.40081(7) 0.29926(7) 0.0269(3) Uani 1 1 d . . .
F2 F 0.36413(9) 0.41608(7) 0.38060(7) 0.0275(3) Uani 1 1 d . . .
F3 F 0.22392(8) 0.40913(7) 0.30863(8) 0.0291(4) Uani 1 1 d . . .
F4 F 0.27335(8) 0.39696(7) 0.22684(7) 0.0260(3) Uani 1 1 d . . .
F5 F 0.35548(8) 0.50388(7) 0.26581(7) 0.0265(3) Uani 1 1 d . . .
F6 F 0.28265(9) 0.51333(7) 0.33266(7) 0.0289(4) Uani 1 1 d . . .
F7 F 0.16214(8) 0.49768(7) 0.23403(7) 0.0221(3) Uani 1 1 d . . .
F8 F 0.24067(9) 0.49774(7) 0.17102(6) 0.0249(3) Uani 1 1 d . . .
F9 F 0.29388(8) 0.60431(7) 0.21418(8) 0.0333(4) Uani 1 1 d . . .
F10 F 0.21867(9) 0.60644(7) 0.27944(7) 0.0271(3) Uani 1 1 d . . .
F11 F 0.10001(8) 0.59794(7) 0.18492(8) 0.0311(4) Uani 1 1 d . . .
F12 F 0.17241(11) 0.59326(7) 0.11828(7) 0.0369(4) Uani 1 1 d . . .
C39 C 0.35171(14) 0.39072(12) 0.32394(12) 0.0205(5) Uani 1 1 d . . .
C40 C 0.28373(13) 0.42118(11) 0.28374(11) 0.0188(5) Uani 1 1 d . . .
C41 C 0.28879(13) 0.48941(11) 0.27779(11) 0.0196(5) Uani 1 1 d . . .
C42 C 0.22872(13) 0.51709(11) 0.22605(11) 0.0173(5) Uani 1 1 d . . .
C43 C 0.22747(13) 0.58592(11) 0.22381(11) 0.0185(5) Uani 1 1 d . . .
C44 C 0.16695(14) 0.61425(12) 0.17443(12) 0.0221(5) Uani 1 1 d . . .
I3 I 0.403819(9) 0.124238(8) 0.255158(8) 0.02320(4) Uani 1 1 d . . .
I4 I 0.670648(9) 0.135552(8) -0.105498(8) 0.02174(4) Uani 1 1 d . . .
F13 F 0.48468(9) 0.02863(7) 0.20898(8) 0.0327(4) Uani 1 1 d . . .
F14 F 0.55465(8) 0.10485(8) 0.23877(7) 0.0349(4) Uani 1 1 d . . .
F15 F 0.47303(10) 0.16908(7) 0.14069(8) 0.0377(4) Uani 1 1 d . . .
F16 F 0.41374(8) 0.08672(8) 0.10874(7) 0.0319(4) Uani 1 1 d . . .
F17 F 0.55305(8) 0.03370(7) 0.11180(7) 0.0242(3) Uani 1 1 d . . .
F18 F 0.60244(8) 0.12076(7) 0.13158(7) 0.0291(4) Uani 1 1 d . . .
F19 F 0.48285(10) 0.15703(8) 0.02631(8) 0.0417(5) Uani 1 1 d . . .
F20 F 0.47838(8) 0.06272(8) 0.00621(7) 0.0334(4) Uani 1 1 d . . .
F21 F 0.63777(8) 0.06861(8) 0.02433(7) 0.0304(4) Uani 1 1 d . . .
F22 F 0.62377(10) 0.16479(7) 0.02419(7) 0.0339(4) Uani 1 1 d . . .
F23 F 0.51973(9) 0.15257(8) -0.08676(7) 0.0342(4) Uani 1 1 d . . .
F24 F 0.55021(10) 0.05972(8) -0.08714(8) 0.0363(4) Uani 1 1 d . . .
C45 C 0.48680(15) 0.08819(13) 0.20811(13) 0.0256(6) Uani 1 1 d . . .
C46 C 0.47769(14) 0.10945(12) 0.14058(12) 0.0237(6) Uani 1 1 d . . .
C47 C 0.54017(14) 0.09200(11) 0.10555(12) 0.0212(5) Uani 1 1 d . . .
C48 C 0.52143(14) 0.10625(12) 0.03475(13) 0.0238(6) Uani 1 1 d . . .
C49 C 0.59070(14) 0.11317(12) 0.00432(12) 0.0208(5) Uani 1 1 d . . .
C50 C 0.57506(14) 0.11330(12) -0.06677(12) 0.0242(6) Uani 1 1 d . . .
I5A I -0.077107(13) 0.14066(2) 0.750784(10) 0.02264(7) Uani 0.9064(12) 1 d PDU
C 1
F25A F 0.07667(10) 0.12841(10) 0.74038(10) 0.0413(6) Uani 0.9064(12) 1 d PDU C
1
F26A F 0.01462(13) 0.18251(9) 0.66572(10) 0.0365(5) Uani 0.9064(12) 1 d PDU C 1
F27A F -0.0655(3) 0.07813(15) 0.6216(5) 0.0244(9) Uani 0.9064(12) 1 d PDU C 1
F28A F 0.01137(14) 0.03070(10) 0.69309(10) 0.0277(5) Uani 0.9064(12) 1 d PDU C
1
F29A F 0.07545(10) 0.01672(8) 0.60618(9) 0.0231(4) Uani 0.9064(12) 1 d PDU C 1
F30A F 0.12314(9) 0.10222(8) 0.63769(8) 0.0230(4) Uani 0.9064(12) 1 d PDU C 1
C51A C 0.01170(14) 0.13340(12) 0.70002(12) 0.0274(7) Uani 0.9064(12) 1 d PDU C
1
C52A C 0.00373(14) 0.07893(11) 0.65631(10) 0.0212(6) Uani 0.9064(12) 1 d PDU C
1
C53A C 0.05988(13) 0.07453(11) 0.61128(10) 0.0188(6) Uani 0.9064(12) 1 d PDU C
1
I5B I -0.08697(14) 0.11660(18) 0.75636(11) 0.02264(7) Uani 0.0936(12) 1 d PDU C
2
F25B F 0.0666(7) 0.1031(10) 0.7395(12) 0.0413(6) Uani 0.0936(12) 1 d PDU C 2
F26B F 0.0012(12) 0.0227(6) 0.7125(11) 0.040(7) Uani 0.0936(12) 1 d PDU C 2
F27B F -0.074(3) 0.0824(12) 0.618(5) 0.030(9) Uani 0.0936(12) 1 d PDU C 2
F28B F -0.0209(10) 0.1682(7) 0.6417(9) 0.028(4) Uani 0.0936(12) 1 d PDU C 2
F29B F 0.0702(11) 0.0385(7) 0.6124(11) 0.0231(4) Uani 0.0936(12) 1 d PDU C 2
F30B F 0.1170(8) 0.1273(7) 0.6313(10) 0.0230(4) Uani 0.0936(12) 1 d PDU C 2
C51B C -0.0014(6) 0.0821(6) 0.7160(5) 0.0274(7) Uani 0.0936(12) 1 d PDU C 2
C52B C -0.0123(8) 0.1092(8) 0.6499(5) 0.0212(6) Uani 0.0936(12) 1 d PDU C 2
C53B C 0.0535(5) 0.0963(8) 0.6163(2) 0.0188(6) Uani 0.0936(12) 1 d PDU C 2
I6 I 0.166611(9) 0.137778(8) 0.395192(7) 0.02100(4) Uani 1 1 d . C .
F31 F -0.01651(8) 0.06143(7) 0.51359(7) 0.0256(3) Uani 1 1 d U C .
F32 F -0.00095(9) 0.15216(7) 0.54727(8) 0.0325(4) Uani 1 1 d U C .
F33 F 0.13305(9) 0.15919(8) 0.53043(7) 0.0311(4) Uani 1 1 d U . .
F34 F 0.14514(8) 0.06351(8) 0.52166(7) 0.0291(4) Uani 1 1 d U . .
F35 F 0.04685(9) 0.06120(8) 0.41545(7) 0.0342(4) Uani 1 1 d U C .
F36 F 0.01893(9) 0.15400(8) 0.42482(8) 0.0347(4) Uani 1 1 d U C .
C54 C 0.03300(14) 0.09989(12) 0.54459(11) 0.0214(5) Uani 1 1 d DU . .
C55 C 0.09750(14) 0.10919(12) 0.50881(12) 0.0207(5) Uani 1 1 d U C .
C56 C 0.07442(14) 0.11374(12) 0.43793(12) 0.0227(5) Uani 1 1 d U . .


_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
Rb1 O6 2.841(2) . ?
Rb1 O4 2.8432(19) . ?
Rb1 O5 2.8552(19) . ?
Rb1 O2 2.8738(18) . ?
Rb1 O1 2.8882(18) . ?
Rb1 O3 2.9165(19) . ?
Rb1 N2 3.014(2) . ?
Rb1 N1 3.033(2) . ?
Rb1 C16 3.646(3) . ?
Rb1 C15 3.651(3) . ?
Rb1 C3 3.664(3) . ?
Rb1 C9 3.671(3) . ?
O1 C3 1.424(3) . ?
O1 C2 1.427(3) . ?
O2 C5 1.416(3) . ?
O2 C4 1.429(3) . ?
O3 C8 1.424(4) . ?
O3 C9 1.430(3) . ?
O4 C10 1.421(3) . ?
O4 C11 1.427(3) . ?
O5 C14 1.417(4) . ?
O5 C15 1.425(4) . ?
O6 C17 1.415(4) . ?
O6 C16 1.419(4) . ?
N1 C12 1.468(4) . ?
N1 C1 1.468(4) . ?
N1 C13 1.480(4) . ?
N2 C7 1.471(4) . ?
N2 C18 1.472(4) . ?
N2 C6 1.481(4) . ?
C1 C2 1.505(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.496(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.504(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.492(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.503(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.484(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.504(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Rb2 O8 2.8306(18) . ?
Rb2 O10 2.8587(19) . ?
Rb2 O9 2.8625(18) . ?
Rb2 O7 2.8852(18) . ?
Rb2 O12 2.9397(18) . ?
Rb2 O11 2.9982(18) . ?
Rb2 N3 3.032(2) . ?
Rb2 N4 3.054(2) . ?
Rb2 C20 3.575(3) . ?
Rb2 C28 3.589(3) . ?
Rb2 C21 3.628(3) . ?
Rb2 C26 3.650(3) . ?
O7 C21 1.430(3) . ?
O7 C20 1.435(3) . ?
O8 C23 1.421(3) . ?
O8 C22 1.425(3) . ?
O9 C27 1.420(3) . ?
O9 C26 1.423(3) . ?
O10 C29 1.416(3) . ?
O10 C28 1.430(3) . ?
O11 C33 1.421(3) . ?
O11 C32 1.422(4) . ?
O12 C35 1.420(3) . ?
O12 C34 1.435(3) . ?
N3 C19 1.470(4) . ?
N3 C30 1.473(4) . ?
N3 C31 1.480(3) . ?
N4 C36 1.470(4) . ?
N4 C24 1.471(4) . ?
N4 C25 1.479(4) . ?
C19 C20 1.504(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.494(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.514(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.508(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.498(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.505(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.507(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.487(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O13 C37 1.435(4) . ?
O13 H13 0.8400 . ?
C37 C38 1.502(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
I1 C39 2.158(3) . ?
I2 C44 2.162(3) . ?
F1 C39 1.344(3) . ?
F2 C39 1.351(3) . ?
F3 C40 1.346(3) . ?
F4 C40 1.346(3) . ?
F5 C41 1.342(3) . ?
F6 C41 1.347(3) . ?
F7 C42 1.342(3) . ?
F8 C42 1.345(3) . ?
F9 C43 1.343(3) . ?
F10 C43 1.348(3) . ?
F11 C44 1.345(3) . ?
F12 C44 1.345(3) . ?
C39 C40 1.545(3) . ?
C40 C41 1.548(4) . ?
C41 C42 1.555(3) . ?
C42 C43 1.552(3) . ?
C43 C44 1.536(3) . ?
I3 C45 2.160(3) . ?
I4 C50 2.154(3) . ?
F13 C45 1.343(3) . ?
F14 C45 1.351(3) . ?
F15 C46 1.347(3) . ?
F16 C46 1.348(3) . ?
F17 C47 1.337(3) . ?
F18 C47 1.343(3) . ?
F19 C48 1.340(3) . ?
F20 C48 1.338(3) . ?
F21 C49 1.343(3) . ?
F22 C49 1.346(3) . ?
F23 C50 1.355(3) . ?
F24 C50 1.338(3) . ?
C45 C46 1.541(4) . ?
C46 C47 1.552(4) . ?
C47 C48 1.564(4) . ?
C48 C49 1.556(3) . ?
C49 C50 1.536(4) . ?
I5A C51A 2.154(3) . ?
F25A C51A 1.348(3) . ?
F26A C51A 1.347(3) . ?
F27A C52A 1.351(3) . ?
F28A C52A 1.347(3) . ?
F29A C53A 1.343(2) . ?
F30A C53A 1.348(2) . ?
C51A C52A 1.549(3) . ?
C52A C53A 1.565(3) . ?
C53A C54 1.564(3) . ?
I5B C51B 2.098(8) . ?
F25B C51B 1.342(4) . ?
F26B C51B 1.342(4) . ?
F27B C52B 1.347(4) . ?
F28B C52B 1.346(4) . ?
F29B C53B 1.345(4) . ?
F30B C53B 1.344(4) . ?
C51B C52B 1.558(4) . ?
C52B C53B 1.561(4) . ?
C53B C54 1.552(4) . ?
I6 C56 2.159(3) . ?
F31 C54 1.343(3) . ?
F32 C54 1.340(3) . ?
F33 C55 1.343(3) . ?
F34 C55 1.345(3) . ?
F35 C56 1.344(3) . ?
F36 C56 1.353(3) . ?
C54 C55 1.558(3) . ?
C55 C56 1.540(4) . ?

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
O6 Rb1 O4 121.26(6) . . ?
O6 Rb1 O5 60.30(6) . . ?
O4 Rb1 O5 98.68(6) . . ?
O6 Rb1 O2 95.43(6) . . ?
O4 Rb1 O2 138.92(6) . . ?
O5 Rb1 O2 116.57(6) . . ?
O6 Rb1 O1 135.40(6) . . ?
O4 Rb1 O1 97.94(5) . . ?
O5 Rb1 O1 95.99(5) . . ?
O2 Rb1 O1 59.91(5) . . ?
O6 Rb1 O3 99.80(6) . . ?
O4 Rb1 O3 59.95(6) . . ?
O5 Rb1 O3 139.74(6) . . ?
O2 Rb1 O3 98.83(5) . . ?
O1 Rb1 O3 119.17(5) . . ?
O6 Rb1 N2 60.84(7) . . ?
O4 Rb1 N2 119.89(6) . . ?
O5 Rb1 N2 120.22(7) . . ?
O2 Rb1 N2 60.28(6) . . ?
O1 Rb1 N2 119.05(6) . . ?
O3 Rb1 N2 60.85(6) . . ?
O6 Rb1 N1 120.18(7) . . ?
O4 Rb1 N1 60.10(6) . . ?
O5 Rb1 N1 60.72(6) . . ?
O2 Rb1 N1 118.92(6) . . ?
O1 Rb1 N1 60.02(6) . . ?
O3 Rb1 N1 118.93(6) . . ?
N2 Rb1 N1 178.91(7) . . ?
O6 Rb1 C16 20.93(8) . . ?
O4 Rb1 C16 122.04(7) . . ?
O5 Rb1 C16 40.56(7) . . ?
O2 Rb1 C16 98.90(7) . . ?
O1 Rb1 C16 120.06(8) . . ?
O3 Rb1 C16 119.23(8) . . ?
N2 Rb1 C16 79.68(8) . . ?
N1 Rb1 C16 101.27(8) . . ?
O6 Rb1 C15 40.55(8) . . ?
O4 Rb1 C15 102.86(7) . . ?
O5 Rb1 C15 21.10(7) . . ?
O2 Rb1 C15 117.69(8) . . ?
O1 Rb1 C15 115.38(7) . . ?
O3 Rb1 C15 124.30(7) . . ?
N2 Rb1 C15 101.38(8) . . ?
N1 Rb1 C15 79.63(8) . . ?
C16 Rb1 C15 23.47(8) . . ?
O6 Rb1 C3 118.57(6) . . ?
O4 Rb1 C3 118.26(6) . . ?
O5 Rb1 C3 97.66(6) . . ?
O2 Rb1 C3 40.71(6) . . ?
O1 Rb1 C3 21.16(6) . . ?
O3 Rb1 C3 122.29(6) . . ?
N2 Rb1 C3 100.99(7) . . ?
N1 Rb1 C3 78.21(6) . . ?
C16 Rb1 C3 108.41(8) . . ?
C15 Rb1 C3 112.52(8) . . ?
O6 Rb1 C9 102.48(7) . . ?
O4 Rb1 C9 40.52(6) . . ?
O5 Rb1 C9 122.81(6) . . ?
O2 Rb1 C9 119.25(6) . . ?
O1 Rb1 C9 121.79(6) . . ?
O3 Rb1 C9 21.38(6) . . ?
N2 Rb1 C9 79.37(7) . . ?
N1 Rb1 C9 100.62(7) . . ?
C16 Rb1 C9 117.37(8) . . ?
C15 Rb1 C9 113.09(8) . . ?
C3 Rb1 C9 133.30(7) . . ?
C3 O1 C2 110.8(2) . . ?
C3 O1 Rb1 111.80(15) . . ?
C2 O1 Rb1 117.31(15) . . ?
C5 O2 C4 111.0(2) . . ?
C5 O2 Rb1 115.30(16) . . ?
C4 O2 Rb1 114.93(15) . . ?
C8 O3 C9 111.1(2) . . ?
C8 O3 Rb1 112.96(18) . . ?
C9 O3 Rb1 110.57(15) . . ?
C10 O4 C11 111.8(2) . . ?
C10 O4 Rb1 116.10(16) . . ?
C11 O4 Rb1 118.33(16) . . ?
C14 O5 C15 111.8(2) . . ?
C14 O5 Rb1 116.15(17) . . ?
C15 O5 Rb1 112.73(19) . . ?
C17 O6 C16 112.4(3) . . ?
C17 O6 Rb1 116.65(19) . . ?
C16 O6 Rb1 113.41(18) . . ?
C12 N1 C1 110.3(2) . . ?
C12 N1 C13 110.7(2) . . ?
C1 N1 C13 110.3(2) . . ?
C12 N1 Rb1 108.72(16) . . ?
C1 N1 Rb1 109.11(15) . . ?
C13 N1 Rb1 107.64(17) . . ?
C7 N2 C18 110.1(3) . . ?
C7 N2 C6 110.2(3) . . ?
C18 N2 C6 110.4(3) . . ?
C7 N2 Rb1 108.74(18) . . ?
C18 N2 Rb1 107.81(19) . . ?
C6 N2 Rb1 109.56(17) . . ?
N1 C1 C2 114.5(2) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
O1 C2 C1 109.8(2) . . ?
O1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 C4 109.9(2) . . ?
O1 C3 Rb1 47.04(11) . . ?
C4 C3 Rb1 80.01(15) . . ?
O1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
Rb1 C3 H3A 87.6 . . ?
O1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
Rb1 C3 H3B 156.3 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 109.7(2) . . ?
O2 C4 Rb1 44.62(11) . . ?
C3 C4 Rb1 76.59(14) . . ?
O2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
Rb1 C4 H4A 94.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
Rb1 C4 H4B 151.6 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C6 108.4(3) . . ?
O2 C5 Rb1 44.49(12) . . ?
C6 C5 Rb1 80.92(16) . . ?
O2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
Rb1 C5 H5A 154.2 . . ?
O2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
Rb1 C5 H5B 88.4 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C5 114.0(3) . . ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 114.9(3) . . ?
N2 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 C7 109.4(3) . . ?
O3 C8 Rb1 46.35(13) . . ?
C7 C8 Rb1 80.00(17) . . ?
O3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
Rb1 C8 H8A 155.7 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
Rb1 C8 H8B 88.0 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C10 110.2(2) . . ?
O3 C9 Rb1 48.05(12) . . ?
C10 C9 Rb1 79.23(15) . . ?
O3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
Rb1 C9 H9A 87.5 . . ?
O3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
Rb1 C9 H9B 157.1 . . ?
H9A C9 H9B 108.1 . . ?
O4 C10 C9 109.9(2) . . ?
O4 C10 Rb1 43.70(12) . . ?
C9 C10 Rb1 77.40(15) . . ?
O4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
Rb1 C10 H10A 95.1 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
Rb1 C10 H10B 150.7 . . ?
H10A C10 H10B 108.2 . . ?
O4 C11 C12 109.3(2) . . ?
O4 C11 Rb1 42.04(12) . . ?
C12 C11 Rb1 79.64(16) . . ?
O4 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
Rb1 C11 H11A 150.3 . . ?
O4 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
Rb1 C11 H11B 93.7 . . ?
H11A C11 H11B 108.3 . . ?
N1 C12 C11 114.5(2) . . ?
N1 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 C14 114.4(3) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 C13 109.1(2) . . ?
O5 C14 Rb1 43.77(13) . . ?
C13 C14 Rb1 80.28(16) . . ?
O5 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
Rb1 C14 H14A 152.9 . . ?
O5 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
Rb1 C14 H14B 90.5 . . ?
H14A C14 H14B 108.3 . . ?
O5 C15 C16 109.3(3) . . ?
O5 C15 Rb1 46.17(14) . . ?
C16 C15 Rb1 78.08(18) . . ?
O5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
Rb1 C15 H15A 90.3 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
Rb1 C15 H15B 154.8 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 C15 109.7(3) . . ?
O6 C16 Rb1 45.66(13) . . ?
C15 C16 Rb1 78.46(19) . . ?
O6 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
Rb1 C16 H16A 91.0 . . ?
O6 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
Rb1 C16 H16B 154.1 . . ?
H16A C16 H16B 108.2 . . ?
O6 C17 C18 109.4(3) . . ?
O6 C17 Rb1 43.36(14) . . ?
C18 C17 Rb1 79.77(17) . . ?
O6 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
Rb1 C17 H17A 152.0 . . ?
O6 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
Rb1 C17 H17B 92.0 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 114.5(3) . . ?
N2 C18 Rb1 50.16(14) . . ?
C17 C18 Rb1 76.89(17) . . ?
N2 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
Rb1 C18 H18A 155.9 . . ?
N2 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
Rb1 C18 H18B 92.0 . . ?
H18A C18 H18B 107.6 . . ?
O8 Rb2 O10 131.69(5) . . ?
O8 Rb2 O9 105.17(5) . . ?
O10 Rb2 O9 61.06(5) . . ?
O8 Rb2 O7 61.00(5) . . ?
O10 Rb2 O7 107.54(5) . . ?
O9 Rb2 O7 151.27(5) . . ?
O8 Rb2 O12 93.54(5) . . ?
O10 Rb2 O12 130.31(5) . . ?
O9 Rb2 O12 91.81(5) . . ?
O7 Rb2 O12 113.05(5) . . ?
O8 Rb2 O11 132.48(5) . . ?
O10 Rb2 O11 92.46(5) . . ?
O9 Rb2 O11 112.67(5) . . ?
O7 Rb2 O11 93.22(5) . . ?
O12 Rb2 O11 58.57(5) . . ?
O8 Rb2 N3 122.45(6) . . ?
O10 Rb2 N3 61.48(6) . . ?
O9 Rb2 N3 120.95(6) . . ?
O7 Rb2 N3 62.06(6) . . ?
O12 Rb2 N3 115.71(6) . . ?
O11 Rb2 N3 57.97(6) . . ?
O8 Rb2 N4 60.13(6) . . ?
O10 Rb2 N4 120.87(6) . . ?
O9 Rb2 N4 60.41(6) . . ?
O7 Rb2 N4 119.53(6) . . ?
O12 Rb2 N4 59.13(6) . . ?
O11 Rb2 N4 116.86(6) . . ?
N3 Rb2 N4 174.81(6) . . ?
O8 Rb2 C20 79.15(6) . . ?
O10 Rb2 C20 85.41(6) . . ?
O9 Rb2 C20 139.18(6) . . ?
O7 Rb2 C20 22.59(6) . . ?
O12 Rb2 C20 128.82(6) . . ?
O11 Rb2 C20 89.76(6) . . ?
N3 Rb2 C20 43.58(6) . . ?
N4 Rb2 C20 139.27(6) . . ?
O8 Rb2 C28 134.59(6) . . ?
O10 Rb2 C28 22.13(6) . . ?
O9 Rb2 C28 41.27(6) . . ?
O7 Rb2 C28 129.54(6) . . ?
O12 Rb2 C28 112.69(6) . . ?
O11 Rb2 C28 92.87(6) . . ?
N3 Rb2 C28 79.69(7) . . ?
N4 Rb2 C28 101.59(7) . . ?
C20 Rb2 C28 107.53(7) . . ?
O8 Rb2 C21 41.09(6) . . ?
O10 Rb2 C21 112.81(6) . . ?
O9 Rb2 C21 133.73(6) . . ?
O7 Rb2 C21 21.78(5) . . ?
O12 Rb2 C21 115.60(6) . . ?
O11 Rb2 C21 113.41(6) . . ?
N3 Rb2 C21 81.39(6) . . ?
N4 Rb2 C21 101.17(6) . . ?
C20 Rb2 C21 38.14(6) . . ?
C28 Rb2 C21 131.68(7) . . ?
O8 Rb2 C26 84.50(6) . . ?
O10 Rb2 C26 78.24(6) . . ?
O9 Rb2 C26 21.12(6) . . ?
O7 Rb2 C26 139.05(6) . . ?
O12 Rb2 C26 88.82(6) . . ?
O11 Rb2 C26 127.49(6) . . ?
N3 Rb2 C26 139.71(7) . . ?
N4 Rb2 C26 42.83(6) . . ?
C20 Rb2 C26 139.38(7) . . ?
C28 Rb2 C26 60.91(7) . . ?
C21 Rb2 C26 117.84(7) . . ?
C21 O7 C20 110.5(2) . . ?
C21 O7 Rb2 109.75(14) . . ?
C20 O7 Rb2 106.83(15) . . ?
C23 O8 C22 112.4(2) . . ?
C23 O8 Rb2 120.56(15) . . ?
C22 O8 Rb2 114.79(14) . . ?
C27 O9 C26 112.9(2) . . ?
C27 O9 Rb2 112.88(16) . . ?
C26 O9 Rb2 112.41(16) . . ?
C29 O10 C28 111.9(2) . . ?
C29 O10 Rb2 115.74(16) . . ?
C28 O10 Rb2 109.00(15) . . ?
C33 O11 C32 111.5(2) . . ?
C33 O11 Rb2 113.28(15) . . ?
C32 O11 Rb2 115.46(15) . . ?
C35 O12 C34 110.8(2) . . ?
C35 O12 Rb2 116.47(15) . . ?
C34 O12 Rb2 113.39(16) . . ?
C19 N3 C30 110.4(2) . . ?
C19 N3 C31 109.9(2) . . ?
C30 N3 C31 110.3(2) . . ?
C19 N3 Rb2 107.25(15) . . ?
C30 N3 Rb2 105.09(15) . . ?
C31 N3 Rb2 113.69(16) . . ?
C36 N4 C24 110.6(2) . . ?
C36 N4 C25 110.1(2) . . ?
C24 N4 C25 109.8(2) . . ?
C36 N4 Rb2 110.58(16) . . ?
C24 N4 Rb2 107.09(16) . . ?
C25 N4 Rb2 108.56(16) . . ?
N3 C19 C20 114.7(2) . . ?
N3 C19 Rb2 50.72(12) . . ?
C20 C19 Rb2 72.01(14) . . ?
N3 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
Rb2 C19 H19A 98.9 . . ?
N3 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
Rb2 C19 H19B 151.3 . . ?
H19A C19 H19B 107.6 . . ?
O7 C20 C19 110.0(2) . . ?
O7 C20 Rb2 50.57(12) . . ?
C19 C20 Rb2 84.41(15) . . ?
O7 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
Rb2 C20 H20A 79.1 . . ?
O7 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
Rb2 C20 H20B 159.8 . . ?
H20A C20 H20B 108.2 . . ?
O7 C21 C22 110.9(2) . . ?
O7 C21 Rb2 48.47(11) . . ?
C22 C21 Rb2 79.56(14) . . ?
O7 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
Rb2 C21 H21A 157.4 . . ?
O7 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
Rb2 C21 H21B 87.2 . . ?
H21A C21 H21B 108.1 . . ?
O8 C22 C21 109.6(2) . . ?
O8 C22 Rb2 44.53(11) . . ?
C21 C22 Rb2 76.80(14) . . ?
O8 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
Rb2 C22 H22A 151.6 . . ?
O8 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
Rb2 C22 H22B 94.4 . . ?
H22A C22 H22B 108.2 . . ?
O8 C23 C24 109.5(2) . . ?
O8 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
O8 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N4 C24 C23 114.8(2) . . ?
N4 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
N4 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
N4 C25 C26 114.3(2) . . ?
N4 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N4 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O9 C26 C25 108.4(2) . . ?
O9 C26 Rb2 46.47(12) . . ?
C25 C26 Rb2 83.70(15) . . ?
O9 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
Rb2 C26 H26A 83.3 . . ?
O9 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
Rb2 C26 H26B 156.4 . . ?
H26A C26 H26B 108.4 . . ?
O9 C27 C28 108.8(2) . . ?
O9 C27 Rb2 46.16(12) . . ?
C28 C27 Rb2 75.55(15) . . ?
O9 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
Rb2 C27 H27A 153.6 . . ?
O9 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
Rb2 C27 H27B 93.0 . . ?
H27A C27 H27B 108.3 . . ?
O10 C28 C27 109.3(2) . . ?
O10 C28 Rb2 48.87(12) . . ?
C27 C28 Rb2 80.61(16) . . ?
O10 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
Rb2 C28 H28A 158.6 . . ?
O10 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
Rb2 C28 H28B 84.3 . . ?
H28A C28 H28B 108.3 . . ?
O10 C29 C30 109.7(2) . . ?
O10 C29 Rb2 44.09(12) . . ?
C30 C29 Rb2 78.22(15) . . ?
O10 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
Rb2 C29 H29A 93.3 . . ?
O10 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
Rb2 C29 H29B 151.9 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 C29 114.6(2) . . ?
N3 C30 Rb2 52.31(12) . . ?
C29 C30 Rb2 78.31(15) . . ?
N3 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
Rb2 C30 H30A 87.3 . . ?
N3 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
Rb2 C30 H30B 159.7 . . ?
H30A C30 H30B 107.6 . . ?
N3 C31 C32 113.0(2) . . ?
N3 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N3 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O11 C32 C31 108.6(2) . . ?
O11 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O11 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O11 C33 C34 110.1(2) . . ?
O11 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O11 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O12 C34 C33 110.9(2) . . ?
O12 C34 Rb2 46.04(12) . . ?
C33 C34 Rb2 80.27(16) . . ?
O12 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
Rb2 C34 H34A 154.7 . . ?
O12 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
Rb2 C34 H34B 89.4 . . ?
H34A C34 H34B 108.1 . . ?
O12 C35 C36 109.5(2) . . ?
O12 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O12 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N4 C36 C35 113.9(2) . . ?
N4 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 O13 H13 109.5 . . ?
O13 C37 C38 112.3(3) . . ?
O13 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O13 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 C39 F2 107.2(2) . . ?
F1 C39 C40 109.3(2) . . ?
F2 C39 C40 108.4(2) . . ?
F1 C39 I1 110.18(16) . . ?
F2 C39 I1 111.05(16) . . ?
C40 C39 I1 110.60(16) . . ?
F4 C40 F3 108.5(2) . . ?
F4 C40 C39 107.9(2) . . ?
F3 C40 C39 108.0(2) . . ?
F4 C40 C41 108.9(2) . . ?
F3 C40 C41 107.6(2) . . ?
C39 C40 C41 115.8(2) . . ?
F5 C41 F6 108.4(2) . . ?
F5 C41 C40 109.3(2) . . ?
F6 C41 C40 107.7(2) . . ?
F5 C41 C42 107.7(2) . . ?
F6 C41 C42 109.0(2) . . ?
C40 C41 C42 114.5(2) . . ?
F7 C42 F8 108.86(19) . . ?
F7 C42 C43 108.77(19) . . ?
F8 C42 C43 107.42(19) . . ?
F7 C42 C41 107.99(19) . . ?
F8 C42 C41 108.29(19) . . ?
C43 C42 C41 115.4(2) . . ?
F9 C43 F10 108.0(2) . . ?
F9 C43 C44 108.4(2) . . ?
F10 C43 C44 107.7(2) . . ?
F9 C43 C42 107.8(2) . . ?
F10 C43 C42 108.5(2) . . ?
C44 C43 C42 116.2(2) . . ?
F11 C44 F12 107.1(2) . . ?
F11 C44 C43 109.0(2) . . ?
F12 C44 C43 109.4(2) . . ?
F11 C44 I2 110.52(17) . . ?
F12 C44 I2 109.83(17) . . ?
C43 C44 I2 110.87(16) . . ?
F13 C45 F14 107.3(2) . . ?
F13 C45 C46 109.1(2) . . ?
F14 C45 C46 108.3(2) . . ?
F13 C45 I3 110.12(17) . . ?
F14 C45 I3 108.90(18) . . ?
C46 C45 I3 113.00(17) . . ?
F15 C46 F16 109.3(2) . . ?
F15 C46 C45 107.7(2) . . ?
F16 C46 C45 107.8(2) . . ?
F15 C46 C47 107.9(2) . . ?
F16 C46 C47 107.4(2) . . ?
C45 C46 C47 116.6(2) . . ?
F17 C47 F18 108.1(2) . . ?
F17 C47 C46 109.3(2) . . ?
F18 C47 C46 108.4(2) . . ?
F17 C47 C48 107.8(2) . . ?
F18 C47 C48 109.4(2) . . ?
C46 C47 C48 113.7(2) . . ?
F20 C48 F19 108.2(2) . . ?
F20 C48 C49 109.2(2) . . ?
F19 C48 C49 108.0(2) . . ?
F20 C48 C47 108.3(2) . . ?
F19 C48 C47 108.8(2) . . ?
C49 C48 C47 114.1(2) . . ?
F21 C49 F22 108.6(2) . . ?
F21 C49 C50 108.5(2) . . ?
F22 C49 C50 108.3(2) . . ?
F21 C49 C48 108.2(2) . . ?
F22 C49 C48 107.6(2) . . ?
C50 C49 C48 115.6(2) . . ?
F24 C50 F23 107.1(2) . . ?
F24 C50 C49 108.9(2) . . ?
F23 C50 C49 108.3(2) . . ?
F24 C50 I4 109.20(17) . . ?
F23 C50 I4 109.68(17) . . ?
C49 C50 I4 113.42(17) . . ?
F26A C51A F25A 108.2(2) . . ?
F26A C51A C52A 108.2(2) . . ?
F25A C51A C52A 108.0(2) . . ?
F26A C51A I5A 110.16(18) . . ?
F25A C51A I5A 109.06(17) . . ?
C52A C51A I5A 113.10(18) . . ?
F28A C52A F27A 107.9(3) . . ?
F28A C52A C51A 106.2(2) . . ?
F27A C52A C51A 109.2(4) . . ?
F28A C52A C53A 109.0(2) . . ?
F27A C52A C53A 107.7(6) . . ?
C51A C52A C53A 116.7(2) . . ?
F29A C53A F30A 107.8(2) . . ?
F29A C53A C54 108.03(18) . . ?
F30A C53A C54 109.00(19) . . ?
F29A C53A C52A 106.93(19) . . ?
F30A C53A C52A 108.41(18) . . ?
C54 C53A C52A 116.4(2) . . ?
F26B C51B F25B 109.4(7) . . ?
F26B C51B C52B 109.6(14) . . ?
F25B C51B C52B 99.4(16) . . ?
F26B C51B I5B 115.7(8) . . ?
F25B C51B I5B 115.1(9) . . ?
C52B C51B I5B 106.2(5) . . ?
F28B C52B F27B 108.0(7) . . ?
F28B C52B C51B 120.2(13) . . ?
F27B C52B C51B 104(5) . . ?
F28B C52B C53B 101.7(13) . . ?
F27B C52B C53B 109(6) . . ?
C51B C52B C53B 113.5(6) . . ?
F30B C53B F29B 108.7(7) . . ?
F30B C53B C54 104.6(11) . . ?
F29B C53B C54 90.0(13) . . ?
F30B C53B C52B 120.0(14) . . ?
F29B C53B C52B 114.7(15) . . ?
C54 C53B C52B 114.4(6) . . ?
F32 C54 F31 108.3(2) . . ?
F32 C54 C53B 91.4(6) . . ?
F31 C54 C53B 119.4(6) . . ?
F32 C54 C55 108.0(2) . . ?
F31 C54 C55 109.6(2) . . ?
C53B C54 C55 117.5(4) . . ?
F32 C54 C53A 110.20(19) . . ?
F31 C54 C53A 107.6(2) . . ?
C53B C54 C53A 19.2(6) . . ?
C55 C54 C53A 113.0(2) . . ?
F33 C55 F34 108.4(2) . . ?
F33 C55 C56 108.9(2) . . ?
F34 C55 C56 107.8(2) . . ?
F33 C55 C54 107.4(2) . . ?
F34 C55 C54 108.5(2) . . ?
C56 C55 C54 115.7(2) . . ?
F35 C56 F36 107.3(2) . . ?
F35 C56 C55 109.0(2) . . ?
F36 C56 C55 108.0(2) . . ?
F35 C56 I6 109.38(17) . . ?
F36 C56 I6 111.13(17) . . ?
C55 C56 I6 111.89(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Rb1 O1 C3 42.85(19) . . . . ?
O4 Rb1 O1 C3 -164.58(16) . . . . ?
O5 Rb1 O1 C3 95.75(16) . . . . ?
O2 Rb1 O1 C3 -21.57(15) . . . . ?
O3 Rb1 O1 C3 -104.66(16) . . . . ?
N2 Rb1 O1 C3 -33.82(18) . . . . ?
N1 Rb1 O1 C3 146.83(18) . . . . ?
C16 Rb1 O1 C3 61.03(18) . . . . ?
C15 Rb1 O1 C3 87.07(17) . . . . ?
C9 Rb1 O1 C3 -129.33(16) . . . . ?
O6 Rb1 O1 C2 -86.74(19) . . . . ?
O4 Rb1 O1 C2 65.83(18) . . . . ?
O5 Rb1 O1 C2 -33.84(18) . . . . ?
O2 Rb1 O1 C2 -151.16(19) . . . . ?
O3 Rb1 O1 C2 125.75(18) . . . . ?
N2 Rb1 O1 C2 -163.41(18) . . . . ?
N1 Rb1 O1 C2 17.24(17) . . . . ?
C16 Rb1 O1 C2 -68.6(2) . . . . ?
C15 Rb1 O1 C2 -42.5(2) . . . . ?
C3 Rb1 O1 C2 -129.6(3) . . . . ?
C9 Rb1 O1 C2 101.08(18) . . . . ?
O6 Rb1 O2 C5 75.8(2) . . . . ?
O4 Rb1 O2 C5 -78.6(2) . . . . ?
O5 Rb1 O2 C5 135.24(19) . . . . ?
O1 Rb1 O2 C5 -143.7(2) . . . . ?
O3 Rb1 O2 C5 -25.0(2) . . . . ?
N2 Rb1 O2 C5 23.99(19) . . . . ?
N1 Rb1 O2 C5 -155.16(19) . . . . ?
C16 Rb1 O2 C5 96.6(2) . . . . ?
C15 Rb1 O2 C5 111.5(2) . . . . ?
C3 Rb1 O2 C5 -155.4(2) . . . . ?
C9 Rb1 O2 C5 -31.8(2) . . . . ?
O6 Rb1 O2 C4 -153.18(17) . . . . ?
O4 Rb1 O2 C4 52.4(2) . . . . ?
O5 Rb1 O2 C4 -93.77(18) . . . . ?
O1 Rb1 O2 C4 -12.69(16) . . . . ?
O3 Rb1 O2 C4 106.00(17) . . . . ?
N2 Rb1 O2 C4 154.98(19) . . . . ?
N1 Rb1 O2 C4 -24.17(19) . . . . ?
C16 Rb1 O2 C4 -132.37(18) . . . . ?
C15 Rb1 O2 C4 -117.48(18) . . . . ?
C3 Rb1 O2 C4 -24.43(16) . . . . ?
C9 Rb1 O2 C4 99.24(18) . . . . ?
O6 Rb1 O3 C8 -26.0(2) . . . . ?
O4 Rb1 O3 C8 -146.5(2) . . . . ?
O5 Rb1 O3 C8 -80.9(2) . . . . ?
O2 Rb1 O3 C8 71.2(2) . . . . ?
O1 Rb1 O3 C8 131.53(19) . . . . ?
N2 Rb1 O3 C8 22.5(2) . . . . ?
N1 Rb1 O3 C8 -158.68(19) . . . . ?
C16 Rb1 O3 C8 -34.3(2) . . . . ?
C15 Rb1 O3 C8 -61.3(2) . . . . ?
C3 Rb1 O3 C8 107.1(2) . . . . ?
C9 Rb1 O3 C8 -125.2(3) . . . . ?
O6 Rb1 O3 C9 99.23(18) . . . . ?
O4 Rb1 O3 C9 -21.33(16) . . . . ?
O5 Rb1 O3 C9 44.3(2) . . . . ?
O2 Rb1 O3 C9 -163.64(17) . . . . ?
O1 Rb1 O3 C9 -103.27(17) . . . . ?
N2 Rb1 O3 C9 147.74(19) . . . . ?
N1 Rb1 O3 C9 -33.48(19) . . . . ?
C16 Rb1 O3 C9 90.92(19) . . . . ?
C15 Rb1 O3 C9 63.88(19) . . . . ?
C3 Rb1 O3 C9 -127.67(17) . . . . ?
O6 Rb1 O4 C10 -95.56(19) . . . . ?
O5 Rb1 O4 C10 -155.98(18) . . . . ?
O2 Rb1 O4 C10 54.3(2) . . . . ?
O1 Rb1 O4 C10 106.68(18) . . . . ?
O3 Rb1 O4 C10 -12.52(17) . . . . ?
N2 Rb1 O4 C10 -23.5(2) . . . . ?
N1 Rb1 O4 C10 155.2(2) . . . . ?
C16 Rb1 O4 C10 -120.18(19) . . . . ?
C15 Rb1 O4 C10 -134.92(19) . . . . ?
C3 Rb1 O4 C10 100.42(19) . . . . ?
C9 Rb1 O4 C10 -24.29(17) . . . . ?
O6 Rb1 O4 C11 127.31(18) . . . . ?
O5 Rb1 O4 C11 66.88(19) . . . . ?
O2 Rb1 O4 C11 -82.8(2) . . . . ?
O1 Rb1 O4 C11 -30.46(19) . . . . ?
O3 Rb1 O4 C11 -149.7(2) . . . . ?
N2 Rb1 O4 C11 -160.67(18) . . . . ?
N1 Rb1 O4 C11 18.07(18) . . . . ?
C16 Rb1 O4 C11 102.69(19) . . . . ?
C15 Rb1 O4 C11 87.95(19) . . . . ?
C3 Rb1 O4 C11 -36.7(2) . . . . ?
C9 Rb1 O4 C11 -161.4(2) . . . . ?
O6 Rb1 O5 C14 -148.8(2) . . . . ?
O4 Rb1 O5 C14 -27.7(2) . . . . ?
O2 Rb1 O5 C14 130.60(19) . . . . ?
O1 Rb1 O5 C14 71.4(2) . . . . ?
O3 Rb1 O5 C14 -80.5(2) . . . . ?
N2 Rb1 O5 C14 -159.89(19) . . . . ?
N1 Rb1 O5 C14 20.76(19) . . . . ?
C16 Rb1 O5 C14 -158.0(2) . . . . ?
C15 Rb1 O5 C14 -130.9(3) . . . . ?
C3 Rb1 O5 C14 92.6(2) . . . . ?
C9 Rb1 O5 C14 -62.9(2) . . . . ?
O6 Rb1 O5 C15 -17.9(2) . . . . ?
O4 Rb1 O5 C15 103.3(2) . . . . ?
O2 Rb1 O5 C15 -98.5(2) . . . . ?
O1 Rb1 O5 C15 -157.7(2) . . . . ?
O3 Rb1 O5 C15 50.4(2) . . . . ?
N2 Rb1 O5 C15 -29.0(2) . . . . ?
N1 Rb1 O5 C15 151.7(2) . . . . ?
C16 Rb1 O5 C15 -27.0(2) . . . . ?
C3 Rb1 O5 C15 -136.5(2) . . . . ?
C9 Rb1 O5 C15 68.0(2) . . . . ?
O4 Rb1 O6 C17 128.4(2) . . . . ?
O5 Rb1 O6 C17 -149.9(2) . . . . ?
O2 Rb1 O6 C17 -32.3(2) . . . . ?
O1 Rb1 O6 C17 -83.9(2) . . . . ?
O3 Rb1 O6 C17 67.7(2) . . . . ?
N2 Rb1 O6 C17 19.2(2) . . . . ?
N1 Rb1 O6 C17 -160.4(2) . . . . ?
C16 Rb1 O6 C17 -133.0(3) . . . . ?
C15 Rb1 O6 C17 -159.6(3) . . . . ?
C3 Rb1 O6 C17 -67.7(2) . . . . ?
C9 Rb1 O6 C17 89.3(2) . . . . ?
O4 Rb1 O6 C16 -98.6(2) . . . . ?
O5 Rb1 O6 C16 -16.8(2) . . . . ?
O2 Rb1 O6 C16 100.7(2) . . . . ?
O1 Rb1 O6 C16 49.1(2) . . . . ?
O3 Rb1 O6 C16 -159.3(2) . . . . ?
N2 Rb1 O6 C16 152.2(2) . . . . ?
N1 Rb1 O6 C16 -27.4(2) . . . . ?
C15 Rb1 O6 C16 -26.6(2) . . . . ?
C3 Rb1 O6 C16 65.3(2) . . . . ?
C9 Rb1 O6 C16 -137.7(2) . . . . ?
O6 Rb1 N1 C12 -97.08(19) . . . . ?
O4 Rb1 N1 C12 13.89(17) . . . . ?
O5 Rb1 N1 C12 -107.58(19) . . . . ?
O2 Rb1 N1 C12 146.40(17) . . . . ?
O1 Rb1 N1 C12 134.9(2) . . . . ?
O3 Rb1 N1 C12 26.0(2) . . . . ?
N2 Rb1 N1 C12 104(4) . . . . ?
C16 Rb1 N1 C12 -106.73(19) . . . . ?
C15 Rb1 N1 C12 -97.58(19) . . . . ?
C3 Rb1 N1 C12 146.57(19) . . . . ?
C9 Rb1 N1 C12 14.22(19) . . . . ?
O6 Rb1 N1 C1 142.58(18) . . . . ?
O4 Rb1 N1 C1 -106.45(19) . . . . ?
O5 Rb1 N1 C1 132.1(2) . . . . ?
O2 Rb1 N1 C1 26.1(2) . . . . ?
O1 Rb1 N1 C1 14.59(17) . . . . ?
O3 Rb1 N1 C1 -94.31(19) . . . . ?
N2 Rb1 N1 C1 -17(4) . . . . ?
C16 Rb1 N1 C1 132.93(19) . . . . ?
C15 Rb1 N1 C1 142.1(2) . . . . ?
C3 Rb1 N1 C1 26.23(18) . . . . ?
C9 Rb1 N1 C1 -106.12(19) . . . . ?
O6 Rb1 N1 C13 22.8(2) . . . . ?
O4 Rb1 N1 C13 133.8(2) . . . . ?
O5 Rb1 N1 C13 12.34(17) . . . . ?
O2 Rb1 N1 C13 -93.68(19) . . . . ?
O1 Rb1 N1 C13 -105.15(19) . . . . ?
O3 Rb1 N1 C13 145.94(17) . . . . ?
N2 Rb1 N1 C13 -136(4) . . . . ?
C16 Rb1 N1 C13 13.2(2) . . . . ?
C15 Rb1 N1 C13 22.33(19) . . . . ?
C3 Rb1 N1 C13 -93.51(19) . . . . ?
C9 Rb1 N1 C13 134.14(18) . . . . ?
O6 Rb1 N2 C7 132.7(2) . . . . ?
O4 Rb1 N2 C7 21.3(2) . . . . ?
O5 Rb1 N2 C7 143.7(2) . . . . ?
O2 Rb1 N2 C7 -111.0(2) . . . . ?
O1 Rb1 N2 C7 -98.8(2) . . . . ?
O3 Rb1 N2 C7 10.4(2) . . . . ?
N1 Rb1 N2 C7 -68(4) . . . . ?
C16 Rb1 N2 C7 142.5(2) . . . . ?
C15 Rb1 N2 C7 133.5(2) . . . . ?
C3 Rb1 N2 C7 -110.6(2) . . . . ?
C9 Rb1 N2 C7 21.8(2) . . . . ?
O6 Rb1 N2 C18 13.36(18) . . . . ?
O4 Rb1 N2 C18 -98.0(2) . . . . ?
O5 Rb1 N2 C18 24.4(2) . . . . ?
O2 Rb1 N2 C18 129.7(2) . . . . ?
O1 Rb1 N2 C18 141.88(18) . . . . ?
O3 Rb1 N2 C18 -108.9(2) . . . . ?
N1 Rb1 N2 C18 173(16) . . . . ?
C16 Rb1 N2 C18 23.1(2) . . . . ?
C15 Rb1 N2 C18 14.2(2) . . . . ?
C3 Rb1 N2 C18 130.07(19) . . . . ?
C9 Rb1 N2 C18 -97.5(2) . . . . ?
O6 Rb1 N2 C6 -106.8(2) . . . . ?
O4 Rb1 N2 C6 141.9(2) . . . . ?
O5 Rb1 N2 C6 -95.7(2) . . . . ?
O2 Rb1 N2 C6 9.6(2) . . . . ?
O1 Rb1 N2 C6 21.8(2) . . . . ?
O3 Rb1 N2 C6 130.9(2) . . . . ?
N1 Rb1 N2 C6 53(4) . . . . ?
C16 Rb1 N2 C6 -97.0(2) . . . . ?
C15 Rb1 N2 C6 -106.0(2) . . . . ?
C3 Rb1 N2 C6 10.0(2) . . . . ?
C9 Rb1 N2 C6 142.4(2) . . . . ?
C12 N1 C1 C2 -165.3(2) . . . . ?
C13 N1 C1 C2 72.1(3) . . . . ?
Rb1 N1 C1 C2 -46.0(3) . . . . ?
C3 O1 C2 C1 -177.1(2) . . . . ?
Rb1 O1 C2 C1 -47.1(3) . . . . ?
N1 C1 C2 O1 64.5(3) . . . . ?
C2 O1 C3 C4 -173.2(2) . . . . ?
Rb1 O1 C3 C4 53.9(2) . . . . ?
C2 O1 C3 Rb1 132.9(2) . . . . ?
O6 Rb1 C3 O1 -147.06(15) . . . . ?
O4 Rb1 C3 O1 17.39(18) . . . . ?
O5 Rb1 C3 O1 -86.80(16) . . . . ?
O2 Rb1 C3 O1 150.8(2) . . . . ?
O3 Rb1 C3 O1 87.95(17) . . . . ?
N2 Rb1 C3 O1 150.29(16) . . . . ?
N1 Rb1 C3 O1 -28.96(16) . . . . ?
C16 Rb1 C3 O1 -127.06(16) . . . . ?
C15 Rb1 C3 O1 -102.37(17) . . . . ?
C9 Rb1 C3 O1 64.59(18) . . . . ?
O6 Rb1 C3 C4 83.44(17) . . . . ?
O4 Rb1 C3 C4 -112.10(15) . . . . ?
O5 Rb1 C3 C4 143.71(16) . . . . ?
O2 Rb1 C3 C4 21.32(14) . . . . ?
O1 Rb1 C3 C4 -129.5(3) . . . . ?
O3 Rb1 C3 C4 -41.54(18) . . . . ?
N2 Rb1 C3 C4 20.79(17) . . . . ?
N1 Rb1 C3 C4 -158.45(17) . . . . ?
C16 Rb1 C3 C4 103.45(16) . . . . ?
C15 Rb1 C3 C4 128.14(16) . . . . ?
C9 Rb1 C3 C4 -64.90(18) . . . . ?
C5 O2 C4 C3 177.6(2) . . . . ?
Rb1 O2 C4 C3 44.5(3) . . . . ?
C5 O2 C4 Rb1 133.1(3) . . . . ?
O1 C3 C4 O2 -67.3(3) . . . . ?
Rb1 C3 C4 O2 -30.43(18) . . . . ?
O1 C3 C4 Rb1 -36.91(17) . . . . ?
O6 Rb1 C4 O2 29.33(19) . . . . ?
O4 Rb1 C4 O2 -140.85(16) . . . . ?
O5 Rb1 C4 O2 96.46(17) . . . . ?
O1 Rb1 C4 O2 162.8(2) . . . . ?
O3 Rb1 C4 O2 -78.02(17) . . . . ?
N2 Rb1 C4 O2 -21.97(17) . . . . ?
N1 Rb1 C4 O2 158.66(17) . . . . ?
C16 Rb1 C4 O2 52.02(19) . . . . ?
C15 Rb1 C4 O2 74.32(19) . . . . ?
C3 Rb1 C4 O2 137.2(3) . . . . ?
C9 Rb1 C4 O2 -92.62(18) . . . . ?
O6 Rb1 C4 C3 -107.91(16) . . . . ?
O4 Rb1 C4 C3 81.91(17) . . . . ?
O5 Rb1 C4 C3 -40.78(17) . . . . ?
O2 Rb1 C4 C3 -137.2(3) . . . . ?
O1 Rb1 C4 C3 25.61(14) . . . . ?
O3 Rb1 C4 C3 144.74(15) . . . . ?
N2 Rb1 C4 C3 -159.21(17) . . . . ?
N1 Rb1 C4 C3 21.42(16) . . . . ?
C16 Rb1 C4 C3 -85.22(17) . . . . ?
C15 Rb1 C4 C3 -62.92(18) . . . . ?
C9 Rb1 C4 C3 130.14(15) . . . . ?
C4 O2 C5 C6 172.4(2) . . . . ?
Rb1 O2 C5 C6 -54.8(3) . . . . ?
C4 O2 C5 Rb1 -132.9(2) . . . . ?
O6 Rb1 C5 O2 -105.16(19) . . . . ?
O4 Rb1 C5 O2 120.66(18) . . . . ?
O5 Rb1 C5 O2 -55.0(2) . . . . ?
O1 Rb1 C5 O2 31.77(18) . . . . ?
O3 Rb1 C5 O2 155.0(2) . . . . ?
N2 Rb1 C5 O2 -148.4(2) . . . . ?
N1 Rb1 C5 O2 32.4(2) . . . . ?
C16 Rb1 C5 O2 -86.9(2) . . . . ?
C15 Rb1 C5 O2 -80.1(2) . . . . ?
C3 Rb1 C5 O2 18.34(17) . . . . ?
C9 Rb1 C5 O2 152.04(19) . . . . ?
O6 Rb1 C5 C6 23.14(19) . . . . ?
O4 Rb1 C5 C6 -111.04(19) . . . . ?
O5 Rb1 C5 C6 73.3(2) . . . . ?
O2 Rb1 C5 C6 128.3(3) . . . . ?
O1 Rb1 C5 C6 160.1(2) . . . . ?
O3 Rb1 C5 C6 -76.75(19) . . . . ?
N2 Rb1 C5 C6 -20.08(18) . . . . ?
N1 Rb1 C5 C6 160.74(17) . . . . ?
C16 Rb1 C5 C6 41.4(2) . . . . ?
C15 Rb1 C5 C6 48.2(2) . . . . ?
C3 Rb1 C5 C6 146.6(2) . . . . ?
C9 Rb1 C5 C6 -79.7(2) . . . . ?
C7 N2 C6 C5 78.0(3) . . . . ?
C18 N2 C6 C5 -160.2(3) . . . . ?
Rb1 N2 C6 C5 -41.6(3) . . . . ?
O2 C5 C6 N2 66.4(4) . . . . ?
Rb1 C5 C6 N2 31.0(2) . . . . ?
C18 N2 C7 C8 74.6(4) . . . . ?
C6 N2 C7 C8 -163.4(3) . . . . ?
Rb1 N2 C7 C8 -43.3(4) . . . . ?
C9 O3 C8 C7 -178.7(3) . . . . ?
Rb1 O3 C8 C7 -53.7(3) . . . . ?
C9 O3 C8 Rb1 -124.9(2) . . . . ?
N2 C7 C8 O3 68.7(4) . . . . ?
N2 C7 C8 Rb1 32.4(3) . . . . ?
O6 Rb1 C8 O3 154.1(2) . . . . ?
O4 Rb1 C8 O3 29.25(19) . . . . ?
O5 Rb1 C8 O3 119.76(19) . . . . ?
O2 Rb1 C8 O3 -110.66(19) . . . . ?
O1 Rb1 C8 O3 -60.5(2) . . . . ?
N2 Rb1 C8 O3 -150.1(3) . . . . ?
N1 Rb1 C8 O3 28.3(3) . . . . ?
C16 Rb1 C8 O3 149.88(19) . . . . ?
C15 Rb1 C8 O3 128.19(19) . . . . ?
C3 Rb1 C8 O3 -86.9(2) . . . . ?
C9 Rb1 C8 O3 29.54(16) . . . . ?
O6 Rb1 C8 C7 -76.4(2) . . . . ?
O4 Rb1 C8 C7 158.7(2) . . . . ?
O5 Rb1 C8 C7 -110.8(2) . . . . ?
O2 Rb1 C8 C7 18.8(2) . . . . ?
O1 Rb1 C8 C7 68.9(2) . . . . ?
O3 Rb1 C8 C7 129.5(3) . . . . ?
N2 Rb1 C8 C7 -20.7(2) . . . . ?
N1 Rb1 C8 C7 157.7(2) . . . . ?
C16 Rb1 C8 C7 -80.7(2) . . . . ?
C15 Rb1 C8 C7 -102.4(2) . . . . ?
C3 Rb1 C8 C7 42.6(3) . . . . ?
C9 Rb1 C8 C7 159.0(3) . . . . ?
C8 O3 C9 C10 179.5(3) . . . . ?
Rb1 O3 C9 C10 53.3(3) . . . . ?
C8 O3 C9 Rb1 126.2(3) . . . . ?
O6 Rb1 C9 O3 -84.99(17) . . . . ?
O4 Rb1 C9 O3 151.0(2) . . . . ?
O5 Rb1 C9 O3 -147.54(16) . . . . ?
O2 Rb1 C9 O3 18.60(19) . . . . ?
O1 Rb1 C9 O3 89.39(18) . . . . ?
N2 Rb1 C9 O3 -28.31(17) . . . . ?
N1 Rb1 C9 O3 150.58(17) . . . . ?
C16 Rb1 C9 O3 -100.71(18) . . . . ?
C15 Rb1 C9 O3 -126.26(17) . . . . ?
C3 Rb1 C9 O3 66.8(2) . . . . ?
O6 Rb1 C9 C10 144.97(16) . . . . ?
O4 Rb1 C9 C10 20.98(15) . . . . ?
O5 Rb1 C9 C10 82.43(17) . . . . ?
O2 Rb1 C9 C10 -111.43(16) . . . . ?
O1 Rb1 C9 C10 -40.64(18) . . . . ?
O3 Rb1 C9 C10 -130.0(3) . . . . ?
N2 Rb1 C9 C10 -158.34(17) . . . . ?
N1 Rb1 C9 C10 20.55(17) . . . . ?
C16 Rb1 C9 C10 129.26(17) . . . . ?
C15 Rb1 C9 C10 103.71(17) . . . . ?
C3 Rb1 C9 C10 -63.19(19) . . . . ?
C11 O4 C10 C9 -175.8(2) . . . . ?
Rb1 O4 C10 C9 44.4(3) . . . . ?
C11 O4 C10 Rb1 139.9(3) . . . . ?
O3 C9 C10 O4 -67.0(3) . . . . ?
Rb1 C9 C10 O4 -29.67(18) . . . . ?
O3 C9 C10 Rb1 -37.35(19) . . . . ?
O6 Rb1 C10 O4 96.80(19) . . . . ?
O5 Rb1 C10 O4 26.8(2) . . . . ?
O2 Rb1 C10 O4 -139.29(17) . . . . ?
O1 Rb1 C10 O4 -77.00(18) . . . . ?
O3 Rb1 C10 O4 163.2(2) . . . . ?
N2 Rb1 C10 O4 159.34(18) . . . . ?
N1 Rb1 C10 O4 -21.76(18) . . . . ?
C16 Rb1 C10 O4 73.5(2) . . . . ?
C15 Rb1 C10 O4 50.5(2) . . . . ?
C3 Rb1 C10 O4 -90.92(19) . . . . ?
C9 Rb1 C10 O4 137.6(3) . . . . ?
O6 Rb1 C10 C9 -40.84(18) . . . . ?
O4 Rb1 C10 C9 -137.6(3) . . . . ?
O5 Rb1 C10 C9 -110.81(16) . . . . ?
O2 Rb1 C10 C9 83.06(17) . . . . ?
O1 Rb1 C10 C9 145.35(16) . . . . ?
O3 Rb1 C10 C9 25.52(14) . . . . ?
N2 Rb1 C10 C9 21.70(17) . . . . ?
N1 Rb1 C10 C9 -159.40(17) . . . . ?
C16 Rb1 C10 C9 -64.12(19) . . . . ?
C15 Rb1 C10 C9 -87.15(17) . . . . ?
C3 Rb1 C10 C9 131.43(16) . . . . ?
C10 O4 C11 C12 173.3(2) . . . . ?
Rb1 O4 C11 C12 -47.8(3) . . . . ?
C10 O4 C11 Rb1 -138.9(3) . . . . ?
O6 Rb1 C11 O4 -65.2(2) . . . . ?
O5 Rb1 C11 O4 -114.60(18) . . . . ?
O2 Rb1 C11 O4 116.88(18) . . . . ?
O1 Rb1 C11 O4 149.45(19) . . . . ?
O3 Rb1 C11 O4 26.64(17) . . . . ?
N2 Rb1 C11 O4 25.5(2) . . . . ?
N1 Rb1 C11 O4 -156.2(2) . . . . ?
C16 Rb1 C11 O4 -90.2(2) . . . . ?
C15 Rb1 C11 O4 -96.30(19) . . . . ?
C3 Rb1 C11 O4 147.43(18) . . . . ?
C9 Rb1 C11 O4 13.91(17) . . . . ?
O6 Rb1 C11 C12 69.5(2) . . . . ?
O4 Rb1 C11 C12 134.7(3) . . . . ?
O5 Rb1 C11 C12 20.11(18) . . . . ?
O2 Rb1 C11 C12 -108.42(18) . . . . ?
O1 Rb1 C11 C12 -75.84(17) . . . . ?
O3 Rb1 C11 C12 161.35(18) . . . . ?
N2 Rb1 C11 C12 160.16(16) . . . . ?
N1 Rb1 C11 C12 -21.45(16) . . . . ?
C16 Rb1 C11 C12 44.5(2) . . . . ?
C15 Rb1 C11 C12 38.40(19) . . . . ?
C3 Rb1 C11 C12 -77.87(18) . . . . ?
C9 Rb1 C11 C12 148.6(2) . . . . ?
C1 N1 C12 C11 74.5(3) . . . . ?
C13 N1 C12 C11 -163.1(3) . . . . ?
Rb1 N1 C12 C11 -45.1(3) . . . . ?
O4 C11 C12 N1 63.8(3) . . . . ?
Rb1 C11 C12 N1 33.6(2) . . . . ?
C12 N1 C13 C14 74.0(3) . . . . ?
C1 N1 C13 C14 -163.6(3) . . . . ?
Rb1 N1 C13 C14 -44.6(3) . . . . ?
C15 O5 C14 C13 176.9(3) . . . . ?
Rb1 O5 C14 C13 -51.8(3) . . . . ?
C15 O5 C14 Rb1 -131.3(3) . . . . ?
N1 C13 C14 O5 67.2(4) . . . . ?
N1 C13 C14 Rb1 33.8(2) . . . . ?
O6 Rb1 C14 O5 27.41(19) . . . . ?
O4 Rb1 C14 O5 152.3(2) . . . . ?
O2 Rb1 C14 O5 -59.9(2) . . . . ?
O1 Rb1 C14 O5 -109.5(2) . . . . ?
O3 Rb1 C14 O5 119.58(19) . . . . ?
N2 Rb1 C14 O5 26.7(3) . . . . ?
N1 Rb1 C14 O5 -152.7(2) . . . . ?
C16 Rb1 C14 O5 16.44(19) . . . . ?
C15 Rb1 C14 O5 26.66(19) . . . . ?
C3 Rb1 C14 O5 -90.2(2) . . . . ?
C9 Rb1 C14 O5 126.09(19) . . . . ?
O6 Rb1 C14 C13 158.5(2) . . . . ?
O4 Rb1 C14 C13 -76.57(19) . . . . ?
O5 Rb1 C14 C13 131.1(3) . . . . ?
O2 Rb1 C14 C13 71.2(2) . . . . ?
O1 Rb1 C14 C13 21.58(19) . . . . ?
O3 Rb1 C14 C13 -109.30(19) . . . . ?
N2 Rb1 C14 C13 157.87(17) . . . . ?
N1 Rb1 C14 C13 -21.54(17) . . . . ?
C16 Rb1 C14 C13 147.6(2) . . . . ?
C15 Rb1 C14 C13 157.8(3) . . . . ?
C3 Rb1 C14 C13 40.9(2) . . . . ?
C9 Rb1 C14 C13 -102.78(19) . . . . ?
C14 O5 C15 C16 -176.7(3) . . . . ?
Rb1 O5 C15 C16 50.3(4) . . . . ?
C14 O5 C15 Rb1 133.1(3) . . . . ?
O6 Rb1 C15 O5 155.8(3) . . . . ?
O4 Rb1 C15 O5 -80.7(2) . . . . ?
O2 Rb1 C15 O5 92.5(2) . . . . ?
O1 Rb1 C15 O5 24.7(2) . . . . ?
O3 Rb1 C15 O5 -142.94(19) . . . . ?
N2 Rb1 C15 O5 154.7(2) . . . . ?
N1 Rb1 C15 O5 -24.9(2) . . . . ?
C16 Rb1 C15 O5 132.1(4) . . . . ?
C3 Rb1 C15 O5 47.6(2) . . . . ?
C9 Rb1 C15 O5 -122.1(2) . . . . ?
O6 Rb1 C15 C16 23.7(2) . . . . ?
O4 Rb1 C15 C16 147.2(2) . . . . ?
O5 Rb1 C15 C16 -132.1(4) . . . . ?
O2 Rb1 C15 C16 -39.6(2) . . . . ?
O1 Rb1 C15 C16 -107.4(2) . . . . ?
O3 Rb1 C15 C16 85.0(2) . . . . ?
N2 Rb1 C15 C16 22.6(2) . . . . ?
N1 Rb1 C15 C16 -156.9(2) . . . . ?
C3 Rb1 C15 C16 -84.5(2) . . . . ?
C9 Rb1 C15 C16 105.8(2) . . . . ?
C17 O6 C16 C15 -175.4(3) . . . . ?
Rb1 O6 C16 C15 49.6(3) . . . . ?
C17 O6 C16 Rb1 135.0(3) . . . . ?
O5 C15 C16 O6 -68.3(4) . . . . ?
Rb1 C15 C16 O6 -33.8(2) . . . . ?
O5 C15 C16 Rb1 -34.6(2) . . . . ?
O4 Rb1 C16 O6 94.4(2) . . . . ?
O5 Rb1 C16 O6 157.2(3) . . . . ?
O2 Rb1 C16 O6 -81.9(2) . . . . ?
O1 Rb1 C16 O6 -142.18(19) . . . . ?
O3 Rb1 C16 O6 23.5(2) . . . . ?
N2 Rb1 C16 O6 -24.5(2) . . . . ?
N1 Rb1 C16 O6 156.1(2) . . . . ?
C15 Rb1 C16 O6 133.0(4) . . . . ?
C3 Rb1 C16 O6 -122.7(2) . . . . ?
C9 Rb1 C16 O6 47.7(2) . . . . ?
O6 Rb1 C16 C15 -133.0(4) . . . . ?
O4 Rb1 C16 C15 -38.5(3) . . . . ?
O5 Rb1 C16 C15 24.3(2) . . . . ?
O2 Rb1 C16 C15 145.1(2) . . . . ?
O1 Rb1 C16 C15 84.9(2) . . . . ?
O3 Rb1 C16 C15 -109.5(2) . . . . ?
N2 Rb1 C16 C15 -157.4(2) . . . . ?
N1 Rb1 C16 C15 23.1(2) . . . . ?
C3 Rb1 C16 C15 104.3(2) . . . . ?
C9 Rb1 C16 C15 -85.2(2) . . . . ?
C16 O6 C17 C18 176.9(3) . . . . ?
Rb1 O6 C17 C18 -49.6(3) . . . . ?
C16 O6 C17 Rb1 -133.5(3) . . . . ?
O4 Rb1 C17 O6 -64.4(2) . . . . ?
O5 Rb1 C17 O6 26.5(2) . . . . ?
O2 Rb1 C17 O6 147.1(2) . . . . ?
O1 Rb1 C17 O6 114.2(2) . . . . ?
O3 Rb1 C17 O6 -114.2(2) . . . . ?
N2 Rb1 C17 O6 -154.8(3) . . . . ?
N1 Rb1 C17 O6 26.0(3) . . . . ?
C16 Rb1 C17 O6 25.5(2) . . . . ?
C15 Rb1 C17 O6 15.2(2) . . . . ?
C3 Rb1 C17 O6 120.4(2) . . . . ?
C9 Rb1 C17 O6 -95.0(2) . . . . ?
O6 Rb1 C17 C18 133.1(3) . . . . ?
O4 Rb1 C17 C18 68.7(2) . . . . ?
O5 Rb1 C17 C18 159.6(2) . . . . ?
O2 Rb1 C17 C18 -79.75(19) . . . . ?
O1 Rb1 C17 C18 -112.71(19) . . . . ?
O3 Rb1 C17 C18 18.9(2) . . . . ?
N2 Rb1 C17 C18 -21.67(18) . . . . ?
N1 Rb1 C17 C18 159.16(17) . . . . ?
C16 Rb1 C17 C18 158.6(3) . . . . ?
C15 Rb1 C17 C18 148.3(2) . . . . ?
C3 Rb1 C17 C18 -106.5(2) . . . . ?
C9 Rb1 C17 C18 38.1(2) . . . . ?
C7 N2 C18 C17 -163.6(3) . . . . ?
C6 N2 C18 C17 74.5(3) . . . . ?
Rb1 N2 C18 C17 -45.2(3) . . . . ?
C7 N2 C18 Rb1 -118.5(3) . . . . ?
C6 N2 C18 Rb1 119.6(3) . . . . ?
O6 C17 C18 N2 66.1(4) . . . . ?
Rb1 C17 C18 N2 34.0(2) . . . . ?
O6 C17 C18 Rb1 32.1(2) . . . . ?
O6 Rb1 C18 N2 -161.6(2) . . . . ?
O4 Rb1 C18 N2 95.0(2) . . . . ?
O5 Rb1 C18 N2 -158.76(19) . . . . ?
O2 Rb1 C18 N2 -43.68(19) . . . . ?
O1 Rb1 C18 N2 -49.8(2) . . . . ?
O3 Rb1 C18 N2 61.66(19) . . . . ?
N1 Rb1 C18 N2 -179.62(19) . . . . ?
C16 Rb1 C18 N2 -153.4(2) . . . . ?
C15 Rb1 C18 N2 -165.9(2) . . . . ?
C3 Rb1 C18 N2 -55.6(2) . . . . ?
C9 Rb1 C18 N2 79.1(2) . . . . ?
O6 Rb1 C18 C17 -23.04(17) . . . . ?
O4 Rb1 C18 C17 -126.52(18) . . . . ?
O5 Rb1 C18 C17 -20.2(2) . . . . ?
O2 Rb1 C18 C17 94.8(2) . . . . ?
O1 Rb1 C18 C17 88.7(2) . . . . ?
O3 Rb1 C18 C17 -159.8(2) . . . . ?
N2 Rb1 C18 C17 138.5(3) . . . . ?
N1 Rb1 C18 C17 -41.1(3) . . . . ?
C16 Rb1 C18 C17 -14.89(19) . . . . ?
C15 Rb1 C18 C17 -27.4(2) . . . . ?
C3 Rb1 C18 C17 82.9(2) . . . . ?
C9 Rb1 C18 C17 -142.4(2) . . . . ?
O8 Rb2 O7 C21 20.73(15) . . . . ?
O10 Rb2 O7 C21 -107.76(15) . . . . ?
O9 Rb2 O7 C21 -46.4(2) . . . . ?
O12 Rb2 O7 C21 101.57(15) . . . . ?
O11 Rb2 O7 C21 158.64(15) . . . . ?
N3 Rb2 O7 C21 -150.49(17) . . . . ?
N4 Rb2 O7 C21 35.14(17) . . . . ?
C20 Rb2 O7 C21 -119.8(2) . . . . ?
C28 Rb2 O7 C21 -104.96(16) . . . . ?
C26 Rb2 O7 C21 -15.57(19) . . . . ?
O8 Rb2 O7 C20 140.50(16) . . . . ?
O10 Rb2 O7 C20 12.02(16) . . . . ?
O9 Rb2 O7 C20 73.37(19) . . . . ?
O12 Rb2 O7 C20 -138.66(14) . . . . ?
O11 Rb2 O7 C20 -81.59(15) . . . . ?
N3 Rb2 O7 C20 -30.72(14) . . . . ?
N4 Rb2 O7 C20 154.91(14) . . . . ?
C28 Rb2 O7 C20 14.81(17) . . . . ?
C21 Rb2 O7 C20 119.8(2) . . . . ?
C26 Rb2 O7 C20 104.20(16) . . . . ?
O10 Rb2 O8 C23 -119.26(17) . . . . ?
O9 Rb2 O8 C23 -54.73(18) . . . . ?
O7 Rb2 O8 C23 152.59(19) . . . . ?
O12 Rb2 O8 C23 38.12(17) . . . . ?
O11 Rb2 O8 C23 87.44(18) . . . . ?
N3 Rb2 O8 C23 161.78(16) . . . . ?
N4 Rb2 O8 C23 -12.95(16) . . . . ?
C20 Rb2 O8 C23 167.00(18) . . . . ?
C28 Rb2 O8 C23 -89.01(19) . . . . ?
C21 Rb2 O8 C23 164.1(2) . . . . ?
C26 Rb2 O8 C23 -50.36(17) . . . . ?
O10 Rb2 O8 C22 101.28(16) . . . . ?
O9 Rb2 O8 C22 165.81(16) . . . . ?
O7 Rb2 O8 C22 13.13(15) . . . . ?
O12 Rb2 O8 C22 -101.34(16) . . . . ?
O11 Rb2 O8 C22 -52.02(18) . . . . ?
N3 Rb2 O8 C22 22.32(18) . . . . ?
N4 Rb2 O8 C22 -152.41(18) . . . . ?
C20 Rb2 O8 C22 27.54(16) . . . . ?
C28 Rb2 O8 C22 131.53(16) . . . . ?
C21 Rb2 O8 C22 24.66(15) . . . . ?
C26 Rb2 O8 C22 170.19(17) . . . . ?
O8 Rb2 O9 C27 -116.93(18) . . . . ?
O10 Rb2 O9 C27 12.67(17) . . . . ?
O7 Rb2 O9 C27 -60.3(2) . . . . ?
O12 Rb2 O9 C27 148.90(18) . . . . ?
O11 Rb2 O9 C27 92.42(18) . . . . ?
N3 Rb2 O9 C27 27.23(19) . . . . ?
N4 Rb2 O9 C27 -158.56(19) . . . . ?
C20 Rb2 O9 C27 -26.0(2) . . . . ?
C28 Rb2 O9 C27 25.61(17) . . . . ?
C21 Rb2 O9 C27 -82.15(19) . . . . ?
C26 Rb2 O9 C27 -129.1(3) . . . . ?
O8 Rb2 O9 C26 12.15(18) . . . . ?
O10 Rb2 O9 C26 141.76(18) . . . . ?
O7 Rb2 O9 C26 68.8(2) . . . . ?
O12 Rb2 O9 C26 -82.01(17) . . . . ?
O11 Rb2 O9 C26 -138.49(16) . . . . ?
N3 Rb2 O9 C26 156.32(16) . . . . ?
N4 Rb2 O9 C26 -29.48(16) . . . . ?
C20 Rb2 O9 C26 103.04(18) . . . . ?
C28 Rb2 O9 C26 154.7(2) . . . . ?
C21 Rb2 O9 C26 46.93(19) . . . . ?
O8 Rb2 O10 C29 -125.03(17) . . . . ?
O9 Rb2 O10 C29 150.25(19) . . . . ?
O7 Rb2 O10 C29 -58.57(18) . . . . ?
O12 Rb2 O10 C29 85.20(18) . . . . ?
O11 Rb2 O10 C29 35.59(17) . . . . ?
N3 Rb2 O10 C29 -15.54(16) . . . . ?
N4 Rb2 O10 C29 159.13(17) . . . . ?
C20 Rb2 O10 C29 -53.97(17) . . . . ?
C28 Rb2 O10 C29 127.2(3) . . . . ?
C21 Rb2 O10 C29 -81.12(18) . . . . ?
C26 Rb2 O10 C29 163.42(18) . . . . ?
O8 Rb2 O10 C28 107.80(16) . . . . ?
O9 Rb2 O10 C28 23.08(15) . . . . ?
O7 Rb2 O10 C28 174.26(16) . . . . ?
O12 Rb2 O10 C28 -41.97(18) . . . . ?
O11 Rb2 O10 C28 -91.57(16) . . . . ?
N3 Rb2 O10 C28 -142.71(17) . . . . ?
N4 Rb2 O10 C28 31.96(18) . . . . ?
C20 Rb2 O10 C28 178.87(17) . . . . ?
C21 Rb2 O10 C28 151.72(16) . . . . ?
C26 Rb2 O10 C28 36.25(16) . . . . ?
O8 Rb2 O11 C33 -47.1(2) . . . . ?
O10 Rb2 O11 C33 152.53(18) . . . . ?
O9 Rb2 O11 C33 93.00(19) . . . . ?
O7 Rb2 O11 C33 -99.74(19) . . . . ?
O12 Rb2 O11 C33 15.42(18) . . . . ?
N3 Rb2 O11 C33 -153.7(2) . . . . ?
N4 Rb2 O11 C33 25.8(2) . . . . ?
C20 Rb2 O11 C33 -122.08(19) . . . . ?
C28 Rb2 O11 C33 130.38(19) . . . . ?
C21 Rb2 O11 C33 -91.27(19) . . . . ?
C26 Rb2 O11 C33 75.5(2) . . . . ?
O8 Rb2 O11 C32 83.16(19) . . . . ?
O10 Rb2 O11 C32 -77.22(18) . . . . ?
O9 Rb2 O11 C32 -136.75(18) . . . . ?
O7 Rb2 O11 C32 30.51(18) . . . . ?
O12 Rb2 O11 C32 145.67(19) . . . . ?
N3 Rb2 O11 C32 -23.42(18) . . . . ?
N4 Rb2 O11 C32 156.10(18) . . . . ?
C20 Rb2 O11 C32 8.17(18) . . . . ?
C28 Rb2 O11 C32 -99.37(18) . . . . ?
C21 Rb2 O11 C32 38.98(19) . . . . ?
C26 Rb2 O11 C32 -154.27(18) . . . . ?
O8 Rb2 O12 C35 -71.90(18) . . . . ?
O10 Rb2 O12 C35 85.97(19) . . . . ?
O9 Rb2 O12 C35 33.42(18) . . . . ?
O7 Rb2 O12 C35 -131.80(17) . . . . ?
O11 Rb2 O12 C35 149.06(19) . . . . ?
N3 Rb2 O12 C35 159.32(17) . . . . ?
N4 Rb2 O12 C35 -20.10(17) . . . . ?
C20 Rb2 O12 C35 -150.81(17) . . . . ?
C28 Rb2 O12 C35 70.12(19) . . . . ?
C21 Rb2 O12 C35 -108.03(18) . . . . ?
C26 Rb2 O12 C35 12.51(18) . . . . ?
O8 Rb2 O12 C34 157.70(18) . . . . ?
O10 Rb2 O12 C34 -44.4(2) . . . . ?
O9 Rb2 O12 C34 -96.98(19) . . . . ?
O7 Rb2 O12 C34 97.80(19) . . . . ?
O11 Rb2 O12 C34 18.66(18) . . . . ?
N3 Rb2 O12 C34 28.9(2) . . . . ?
N4 Rb2 O12 C34 -150.5(2) . . . . ?
C20 Rb2 O12 C34 78.8(2) . . . . ?
C28 Rb2 O12 C34 -60.28(19) . . . . ?
C21 Rb2 O12 C34 121.57(18) . . . . ?
C26 Rb2 O12 C34 -117.89(19) . . . . ?
O8 Rb2 N3 C19 -11.23(19) . . . . ?
O10 Rb2 N3 C19 -134.70(18) . . . . ?
O9 Rb2 N3 C19 -149.20(16) . . . . ?
O7 Rb2 N3 C19 -2.13(16) . . . . ?
O12 Rb2 N3 C19 101.55(17) . . . . ?
O11 Rb2 N3 C19 111.88(18) . . . . ?
N4 Rb2 N3 C19 107.1(7) . . . . ?
C20 Rb2 N3 C19 -18.67(16) . . . . ?
C28 Rb2 N3 C19 -148.12(18) . . . . ?
C21 Rb2 N3 C19 -12.79(17) . . . . ?
C26 Rb2 N3 C19 -136.27(17) . . . . ?
O8 Rb2 N3 C30 106.26(16) . . . . ?
O10 Rb2 N3 C30 -17.21(15) . . . . ?
O9 Rb2 N3 C30 -31.71(18) . . . . ?
O7 Rb2 N3 C30 115.36(17) . . . . ?
O12 Rb2 N3 C30 -140.96(15) . . . . ?
O11 Rb2 N3 C30 -130.63(18) . . . . ?
N4 Rb2 N3 C30 -135.4(7) . . . . ?
C20 Rb2 N3 C30 98.82(18) . . . . ?
C28 Rb2 N3 C30 -30.62(16) . . . . ?
C21 Rb2 N3 C30 104.71(17) . . . . ?
C26 Rb2 N3 C30 -18.8(2) . . . . ?
O8 Rb2 N3 C31 -132.98(18) . . . . ?
O10 Rb2 N3 C31 103.6(2) . . . . ?
O9 Rb2 N3 C31 89.05(19) . . . . ?
O7 Rb2 N3 C31 -123.9(2) . . . . ?
O12 Rb2 N3 C31 -20.2(2) . . . . ?
O11 Rb2 N3 C31 -9.87(17) . . . . ?
N4 Rb2 N3 C31 -14.6(8) . . . . ?
C20 Rb2 N3 C31 -140.4(2) . . . . ?
C28 Rb2 N3 C31 90.14(19) . . . . ?
C21 Rb2 N3 C31 -134.53(19) . . . . ?
C26 Rb2 N3 C31 102.0(2) . . . . ?
O8 Rb2 N4 C36 102.54(19) . . . . ?
O10 Rb2 N4 C36 -134.08(17) . . . . ?
O9 Rb2 N4 C36 -125.1(2) . . . . ?
O7 Rb2 N4 C36 88.01(19) . . . . ?
O12 Rb2 N4 C36 -12.69(17) . . . . ?
O11 Rb2 N4 C36 -23.1(2) . . . . ?
N3 Rb2 N4 C36 -18.5(8) . . . . ?
C20 Rb2 N4 C36 102.46(19) . . . . ?
C28 Rb2 N4 C36 -122.33(18) . . . . ?
C21 Rb2 N4 C36 100.58(18) . . . . ?
C26 Rb2 N4 C36 -140.3(2) . . . . ?
O8 Rb2 N4 C24 -18.04(15) . . . . ?
O10 Rb2 N4 C24 105.34(17) . . . . ?
O9 Rb2 N4 C24 114.27(17) . . . . ?
O7 Rb2 N4 C24 -32.58(18) . . . . ?
O12 Rb2 N4 C24 -133.28(18) . . . . ?
O11 Rb2 N4 C24 -143.64(16) . . . . ?
N3 Rb2 N4 C24 -139.1(7) . . . . ?
C20 Rb2 N4 C24 -18.1(2) . . . . ?
C28 Rb2 N4 C24 117.09(17) . . . . ?
C21 Rb2 N4 C24 -20.01(17) . . . . ?
C26 Rb2 N4 C24 99.15(19) . . . . ?
O8 Rb2 N4 C25 -136.54(19) . . . . ?
O10 Rb2 N4 C25 -13.16(19) . . . . ?
O9 Rb2 N4 C25 -4.22(16) . . . . ?
O7 Rb2 N4 C25 -151.08(17) . . . . ?
O12 Rb2 N4 C25 108.22(19) . . . . ?
O11 Rb2 N4 C25 97.86(18) . . . . ?
N3 Rb2 N4 C25 102.4(7) . . . . ?
C20 Rb2 N4 C25 -136.62(17) . . . . ?
C28 Rb2 N4 C25 -1.41(18) . . . . ?
C21 Rb2 N4 C25 -138.50(17) . . . . ?
C26 Rb2 N4 C25 -19.35(17) . . . . ?
C30 N3 C19 C20 -78.7(3) . . . . ?
C31 N3 C19 C20 159.4(2) . . . . ?
Rb2 N3 C19 C20 35.3(3) . . . . ?
C30 N3 C19 Rb2 -114.0(2) . . . . ?
C31 N3 C19 Rb2 124.1(2) . . . . ?
O8 Rb2 C19 N3 170.37(16) . . . . ?
O10 Rb2 C19 N3 39.71(16) . . . . ?
O9 Rb2 C19 N3 41.9(2) . . . . ?
O7 Rb2 C19 N3 177.1(2) . . . . ?
O12 Rb2 C19 N3 -89.71(17) . . . . ?
O11 Rb2 C19 N3 -57.99(16) . . . . ?
N4 Rb2 C19 N3 -166.09(17) . . . . ?
C20 Rb2 C19 N3 146.5(3) . . . . ?
C28 Rb2 C19 N3 31.70(17) . . . . ?
C21 Rb2 C19 N3 165.36(19) . . . . ?
C26 Rb2 C19 N3 71.8(2) . . . . ?
O8 Rb2 C19 C20 23.85(18) . . . . ?
O10 Rb2 C19 C20 -106.81(17) . . . . ?
O9 Rb2 C19 C20 -104.65(17) . . . . ?
O7 Rb2 C19 C20 30.56(15) . . . . ?
O12 Rb2 C19 C20 123.78(16) . . . . ?
O11 Rb2 C19 C20 155.49(18) . . . . ?
N3 Rb2 C19 C20 -146.5(3) . . . . ?
N4 Rb2 C19 C20 47.4(3) . . . . ?
C28 Rb2 C19 C20 -114.82(17) . . . . ?
C21 Rb2 C19 C20 18.84(16) . . . . ?
C26 Rb2 C19 C20 -74.7(2) . . . . ?
C21 O7 C20 C19 -176.3(2) . . . . ?
Rb2 O7 C20 C19 64.4(2) . . . . ?
C21 O7 C20 Rb2 119.3(2) . . . . ?
N3 C19 C20 O7 -72.4(3) . . . . ?
Rb2 C19 C20 O7 -44.40(17) . . . . ?
N3 C19 C20 Rb2 -28.0(2) . . . . ?
O8 Rb2 C20 O7 -34.50(14) . . . . ?
O10 Rb2 C20 O7 -168.51(15) . . . . ?
O9 Rb2 C20 O7 -135.20(14) . . . . ?
O12 Rb2 C20 O7 51.28(17) . . . . ?
O11 Rb2 C20 O7 99.00(15) . . . . ?
N3 Rb2 C20 O7 139.11(19) . . . . ?
N4 Rb2 C20 O7 -34.43(19) . . . . ?
C28 Rb2 C20 O7 -168.07(14) . . . . ?
C21 Rb2 C20 O7 -31.44(13) . . . . ?
C26 Rb2 C20 O7 -102.57(16) . . . . ?
O8 Rb2 C20 C19 -156.14(18) . . . . ?
O10 Rb2 C20 C19 69.85(17) . . . . ?
O9 Rb2 C20 C19 103.16(18) . . . . ?
O7 Rb2 C20 C19 -121.6(2) . . . . ?
O12 Rb2 C20 C19 -70.36(19) . . . . ?
O11 Rb2 C20 C19 -22.63(17) . . . . ?
N3 Rb2 C20 C19 17.47(15) . . . . ?
N4 Rb2 C20 C19 -156.07(15) . . . . ?
C28 Rb2 C20 C19 70.30(18) . . . . ?
C21 Rb2 C20 C19 -153.1(2) . . . . ?
C26 Rb2 C20 C19 135.79(16) . . . . ?
C20 O7 C21 C22 -170.9(2) . . . . ?
Rb2 O7 C21 C22 -53.3(2) . . . . ?
C20 O7 C21 Rb2 -117.5(2) . . . . ?
O8 Rb2 C21 O7 -151.90(19) . . . . ?
O10 Rb2 C21 O7 80.12(16) . . . . ?
O9 Rb2 C21 O7 151.20(14) . . . . ?
O12 Rb2 C21 O7 -88.34(16) . . . . ?
O11 Rb2 C21 O7 -23.34(17) . . . . ?
N3 Rb2 C21 O7 26.11(15) . . . . ?
N4 Rb2 C21 O7 -149.31(15) . . . . ?
C20 Rb2 C21 O7 32.68(14) . . . . ?
C28 Rb2 C21 O7 93.94(16) . . . . ?
C26 Rb2 C21 O7 168.52(14) . . . . ?
O8 Rb2 C21 C22 -21.56(13) . . . . ?
O10 Rb2 C21 C22 -149.54(14) . . . . ?
O9 Rb2 C21 C22 -78.46(16) . . . . ?
O7 Rb2 C21 C22 130.3(2) . . . . ?
O12 Rb2 C21 C22 42.00(16) . . . . ?
O11 Rb2 C21 C22 107.00(14) . . . . ?
N3 Rb2 C21 C22 156.45(15) . . . . ?
N4 Rb2 C21 C22 -18.97(15) . . . . ?
C20 Rb2 C21 C22 163.0(2) . . . . ?
C28 Rb2 C21 C22 -135.71(14) . . . . ?
C26 Rb2 C21 C22 -61.14(16) . . . . ?
C23 O8 C22 C21 172.3(2) . . . . ?
Rb2 O8 C22 C21 -45.0(2) . . . . ?
C23 O8 C22 Rb2 -142.7(2) . . . . ?
O7 C21 C22 O8 68.2(3) . . . . ?
Rb2 C21 C22 O8 30.60(17) . . . . ?
O7 C21 C22 Rb2 37.64(17) . . . . ?
O10 Rb2 C22 O8 -97.64(17) . . . . ?
O9 Rb2 C22 O8 -16.81(18) . . . . ?
O7 Rb2 C22 O8 -162.4(2) . . . . ?
O12 Rb2 C22 O8 80.61(16) . . . . ?
O11 Rb2 C22 O8 138.76(15) . . . . ?
N3 Rb2 C22 O8 -160.79(16) . . . . ?
N4 Rb2 C22 O8 24.17(16) . . . . ?
C20 Rb2 C22 O8 -148.75(18) . . . . ?
C28 Rb2 C22 O8 -70.0(2) . . . . ?
C21 Rb2 C22 O8 -136.9(2) . . . . ?
C26 Rb2 C22 O8 -10.11(17) . . . . ?
O8 Rb2 C22 C21 136.9(2) . . . . ?
O10 Rb2 C22 C21 39.22(17) . . . . ?
O9 Rb2 C22 C21 120.06(14) . . . . ?
O7 Rb2 C22 C21 -25.52(13) . . . . ?
O12 Rb2 C22 C21 -142.53(14) . . . . ?
O11 Rb2 C22 C21 -84.37(15) . . . . ?
N3 Rb2 C22 C21 -23.92(15) . . . . ?
N4 Rb2 C22 C21 161.03(15) . . . . ?
C20 Rb2 C22 C21 -11.89(14) . . . . ?
C28 Rb2 C22 C21 66.84(19) . . . . ?
C26 Rb2 C22 C21 126.75(14) . . . . ?
C22 O8 C23 C24 -177.8(2) . . . . ?
Rb2 O8 C23 C24 41.9(3) . . . . ?
C36 N4 C24 C23 -72.0(3) . . . . ?
C25 N4 C24 C23 166.3(2) . . . . ?
Rb2 N4 C24 C23 48.6(3) . . . . ?
O8 C23 C24 N4 -62.7(3) . . . . ?
C36 N4 C25 C26 157.9(3) . . . . ?
C24 N4 C25 C26 -80.1(3) . . . . ?
Rb2 N4 C25 C26 36.7(3) . . . . ?
C27 O9 C26 C25 -169.4(2) . . . . ?
Rb2 O9 C26 C25 61.6(3) . . . . ?
C27 O9 C26 Rb2 129.1(2) . . . . ?
N4 C25 C26 O9 -68.4(3) . . . . ?
N4 C25 C26 Rb2 -28.5(2) . . . . ?
O8 Rb2 C26 O9 -168.22(17) . . . . ?
O10 Rb2 C26 O9 -33.59(16) . . . . ?
O7 Rb2 C26 O9 -136.88(15) . . . . ?
O12 Rb2 C26 O9 98.11(17) . . . . ?
O11 Rb2 C26 O9 50.41(19) . . . . ?
N3 Rb2 C26 O9 -32.2(2) . . . . ?
N4 Rb2 C26 O9 141.0(2) . . . . ?
C20 Rb2 C26 O9 -101.98(18) . . . . ?
C28 Rb2 C26 O9 -18.82(15) . . . . ?
C21 Rb2 C26 O9 -143.35(16) . . . . ?
O8 Rb2 C26 C25 68.84(18) . . . . ?
O10 Rb2 C26 C25 -156.53(19) . . . . ?
O9 Rb2 C26 C25 -122.9(3) . . . . ?
O7 Rb2 C26 C25 100.18(18) . . . . ?
O12 Rb2 C26 C25 -24.83(18) . . . . ?
O11 Rb2 C26 C25 -72.53(19) . . . . ?
N3 Rb2 C26 C25 -155.12(16) . . . . ?
N4 Rb2 C26 C25 18.05(16) . . . . ?
C20 Rb2 C26 C25 135.08(17) . . . . ?
C28 Rb2 C26 C25 -141.8(2) . . . . ?
C21 Rb2 C26 C25 93.72(18) . . . . ?
C26 O9 C27 C28 -175.0(2) . . . . ?
Rb2 O9 C27 C28 -46.2(3) . . . . ?
C26 O9 C27 Rb2 -128.8(2) . . . . ?
O8 Rb2 C27 O9 69.91(18) . . . . ?
O10 Rb2 C27 O9 -162.9(2) . . . . ?
O7 Rb2 C27 O9 142.07(15) . . . . ?
O12 Rb2 C27 O9 -33.23(19) . . . . ?
O11 Rb2 C27 O9 -96.28(18) . . . . ?
N3 Rb2 C27 O9 -156.35(17) . . . . ?
N4 Rb2 C27 O9 18.82(17) . . . . ?
C20 Rb2 C27 O9 160.69(16) . . . . ?
C28 Rb2 C27 O9 -135.1(3) . . . . ?
C21 Rb2 C27 O9 115.37(17) . . . . ?
C26 Rb2 C27 O9 27.13(16) . . . . ?
O8 Rb2 C27 C28 -154.94(16) . . . . ?
O10 Rb2 C27 C28 -27.76(15) . . . . ?
O9 Rb2 C27 C28 135.1(3) . . . . ?
O7 Rb2 C27 C28 -82.78(19) . . . . ?
O12 Rb2 C27 C28 101.91(17) . . . . ?
O11 Rb2 C27 C28 38.86(18) . . . . ?
N3 Rb2 C27 C28 -21.20(18) . . . . ?
N4 Rb2 C27 C28 153.96(17) . . . . ?
C20 Rb2 C27 C28 -64.17(18) . . . . ?
C21 Rb2 C27 C28 -109.49(17) . . . . ?
C26 Rb2 C27 C28 162.3(2) . . . . ?
C29 O10 C28 C27 173.1(2) . . . . ?
Rb2 O10 C28 C27 -57.6(2) . . . . ?
C29 O10 C28 Rb2 -129.3(2) . . . . ?
O9 C27 C28 O10 72.6(3) . . . . ?
Rb2 C27 C28 O10 40.12(17) . . . . ?
O9 C27 C28 Rb2 32.51(19) . . . . ?
O8 Rb2 C28 O10 -93.15(17) . . . . ?
O9 Rb2 C28 O10 -148.7(2) . . . . ?
O7 Rb2 C28 O10 -7.10(19) . . . . ?
O12 Rb2 C28 O10 146.45(15) . . . . ?
O11 Rb2 C28 O10 89.47(16) . . . . ?
N3 Rb2 C28 O10 32.75(15) . . . . ?
N4 Rb2 C28 O10 -152.36(15) . . . . ?
C20 Rb2 C28 O10 -1.19(17) . . . . ?
C21 Rb2 C28 O10 -35.79(19) . . . . ?
C26 Rb2 C28 O10 -138.51(18) . . . . ?
O8 Rb2 C28 C27 33.0(2) . . . . ?
O10 Rb2 C28 C27 126.2(3) . . . . ?
O9 Rb2 C28 C27 -22.49(15) . . . . ?
O7 Rb2 C28 C27 119.07(16) . . . . ?
O12 Rb2 C28 C27 -87.38(17) . . . . ?
O11 Rb2 C28 C27 -144.36(17) . . . . ?
N3 Rb2 C28 C27 158.92(17) . . . . ?
N4 Rb2 C28 C27 -26.20(18) . . . . ?
C20 Rb2 C28 C27 124.98(17) . . . . ?
C21 Rb2 C28 C27 90.38(18) . . . . ?
C26 Rb2 C28 C27 -12.34(16) . . . . ?
C28 O10 C29 C30 172.7(2) . . . . ?
Rb2 O10 C29 C30 47.0(3) . . . . ?
C28 O10 C29 Rb2 125.7(2) . . . . ?
O8 Rb2 C29 O10 74.2(2) . . . . ?
O9 Rb2 C29 O10 -26.26(16) . . . . ?
O7 Rb2 C29 O10 125.04(17) . . . . ?
O12 Rb2 C29 O10 -110.43(17) . . . . ?
O11 Rb2 C29 O10 -143.20(18) . . . . ?
N3 Rb2 C29 O10 159.5(2) . . . . ?
N4 Rb2 C29 O10 -28.0(2) . . . . ?
C20 Rb2 C29 O10 122.96(18) . . . . ?
C28 Rb2 C29 O10 -29.39(16) . . . . ?
C21 Rb2 C29 O10 106.36(17) . . . . ?
C26 Rb2 C29 O10 -16.37(18) . . . . ?
O8 Rb2 C29 C30 -61.13(19) . . . . ?
O10 Rb2 C29 C30 -135.3(3) . . . . ?
O9 Rb2 C29 C30 -161.59(16) . . . . ?
O7 Rb2 C29 C30 -10.29(16) . . . . ?
O12 Rb2 C29 C30 114.25(15) . . . . ?
O11 Rb2 C29 C30 81.47(16) . . . . ?
N3 Rb2 C29 C30 24.18(14) . . . . ?
N4 Rb2 C29 C30 -163.29(14) . . . . ?
C20 Rb2 C29 C30 -12.36(15) . . . . ?
C28 Rb2 C29 C30 -164.7(2) . . . . ?
C21 Rb2 C29 C30 -28.97(17) . . . . ?
C26 Rb2 C29 C30 -151.70(16) . . . . ?
C19 N3 C30 C29 165.9(2) . . . . ?
C31 N3 C30 C29 -72.4(3) . . . . ?
Rb2 N3 C30 C29 50.5(2) . . . . ?
C19 N3 C30 Rb2 115.3(2) . . . . ?
C31 N3 C30 Rb2 -122.9(2) . . . . ?
O10 C29 C30 N3 -69.9(3) . . . . ?
Rb2 C29 C30 N3 -38.59(19) . . . . ?
O10 C29 C30 Rb2 -31.32(18) . . . . ?
O8 Rb2 C30 N3 -89.16(17) . . . . ?
O10 Rb2 C30 N3 156.3(2) . . . . ?
O9 Rb2 C30 N3 152.64(16) . . . . ?
O7 Rb2 C30 N3 -56.45(16) . . . . ?
O12 Rb2 C30 N3 49.82(19) . . . . ?
O11 Rb2 C30 N3 42.04(16) . . . . ?
N4 Rb2 C30 N3 168.90(18) . . . . ?
C20 Rb2 C30 N3 -61.10(16) . . . . ?
C28 Rb2 C30 N3 144.89(18) . . . . ?
C21 Rb2 C30 N3 -73.17(16) . . . . ?
C26 Rb2 C30 N3 166.37(15) . . . . ?
O8 Rb2 C30 C29 136.62(15) . . . . ?
O10 Rb2 C30 C29 22.04(14) . . . . ?
O9 Rb2 C30 C29 18.41(16) . . . . ?
O7 Rb2 C30 C29 169.32(16) . . . . ?
O12 Rb2 C30 C29 -84.41(17) . . . . ?
O11 Rb2 C30 C29 -92.18(16) . . . . ?
N3 Rb2 C30 C29 -134.2(3) . . . . ?
N4 Rb2 C30 C29 34.7(3) . . . . ?
C20 Rb2 C30 C29 164.67(19) . . . . ?
C28 Rb2 C30 C29 10.66(15) . . . . ?
C21 Rb2 C30 C29 152.61(16) . . . . ?
C26 Rb2 C30 C29 32.14(18) . . . . ?
C19 N3 C31 C32 -78.7(3) . . . . ?
C30 N3 C31 C32 159.3(2) . . . . ?
Rb2 N3 C31 C32 41.6(3) . . . . ?
C33 O11 C32 C31 -175.0(2) . . . . ?
Rb2 O11 C32 C31 53.9(3) . . . . ?
N3 C31 C32 O11 -64.6(3) . . . . ?
C32 O11 C33 C34 -179.7(2) . . . . ?
Rb2 O11 C33 C34 -47.5(3) . . . . ?
C35 O12 C34 C33 175.1(2) . . . . ?
Rb2 O12 C34 C33 -51.7(3) . . . . ?
C35 O12 C34 Rb2 -133.2(2) . . . . ?
O11 C33 C34 O12 68.3(3) . . . . ?
O11 C33 C34 Rb2 33.34(19) . . . . ?
O8 Rb2 C34 O12 -24.2(2) . . . . ?
O10 Rb2 C34 O12 144.09(17) . . . . ?
O9 Rb2 C34 O12 84.10(18) . . . . ?
O7 Rb2 C34 O12 -91.30(19) . . . . ?
O11 Rb2 C34 O12 -154.5(2) . . . . ?
N3 Rb2 C34 O12 -153.94(18) . . . . ?
N4 Rb2 C34 O12 25.66(18) . . . . ?
C20 Rb2 C34 O12 -115.35(18) . . . . ?
C28 Rb2 C34 O12 125.13(18) . . . . ?
C21 Rb2 C34 O12 -69.3(2) . . . . ?
C26 Rb2 C34 O12 63.27(19) . . . . ?
O8 Rb2 C34 C33 107.70(16) . . . . ?
O10 Rb2 C34 C33 -84.01(17) . . . . ?
O9 Rb2 C34 C33 -144.01(17) . . . . ?
O7 Rb2 C34 C33 40.60(18) . . . . ?
O12 Rb2 C34 C33 131.9(3) . . . . ?
O11 Rb2 C34 C33 -22.65(15) . . . . ?
N3 Rb2 C34 C33 -22.04(17) . . . . ?
N4 Rb2 C34 C33 157.56(18) . . . . ?
C20 Rb2 C34 C33 16.54(19) . . . . ?
C28 Rb2 C34 C33 -102.97(17) . . . . ?
C21 Rb2 C34 C33 62.59(18) . . . . ?
C26 Rb2 C34 C33 -164.84(17) . . . . ?
C34 O12 C35 C36 -177.9(2) . . . . ?
Rb2 O12 C35 C36 50.5(3) . . . . ?
C24 N4 C36 C35 162.7(2) . . . . ?
C25 N4 C36 C35 -75.7(3) . . . . ?
Rb2 N4 C36 C35 44.2(3) . . . . ?
O12 C35 C36 N4 -65.2(3) . . . . ?
F1 C39 C40 F4 61.4(3) . . . . ?
F2 C39 C40 F4 178.00(19) . . . . ?
I1 C39 C40 F4 -60.1(2) . . . . ?
F1 C39 C40 F3 178.5(2) . . . . ?
F2 C39 C40 F3 -64.9(3) . . . . ?
I1 C39 C40 F3 57.0(2) . . . . ?
F1 C39 C40 C41 -60.8(3) . . . . ?
F2 C39 C40 C41 55.7(3) . . . . ?
I1 C39 C40 C41 177.67(17) . . . . ?
F4 C40 C41 F5 -75.7(2) . . . . ?
F3 C40 C41 F5 166.93(19) . . . . ?
C39 C40 C41 F5 46.0(3) . . . . ?
F4 C40 C41 F6 166.66(18) . . . . ?
F3 C40 C41 F6 49.3(2) . . . . ?
C39 C40 C41 F6 -71.6(3) . . . . ?
F4 C40 C41 C42 45.2(3) . . . . ?
F3 C40 C41 C42 -72.2(3) . . . . ?
C39 C40 C41 C42 166.9(2) . . . . ?
F5 C41 C42 F7 173.62(19) . . . . ?
F6 C41 C42 F7 -68.9(2) . . . . ?
C40 C41 C42 F7 51.9(3) . . . . ?
F5 C41 C42 F8 55.9(3) . . . . ?
F6 C41 C42 F8 173.36(19) . . . . ?
C40 C41 C42 F8 -65.9(3) . . . . ?
F5 C41 C42 C43 -64.5(3) . . . . ?
F6 C41 C42 C43 53.0(3) . . . . ?
C40 C41 C42 C43 173.8(2) . . . . ?
F7 C42 C43 F9 -178.40(18) . . . . ?
F8 C42 C43 F9 -60.7(2) . . . . ?
C41 C42 C43 F9 60.1(3) . . . . ?
F7 C42 C43 F10 64.9(2) . . . . ?
F8 C42 C43 F10 -177.46(18) . . . . ?
C41 C42 C43 F10 -56.6(3) . . . . ?
F7 C42 C43 C44 -56.6(3) . . . . ?
F8 C42 C43 C44 61.1(3) . . . . ?
C41 C42 C43 C44 -178.1(2) . . . . ?
F9 C43 C44 F11 -177.8(2) . . . . ?
F10 C43 C44 F11 -61.1(3) . . . . ?
C42 C43 C44 F11 60.8(3) . . . . ?
F9 C43 C44 F12 65.4(3) . . . . ?
F10 C43 C44 F12 -178.0(2) . . . . ?
C42 C43 C44 F12 -56.1(3) . . . . ?
F9 C43 C44 I2 -55.9(2) . . . . ?
F10 C43 C44 I2 60.7(2) . . . . ?
C42 C43 C44 I2 -177.35(16) . . . . ?
F13 C45 C46 F15 174.3(2) . . . . ?
F14 C45 C46 F15 -69.2(3) . . . . ?
I3 C45 C46 F15 51.5(3) . . . . ?
F13 C45 C46 F16 56.5(3) . . . . ?
F14 C45 C46 F16 172.9(2) . . . . ?
I3 C45 C46 F16 -66.3(2) . . . . ?
F13 C45 C46 C47 -64.3(3) . . . . ?
F14 C45 C46 C47 52.1(3) . . . . ?
I3 C45 C46 C47 172.86(18) . . . . ?
F15 C46 C47 F17 171.7(2) . . . . ?
F16 C46 C47 F17 -70.6(3) . . . . ?
C45 C46 C47 F17 50.4(3) . . . . ?
F15 C46 C47 F18 54.0(3) . . . . ?
F16 C46 C47 F18 171.8(2) . . . . ?
C45 C46 C47 F18 -67.2(3) . . . . ?
F15 C46 C47 C48 -67.9(3) . . . . ?
F16 C46 C47 C48 49.9(3) . . . . ?
C45 C46 C47 C48 170.9(2) . . . . ?
F17 C47 C48 F20 40.2(3) . . . . ?
F18 C47 C48 F20 157.5(2) . . . . ?
C46 C47 C48 F20 -81.2(3) . . . . ?
F17 C47 C48 F19 157.6(2) . . . . ?
F18 C47 C48 F19 -85.1(3) . . . . ?
C46 C47 C48 F19 36.2(3) . . . . ?
F17 C47 C48 C49 -81.7(3) . . . . ?
F18 C47 C48 C49 35.6(3) . . . . ?
C46 C47 C48 C49 156.9(2) . . . . ?
F20 C48 C49 F21 -76.3(3) . . . . ?
F19 C48 C49 F21 166.2(2) . . . . ?
C47 C48 C49 F21 45.1(3) . . . . ?
F20 C48 C49 F22 166.6(2) . . . . ?
F19 C48 C49 F22 49.2(3) . . . . ?
C47 C48 C49 F22 -72.0(3) . . . . ?
F20 C48 C49 C50 45.5(3) . . . . ?
F19 C48 C49 C50 -71.9(3) . . . . ?
C47 C48 C49 C50 166.9(2) . . . . ?
F21 C49 C50 F24 55.2(3) . . . . ?
F22 C49 C50 F24 172.8(2) . . . . ?
C48 C49 C50 F24 -66.5(3) . . . . ?
F21 C49 C50 F23 171.4(2) . . . . ?
F22 C49 C50 F23 -71.0(3) . . . . ?
C48 C49 C50 F23 49.7(3) . . . . ?
F21 C49 C50 I4 -66.7(2) . . . . ?
F22 C49 C50 I4 51.0(2) . . . . ?
C48 C49 C50 I4 171.67(18) . . . . ?
F26A C51A C52A F28A 171.7(2) . . . . ?
F25A C51A C52A F28A 54.8(3) . . . . ?
I5A C51A C52A F28A -66.0(2) . . . . ?
F26A C51A C52A F27A -72.2(5) . . . . ?
F25A C51A C52A F27A 170.9(5) . . . . ?
I5A C51A C52A F27A 50.1(5) . . . . ?
F26A C51A C52A C53A 50.0(3) . . . . ?
F25A C51A C52A C53A -66.9(3) . . . . ?
I5A C51A C52A C53A 172.33(16) . . . . ?
F28A C52A C53A F29A 24.0(3) . . . . ?
F27A C52A C53A F29A -92.7(2) . . . . ?
C51A C52A C53A F29A 144.2(2) . . . . ?
F28A C52A C53A F30A -91.9(2) . . . . ?
F27A C52A C53A F30A 151.3(2) . . . . ?
C51A C52A C53A F30A 28.3(3) . . . . ?
F28A C52A C53A C54 144.8(2) . . . . ?
F27A C52A C53A C54 28.1(3) . . . . ?
C51A C52A C53A C54 -95.0(2) . . . . ?
F26B C51B C52B F28B 176.1(15) . . . . ?
F25B C51B C52B F28B -69.3(15) . . . . ?
I5B C51B C52B F28B 50.5(17) . . . . ?
F26B C51B C52B F27B 55(4) . . . . ?
F25B C51B C52B F27B 169(4) . . . . ?
I5B C51B C52B F27B -71(4) . . . . ?
F26B C51B C52B C53B -63.3(17) . . . . ?
F25B C51B C52B C53B 51.3(16) . . . . ?
I5B C51B C52B C53B 171.1(12) . . . . ?
F28B C52B C53B F30B 53.3(16) . . . . ?
F27B C52B C53B F30B 167(3) . . . . ?
C51B C52B C53B F30B -77.3(19) . . . . ?
F28B C52B C53B F29B -174.4(15) . . . . ?
F27B C52B C53B F29B -61(3) . . . . ?
C51B C52B C53B F29B 55.1(19) . . . . ?
F28B C52B C53B C54 -72.3(17) . . . . ?
F27B C52B C53B C54 41(3) . . . . ?
C51B C52B C53B C54 157.1(13) . . . . ?
F30B C53B C54 F32 -85.0(10) . . . . ?
F29B C53B C54 F32 165.6(9) . . . . ?
C52B C53B C54 F32 48.4(13) . . . . ?
F30B C53B C54 F31 163.0(9) . . . . ?
F29B C53B C54 F31 53.6(9) . . . . ?
C52B C53B C54 F31 -63.7(15) . . . . ?
F30B C53B C54 C55 26.3(13) . . . . ?
F29B C53B C54 C55 -83.1(11) . . . . ?
C52B C53B C54 C55 159.6(10) . . . . ?
F30B C53B C54 C53A 107.3(13) . . . . ?
F29B C53B C54 C53A -2.0(12) . . . . ?
C52B C53B C54 C53A -119(2) . . . . ?
F29A C53A C54 F32 164.1(2) . . . . ?
F30A C53A C54 F32 -79.0(2) . . . . ?
C52A C53A C54 F32 43.9(3) . . . . ?
F29A C53A C54 F31 46.2(2) . . . . ?
F30A C53A C54 F31 163.06(19) . . . . ?
C52A C53A C54 F31 -74.0(2) . . . . ?
F29A C53A C54 C53B 177.2(13) . . . . ?
F30A C53A C54 C53B -65.9(12) . . . . ?
C52A C53A C54 C53B 57.0(13) . . . . ?
F29A C53A C54 C55 -74.9(3) . . . . ?
F30A C53A C54 C55 41.9(3) . . . . ?
C52A C53A C54 C55 164.9(2) . . . . ?
F32 C54 C55 F33 44.5(3) . . . . ?
F31 C54 C55 F33 162.3(2) . . . . ?
C53B C54 C55 F33 -57.0(8) . . . . ?
C53A C54 C55 F33 -77.7(3) . . . . ?
F32 C54 C55 F34 161.4(2) . . . . ?
F31 C54 C55 F34 -80.7(2) . . . . ?
C53B C54 C55 F34 60.0(8) . . . . ?
C53A C54 C55 F34 39.3(3) . . . . ?
F32 C54 C55 C56 -77.3(3) . . . . ?
F31 C54 C55 C56 40.5(3) . . . . ?
C53B C54 C55 C56 -178.8(8) . . . . ?
C53A C54 C55 C56 160.5(2) . . . . ?
F33 C55 C56 F35 172.7(2) . . . . ?
F34 C55 C56 F35 55.3(3) . . . . ?
C54 C55 C56 F35 -66.3(3) . . . . ?
F33 C55 C56 F36 -71.0(3) . . . . ?
F34 C55 C56 F36 171.6(2) . . . . ?
C54 C55 C56 F36 50.0(3) . . . . ?
F33 C55 C56 I6 51.6(2) . . . . ?
F34 C55 C56 I6 -65.7(2) . . . . ?
C54 C55 C56 I6 172.61(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_vkb28
_database_code_depnum_ccdc_archive 'CCDC 1505924'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C6 F12 I2), 2(C18 H36 N2 O6 Rb 1+), 2(Br 1-), H2 O'
_chemical_formula_sum            'C54 H74 Br2 F36 I6 N4 O13 Rb2'
_chemical_formula_weight         2763.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.402(6)
_cell_length_b                   20.609(7)
_cell_length_c                   21.141(7)
_cell_angle_alpha                118.216(14)
_cell_angle_beta                 118.520(14)
_cell_angle_gamma                90.16(2)
_cell_volume                     6576(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6267
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.70
_exptl_crystal_description       wedge
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3948
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_T_max  0.5790

_exptl_special_details           
; 
The batch consisted of two type of crystal. The most populated one is
made of triclinic twins from which it was possible to cut a small wedge 
apparently good. The second type of crystal were large hexagonal
plate not extinguishing in polarized light. We suspect that these crystals
are isomorphic with the 2(K2.2.2.KI).3(C6F12I2) structure. 
Notwithstanding, we was not able to extract these kind of crystals from
The mother solution: they probably are very instable and probably
loss same solvent quickly vanishing. The crystal diffracted very poorly
and in spite the long time of data collection the integrated intensities
gave a very high Rave. A second problem of the structure is that, 
the suggested cell setting was monoclinic C. We collected data according
to this setting, but in the process of data reduction it was clearly
evident that the real setting was triclinic P. Due to this we do not
reached the completness of data but only the 96.9%. 
The temperature of the experiment was controlled by a Bruker KRYOFLEX 
low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            75248
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.02
_reflns_number_total             25112
_reflns_number_gt                13329
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
Two of the three diiodoperfluorohexane molecule (suffixes H and K) were
disordered. The molecule H was easily split in two models with population
factors 0.777/0.223. The splitting and the refinement of the molecule K
was more difficult and at the and we decide to split only the -CF2- bonded
to the iodine atom. In this case the population ratio was 0.700/0.300.
The refinement of these two molecules was carried on with restraints both
on geometric parameters and ADPs. H atoms of the water molecules were 
placed according to  the hypothesis that they forms hydrogen bond with the 
opportune bromide anions. They were refined with very strong restraints,
especially on the O-H distance.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25112
_refine_ls_number_parameters     1653
_refine_ls_number_restraints     1280
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.72393(5) 0.17344(5) 0.93379(5) 0.0283(2) Uani 1 1 d . . .
Br1B Br 0.60190(5) 0.82346(5) 0.68092(5) 0.0289(2) Uani 1 1 d D . .
Br1C Br 0.06822(7) 0.17434(5) 0.62669(6) 0.0444(3) Uani 1 1 d D . .
O1W O 0.6889(5) 0.9859(4) 0.8758(4) 0.053(2) Uani 1 1 d D . .
H1WA H 0.658(4) 0.947(2) 0.8164(10) 0.080 Uiso 1 1 d D . .
H1WB H 0.698(5) 1.0348(15) 0.883(4) 0.080 Uiso 1 1 d D . .
O2W O 0.0434(9) -0.0110(8) 0.5499(8) 0.073(5) Uani 0.50 1 d PD . .
H2WA H 0.054(11) 0.041(2) 0.565(9) 0.109 Uiso 0.50 1 d PD . .
H2WB H 0.008(11) -0.044(7) 0.490(2) 0.109 Uiso 0.50 1 d PD . .
Rb1A Rb 0.02907(5) 0.06726(4) 0.21770(5) 0.01846(19) Uani 1 1 d . . .
N1A N 0.0860(4) 0.2387(4) 0.3244(4) 0.0252(15) Uani 1 1 d U . .
N2A N -0.0261(4) -0.1067(3) 0.1107(4) 0.0173(14) Uani 1 1 d U . .
O1A O -0.0858(3) 0.1510(3) 0.1943(3) 0.0282(14) Uani 1 1 d U . .
O2A O -0.1274(3) -0.0109(3) 0.0742(3) 0.0230(13) Uani 1 1 d U . .
O3A O 0.0313(3) -0.0158(3) 0.2950(3) 0.0232(13) Uani 1 1 d U . .
O4A O 0.1163(3) 0.1449(3) 0.4038(3) 0.0274(14) Uani 1 1 d U . .
O5A O 0.1243(3) 0.1466(3) 0.1931(3) 0.0225(13) Uani 1 1 d U . .
O6A O 0.0957(3) -0.0147(3) 0.1224(3) 0.0184(12) Uani 1 1 d U . .
C1A C 0.0185(5) 0.2678(5) 0.3169(5) 0.034(2) Uani 1 1 d U . .
H1A1 H 0.0347 0.3238 0.3413 0.040 Uiso 1 1 calc R . .
H1A2 H 0.0031 0.2606 0.3515 0.040 Uiso 1 1 calc R . .
C2A C -0.0519(5) 0.2290(5) 0.2260(5) 0.035(2) Uani 1 1 d U . .
H2A1 H -0.0910 0.2576 0.2247 0.041 Uiso 1 1 calc R . .
H2A2 H -0.0358 0.2300 0.1890 0.041 Uiso 1 1 calc R . .
C3A C -0.1474(5) 0.1123(5) 0.1071(5) 0.030(2) Uani 1 1 d U . .
H3A1 H -0.1270 0.1121 0.0729 0.036 Uiso 1 1 calc R . .
H3A2 H -0.1876 0.1397 0.1004 0.036 Uiso 1 1 calc R . .
C4A C -0.1834(5) 0.0305(5) 0.0749(5) 0.0274(19) Uani 1 1 d U . .
H4A1 H -0.1988 0.0303 0.1127 0.033 Uiso 1 1 calc R . .
H4A2 H -0.2307 0.0057 0.0165 0.033 Uiso 1 1 calc R . .
C5A C -0.1592(5) -0.0918(5) 0.0375(5) 0.0268(19) Uani 1 1 d U . .
H5A1 H -0.2078 -0.1141 -0.0196 0.032 Uiso 1 1 calc R . .
H5A2 H -0.1724 -0.0975 0.0743 0.032 Uiso 1 1 calc R . .
C6A C -0.1012(5) -0.1342(5) 0.0294(5) 0.0230(18) Uani 1 1 d U . .
H6A1 H -0.1251 -0.1894 0.0028 0.028 Uiso 1 1 calc R . .
H6A2 H -0.0907 -0.1299 -0.0099 0.028 Uiso 1 1 calc R . .
C7A C -0.0386(5) -0.1356(5) 0.1579(5) 0.0249(19) Uani 1 1 d U . .
H7A1 H -0.0442 -0.1915 0.1297 0.030 Uiso 1 1 calc R . .
H7A2 H -0.0882 -0.1289 0.1540 0.030 Uiso 1 1 calc R . .
C8A C 0.0258(5) -0.0960(4) 0.2504(5) 0.0256(19) Uani 1 1 d U . .
H8A1 H 0.0155 -0.1205 0.2766 0.031 Uiso 1 1 calc R . .
H8A2 H 0.0759 -0.1015 0.2553 0.031 Uiso 1 1 calc R . .
C9A C 0.0868(5) 0.0218(5) 0.3847(5) 0.030(2) Uani 1 1 d U . .
H9A1 H 0.1393 0.0192 0.3955 0.036 Uiso 1 1 calc R . .
H9A2 H 0.0729 -0.0046 0.4073 0.036 Uiso 1 1 calc R . .
C10A C 0.0882(5) 0.1041(5) 0.4294(5) 0.030(2) Uani 1 1 d U . .
H10A H 0.0350 0.1069 0.4153 0.036 Uiso 1 1 calc R . .
H10B H 0.1226 0.1284 0.4920 0.036 Uiso 1 1 calc R . .
C11A C 0.1184(5) 0.2244(5) 0.4463(5) 0.037(2) Uani 1 1 d U . .
H11A H 0.1564 0.2502 0.5087 0.044 Uiso 1 1 calc R . .
H11B H 0.0663 0.2278 0.4365 0.044 Uiso 1 1 calc R . .
C12A C 0.1415(5) 0.2647(5) 0.4132(5) 0.035(2) Uani 1 1 d U . .
H12A H 0.1498 0.3205 0.4491 0.042 Uiso 1 1 calc R . .
H12B H 0.1921 0.2579 0.4203 0.042 Uiso 1 1 calc R . .
C13A C 0.1236(5) 0.2671(4) 0.2941(5) 0.029(2) Uani 1 1 d U . .
H13A H 0.1567 0.3209 0.3400 0.035 Uiso 1 1 calc R . .
H13B H 0.0824 0.2678 0.2444 0.035 Uiso 1 1 calc R . .
C14A C 0.1733(5) 0.2205(4) 0.2684(5) 0.029(2) Uani 1 1 d U . .
H14A H 0.2028 0.2477 0.2575 0.035 Uiso 1 1 calc R . .
H14B H 0.2112 0.2145 0.3153 0.035 Uiso 1 1 calc R . .
C15A C 0.1690(5) 0.1040(4) 0.1627(5) 0.0207(18) Uani 1 1 d U . .
H15A H 0.2148 0.1042 0.2102 0.025 Uiso 1 1 calc R . .
H15B H 0.1883 0.1287 0.1421 0.025 Uiso 1 1 calc R . .
C16A C 0.1204(5) 0.0227(4) 0.0917(5) 0.0229(18) Uani 1 1 d U . .
H16A H 0.0742 0.0222 0.0444 0.027 Uiso 1 1 calc R . .
H16B H 0.1513 -0.0054 0.0694 0.027 Uiso 1 1 calc R . .
C17A C 0.0617(5) -0.0955(4) 0.0613(5) 0.0223(18) Uani 1 1 d U . .
H17A H 0.1006 -0.1185 0.0505 0.027 Uiso 1 1 calc R . .
H17B H 0.0168 -0.1054 0.0067 0.027 Uiso 1 1 calc R . .
C18A C 0.0345(5) -0.1312(4) 0.0965(5) 0.0231(19) Uani 1 1 d U . .
H18A H 0.0156 -0.1879 0.0565 0.028 Uiso 1 1 calc R . .
H18B H 0.0803 -0.1196 0.1515 0.028 Uiso 1 1 calc R . .
Rb1B Rb 0.69045(5) 0.04634(5) 0.54388(5) 0.01958(19) Uani 1 1 d . . .
O1B O 0.7590(3) -0.0227(3) 0.4462(3) 0.0269(13) Uani 1 1 d U . .
O2B O 0.7951(3) 0.1430(3) 0.5459(4) 0.0294(14) Uani 1 1 d U . .
O3B O 0.5816(3) 0.1380(3) 0.5412(3) 0.0259(13) Uani 1 1 d U . .
O4B O 0.5346(3) -0.0170(3) 0.3985(3) 0.0253(13) Uani 1 1 d U . .
O5B O 0.6867(3) -0.0627(3) 0.5910(3) 0.0254(14) Uani 1 1 d U . .
O6B O 0.7758(3) 0.0967(3) 0.7231(3) 0.0265(14) Uani 1 1 d U . .
N1B N 0.6275(4) -0.1256(4) 0.4105(4) 0.0244(16) Uani 1 1 d U . .
N2B N 0.7524(4) 0.2151(4) 0.6753(4) 0.0283(16) Uani 1 1 d U . .
C1B C 0.6855(5) -0.1492(5) 0.3892(5) 0.031(2) Uani 1 1 d U . .
H1B1 H 0.6611 -0.2022 0.3378 0.037 Uiso 1 1 calc R . .
H1B2 H 0.7289 -0.1508 0.4369 0.037 Uiso 1 1 calc R . .
C2B C 0.7193(5) -0.0979(5) 0.3725(5) 0.028(2) Uani 1 1 d U . .
H2B1 H 0.7558 -0.1195 0.3559 0.034 Uiso 1 1 calc R . .
H2B2 H 0.6766 -0.0960 0.3245 0.034 Uiso 1 1 calc R . .
C3B C 0.7894(5) 0.0298(5) 0.4319(5) 0.037(2) Uani 1 1 d U . .
H3B1 H 0.7454 0.0376 0.3906 0.044 Uiso 1 1 calc R . .
H3B2 H 0.8204 0.0069 0.4072 0.044 Uiso 1 1 calc R . .
C4B C 0.8392(5) 0.1051(5) 0.5134(5) 0.033(2) Uani 1 1 d U . .
H4B1 H 0.8812 0.0969 0.5559 0.040 Uiso 1 1 calc R . .
H4B2 H 0.8639 0.1379 0.5038 0.040 Uiso 1 1 calc R . .
C5B C 0.8439(5) 0.2136(5) 0.6272(5) 0.033(2) Uani 1 1 d U . .
H5B1 H 0.8742 0.2465 0.6222 0.040 Uiso 1 1 calc R . .
H5B2 H 0.8812 0.2024 0.6696 0.040 Uiso 1 1 calc R . .
C6B C 0.7944(5) 0.2547(5) 0.6562(6) 0.039(2) Uani 1 1 d U . .
H6B1 H 0.8279 0.3062 0.7082 0.047 Uiso 1 1 calc R . .
H6B2 H 0.7555 0.2624 0.6113 0.047 Uiso 1 1 calc R . .
C7B C 0.6875(5) 0.2457(5) 0.6743(5) 0.029(2) Uani 1 1 d U . .
H7B1 H 0.7069 0.3027 0.7084 0.035 Uiso 1 1 calc R . .
H7B2 H 0.6697 0.2304 0.7027 0.035 Uiso 1 1 calc R . .
C8B C 0.6188(5) 0.2193(5) 0.5867(5) 0.034(2) Uani 1 1 d U . .
H8B1 H 0.5812 0.2484 0.5914 0.041 Uiso 1 1 calc R . .
H8B2 H 0.6365 0.2291 0.5549 0.041 Uiso 1 1 calc R . .
C9B C 0.5204(5) 0.1098(5) 0.4550(5) 0.0279(19) Uani 1 1 d U . .
H9B1 H 0.5421 0.1185 0.4256 0.033 Uiso 1 1 calc R . .
H9B2 H 0.4813 0.1382 0.4546 0.033 Uiso 1 1 calc R . .
C10B C 0.4826(5) 0.0272(5) 0.4094(5) 0.034(2) Uani 1 1 d U . .
H10C H 0.4655 0.0182 0.4419 0.041 Uiso 1 1 calc R . .
H10D H 0.4358 0.0101 0.3526 0.041 Uiso 1 1 calc R . .
C11B C 0.4982(5) -0.0984(5) 0.3517(5) 0.028(2) Uani 1 1 d U . .
H11C H 0.4489 -0.1146 0.2971 0.034 Uiso 1 1 calc R . .
H11D H 0.4860 -0.1108 0.3854 0.034 Uiso 1 1 calc R . .
C12B C 0.5542(5) -0.1404(5) 0.3341(5) 0.027(2) Uani 1 1 d U . .
H12C H 0.5273 -0.1965 0.2967 0.033 Uiso 1 1 calc R . .
H12D H 0.5671 -0.1255 0.3023 0.033 Uiso 1 1 calc R . .
C13B C 0.6131(5) -0.1679(5) 0.4450(5) 0.030(2) Uani 1 1 d U . .
H13C H 0.6057 -0.2232 0.4076 0.036 Uiso 1 1 calc R . .
H13D H 0.5640 -0.1632 0.4430 0.036 Uiso 1 1 calc R . .
C14B C 0.6774(5) -0.1403(5) 0.5352(5) 0.032(2) Uani 1 1 d U . .
H14C H 0.6646 -0.1726 0.5529 0.038 Uiso 1 1 calc R . .
H14D H 0.7269 -0.1453 0.5381 0.038 Uiso 1 1 calc R . .
C15B C 0.7436(5) -0.0357(5) 0.6774(5) 0.031(2) Uani 1 1 d U . .
H15C H 0.7954 -0.0357 0.6851 0.037 Uiso 1 1 calc R . .
H15D H 0.7309 -0.0706 0.6925 0.037 Uiso 1 1 calc R . .
C16B C 0.7460(5) 0.0432(5) 0.7343(5) 0.032(2) Uani 1 1 d U . .
H16C H 0.6927 0.0443 0.7215 0.039 Uiso 1 1 calc R . .
H16D H 0.7795 0.0582 0.7946 0.039 Uiso 1 1 calc R . .
C17B C 0.7760(5) 0.1728(5) 0.7753(5) 0.033(2) Uani 1 1 d U . .
H17C H 0.8094 0.1900 0.8363 0.039 Uiso 1 1 calc R . .
H17D H 0.7223 0.1730 0.7614 0.039 Uiso 1 1 calc R . .
C18B C 0.8068(5) 0.2276(5) 0.7599(5) 0.033(2) Uani 1 1 d U . .
H18C H 0.8172 0.2813 0.8045 0.039 Uiso 1 1 calc R . .
H18D H 0.8569 0.2210 0.7654 0.039 Uiso 1 1 calc R . .
Rb1C Rb 0.35754(5) 0.04431(5) 0.86102(5) 0.0219(2) Uani 1 1 d . . .
O1C O 0.1980(3) -0.0357(3) 0.7233(3) 0.0344(15) Uani 1 1 d U . .
O2C O 0.2437(3) 0.1279(3) 0.8405(3) 0.0305(14) Uani 1 1 d U . .
O3C O 0.4460(3) 0.1300(3) 1.0485(3) 0.0267(13) Uani 1 1 d U . .
O4C O 0.3611(3) -0.0309(3) 0.9445(3) 0.0270(13) Uani 1 1 d U . .
O5C O 0.4291(4) -0.0438(3) 0.7749(4) 0.0339(15) Uani 1 1 d U . .
O6C O 0.4599(3) 0.1169(3) 0.8378(4) 0.0304(14) Uani 1 1 d U . .
N1C N 0.2993(5) -0.1302(4) 0.7602(4) 0.0357(18) Uani 1 1 d U . .
N2C N 0.4150(4) 0.2164(4) 0.9612(4) 0.0300(16) Uani 1 1 d U . .
C1C C 0.2245(6) -0.1577(5) 0.6788(6) 0.043(2) Uani 1 1 d U . .
H1C1 H 0.2347 -0.1528 0.6398 0.051 Uiso 1 1 calc R . .
H1C2 H 0.2004 -0.2130 0.6517 0.051 Uiso 1 1 calc R . .
C2C C 0.1689(6) -0.1153(5) 0.6894(6) 0.042(2) Uani 1 1 d U . .
H2C1 H 0.1190 -0.1384 0.6333 0.050 Uiso 1 1 calc R . .
H2C2 H 0.1584 -0.1202 0.7283 0.050 Uiso 1 1 calc R . .
C3C C 0.1436(5) 0.0072(5) 0.7297(5) 0.035(2) Uani 1 1 d U . .
H3C1 H 0.1337 0.0084 0.7716 0.042 Uiso 1 1 calc R . .
H3C2 H 0.0934 -0.0185 0.6735 0.042 Uiso 1 1 calc R . .
C4C C 0.1748(5) 0.0878(5) 0.7570(5) 0.036(2) Uani 1 1 d U . .
H4C1 H 0.1867 0.0866 0.7163 0.044 Uiso 1 1 calc R . .
H4C2 H 0.1349 0.1151 0.7564 0.044 Uiso 1 1 calc R . .
C5C C 0.2764(5) 0.2027(5) 0.8634(5) 0.035(2) Uani 1 1 d U . .
H5C1 H 0.2371 0.2313 0.8597 0.042 Uiso 1 1 calc R . .
H5C2 H 0.2903 0.1977 0.8227 0.042 Uiso 1 1 calc R . .
C6C C 0.3478(5) 0.2470(5) 0.9524(5) 0.035(2) Uani 1 1 d U . .
H6C1 H 0.3631 0.3014 0.9702 0.042 Uiso 1 1 calc R . .
H6C2 H 0.3348 0.2464 0.9917 0.042 Uiso 1 1 calc R . .
C7C C 0.4715(5) 0.2456(5) 1.0517(5) 0.035(2) Uani 1 1 d U . .
H7C1 H 0.4805 0.3019 1.0855 0.043 Uiso 1 1 calc R . .
H7C2 H 0.5217 0.2373 1.0589 0.043 Uiso 1 1 calc R . .
C8C C 0.4481(5) 0.2099(5) 1.0882(5) 0.034(2) Uani 1 1 d U . .
H8C1 H 0.4861 0.2374 1.1508 0.040 Uiso 1 1 calc R . .
H8C2 H 0.3960 0.2140 1.0777 0.040 Uiso 1 1 calc R . .
C9C C 0.4130(5) 0.0901(5) 1.0726(5) 0.031(2) Uani 1 1 d U . .
H9C1 H 0.3587 0.0919 1.0534 0.038 Uiso 1 1 calc R . .
H9C2 H 0.4436 0.1165 1.1357 0.038 Uiso 1 1 calc R . .
C10C C 0.4137(5) 0.0085(5) 1.0339(5) 0.0285(19) Uani 1 1 d U . .
H10E H 0.4670 0.0061 1.0477 0.034 Uiso 1 1 calc R . .
H10F H 0.3980 -0.0158 1.0572 0.034 Uiso 1 1 calc R . .
C11C C 0.3549(5) -0.1118(5) 0.9032(5) 0.033(2) Uani 1 1 d U . .
H11E H 0.3453 -0.1331 0.9323 0.040 Uiso 1 1 calc R . .
H11F H 0.4045 -0.1189 0.9074 0.040 Uiso 1 1 calc R . .
C12C C 0.2893(5) -0.1541(5) 0.8109(5) 0.038(2) Uani 1 1 d U . .
H12E H 0.2839 -0.2099 0.7851 0.045 Uiso 1 1 calc R . .
H12F H 0.2402 -0.1465 0.8077 0.045 Uiso 1 1 calc R . .
C13C C 0.3588(6) -0.1610(5) 0.7431(6) 0.048(2) Uani 1 1 d U . .
H13E H 0.3358 -0.2172 0.7002 0.058 Uiso 1 1 calc R . .
H13F H 0.4035 -0.1534 0.7964 0.058 Uiso 1 1 calc R . .
C14C C 0.3892(6) -0.1242(5) 0.7106(6) 0.044(2) Uani 1 1 d U . .
H14E H 0.4254 -0.1503 0.6967 0.053 Uiso 1 1 calc R . .
H14F H 0.3450 -0.1302 0.6578 0.053 Uiso 1 1 calc R . .
C15C C 0.4624(5) -0.0090(5) 0.7481(6) 0.037(2) Uani 1 1 d U . .
H15E H 0.4203 -0.0111 0.6969 0.044 Uiso 1 1 calc R . .
H15F H 0.4966 -0.0378 0.7328 0.044 Uiso 1 1 calc R . .
C16C C 0.5088(5) 0.0730(5) 0.8188(5) 0.035(2) Uani 1 1 d U . .
H16E H 0.5495 0.0749 0.8705 0.042 Uiso 1 1 calc R . .
H16F H 0.5351 0.0957 0.8017 0.042 Uiso 1 1 calc R . .
C17C C 0.5043(5) 0.1941(5) 0.9088(6) 0.039(2) Uani 1 1 d U . .
H17E H 0.5339 0.2187 0.8960 0.046 Uiso 1 1 calc R . .
H17F H 0.5423 0.1935 0.9598 0.046 Uiso 1 1 calc R . .
C18C C 0.4523(6) 0.2399(5) 0.9273(6) 0.039(2) Uani 1 1 d U . .
H18E H 0.4833 0.2949 0.9693 0.047 Uiso 1 1 calc R . .
H18F H 0.4110 0.2353 0.8741 0.047 Uiso 1 1 calc R . .
I1D I 0.66068(3) 0.29434(3) 0.87891(3) 0.02487(14) Uani 1 1 d . . .
I2D I 0.65976(3) 0.73368(3) 0.77914(3) 0.02288(14) Uani 1 1 d . . .
F1D F 0.5743(3) 0.3150(2) 0.7376(3) 0.0310(12) Uani 1 1 d U . .
F2D F 0.5465(3) 0.3748(3) 0.8343(3) 0.0348(13) Uani 1 1 d U . .
F3D F 0.6857(3) 0.4820(2) 0.9434(3) 0.0289(12) Uani 1 1 d U . .
F4D F 0.7268(3) 0.4190(2) 0.8589(3) 0.0265(11) Uani 1 1 d U . .
F5D F 0.6172(3) 0.4334(2) 0.7351(3) 0.0362(13) Uani 1 1 d U . .
F6D F 0.5636(3) 0.4871(3) 0.8084(3) 0.0374(13) Uani 1 1 d U . .
F7D F 0.7005(3) 0.6049(2) 0.9361(3) 0.0316(12) Uani 1 1 d U . .
F8D F 0.7545(3) 0.5489(3) 0.8643(3) 0.0304(12) Uani 1 1 d U . .
F9D F 0.6405(3) 0.5553(2) 0.7302(3) 0.0263(12) Uani 1 1 d U . .
F10D F 0.5888(3) 0.6127(2) 0.8044(3) 0.0238(11) Uani 1 1 d U . .
F11D F 0.7291(3) 0.7269(2) 0.9314(3) 0.0250(11) Uani 1 1 d U . .
F12D F 0.7779(3) 0.6701(2) 0.8550(3) 0.0278(11) Uani 1 1 d U . .
C1D C 0.6048(5) 0.3588(5) 0.8221(6) 0.027(2) Uani 1 1 d U . .
C2D C 0.6637(5) 0.4352(5) 0.8614(5) 0.0255(19) Uani 1 1 d U . .
C3D C 0.6315(5) 0.4780(5) 0.8148(5) 0.0257(19) Uani 1 1 d U . .
C4D C 0.6861(5) 0.5589(5) 0.8568(5) 0.0198(17) Uani 1 1 d U . .
C5D C 0.6566(5) 0.6012(5) 0.8102(5) 0.0201(18) Uani 1 1 d U . .
C6D C 0.7108(5) 0.6787(5) 0.8494(5) 0.0251(19) Uani 1 1 d U . .
I1E I 0.73674(3) 0.29741(3) 0.10994(4) 0.02796(15) Uani 1 1 d . . .
I2E I 0.60384(4) 0.66349(3) 0.53339(3) 0.02942(15) Uani 1 1 d . . .
F1E F 0.8104(3) 0.4488(3) 0.2655(3) 0.0446(14) Uani 1 1 d U . .
F2E F 0.8033(3) 0.3579(3) 0.2889(3) 0.0434(14) Uani 1 1 d U . .
F3E F 0.6488(3) 0.3300(3) 0.2184(3) 0.0337(12) Uani 1 1 d U . .
F4E F 0.6460(3) 0.4111(3) 0.1788(3) 0.0304(12) Uani 1 1 d U . .
F5E F 0.7431(3) 0.5293(3) 0.3444(3) 0.0363(13) Uani 1 1 d U . .
F6E F 0.7541(3) 0.4482(3) 0.3852(3) 0.0329(12) Uani 1 1 d U . .
F7E F 0.6043(3) 0.4125(3) 0.3279(3) 0.0313(12) Uani 1 1 d U . .
F8E F 0.5780(3) 0.4719(3) 0.2616(3) 0.0333(12) Uani 1 1 d U . .
F9E F 0.6579(3) 0.6077(3) 0.4020(3) 0.0391(14) Uani 1 1 d U . .
F10E F 0.7176(3) 0.5608(3) 0.4798(3) 0.0403(13) Uani 1 1 d U . .
F11E F 0.5864(3) 0.4998(3) 0.4549(3) 0.0436(14) Uani 1 1 d U . .
F12E F 0.5176(3) 0.5286(3) 0.3620(3) 0.0394(13) Uani 1 1 d U . .
C1E C 0.7631(5) 0.3811(5) 0.2356(5) 0.029(2) Uani 1 1 d U . .
C2E C 0.6910(5) 0.3963(5) 0.2396(5) 0.0269(19) Uani 1 1 d U . .
C3E C 0.7066(5) 0.4625(5) 0.3256(5) 0.0216(18) Uani 1 1 d U . .
C4E C 0.6336(5) 0.4727(5) 0.3308(5) 0.0217(18) Uani 1 1 d U . .
C5E C 0.6490(5) 0.5486(5) 0.4122(5) 0.0249(19) Uani 1 1 d U . .
C6E C 0.5874(5) 0.5510(5) 0.4330(5) 0.027(2) Uani 1 1 d U . .
I1F I -0.09701(3) 0.29260(3) 0.05111(3) 0.02754(15) Uani 1 1 d . . .
I2F I 0.42433(4) 0.69769(3) 0.56548(4) 0.02950(15) Uani 1 1 d . . .
F1F F 0.0431(3) 0.3624(3) 0.0743(3) 0.0524(16) Uani 1 1 d U . .
F2F F 0.0638(3) 0.2923(3) 0.1286(3) 0.0418(14) Uani 1 1 d U . .
F3F F 0.0407(3) 0.3984(2) 0.2520(3) 0.0270(12) Uani 1 1 d U . .
F4F F 0.0221(3) 0.4691(3) 0.1980(3) 0.0383(13) Uani 1 1 d U . .
F5F F 0.1666(3) 0.4777(3) 0.2208(3) 0.0461(15) Uani 1 1 d U . .
F6F F 0.1850(3) 0.4054(3) 0.2730(3) 0.0383(13) Uani 1 1 d U . .
F7F F 0.1662(3) 0.5080(3) 0.3971(3) 0.0342(13) Uani 1 1 d U . .
F8F F 0.1412(3) 0.5808(3) 0.3450(3) 0.0337(12) Uani 1 1 d U . .
F9F F 0.2823(3) 0.6001(3) 0.3660(3) 0.0306(12) Uani 1 1 d U . .
F10F F 0.3088(3) 0.5208(3) 0.4083(3) 0.0371(13) Uani 1 1 d U . .
F11F F 0.2914(3) 0.6139(3) 0.5413(3) 0.0488(15) Uani 1 1 d U . .
F12F F 0.2620(3) 0.6907(3) 0.4964(3) 0.0381(13) Uani 1 1 d U . .
C1F C 0.0257(6) 0.3458(5) 0.1196(5) 0.033(2) Uani 1 1 d U . .
C2F C 0.0582(5) 0.4176(5) 0.2080(5) 0.0265(19) Uani 1 1 d U . .
C3F C 0.1483(5) 0.4579(5) 0.2641(5) 0.0298(19) Uani 1 1 d U . .
C4F C 0.1810(5) 0.5301(5) 0.3532(5) 0.0247(19) Uani 1 1 d U . .
C5F C 0.2690(5) 0.5730(5) 0.4056(5) 0.0263(19) Uani 1 1 d U . .
C6F C 0.3025(5) 0.6397(5) 0.4987(5) 0.034(2) Uani 1 1 d U . .
I1G I 0.76689(4) 0.68699(4) 1.26291(4) 0.03633(17) Uani 1 1 d . . .
F1G F 0.6938(4) 0.5208(3) 1.1594(4) 0.081(2) Uani 1 1 d U . .
F2G F 0.6398(3) 0.5836(4) 1.2298(4) 0.0686(19) Uani 1 1 d U . .
F3G F 0.5752(4) 0.6379(3) 1.1297(4) 0.0650(18) Uani 1 1 d U . .
F4G F 0.6328(3) 0.5872(3) 1.0626(3) 0.0480(15) Uani 1 1 d U . .
F5G F 0.5627(4) 0.4421(3) 1.0044(4) 0.0612(17) Uani 1 1 d U . .
F6G F 0.5085(3) 0.4876(3) 1.0800(3) 0.0509(15) Uani 1 1 d U . .
C1G C 0.6678(6) 0.5843(6) 1.1849(7) 0.051(2) Uani 1 1 d U . .
C2G C 0.6045(6) 0.5757(6) 1.1039(6) 0.038(2) Uani 1 1 d U . .
C3G C 0.5343(6) 0.5023(6) 1.0376(6) 0.047(2) Uani 1 1 d U . .
I1H I -0.00113(4) 0.70389(4) 0.42715(4) 0.03542(16) Uani 1 1 d D . .
F1HA F 0.1130(4) 0.6283(12) 0.4867(6) 0.036(2) Uani 0.780(6) 1 d PDU A 1
F2HA F 0.0103(4) 0.5457(3) 0.3600(3) 0.0380(19) Uani 0.780(6) 1 d PDU A 1
F3HA F -0.0744(4) 0.5807(7) 0.4437(5) 0.0346(18) Uani 0.780(6) 1 d PDU A 1
F4HA F 0.0406(4) 0.6437(4) 0.5627(4) 0.0383(18) Uani 0.780(6) 1 d PDU A 1
F5HA F 0.0860(4) 0.5095(6) 0.4997(4) 0.0289(17) Uani 0.780(6) 1 d PDU A 1
F6HA F -0.0344(4) 0.4509(4) 0.3910(4) 0.0337(18) Uani 0.780(6) 1 d PDU A 1
C1HA C 0.0350(5) 0.6080(4) 0.4374(4) 0.029(2) Uani 0.780(6) 1 d PDU A 1
C2HA C 0.0019(5) 0.5860(4) 0.4801(4) 0.0280(17) Uani 0.780(6) 1 d PDU A 1
C3HA C 0.0115(4) 0.5083(4) 0.4736(4) 0.030(2) Uani 0.780(6) 1 d PDU . 1
F1HB F 0.1156(16) 0.641(5) 0.498(2) 0.036(2) Uani 0.220(6) 1 d PDU A 2
F2HB F 0.0805(13) 0.7013(12) 0.5878(12) 0.032(5) Uani 0.220(6) 1 d PDU A 2
F3HB F -0.0631(18) 0.598(3) 0.4711(19) 0.0346(18) Uani 0.220(6) 1 d PDU A 2
F4HB F -0.0235(13) 0.5301(12) 0.3873(12) 0.034(5) Uani 0.220(6) 1 d PDU A 2
F5HB F 0.0959(15) 0.526(2) 0.5291(16) 0.0289(17) Uani 0.220(6) 1 d PDU A 2
F6HB F 0.0435(13) 0.5870(14) 0.6005(13) 0.032(5) Uani 0.220(6) 1 d PDU A 2
C1HB C 0.0546(11) 0.6554(10) 0.5047(10) 0.029(2) Uani 0.220(6) 1 d PDU A 2
C2HB C -0.0012(12) 0.5781(11) 0.4691(11) 0.0280(17) Uani 0.220(6) 1 d PDU A 2
C3HB C 0.0291(10) 0.5395(6) 0.5219(11) 0.030(2) Uani 0.220(6) 1 d PDU . 2
I1K I 0.07324(4) 0.30574(4) 0.79985(4) 0.03524(16) Uani 1 1 d D B 2
F3K F -0.0199(4) 0.4259(3) 0.8513(3) 0.071(2) Uani 1 1 d DU B 2
F4K F -0.0221(4) 0.3586(3) 0.9023(4) 0.0681(19) Uani 1 1 d DU B 2
F5K F 0.0885(3) 0.4930(3) 1.0670(3) 0.0580(17) Uani 1 1 d DU C 2
F6K F 0.0685(3) 0.5539(3) 1.0026(3) 0.0574(16) Uani 1 1 d DU D 2
C2K C 0.0227(5) 0.4190(4) 0.9182(5) 0.037(2) Uani 1 1 d DU B 2
C3K C 0.0363(4) 0.4932(5) 0.9975(5) 0.041(2) Uani 1 1 d DU . 2
F1KA F 0.1152(4) 0.3595(4) 0.9721(4) 0.051(2) Uani 0.698(5) 1 d PDU E 1
F2KA F 0.1542(6) 0.4512(4) 0.9632(4) 0.053(3) Uani 0.698(5) 1 d PDU E 1
C1KA C 0.0945(6) 0.3898(5) 0.9239(6) 0.042(3) Uani 0.698(5) 1 d PDU E 1
F1KB F 0.1065(10) 0.4733(5) 0.8962(9) 0.051(2) Uani 0.302(5) 1 d PD B 2
F2KB F 0.1508(15) 0.4295(8) 0.9783(6) 0.053(3) Uani 0.302(5) 1 d PD B 2
C1KB C 0.0896(11) 0.4157(6) 0.9042(9) 0.042(3) Uani 0.302(5) 1 d PD B 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
O1W H1WA 0.9500(12) . ?
O1W H1WB 0.9500(14) . ?
O2W H2WA 0.9500(13) . ?
O2W H2WB 0.9500(11) . ?
Rb1A O2A 2.845(6) . ?
Rb1A O6A 2.859(5) . ?
Rb1A O3A 2.860(5) . ?
Rb1A O1A 2.906(5) . ?
Rb1A O5A 2.912(5) . ?
Rb1A O4A 2.924(5) . ?
Rb1A N1A 2.976(6) . ?
Rb1A N2A 3.019(6) . ?
N1A C12A 1.451(10) . ?
N1A C13A 1.470(9) . ?
N1A C1A 1.472(10) . ?
N2A C18A 1.444(9) . ?
N2A C6A 1.478(9) . ?
N2A C7A 1.492(9) . ?
O1A C3A 1.417(9) . ?
O1A C2A 1.430(9) . ?
O2A C4A 1.431(8) . ?
O2A C5A 1.446(9) . ?
O3A C9A 1.425(9) . ?
O3A C8A 1.435(8) . ?
O4A C10A 1.432(9) . ?
O4A C11A 1.438(9) . ?
O5A C14A 1.426(9) . ?
O5A C15A 1.430(8) . ?
O6A C17A 1.422(8) . ?
O6A C16A 1.432(8) . ?
C1A C2A 1.517(11) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.508(11) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.500(10) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.499(10) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.492(10) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.505(11) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.511(10) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.495(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.521(10) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
Rb1B O4B 2.849(5) . ?
Rb1B O1B 2.870(5) . ?
Rb1B O5B 2.871(5) . ?
Rb1B O2B 2.888(5) . ?
Rb1B O6B 2.905(5) . ?
Rb1B O3B 2.917(5) . ?
Rb1B N2B 2.982(7) . ?
Rb1B N1B 3.038(7) . ?
O1B C2B 1.411(9) . ?
O1B C3B 1.459(9) . ?
O2B C4B 1.405(9) . ?
O2B C5B 1.434(9) . ?
O3B C9B 1.428(9) . ?
O3B C8B 1.444(9) . ?
O4B C10B 1.430(9) . ?
O4B C11B 1.438(9) . ?
O5B C14B 1.410(9) . ?
O5B C15B 1.414(9) . ?
O6B C16B 1.422(9) . ?
O6B C17B 1.427(8) . ?
N1B C1B 1.465(9) . ?
N1B C12B 1.469(9) . ?
N1B C13B 1.477(9) . ?
N2B C7B 1.465(9) . ?
N2B C18B 1.471(9) . ?
N2B C6B 1.483(10) . ?
C1B C2B 1.518(10) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.484(11) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.488(11) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.502(11) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.467(11) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.516(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.504(10) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.480(11) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.522(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
Rb1C O4C 2.826(5) . ?
Rb1C O5C 2.858(5) . ?
Rb1C O1C 2.859(6) . ?
Rb1C O2C 2.884(5) . ?
Rb1C O6C 2.914(5) . ?
Rb1C O3C 2.936(5) . ?
Rb1C N2C 2.990(7) . ?
Rb1C N1C 3.032(7) . ?
O1C C2C 1.425(10) . ?
O1C C3C 1.438(9) . ?
O2C C4C 1.420(10) . ?
O2C C5C 1.427(9) . ?
O3C C8C 1.440(9) . ?
O3C C9C 1.453(9) . ?
O4C C10C 1.411(9) . ?
O4C C11C 1.440(9) . ?
O5C C15C 1.431(9) . ?
O5C C14C 1.436(10) . ?
O6C C16C 1.421(9) . ?
O6C C17C 1.430(10) . ?
N1C C12C 1.465(10) . ?
N1C C1C 1.476(11) . ?
N1C C13C 1.488(10) . ?
N2C C7C 1.467(10) . ?
N2C C18C 1.473(10) . ?
N2C C6C 1.479(10) . ?
C1C C2C 1.470(11) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.493(11) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.499(12) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C C8C 1.502(10) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C C10C 1.485(10) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.499(11) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.526(11) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C C16C 1.496(12) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.490(11) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
I1D C1D 2.173(8) . ?
I2D C6D 2.167(8) . ?
F1D C1D 1.343(9) . ?
F2D C1D 1.343(9) . ?
F3D C2D 1.346(8) . ?
F4D C2D 1.349(9) . ?
F5D C3D 1.354(8) . ?
F6D C3D 1.349(9) . ?
F7D C4D 1.350(8) . ?
F8D C4D 1.356(8) . ?
F9D C5D 1.348(8) . ?
F10D C5D 1.359(8) . ?
F11D C6D 1.374(8) . ?
F12D C6D 1.336(8) . ?
C1D C2D 1.554(12) . ?
C2D C3D 1.544(10) . ?
C3D C4D 1.566(11) . ?
C4D C5D 1.530(10) . ?
C5D C6D 1.525(11) . ?
I1E C1E 2.150(8) . ?
I2E C6E 2.158(8) . ?
F1E C1E 1.362(9) . ?
F2E C1E 1.341(9) . ?
F3E C2E 1.362(9) . ?
F4E C2E 1.354(8) . ?
F5E C3E 1.344(9) . ?
F6E C3E 1.341(8) . ?
F7E C4E 1.337(8) . ?
F8E C4E 1.349(8) . ?
F9E C5E 1.358(9) . ?
F10E C5E 1.346(9) . ?
F11E C6E 1.343(9) . ?
F12E C6E 1.341(9) . ?
C1E C2E 1.539(11) . ?
C2E C3E 1.538(11) . ?
C3E C4E 1.552(10) . ?
C4E C5E 1.563(11) . ?
C5E C6E 1.510(11) . ?
I1F C1F 2.141(10) . ?
I2F C6F 2.154(9) . ?
F1F C1F 1.340(9) . ?
F2F C1F 1.385(9) . ?
F3F C2F 1.346(8) . ?
F4F C2F 1.335(8) . ?
F5F C3F 1.351(8) . ?
F6F C3F 1.354(9) . ?
F7F C4F 1.352(8) . ?
F8F C4F 1.350(8) . ?
F9F C5F 1.322(8) . ?
F10F C5F 1.355(8) . ?
F11F C6F 1.339(9) . ?
F12F C6F 1.344(9) . ?
C1F C2F 1.522(11) . ?
C2F C3F 1.567(12) . ?
C3F C4F 1.533(11) . ?
C4F C5F 1.549(12) . ?
C5F C6F 1.543(11) . ?
I1G C1G 2.186(11) . ?
F1G C1G 1.378(10) . ?
F2G C1G 1.327(10) . ?
F3G C2G 1.397(9) . ?
F4G C2G 1.351(9) . ?
F5G C3G 1.392(11) . ?
F6G C3G 1.370(9) . ?
C1G C2G 1.493(13) . ?
C2G C3G 1.541(14) . ?
C3G C3G 1.493(19) 2_667 ?
I1H C1HB 2.180(9) . ?
I1H C1HA 2.181(8) . ?
F1HA C1HA 1.341(5) . ?
F2HA C1HA 1.342(5) . ?
F3HA C2HA 1.343(5) . ?
F4HA C2HA 1.342(5) . ?
F5HA C3HA 1.342(5) . ?
F6HA C3HA 1.344(5) . ?
C1HA C2HA 1.562(7) . ?
C2HA C3HA 1.561(7) . ?
C3HA C3HA 1.562(7) 2_566 ?
F1HB C1HB 1.342(5) . ?
F2HB C1HB 1.341(5) . ?
F3HB C2HB 1.342(5) . ?
F4HB C2HB 1.342(5) . ?
F5HB C3HB 1.342(5) . ?
F6HB C3HB 1.343(5) . ?
C1HB C2HB 1.561(8) . ?
C2HB C3HB 1.561(8) . ?
C3HB C3HB 1.562(8) 2_566 ?
I1K C1KB 2.164(11) . ?
F3K C2K 1.338(5) . ?
F4K C2K 1.343(5) . ?
F5K C3K 1.343(5) . ?
F6K C3K 1.344(5) . ?
C2K C1KB 1.525(19) . ?
C2K C3K 1.535(12) . ?
C3K C3K 1.550(16) 2_567 ?
F1KA C1KA 1.342(5) . ?
F2KA C1KA 1.343(5) . ?
F1KB C1KB 1.342(6) . ?
F2KB C1KB 1.342(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
H1WA O1W H1WB 109.0(11) . . ?
H2WA O2W H2WB 109.2(11) . . ?
O2A Rb1A O6A 94.03(15) . . ?
O2A Rb1A O3A 97.18(15) . . ?
O6A Rb1A O3A 101.82(14) . . ?
O2A Rb1A O1A 59.82(15) . . ?
O6A Rb1A O1A 134.39(14) . . ?
O3A Rb1A O1A 117.02(15) . . ?
O2A Rb1A O5A 113.20(14) . . ?
O6A Rb1A O5A 59.06(14) . . ?
O3A Rb1A O5A 144.10(15) . . ?
O1A Rb1A O5A 95.35(15) . . ?
O2A Rb1A O4A 139.30(15) . . ?
O6A Rb1A O4A 121.64(15) . . ?
O3A Rb1A O4A 59.41(15) . . ?
O1A Rb1A O4A 99.23(15) . . ?
O5A Rb1A O4A 102.54(15) . . ?
O2A Rb1A N1A 120.54(17) . . ?
O6A Rb1A N1A 118.99(16) . . ?
O3A Rb1A N1A 119.26(16) . . ?
O1A Rb1A N1A 61.99(18) . . ?
O5A Rb1A N1A 61.33(16) . . ?
O4A Rb1A N1A 61.17(16) . . ?
O2A Rb1A N2A 60.33(16) . . ?
O6A Rb1A N2A 60.42(15) . . ?
O3A Rb1A N2A 60.54(15) . . ?
O1A Rb1A N2A 118.91(17) . . ?
O5A Rb1A N2A 118.24(15) . . ?
O4A Rb1A N2A 118.43(15) . . ?
N1A Rb1A N2A 179.10(19) . . ?
C12A N1A C13A 109.7(7) . . ?
C12A N1A C1A 109.3(6) . . ?
C13A N1A C1A 109.9(6) . . ?
C18A N2A C6A 111.8(6) . . ?
C18A N2A C7A 111.3(6) . . ?
C6A N2A C7A 108.1(6) . . ?
C3A O1A C2A 110.7(6) . . ?
C4A O2A C5A 112.4(6) . . ?
C9A O3A C8A 111.6(5) . . ?
C10A O4A C11A 111.1(6) . . ?
C14A O5A C15A 110.6(6) . . ?
C17A O6A C16A 111.2(5) . . ?
N1A C1A C2A 114.2(7) . . ?
N1A C1A H1A1 108.7 . . ?
C2A C1A H1A1 108.7 . . ?
N1A C1A H1A2 108.7 . . ?
C2A C1A H1A2 108.7 . . ?
H1A1 C1A H1A2 107.6 . . ?
O1A C2A C1A 110.2(7) . . ?
O1A C2A H2A1 109.6 . . ?
C1A C2A H2A1 109.6 . . ?
O1A C2A H2A2 109.6 . . ?
C1A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
O1A C3A C4A 110.1(6) . . ?
O1A C3A H3A1 109.6 . . ?
C4A C3A H3A1 109.6 . . ?
O1A C3A H3A2 109.6 . . ?
C4A C3A H3A2 109.6 . . ?
H3A1 C3A H3A2 108.2 . . ?
O2A C4A C3A 108.7(7) . . ?
O2A C4A H4A1 110.0 . . ?
C3A C4A H4A1 110.0 . . ?
O2A C4A H4A2 110.0 . . ?
C3A C4A H4A2 110.0 . . ?
H4A1 C4A H4A2 108.3 . . ?
O2A C5A C6A 110.3(7) . . ?
O2A C5A H5A1 109.6 . . ?
C6A C5A H5A1 109.6 . . ?
O2A C5A H5A2 109.6 . . ?
C6A C5A H5A2 109.6 . . ?
H5A1 C5A H5A2 108.1 . . ?
N2A C6A C5A 115.0(6) . . ?
N2A C6A H6A1 108.5 . . ?
C5A C6A H6A1 108.5 . . ?
N2A C6A H6A2 108.5 . . ?
C5A C6A H6A2 108.5 . . ?
H6A1 C6A H6A2 107.5 . . ?
N2A C7A C8A 114.1(7) . . ?
N2A C7A H7A1 108.7 . . ?
C8A C7A H7A1 108.7 . . ?
N2A C7A H7A2 108.7 . . ?
C8A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
O3A C8A C7A 110.3(6) . . ?
O3A C8A H8A1 109.6 . . ?
C7A C8A H8A1 109.6 . . ?
O3A C8A H8A2 109.6 . . ?
C7A C8A H8A2 109.6 . . ?
H8A1 C8A H8A2 108.1 . . ?
O3A C9A C10A 110.1(6) . . ?
O3A C9A H9A1 109.6 . . ?
C10A C9A H9A1 109.6 . . ?
O3A C9A H9A2 109.6 . . ?
C10A C9A H9A2 109.6 . . ?
H9A1 C9A H9A2 108.2 . . ?
O4A C10A C9A 110.1(6) . . ?
O4A C10A H10A 109.6 . . ?
C9A C10A H10A 109.6 . . ?
O4A C10A H10B 109.6 . . ?
C9A C10A H10B 109.6 . . ?
H10A C10A H10B 108.2 . . ?
O4A C11A C12A 110.3(7) . . ?
O4A C11A H11A 109.6 . . ?
C12A C11A H11A 109.6 . . ?
O4A C11A H11B 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
N1A C12A C11A 115.5(8) . . ?
N1A C12A H12A 108.4 . . ?
C11A C12A H12A 108.4 . . ?
N1A C12A H12B 108.4 . . ?
C11A C12A H12B 108.4 . . ?
H12A C12A H12B 107.5 . . ?
N1A C13A C14A 114.8(6) . . ?
N1A C13A H13A 108.6 . . ?
C14A C13A H13A 108.6 . . ?
N1A C13A H13B 108.6 . . ?
C14A C13A H13B 108.6 . . ?
H13A C13A H13B 107.5 . . ?
O5A C14A C13A 109.4(7) . . ?
O5A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
O5A C14A H14B 109.8 . . ?
C13A C14A H14B 109.8 . . ?
H14A C14A H14B 108.2 . . ?
O5A C15A C16A 110.6(6) . . ?
O5A C15A H15A 109.5 . . ?
C16A C15A H15A 109.5 . . ?
O5A C15A H15B 109.5 . . ?
C16A C15A H15B 109.5 . . ?
H15A C15A H15B 108.1 . . ?
O6A C16A C15A 109.8(6) . . ?
O6A C16A H16A 109.7 . . ?
C15A C16A H16A 109.7 . . ?
O6A C16A H16B 109.7 . . ?
C15A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
O6A C17A C18A 108.5(6) . . ?
O6A C17A H17A 110.0 . . ?
C18A C17A H17A 110.0 . . ?
O6A C17A H17B 110.0 . . ?
C18A C17A H17B 110.0 . . ?
H17A C17A H17B 108.4 . . ?
N2A C18A C17A 116.4(6) . . ?
N2A C18A H18A 108.2 . . ?
C17A C18A H18A 108.2 . . ?
N2A C18A H18B 108.2 . . ?
C17A C18A H18B 108.2 . . ?
H18A C18A H18B 107.3 . . ?
O4B Rb1B O1B 94.75(16) . . ?
O4B Rb1B O5B 98.15(16) . . ?
O1B Rb1B O5B 98.57(15) . . ?
O4B Rb1B O2B 114.20(15) . . ?
O1B Rb1B O2B 60.21(16) . . ?
O5B Rb1B O2B 141.58(16) . . ?
O4B Rb1B O6B 140.34(15) . . ?
O1B Rb1B O6B 119.56(15) . . ?
O5B Rb1B O6B 59.99(16) . . ?
O2B Rb1B O6B 100.71(16) . . ?
O4B Rb1B O3B 60.05(16) . . ?
O1B Rb1B O3B 136.16(14) . . ?
O5B Rb1B O3B 118.84(15) . . ?
O2B Rb1B O3B 95.88(16) . . ?
O6B Rb1B O3B 99.64(14) . . ?
O4B Rb1B N2B 119.78(17) . . ?
O1B Rb1B N2B 119.90(18) . . ?
O5B Rb1B N2B 120.33(16) . . ?
O2B Rb1B N2B 61.01(17) . . ?
O6B Rb1B N2B 61.58(16) . . ?
O3B Rb1B N2B 61.07(18) . . ?
O4B Rb1B N1B 60.32(17) . . ?
O1B Rb1B N1B 60.17(17) . . ?
O5B Rb1B N1B 59.51(16) . . ?
O2B Rb1B N1B 119.09(17) . . ?
O6B Rb1B N1B 118.26(16) . . ?
O3B Rb1B N1B 119.00(18) . . ?
N2B Rb1B N1B 179.84(16) . . ?
C2B O1B C3B 112.3(6) . . ?
C4B O2B C5B 111.1(7) . . ?
C9B O3B C8B 110.6(5) . . ?
C10B O4B C11B 112.4(6) . . ?
C14B O5B C15B 112.1(6) . . ?
C16B O6B C17B 111.6(6) . . ?
C1B N1B C12B 110.2(6) . . ?
C1B N1B C13B 110.0(6) . . ?
C12B N1B C13B 110.1(7) . . ?
C7B N2B C18B 109.9(6) . . ?
C7B N2B C6B 109.6(6) . . ?
C18B N2B C6B 109.4(7) . . ?
N1B C1B C2B 115.2(6) . . ?
N1B C1B H1B1 108.5 . . ?
C2B C1B H1B1 108.5 . . ?
N1B C1B H1B2 108.5 . . ?
C2B C1B H1B2 108.5 . . ?
H1B1 C1B H1B2 107.5 . . ?
O1B C2B C1B 110.4(6) . . ?
O1B C2B H2B1 109.6 . . ?
C1B C2B H2B1 109.6 . . ?
O1B C2B H2B2 109.6 . . ?
C1B C2B H2B2 109.6 . . ?
H2B1 C2B H2B2 108.1 . . ?
O1B C3B C4B 110.5(6) . . ?
O1B C3B H3B1 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
O1B C3B H3B2 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
Rb1B C3B H3B2 154.1 . . ?
H3B1 C3B H3B2 108.1 . . ?
O2B C4B C3B 111.1(8) . . ?
O2B C4B H4B1 109.4 . . ?
C3B C4B H4B1 109.4 . . ?
O2B C4B H4B2 109.4 . . ?
C3B C4B H4B2 109.4 . . ?
H4B1 C4B H4B2 108.0 . . ?
O2B C5B C6B 109.4(8) . . ?
O2B C5B H5B1 109.8 . . ?
C6B C5B H5B1 109.8 . . ?
O2B C5B H5B2 109.8 . . ?
C6B C5B H5B2 109.8 . . ?
H5B1 C5B H5B2 108.2 . . ?
N2B C6B C5B 115.2(7) . . ?
N2B C6B H6B1 108.5 . . ?
C5B C6B H6B1 108.5 . . ?
N2B C6B H6B2 108.5 . . ?
C5B C6B H6B2 108.5 . . ?
H6B1 C6B H6B2 107.5 . . ?
N2B C7B C8B 114.5(7) . . ?
N2B C7B H7B1 108.6 . . ?
C8B C7B H7B1 108.6 . . ?
N2B C7B H7B2 108.6 . . ?
C8B C7B H7B2 108.6 . . ?
H7B1 C7B H7B2 107.6 . . ?
O3B C8B C7B 109.4(6) . . ?
O3B C8B H8B1 109.8 . . ?
C7B C8B H8B1 109.8 . . ?
O3B C8B H8B2 109.8 . . ?
C7B C8B H8B2 109.8 . . ?
H8B1 C8B H8B2 108.2 . . ?
O3B C9B C10B 110.2(6) . . ?
O3B C9B H9B1 109.6 . . ?
C10B C9B H9B1 109.6 . . ?
O3B C9B H9B2 109.6 . . ?
C10B C9B H9B2 109.6 . . ?
H9B1 C9B H9B2 108.1 . . ?
O4B C10B C9B 111.3(7) . . ?
O4B C10B H10C 109.4 . . ?
C9B C10B H10C 109.4 . . ?
O4B C10B H10D 109.4 . . ?
C9B C10B H10D 109.4 . . ?
H10C C10B H10D 108.0 . . ?
O4B C11B C12B 108.3(7) . . ?
O4B C11B H11C 110.0 . . ?
C12B C11B H11C 110.0 . . ?
O4B C11B H11D 110.0 . . ?
C12B C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
N1B C12B C11B 115.1(7) . . ?
N1B C12B H12C 108.5 . . ?
C11B C12B H12C 108.5 . . ?
N1B C12B H12D 108.5 . . ?
C11B C12B H12D 108.5 . . ?
H12C C12B H12D 107.5 . . ?
N1B C13B C14B 114.4(7) . . ?
N1B C13B H13C 108.7 . . ?
C14B C13B H13C 108.7 . . ?
N1B C13B H13D 108.7 . . ?
C14B C13B H13D 108.7 . . ?
H13C C13B H13D 107.6 . . ?
O5B C14B C13B 110.2(6) . . ?
O5B C14B H14C 109.6 . . ?
C13B C14B H14C 109.6 . . ?
O5B C14B H14D 109.6 . . ?
C13B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
O5B C15B C16B 110.2(7) . . ?
O5B C15B H15C 109.6 . . ?
C16B C15B H15C 109.6 . . ?
O5B C15B H15D 109.6 . . ?
C16B C15B H15D 109.6 . . ?
H15C C15B H15D 108.1 . . ?
O6B C16B C15B 110.7(6) . . ?
O6B C16B H16C 109.5 . . ?
C15B C16B H16C 109.5 . . ?
O6B C16B H16D 109.5 . . ?
C15B C16B H16D 109.5 . . ?
H16C C16B H16D 108.1 . . ?
O6B C17B C18B 109.7(6) . . ?
O6B C17B H17C 109.7 . . ?
C18B C17B H17C 109.7 . . ?
O6B C17B H17D 109.7 . . ?
C18B C17B H17D 109.7 . . ?
H17C C17B H17D 108.2 . . ?
N2B C18B C17B 113.1(7) . . ?
N2B C18B H18C 109.0 . . ?
C17B C18B H18C 109.0 . . ?
N2B C18B H18D 109.0 . . ?
C17B C18B H18D 109.0 . . ?
H18C C18B H18D 107.8 . . ?
O4C Rb1C O5C 99.01(15) . . ?
O4C Rb1C O1C 95.30(17) . . ?
O5C Rb1C O1C 98.34(17) . . ?
O4C Rb1C O2C 114.66(15) . . ?
O5C Rb1C O2C 140.44(14) . . ?
O1C Rb1C O2C 60.03(17) . . ?
O4C Rb1C O6C 140.69(16) . . ?
O5C Rb1C O6C 59.31(17) . . ?
O1C Rb1C O6C 118.66(15) . . ?
O2C Rb1C O6C 100.05(16) . . ?
O4C Rb1C O3C 59.86(16) . . ?
O5C Rb1C O3C 118.90(16) . . ?
O1C Rb1C O3C 136.76(15) . . ?
O2C Rb1C O3C 96.54(15) . . ?
O6C Rb1C O3C 99.92(16) . . ?
O4C Rb1C N2C 119.35(17) . . ?
O5C Rb1C N2C 119.27(18) . . ?
O1C Rb1C N2C 120.52(18) . . ?
O2C Rb1C N2C 61.78(19) . . ?
O6C Rb1C N2C 61.36(17) . . ?
O3C Rb1C N2C 60.73(16) . . ?
O4C Rb1C N1C 60.38(17) . . ?
O5C Rb1C N1C 60.90(19) . . ?
O1C Rb1C N1C 59.58(19) . . ?
O2C Rb1C N1C 118.2(2) . . ?
O6C Rb1C N1C 118.86(18) . . ?
O3C Rb1C N1C 119.01(17) . . ?
N2C Rb1C N1C 179.72(18) . . ?
C2C O1C C3C 113.9(7) . . ?
C4C O2C C5C 110.1(6) . . ?
C8C O3C C9C 111.4(6) . . ?
C10C O4C C11C 111.6(6) . . ?
C15C O5C C14C 110.7(6) . . ?
C16C O6C C17C 111.3(7) . . ?
C12C N1C C1C 110.5(8) . . ?
C12C N1C C13C 109.8(6) . . ?
C1C N1C C13C 110.0(7) . . ?
C7C N2C C18C 110.0(7) . . ?
C7C N2C C6C 109.3(6) . . ?
C18C N2C C6C 110.1(6) . . ?
C2C C1C N1C 113.2(7) . . ?
C2C C1C H1C1 108.9 . . ?
N1C C1C H1C1 108.9 . . ?
C2C C1C H1C2 108.9 . . ?
N1C C1C H1C2 108.9 . . ?
H1C1 C1C H1C2 107.8 . . ?
O1C C2C C1C 111.9(8) . . ?
O1C C2C H2C1 109.2 . . ?
C1C C2C H2C1 109.2 . . ?
O1C C2C H2C2 109.2 . . ?
C1C C2C H2C2 109.2 . . ?
H2C1 C2C H2C2 107.9 . . ?
O1C C3C C4C 110.8(7) . . ?
O1C C3C H3C1 109.5 . . ?
C4C C3C H3C1 109.5 . . ?
O1C C3C H3C2 109.5 . . ?
C4C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 108.1 . . ?
O2C C4C C3C 110.6(7) . . ?
O2C C4C H4C1 109.5 . . ?
C3C C4C H4C1 109.5 . . ?
O2C C4C H4C2 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 108.1 . . ?
O2C C5C C6C 111.0(6) . . ?
O2C C5C H5C1 109.4 . . ?
C6C C5C H5C1 109.4 . . ?
O2C C5C H5C2 109.4 . . ?
C6C C5C H5C2 109.4 . . ?
H5C1 C5C H5C2 108.0 . . ?
N2C C6C C5C 113.7(7) . . ?
N2C C6C H6C1 108.8 . . ?
C5C C6C H6C1 108.8 . . ?
N2C C6C H6C2 108.8 . . ?
C5C C6C H6C2 108.8 . . ?
H6C1 C6C H6C2 107.7 . . ?
N2C C7C C8C 115.4(8) . . ?
N2C C7C H7C1 108.4 . . ?
C8C C7C H7C1 108.4 . . ?
N2C C7C H7C2 108.4 . . ?
C8C C7C H7C2 108.4 . . ?
H7C1 C7C H7C2 107.5 . . ?
O3C C8C C7C 109.3(6) . . ?
O3C C8C H8C1 109.8 . . ?
C7C C8C H8C1 109.8 . . ?
O3C C8C H8C2 109.8 . . ?
C7C C8C H8C2 109.8 . . ?
H8C1 C8C H8C2 108.3 . . ?
O3C C9C C10C 111.0(6) . . ?
O3C C9C H9C1 109.4 . . ?
C10C C9C H9C1 109.4 . . ?
O3C C9C H9C2 109.4 . . ?
C10C C9C H9C2 109.4 . . ?
H9C1 C9C H9C2 108.0 . . ?
O4C C10C C9C 108.6(6) . . ?
O4C C10C H10E 110.0 . . ?
C9C C10C H10E 110.0 . . ?
O4C C10C H10F 110.0 . . ?
C9C C10C H10F 110.0 . . ?
H10E C10C H10F 108.3 . . ?
O4C C11C C12C 110.2(7) . . ?
O4C C11C H11E 109.6 . . ?
C12C C11C H11E 109.6 . . ?
O4C C11C H11F 109.6 . . ?
C12C C11C H11F 109.6 . . ?
H11E C11C H11F 108.1 . . ?
N1C C12C C11C 114.4(8) . . ?
N1C C12C H12E 108.6 . . ?
C11C C12C H12E 108.7 . . ?
N1C C12C H12F 108.6 . . ?
C11C C12C H12F 108.6 . . ?
H12E C12C H12F 107.6 . . ?
N1C C13C C14C 114.6(7) . . ?
N1C C13C H13E 108.6 . . ?
C14C C13C H13E 108.6 . . ?
N1C C13C H13F 108.6 . . ?
C14C C13C H13F 108.6 . . ?
H13E C13C H13F 107.6 . . ?
O5C C14C C13C 109.6(7) . . ?
O5C C14C H14E 109.7 . . ?
C13C C14C H14E 109.7 . . ?
O5C C14C H14F 109.7 . . ?
C13C C14C H14F 109.7 . . ?
H14E C14C H14F 108.2 . . ?
O5C C15C C16C 109.7(7) . . ?
O5C C15C H15E 109.7 . . ?
C16C C15C H15E 109.7 . . ?
O5C C15C H15F 109.7 . . ?
C16C C15C H15F 109.7 . . ?
H15E C15C H15F 108.2 . . ?
O6C C16C C15C 110.8(8) . . ?
O6C C16C H16E 109.5 . . ?
C15C C16C H16E 109.5 . . ?
O6C C16C H16F 109.5 . . ?
C15C C16C H16F 109.5 . . ?
H16E C16C H16F 108.1 . . ?
O6C C17C C18C 110.8(8) . . ?
O6C C17C H17E 109.5 . . ?
C18C C17C H17E 109.5 . . ?
O6C C17C H17F 109.5 . . ?
C18C C17C H17F 109.5 . . ?
H17E C17C H17F 108.1 . . ?
N2C C18C C17C 114.4(7) . . ?
N2C C18C H18E 108.7 . . ?
C17C C18C H18E 108.7 . . ?
N2C C18C H18F 108.7 . . ?
C17C C18C H18F 108.7 . . ?
H18E C18C H18F 107.6 . . ?
F1D C1D F2D 108.4(7) . . ?
F1D C1D C2D 109.3(6) . . ?
F2D C1D C2D 109.3(7) . . ?
F1D C1D I1D 108.7(5) . . ?
F2D C1D I1D 109.5(5) . . ?
C2D C1D I1D 111.5(5) . . ?
F3D C2D F4D 109.1(7) . . ?
F3D C2D C3D 108.8(7) . . ?
F4D C2D C3D 107.9(6) . . ?
F3D C2D C1D 108.1(6) . . ?
F4D C2D C1D 108.5(6) . . ?
C3D C2D C1D 114.5(7) . . ?
F6D C3D F5D 108.7(7) . . ?
F6D C3D C2D 108.5(6) . . ?
F5D C3D C2D 108.0(7) . . ?
F6D C3D C4D 108.1(6) . . ?
F5D C3D C4D 106.9(6) . . ?
C2D C3D C4D 116.3(7) . . ?
F7D C4D F8D 108.1(6) . . ?
F7D C4D C5D 107.8(6) . . ?
F8D C4D C5D 108.0(6) . . ?
F7D C4D C3D 108.1(6) . . ?
F8D C4D C3D 107.3(6) . . ?
C5D C4D C3D 117.3(7) . . ?
F9D C5D F10D 108.0(6) . . ?
F9D C5D C6D 106.9(6) . . ?
F10D C5D C6D 107.9(6) . . ?
F9D C5D C4D 108.5(6) . . ?
F10D C5D C4D 107.9(6) . . ?
C6D C5D C4D 117.3(7) . . ?
F12D C6D F11D 106.8(6) . . ?
F12D C6D C5D 110.2(6) . . ?
F11D C6D C5D 108.6(6) . . ?
F12D C6D I2D 109.5(5) . . ?
F11D C6D I2D 108.4(5) . . ?
C5D C6D I2D 113.2(5) . . ?
F2E C1E F1E 107.0(7) . . ?
F2E C1E C2E 108.6(7) . . ?
F1E C1E C2E 108.6(7) . . ?
F2E C1E I1E 109.4(5) . . ?
F1E C1E I1E 108.8(5) . . ?
C2E C1E I1E 114.3(6) . . ?
F4E C2E F3E 107.2(7) . . ?
F4E C2E C3E 108.3(6) . . ?
F3E C2E C3E 108.6(6) . . ?
F4E C2E C1E 108.2(6) . . ?
F3E C2E C1E 107.6(7) . . ?
C3E C2E C1E 116.6(7) . . ?
F6E C3E F5E 108.9(7) . . ?
F6E C3E C2E 107.0(6) . . ?
F5E C3E C2E 109.3(6) . . ?
F6E C3E C4E 107.8(6) . . ?
F5E C3E C4E 107.8(6) . . ?
C2E C3E C4E 115.9(7) . . ?
F7E C4E F8E 107.0(7) . . ?
F7E C4E C3E 109.0(6) . . ?
F8E C4E C3E 109.3(6) . . ?
F7E C4E C5E 108.9(6) . . ?
F8E C4E C5E 107.8(6) . . ?
C3E C4E C5E 114.6(7) . . ?
F10E C5E F9E 106.8(7) . . ?
F10E C5E C6E 108.3(6) . . ?
F9E C5E C6E 109.2(7) . . ?
F10E C5E C4E 108.3(6) . . ?
F9E C5E C4E 107.6(6) . . ?
C6E C5E C4E 116.2(7) . . ?
F12E C6E F11E 107.2(7) . . ?
F12E C6E C5E 108.3(6) . . ?
F11E C6E C5E 109.2(7) . . ?
F12E C6E I2E 108.8(5) . . ?
F11E C6E I2E 109.6(5) . . ?
C5E C6E I2E 113.6(6) . . ?
F1F C1F F2F 105.3(7) . . ?
F1F C1F C2F 109.9(7) . . ?
F2F C1F C2F 108.6(7) . . ?
F1F C1F I1F 111.2(6) . . ?
F2F C1F I1F 107.9(6) . . ?
C2F C1F I1F 113.6(6) . . ?
F4F C2F F3F 108.4(6) . . ?
F4F C2F C1F 107.8(7) . . ?
F3F C2F C1F 108.3(7) . . ?
F4F C2F C3F 107.7(7) . . ?
F3F C2F C3F 107.6(6) . . ?
C1F C2F C3F 116.9(7) . . ?
F5F C3F F6F 107.4(7) . . ?
F5F C3F C4F 107.9(7) . . ?
F6F C3F C4F 108.6(7) . . ?
F5F C3F C2F 108.1(7) . . ?
F6F C3F C2F 107.7(7) . . ?
C4F C3F C2F 116.8(7) . . ?
F8F C4F F7F 107.7(6) . . ?
F8F C4F C3F 108.8(7) . . ?
F7F C4F C3F 106.8(6) . . ?
F8F C4F C5F 107.5(6) . . ?
F7F C4F C5F 109.5(6) . . ?
C3F C4F C5F 116.3(7) . . ?
F9F C5F F10F 108.0(6) . . ?
F9F C5F C6F 108.7(7) . . ?
F10F C5F C6F 107.6(7) . . ?
F9F C5F C4F 109.4(6) . . ?
F10F C5F C4F 107.7(7) . . ?
C6F C5F C4F 115.3(7) . . ?
F11F C6F F12F 107.0(7) . . ?
F11F C6F C5F 110.3(7) . . ?
F12F C6F C5F 107.8(7) . . ?
F11F C6F I2F 110.1(6) . . ?
F12F C6F I2F 108.7(6) . . ?
C5F C6F I2F 112.7(6) . . ?
F2G C1G F1G 109.2(8) . . ?
F2G C1G C2G 110.7(8) . . ?
F1G C1G C2G 105.2(9) . . ?
F2G C1G I1G 110.6(7) . . ?
F1G C1G I1G 107.8(6) . . ?
C2G C1G I1G 113.1(6) . . ?
F4G C2G F3G 103.8(6) . . ?
F4G C2G C1G 112.1(9) . . ?
F3G C2G C1G 105.2(8) . . ?
F4G C2G C3G 107.9(8) . . ?
F3G C2G C3G 107.1(8) . . ?
C1G C2G C3G 119.5(7) . . ?
F6G C3G F5G 107.1(7) . . ?
F6G C3G C3G 108.6(11) . 2_667 ?
F5G C3G C3G 106.0(11) . 2_667 ?
F6G C3G C2G 108.1(8) . . ?
F5G C3G C2G 106.6(8) . . ?
C3G C3G C2G 119.8(10) 2_667 . ?
C1HB I1H C1HA 30.0(5) . . ?
F1HA C1HA F2HA 109.0(6) . . ?
F1HA C1HA C2HA 107.4(12) . . ?
F2HA C1HA C2HA 108.7(6) . . ?
F1HA C1HA I1H 109.6(13) . . ?
F2HA C1HA I1H 110.8(5) . . ?
C2HA C1HA I1H 111.3(6) . . ?
F4HA C2HA F3HA 109.0(6) . . ?
F4HA C2HA C3HA 109.5(6) . . ?
F3HA C2HA C3HA 108.1(8) . . ?
F4HA C2HA C1HA 106.5(5) . . ?
F3HA C2HA C1HA 109.7(8) . . ?
C3HA C2HA C1HA 114.0(8) . . ?
F5HA C3HA F6HA 108.3(6) . . ?
F5HA C3HA C2HA 108.2(7) . . ?
F6HA C3HA C2HA 108.0(5) . . ?
F5HA C3HA C3HA 109.8(7) . 2_566 ?
F6HA C3HA C3HA 108.3(6) . 2_566 ?
C2HA C3HA C3HA 114.0(9) . 2_566 ?
F2HB C1HB F1HB 108.8(8) . . ?
F2HB C1HB C2HB 107.3(16) . . ?
F1HB C1HB C2HB 109(4) . . ?
F2HB C1HB I1H 115.6(13) . . ?
F1HB C1HB I1H 105(5) . . ?
C2HB C1HB I1H 111.5(10) . . ?
F3HB C2HB F4HB 108.9(8) . . ?
F3HB C2HB C1HB 104(3) . . ?
F4HB C2HB C1HB 107.6(17) . . ?
F3HB C2HB C3HB 107(3) . . ?
F4HB C2HB C3HB 112.4(17) . . ?
C1HB C2HB C3HB 117.1(11) . . ?
F5HB C3HB F6HB 108.7(8) . . ?
F5HB C3HB C2HB 109(2) . . ?
F6HB C3HB C2HB 110.1(16) . . ?
F5HB C3HB C3HB 107(3) . 2_566 ?
F6HB C3HB C3HB 109(2) . 2_566 ?
C2HB C3HB C3HB 112.8(18) . 2_566 ?
F3K C2K F4K 105.4(6) . . ?
F3K C2K C1KB 90.2(8) . . ?
F4K C2K C1KB 124.3(8) . . ?
F3K C2K C3K 107.0(6) . . ?
F4K C2K C3K 110.1(6) . . ?
C1KB C2K C3K 115.7(9) . . ?
F5K C3K F6K 107.2(6) . . ?
F5K C3K C2K 108.2(6) . . ?
F6K C3K C2K 108.7(6) . . ?
F5K C3K C3K 107.7(7) . 2_567 ?
F6K C3K C3K 107.9(7) . 2_567 ?
C2K C3K C3K 116.8(9) . 2_567 ?
F1KA C1KA F2KA 107.8(7) . . ?
F1KB C1KB F2KB 106.6(8) . . ?
F1KB C1KB C2K 111.6(13) . . ?
F2KB C1KB C2K 103.2(16) . . ?
F1KB C1KB I1K 110.9(8) . . ?
F2KB C1KB I1K 109.5(8) . . ?
C2K C1KB I1K 114.4(9) . . ?

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
C4A O2A C5A C6A 173.8(6) . . . . ?
C18A N2A C6A C5A -161.2(6) . . . . ?
C7A N2A C6A C5A 76.0(8) . . . . ?
O2A C5A C6A N2A 59.7(8) . . . . ?
C18A N2A C7A C8A 72.1(8) . . . . ?
C6A N2A C7A C8A -164.7(6) . . . . ?
C9A O3A C8A C7A 174.2(6) . . . . ?
N2A C7A C8A O3A 63.3(9) . . . . ?
C8A O3A C9A C10A -177.3(6) . . . . ?
C11A O4A C10A C9A -179.8(7) . . . . ?
O3A C9A C10A O4A -65.3(9) . . . . ?
C10A O4A C11A C12A -175.3(7) . . . . ?
C13A N1A C12A C11A -165.3(7) . . . . ?
C1A N1A C12A C11A 74.1(9) . . . . ?
O4A C11A C12A N1A 66.1(9) . . . . ?
C12A N1A C13A C14A 80.8(9) . . . . ?
C1A N1A C13A C14A -158.9(7) . . . . ?
C15A O5A C14A C13A 174.6(6) . . . . ?
N1A C13A C14A O5A 68.2(9) . . . . ?
C14A O5A C15A C16A 171.7(6) . . . . ?
C17A O6A C16A C15A -169.4(6) . . . . ?
O5A C15A C16A O6A -62.2(8) . . . . ?
C16A O6A C17A C18A -178.3(6) . . . . ?
C6A N2A C18A C17A 68.1(9) . . . . ?
C7A N2A C18A C17A -170.8(6) . . . . ?
O6A C17A C18A N2A 63.3(9) . . . . ?
C12B N1B C1B C2B 71.9(9) . . . . ?
C13B N1B C1B C2B -166.6(7) . . . . ?
C3B O1B C2B C1B -177.3(7) . . . . ?
N1B C1B C2B O1B 62.0(10) . . . . ?
C2B O1B C3B C4B -172.8(7) . . . . ?
C5B O2B C4B C3B 176.5(6) . . . . ?
O1B C3B C4B O2B -65.3(9) . . . . ?
C4B O2B C5B C6B 175.8(6) . . . . ?
C7B N2B C6B C5B -160.9(7) . . . . ?
C18B N2B C6B C5B 78.6(9) . . . . ?
O2B C5B C6B N2B 65.8(9) . . . . ?
C18B N2B C7B C8B -165.5(7) . . . . ?
C6B N2B C7B C8B 74.3(9) . . . . ?
C9B O3B C8B C7B -174.7(6) . . . . ?
N2B C7B C8B O3B 68.2(9) . . . . ?
C8B O3B C9B C10B -179.7(7) . . . . ?
C11B O4B C10B C9B -178.3(6) . . . . ?
O3B C9B C10B O4B -67.1(8) . . . . ?
C10B O4B C11B C12B 173.1(6) . . . . ?
C1B N1B C12B C11B -163.1(7) . . . . ?
C13B N1B C12B C11B 75.4(8) . . . . ?
O4B C11B C12B N1B 64.2(8) . . . . ?
C1B N1B C13B C14B 74.8(9) . . . . ?
C12B N1B C13B C14B -163.6(7) . . . . ?
C15B O5B C14B C13B 176.6(7) . . . . ?
N1B C13B C14B O5B 61.6(9) . . . . ?
C14B O5B C15B C16B -174.5(7) . . . . ?
C17B O6B C16B C15B 177.9(7) . . . . ?
O5B C15B C16B O6B -68.4(9) . . . . ?
C16B O6B C17B C18B -178.9(7) . . . . ?
C7B N2B C18B C17B 75.0(8) . . . . ?
C6B N2B C18B C17B -164.7(7) . . . . ?
O6B C17B C18B N2B 70.5(9) . . . . ?
C3C O1C C2C C1C 176.2(7) . . . . ?
N1C C1C C2C O1C 62.3(10) . . . . ?
C2C O1C C3C C4C -174.1(7) . . . . ?
C5C O2C C4C C3C 175.6(7) . . . . ?
C5C O2C C4C Rb1C 125.5(7) . . . . ?
O1C C3C C4C O2C -63.8(9) . . . . ?
C4C O2C C5C C6C 178.3(7) . . . . ?
C7C N2C C6C C5C -161.6(7) . . . . ?
C18C N2C C6C C5C 77.5(9) . . . . ?
O2C C5C C6C N2C 69.1(9) . . . . ?
C18C N2C C7C C8C -165.1(7) . . . . ?
C6C N2C C7C C8C 73.9(9) . . . . ?
C9C O3C C8C C7C -171.8(7) . . . . ?
N2C C7C C8C O3C 66.6(9) . . . . ?
C8C O3C C9C C10C -178.0(7) . . . . ?
C11C O4C C10C C9C -176.1(7) . . . . ?
C11C O4C C10C Rb1C 142.4(7) . . . . ?
O3C C9C C10C O4C -67.4(9) . . . . ?
C10C O4C C11C C12C 170.6(7) . . . . ?
C1C N1C C12C C11C -164.0(7) . . . . ?
C13C N1C C12C C11C 74.5(9) . . . . ?
O4C C11C C12C N1C 62.4(9) . . . . ?
C12C N1C C13C C14C -165.5(8) . . . . ?
C1C N1C C13C C14C 72.7(10) . . . . ?
C15C O5C C14C C13C 176.4(7) . . . . ?
N1C C13C C14C O5C 63.5(11) . . . . ?
C14C O5C C15C C16C -175.6(7) . . . . ?
C17C O6C C16C C15C 176.3(6) . . . . ?
O5C C15C C16C O6C -63.6(8) . . . . ?
C16C O6C C17C C18C 179.1(6) . . . . ?
C7C N2C C18C C17C 76.9(10) . . . . ?
C6C N2C C18C C17C -162.6(8) . . . . ?
O6C C17C C18C N2C 68.7(10) . . . . ?
F1D C1D C2D F3D 172.2(6) . . . . ?
F2D C1D C2D F3D 53.6(8) . . . . ?
I1D C1D C2D F3D -67.6(7) . . . . ?
F1D C1D C2D F4D -69.7(8) . . . . ?
F2D C1D C2D F4D 171.8(6) . . . . ?
I1D C1D C2D F4D 50.6(7) . . . . ?
F1D C1D C2D C3D 50.8(9) . . . . ?
F2D C1D C2D C3D -67.8(9) . . . . ?
I1D C1D C2D C3D 171.0(5) . . . . ?
F3D C2D C3D F6D -68.5(9) . . . . ?
F4D C2D C3D F6D 173.3(6) . . . . ?
C1D C2D C3D F6D 52.5(9) . . . . ?
F3D C2D C3D F5D 173.9(6) . . . . ?
F4D C2D C3D F5D 55.7(9) . . . . ?
C1D C2D C3D F5D -65.1(9) . . . . ?
F3D C2D C3D C4D 53.7(9) . . . . ?
F4D C2D C3D C4D -64.5(9) . . . . ?
C1D C2D C3D C4D 174.7(7) . . . . ?
F6D C3D C4D F7D 62.4(8) . . . . ?
F5D C3D C4D F7D 179.3(6) . . . . ?
C2D C3D C4D F7D -60.0(9) . . . . ?
F6D C3D C4D F8D 178.8(6) . . . . ?
F5D C3D C4D F8D -64.4(7) . . . . ?
C2D C3D C4D F8D 56.4(8) . . . . ?
F6D C3D C4D C5D -59.6(8) . . . . ?
F5D C3D C4D C5D 57.3(9) . . . . ?
C2D C3D C4D C5D 178.0(7) . . . . ?
F7D C4D C5D F9D -178.8(6) . . . . ?
F8D C4D C5D F9D 64.6(8) . . . . ?
C3D C4D C5D F9D -56.7(9) . . . . ?
F7D C4D C5D F10D -62.1(8) . . . . ?
F8D C4D C5D F10D -178.7(6) . . . . ?
C3D C4D C5D F10D 60.0(8) . . . . ?
F7D C4D C5D C6D 60.0(9) . . . . ?
F8D C4D C5D C6D -56.6(9) . . . . ?
C3D C4D C5D C6D -177.9(6) . . . . ?
F9D C5D C6D F12D -62.9(8) . . . . ?
F10D C5D C6D F12D -178.9(5) . . . . ?
C4D C5D C6D F12D 59.1(8) . . . . ?
F9D C5D C6D F11D -179.5(6) . . . . ?
F10D C5D C6D F11D 64.5(8) . . . . ?
C4D C5D C6D F11D -57.5(9) . . . . ?
F9D C5D C6D I2D 60.0(7) . . . . ?
F10D C5D C6D I2D -55.9(7) . . . . ?
C4D C5D C6D I2D -178.0(5) . . . . ?
F2E C1E C2E F4E -173.1(6) . . . . ?
F1E C1E C2E F4E 70.9(8) . . . . ?
I1E C1E C2E F4E -50.7(8) . . . . ?
F2E C1E C2E F3E -57.6(8) . . . . ?
F1E C1E C2E F3E -173.5(6) . . . . ?
I1E C1E C2E F3E 64.9(7) . . . . ?
F2E C1E C2E C3E 64.6(9) . . . . ?
F1E C1E C2E C3E -51.3(9) . . . . ?
I1E C1E C2E C3E -172.9(5) . . . . ?
F4E C2E C3E F6E -177.1(6) . . . . ?
F3E C2E C3E F6E 66.8(8) . . . . ?
C1E C2E C3E F6E -54.9(9) . . . . ?
F4E C2E C3E F5E -59.3(9) . . . . ?
F3E C2E C3E F5E -175.4(6) . . . . ?
C1E C2E C3E F5E 62.9(9) . . . . ?
F4E C2E C3E C4E 62.7(9) . . . . ?
F3E C2E C3E C4E -53.4(9) . . . . ?
C1E C2E C3E C4E -175.1(7) . . . . ?
F6E C3E C4E F7E -51.4(8) . . . . ?
F5E C3E C4E F7E -168.9(6) . . . . ?
C2E C3E C4E F7E 68.3(8) . . . . ?
F6E C3E C4E F8E -168.0(6) . . . . ?
F5E C3E C4E F8E 74.6(8) . . . . ?
C2E C3E C4E F8E -48.2(9) . . . . ?
F6E C3E C4E C5E 70.8(8) . . . . ?
F5E C3E C4E C5E -46.6(8) . . . . ?
C2E C3E C4E C5E -169.4(6) . . . . ?
F7E C4E C5E F10E 81.2(8) . . . . ?
F8E C4E C5E F10E -163.0(6) . . . . ?
C3E C4E C5E F10E -41.1(9) . . . . ?
F7E C4E C5E F9E -163.6(6) . . . . ?
F8E C4E C5E F9E -47.9(9) . . . . ?
C3E C4E C5E F9E 74.1(8) . . . . ?
F7E C4E C5E C6E -40.9(9) . . . . ?
F8E C4E C5E C6E 74.8(8) . . . . ?
C3E C4E C5E C6E -163.2(6) . . . . ?
F10E C5E C6E F12E -171.8(6) . . . . ?
F9E C5E C6E F12E 72.2(8) . . . . ?
C4E C5E C6E F12E -49.7(9) . . . . ?
F10E C5E C6E F11E -55.3(9) . . . . ?
F9E C5E C6E F11E -171.4(6) . . . . ?
C4E C5E C6E F11E 66.8(9) . . . . ?
F10E C5E C6E I2E 67.3(7) . . . . ?
F9E C5E C6E I2E -48.7(8) . . . . ?
C4E C5E C6E I2E -170.6(5) . . . . ?
F1F C1F C2F F4F 63.9(9) . . . . ?
F2F C1F C2F F4F 178.6(6) . . . . ?
I1F C1F C2F F4F -61.4(8) . . . . ?
F1F C1F C2F F3F -179.0(6) . . . . ?
F2F C1F C2F F3F -64.3(9) . . . . ?
I1F C1F C2F F3F 55.7(8) . . . . ?
F1F C1F C2F C3F -57.4(10) . . . . ?
F2F C1F C2F C3F 57.3(9) . . . . ?
I1F C1F C2F C3F 177.3(5) . . . . ?
F4F C2F C3F F5F -63.1(8) . . . . ?
F3F C2F C3F F5F -179.7(6) . . . . ?
C1F C2F C3F F5F 58.3(9) . . . . ?
F4F C2F C3F F6F -178.9(6) . . . . ?
F3F C2F C3F F6F 64.5(8) . . . . ?
C1F C2F C3F F6F -57.5(9) . . . . ?
F4F C2F C3F C4F 58.7(9) . . . . ?
F3F C2F C3F C4F -57.9(9) . . . . ?
C1F C2F C3F C4F -179.9(7) . . . . ?
F5F C3F C4F F8F 67.7(9) . . . . ?
F6F C3F C4F F8F -176.2(6) . . . . ?
C2F C3F C4F F8F -54.2(9) . . . . ?
F5F C3F C4F F7F -176.4(6) . . . . ?
F6F C3F C4F F7F -60.3(9) . . . . ?
C2F C3F C4F F7F 61.7(9) . . . . ?
F5F C3F C4F C5F -53.8(9) . . . . ?
F6F C3F C4F C5F 62.3(9) . . . . ?
C2F C3F C4F C5F -175.8(7) . . . . ?
F8F C4F C5F F9F -58.2(8) . . . . ?
F7F C4F C5F F9F -174.9(6) . . . . ?
C3F C4F C5F F9F 64.0(9) . . . . ?
F8F C4F C5F F10F -175.3(6) . . . . ?
F7F C4F C5F F10F 68.0(8) . . . . ?
C3F C4F C5F F10F -53.1(9) . . . . ?
F8F C4F C5F C6F 64.6(8) . . . . ?
F7F C4F C5F C6F -52.1(9) . . . . ?
C3F C4F C5F C6F -173.2(7) . . . . ?
F9F C5F C6F F11F -178.8(6) . . . . ?
F10F C5F C6F F11F -62.1(9) . . . . ?
C4F C5F C6F F11F 58.0(9) . . . . ?
F9F C5F C6F F12F 64.7(9) . . . . ?
F10F C5F C6F F12F -178.7(6) . . . . ?
C4F C5F C6F F12F -58.5(9) . . . . ?
F9F C5F C6F I2F -55.3(8) . . . . ?
F10F C5F C6F I2F 61.4(8) . . . . ?
C4F C5F C6F I2F -178.5(5) . . . . ?
F2G C1G C2G F4G 171.2(8) . . . . ?
F1G C1G C2G F4G -71.0(10) . . . . ?
I1G C1G C2G F4G 46.4(10) . . . . ?
F2G C1G C2G F3G 59.0(10) . . . . ?
F1G C1G C2G F3G 176.8(7) . . . . ?
I1G C1G C2G F3G -65.8(8) . . . . ?
F2G C1G C2G C3G -61.2(12) . . . . ?
F1G C1G C2G C3G 56.6(11) . . . . ?
I1G C1G C2G C3G 174.0(7) . . . . ?
F4G C2G C3G F6G 176.1(7) . . . . ?
F3G C2G C3G F6G -72.6(8) . . . . ?
C1G C2G C3G F6G 46.6(12) . . . . ?
F4G C2G C3G F5G 61.3(8) . . . . ?
F3G C2G C3G F5G 172.5(6) . . . . ?
C1G C2G C3G F5G -68.2(10) . . . . ?
F4G C2G C3G C3G -58.9(14) . . . 2_667 ?
F3G C2G C3G C3G 52.4(14) . . . 2_667 ?
C1G C2G C3G C3G 171.6(11) . . . 2_667 ?
C1HB I1H C1HA F1HA -63.7(14) . . . . ?
C1HB I1H C1HA F2HA 176.0(16) . . . . ?
C1HB I1H C1HA C2HA 55.0(12) . . . . ?
F1HA C1HA C2HA F4HA 49.5(12) . . . . ?
F2HA C1HA C2HA F4HA 167.3(6) . . . . ?
I1H C1HA C2HA F4HA -70.4(6) . . . . ?
F1HA C1HA C2HA F3HA 167.3(10) . . . . ?
F2HA C1HA C2HA F3HA -74.9(9) . . . . ?
I1H C1HA C2HA F3HA 47.4(7) . . . . ?
F1HA C1HA C2HA C3HA -71.4(11) . . . . ?
F2HA C1HA C2HA C3HA 46.5(8) . . . . ?
I1H C1HA C2HA C3HA 168.7(4) . . . . ?
F4HA C2HA C3HA F5HA -69.3(8) . . . . ?
F3HA C2HA C3HA F5HA 172.1(6) . . . . ?
C1HA C2HA C3HA F5HA 49.9(7) . . . . ?
F4HA C2HA C3HA F6HA 173.6(5) . . . . ?
F3HA C2HA C3HA F6HA 55.0(8) . . . . ?
C1HA C2HA C3HA F6HA -67.2(7) . . . . ?
F4HA C2HA C3HA C3HA 53.2(9) . . . 2_566 ?
F3HA C2HA C3HA C3HA -65.4(9) . . . 2_566 ?
C1HA C2HA C3HA C3HA 172.4(7) . . . 2_566 ?
C1HA I1H C1HB F2HB -178(3) . . . . ?
C1HA I1H C1HB F1HB 62(3) . . . . ?
C1HA I1H C1HB C2HB -55.1(15) . . . . ?
F2HB C1HB C2HB F3HB 69(2) . . . . ?
F1HB C1HB C2HB F3HB -174(4) . . . . ?
I1H C1HB C2HB F3HB -59(2) . . . . ?
F2HB C1HB C2HB F4HB -176.2(15) . . . . ?
F1HB C1HB C2HB F4HB -59(3) . . . . ?
I1H C1HB C2HB F4HB 56.3(19) . . . . ?
F2HB C1HB C2HB C3HB -49(2) . . . . ?
F1HB C1HB C2HB C3HB 69(3) . . . . ?
I1H C1HB C2HB C3HB -176.1(15) . . . . ?
F3HB C2HB C3HB F5HB -174(2) . . . . ?
F4HB C2HB C3HB F5HB 67(2) . . . . ?
C1HB C2HB C3HB F5HB -58(2) . . . . ?
F3HB C2HB C3HB F6HB -55(2) . . . . ?
F4HB C2HB C3HB F6HB -174.0(17) . . . . ?
C1HB C2HB C3HB F6HB 61(2) . . . . ?
F3HB C2HB C3HB C3HB 68(3) . . . 2_566 ?
F4HB C2HB C3HB C3HB -52(3) . . . 2_566 ?
C1HB C2HB C3HB C3HB -177(2) . . . 2_566 ?
F3K C2K C3K F5K -170.8(5) . . . . ?
F4K C2K C3K F5K 75.2(9) . . . . ?
C1KB C2K C3K F5K -72.2(9) . . . . ?
F3K C2K C3K F6K -54.8(9) . . . . ?
F4K C2K C3K F6K -168.8(5) . . . . ?
C1KB C2K C3K F6K 43.9(10) . . . . ?
F3K C2K C3K C3K 67.5(8) . . . 2_567 ?
F4K C2K C3K C3K -46.5(8) . . . 2_567 ?
C1KB C2K C3K C3K 166.2(8) . . . 2_567 ?
F3K C2K C1KB F1KB 49.7(11) . . . . ?
F4K C2K C1KB F1KB 158.5(8) . . . . ?
C3K C2K C1KB F1KB -59.3(12) . . . . ?
F3K C2K C1KB F2KB 163.8(7) . . . . ?
F4K C2K C1KB F2KB -87.3(12) . . . . ?
C3K C2K C1KB F2KB 54.8(8) . . . . ?
F3K C2K C1KB I1K -77.3(8) . . . . ?
F4K C2K C1KB I1K 31.5(14) . . . . ?
C3K C2K C1KB I1K 173.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.180
####################################################################### 
# 
# 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_vkb29
_database_code_depnum_ccdc_archive 'CCDC 1505925'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 O6 Rb 1+), 3(C8 F16 I2), 2(Br 1-)'
_chemical_formula_sum            'C60 H72 Br2 F48 I6 N4 O12 Rb2'
_chemical_formula_weight         3045.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.9008(12)
_cell_length_b                   11.9008(12)
_cell_length_c                   20.483(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2512.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.98
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1450
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.2548
_exptl_absorpt_correction_T_max  0.3463

_exptl_special_details           
; 
The crystal diffracted very poorly at room temperature. At the
present experiment temperature the diffraction was a little 
better, but it was evident that the peaks at least split in two
or three, indicating a possible phase transition. Notwithstanding, 
we were unable to separate the components and the data reduction
was made assuming a single component. The temperature was controlled
by a Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            37410
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.69
_reflns_number_total             4335
_reflns_number_gt                3286
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
The refinement was quite difficult and the results quite poor: high R1, 
wR2, high peaks in difference map, high constants in the suggested 
weighting scheme. All these were probably due to unresolved problems of 
twinning. Notwistanding, being the structure isomorphous with other similar
compounds, we are confident that the main features are only marginally 
affected by these problems.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+34.0306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4335
_refine_ls_number_parameters     266
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2311
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.0000 0.0000 0.13830(9) 0.0502(4) Uani 1 3 d S . .
Rb1 Rb 0.3333 0.6667 0.04990(6) 0.0272(3) Uani 1 3 d S . .
O1 O 0.5641(5) 0.8377(5) -0.0188(3) 0.0318(11) Uani 1 1 d . . .
O2 O 0.5444(6) 0.8832(6) 0.1175(3) 0.0382(13) Uani 1 1 d . . .
N1 N 0.3333 0.6667 -0.0968(6) 0.033(2) Uani 1 3 d S . .
N2 N 0.3333 0.6667 0.1933(7) 0.048(3) Uani 1 3 d S . .
C1 C 0.4691(8) 0.7365(8) -0.1217(4) 0.0379(18) Uani 1 1 d . . .
H1A H 0.4677 0.7554 -0.1686 0.045 Uiso 1 1 calc R . .
H1B H 0.5064 0.6788 -0.1176 0.045 Uiso 1 1 calc R . .
C2 C 0.5561(8) 0.8622(8) -0.0862(5) 0.040(2) Uani 1 1 d . . .
H2A H 0.6439 0.9046 -0.1058 0.049 Uiso 1 1 calc R . .
H2B H 0.5210 0.9217 -0.0909 0.049 Uiso 1 1 calc R . .
C3 C 0.6554(8) 0.9518(8) 0.0153(5) 0.041(2) Uani 1 1 d . . .
H3A H 0.6290 1.0184 0.0120 0.049 Uiso 1 1 calc R . .
H3B H 0.7420 0.9872 -0.0051 0.049 Uiso 1 1 calc R . .
C4 C 0.6630(8) 0.9225(8) 0.0855(5) 0.044(2) Uani 1 1 d . . .
H4A H 0.6851 0.8527 0.0887 0.053 Uiso 1 1 calc R . .
H4B H 0.7327 1.0007 0.1072 0.053 Uiso 1 1 calc R . .
C5 C 0.5553(11) 0.8631(11) 0.1851(5) 0.055(3) Uani 1 1 d . . .
H5A H 0.6133 0.9474 0.2064 0.066 Uiso 1 1 calc R . .
H5B H 0.5939 0.8068 0.1905 0.066 Uiso 1 1 calc R . .
C6 C 0.4241(11) 0.8007(11) 0.2167(6) 0.058(3) Uani 1 1 d . . .
H6A H 0.4352 0.7981 0.2645 0.069 Uiso 1 1 calc R . .
H6B H 0.3846 0.8554 0.2086 0.069 Uiso 1 1 calc R . .
I1 I 0.93905(6) 0.16376(6) 0.24726(3) 0.0439(2) Uani 1 1 d . A .
F1 F 0.9167(8) 0.3914(7) 0.2732(4) 0.079(2) Uani 1 1 d DU A .
F2 F 0.7641(6) 0.2184(8) 0.3189(4) 0.090(3) Uani 1 1 d DU A .
C7 C 0.8920(7) 0.2827(8) 0.3056(5) 0.068(3) Uani 1 1 d DU . .
F3A F 0.992(4) 0.241(4) 0.404(2) 0.079(8) Uani 0.225(10) 1 d PDU A 1
F4A F 1.090(4) 0.412(4) 0.344(2) 0.072(8) Uani 0.225(10) 1 d PDU A 1
F5A F 0.961(4) 0.523(4) 0.382(2) 0.080(8) Uani 0.225(10) 1 d PDU A 1
F6A F 0.853(3) 0.382(3) 0.4575(16) 0.072(4) Uani 0.225(10) 1 d PDU A 1
F7A F 1.014(4) 0.367(3) 0.5080(15) 0.070(6) Uani 0.225(10) 1 d PDU A 1
F8A F 1.141(3) 0.539(3) 0.4512(16) 0.076(7) Uani 0.225(10) 1 d PDU A 1
C8A C 0.973(3) 0.325(4) 0.3682(10) 0.0588(18) Uani 0.225(10) 1 d PDU A 1
C9A C 0.943(3) 0.412(4) 0.4102(12) 0.0639(19) Uani 0.225(10) 1 d PDU A 1
C10A C 1.018(3) 0.466(3) 0.4739(9) 0.061(2) Uani 0.225(10) 1 d PDU . 1
F3B F 0.9266(11) 0.2148(10) 0.4049(5) 0.072(3) Uani 0.775(10) 1 d PDU A 2
F4B F 1.0945(9) 0.3738(11) 0.3580(6) 0.063(2) Uani 0.775(10) 1 d PDU A 2
F5B F 1.0144(10) 0.5398(10) 0.3801(6) 0.069(3) Uani 0.775(10) 1 d PDU A 2
F6B F 0.8249(7) 0.3875(8) 0.4131(4) 0.062(2) Uani 0.775(10) 1 d PDU A 2
F7B F 0.9204(11) 0.3280(9) 0.5118(5) 0.081(3) Uani 0.775(10) 1 d PDU A 2
F8B F 1.1179(8) 0.4597(11) 0.4808(5) 0.078(3) Uani 0.775(10) 1 d PDU A 2
C8B C 0.9669(9) 0.3245(10) 0.3701(4) 0.0588(18) Uani 0.775(10) 1 d PDU A 2
C9B C 0.9519(8) 0.4242(10) 0.4107(4) 0.0639(19) Uani 0.775(10) 1 d PDU A 2
C10B C 0.9969(9) 0.4422(7) 0.4819(4) 0.061(2) Uani 0.775(10) 1 d PDU . 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
Rb1 O1 2.842(5) . ?
Rb1 O1 2.842(5) 3_565 ?
Rb1 O1 2.842(5) 2_665 ?
Rb1 O2 2.897(6) 2_665 ?
Rb1 O2 2.897(6) . ?
Rb1 O2 2.897(6) 3_565 ?
Rb1 N2 2.937(15) . ?
Rb1 N1 3.005(13) . ?
O1 C2 1.425(11) . ?
O1 C3 1.427(9) . ?
O2 C4 1.407(11) . ?
O2 C5 1.421(12) . ?
N1 C1 1.489(9) 3_565 ?
N1 C1 1.489(9) . ?
N1 C1 1.489(9) 2_665 ?
N2 C6 1.490(12) 2_665 ?
N2 C6 1.490(12) 3_565 ?
N2 C6 1.490(12) . ?
C1 C2 1.513(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.494(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.500(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
I1 C7 2.130(10) . ?
F1 C7 1.349(6) . ?
F2 C7 1.347(6) . ?
C7 C8B 1.530(8) . ?
C7 C8A 1.532(8) . ?
F3A C8A 1.349(6) . ?
F4A C8A 1.349(6) . ?
F5A C9A 1.349(6) . ?
F6A C9A 1.349(6) . ?
F6A C10A 1.74(4) . ?
F7A C10A 1.348(6) . ?
F8A C10A 1.349(6) . ?
C8A C9A 1.533(8) . ?
C9A C10A 1.532(8) . ?
C10A C10A 1.532(8) 4_766 ?
F3B C8B 1.348(6) . ?
F4B C8B 1.348(6) . ?
F5B C9B 1.348(6) . ?
F6B C9B 1.348(6) . ?
F7B C10B 1.347(6) . ?
F8B C10B 1.348(6) . ?
C8B C9B 1.533(8) . ?
C9B C10B 1.531(8) . ?
C10B C10B 1.532(8) 4_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C3 112.1(6) . . ?
C4 O2 C5 110.4(8) . . ?
C1 N1 C1 108.9(6) 3_565 . ?
C1 N1 C1 108.9(6) 3_565 2_665 ?
C1 N1 C1 108.9(6) . 2_665 ?
C6 N2 C6 110.1(7) 2_665 3_565 ?
C6 N2 C6 110.1(7) 2_665 . ?
C6 N2 C6 110.1(7) 3_565 . ?
N1 C1 C2 113.8(7) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 C1 110.2(7) . . ?
O1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 C4 110.8(7) . . ?
O1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 C3 111.0(7) . . ?
O2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C5 C6 110.2(9) . . ?
O2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 C5 114.1(9) . . ?
N2 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
F2 C7 F1 106.7(7) . . ?
F2 C7 C8B 108.6(8) . . ?
F1 C7 C8B 107.5(7) . . ?
F2 C7 C8A 111.5(15) . . ?
F1 C7 C8A 107.5(16) . . ?
C8B C7 C8A 3.2(13) . . ?
F2 C7 I1 109.5(6) . . ?
F1 C7 I1 110.9(6) . . ?
C8B C7 I1 113.3(7) . . ?
C8A C7 I1 110.6(11) . . ?
C9A F6A C10A 58.0(13) . . ?
F4A C8A F3A 106.7(8) . . ?
F4A C8A C7 101(3) . . ?
F3A C8A C7 122(3) . . ?
F4A C8A C9A 101(3) . . ?
F3A C8A C9A 112(3) . . ?
C7 C8A C9A 111.3(16) . . ?
F5A C9A F6A 106.9(8) . . ?
F5A C9A C10A 101(3) . . ?
F6A C9A C10A 74(2) . . ?
F5A C9A C8A 116(3) . . ?
F6A C9A C8A 130(3) . . ?
C10A C9A C8A 118.1(16) . . ?
F7A C10A F8A 107.2(9) . . ?
F7A C10A C9A 109(2) . . ?
F8A C10A C9A 101(2) . . ?
F7A C10A C10A 102(3) . 4_766 ?
F8A C10A C10A 114(3) . 4_766 ?
C9A C10A C10A 123(3) . 4_766 ?
F7A C10A F6A 94(2) . . ?
F8A C10A F6A 148(2) . . ?
C9A C10A F6A 48.3(10) . . ?
C10A C10A F6A 84(2) 4_766 . ?
F3B C8B F4B 107.3(7) . . ?
F3B C8B C7 106.0(8) . . ?
F4B C8B C7 109.2(8) . . ?
F3B C8B C9B 109.8(9) . . ?
F4B C8B C9B 107.8(8) . . ?
C7 C8B C9B 116.5(10) . . ?
F5B C9B F6B 107.8(7) . . ?
F5B C9B C10B 109.0(9) . . ?
F6B C9B C10B 105.6(7) . . ?
F5B C9B C8B 108.6(9) . . ?
F6B C9B C8B 108.4(7) . . ?
C10B C9B C8B 117.2(9) . . ?
F7B C10B F8B 107.1(7) . . ?
F7B C10B C9B 106.2(7) . . ?
F8B C10B C9B 106.2(6) . . ?
F7B C10B C10B 113.0(9) . 4_766 ?
F8B C10B C10B 107.6(9) . 4_766 ?
C9B C10B C10B 116.3(11) . 4_766 ?

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
C1 N1 C1 C2 -164.8(8) 3_565 . . . ?
C1 N1 C1 C2 76.5(12) 2_665 . . . ?
C3 O1 C2 C1 174.1(6) . . . . ?
N1 C1 C2 O1 60.7(9) . . . . ?
C2 O1 C3 C4 -179.1(7) . . . . ?
C5 O2 C4 C3 -176.5(7) . . . . ?
O1 C3 C4 O2 -64.6(9) . . . . ?
C4 O2 C5 C6 -170.8(8) . . . . ?
C6 N2 C6 C5 -168.4(9) 2_665 . . . ?
C6 N2 C6 C5 69.9(16) 3_565 . . . ?
O2 C5 C6 N2 65.7(13) . . . . ?
F2 C7 C8A F4A -165(2) . . . . ?
F1 C7 C8A F4A -48(2) . . . . ?
C8B C7 C8A F4A -139(32) . . . . ?
I1 C7 C8A F4A 73(3) . . . . ?
F2 C7 C8A F3A 78(3) . . . . ?
F1 C7 C8A F3A -166(3) . . . . ?
C8B C7 C8A F3A 103(32) . . . . ?
I1 C7 C8A F3A -44(3) . . . . ?
F2 C7 C8A C9A -59(3) . . . . ?
F1 C7 C8A C9A 58(3) . . . . ?
C8B C7 C8A C9A -33(29) . . . . ?
I1 C7 C8A C9A 179(2) . . . . ?
C10A F6A C9A F5A -97(3) . . . . ?
C10A F6A C9A C8A 113(3) . . . . ?
F4A C8A C9A F5A 48(4) . . . . ?
F3A C8A C9A F5A 161(3) . . . . ?
C7 C8A C9A F5A -58(4) . . . . ?
F4A C8A C9A F6A -165(3) . . . . ?
F3A C8A C9A F6A -52(4) . . . . ?
C7 C8A C9A F6A 89(4) . . . . ?
F4A C8A C9A C10A -73(4) . . . . ?
F3A C8A C9A C10A 41(4) . . . . ?
C7 C8A C9A C10A -179(3) . . . . ?
F5A C9A C10A F7A -178(2) . . . . ?
F6A C9A C10A F7A 78(2) . . . . ?
C8A C9A C10A F7A -50(4) . . . . ?
F5A C9A C10A F8A -65(2) . . . . ?
F6A C9A C10A F8A -170(2) . . . . ?
C8A C9A C10A F8A 63(4) . . . . ?
F5A C9A C10A C10A 63(4) . . . 4_766 ?
F6A C9A C10A C10A -41(4) . . . 4_766 ?
C8A C9A C10A C10A -169(4) . . . 4_766 ?
F5A C9A C10A F6A 104.6(12) . . . . ?
C8A C9A C10A F6A -127(4) . . . . ?
C9A F6A C10A F7A -112(2) . . . . ?
C9A F6A C10A F8A 20(4) . . . . ?
C9A F6A C10A C10A 146(3) . . . 4_766 ?
F2 C7 C8B F3B 56.7(11) . . . . ?
F1 C7 C8B F3B 171.8(8) . . . . ?
C8A C7 C8B F3B -98(30) . . . . ?
I1 C7 C8B F3B -65.2(9) . . . . ?
F2 C7 C8B F4B 172.0(8) . . . . ?
F1 C7 C8B F4B -72.9(11) . . . . ?
C8A C7 C8B F4B 17(30) . . . . ?
I1 C7 C8B F4B 50.1(9) . . . . ?
F2 C7 C8B C9B -65.7(10) . . . . ?
F1 C7 C8B C9B 49.4(10) . . . . ?
C8A C7 C8B C9B 139(31) . . . . ?
I1 C7 C8B C9B 172.4(6) . . . . ?
F3B C8B C9B F5B 168.7(8) . . . . ?
F4B C8B C9B F5B 52.2(11) . . . . ?
C7 C8B C9B F5B -70.9(11) . . . . ?
F3B C8B C9B F6B -74.5(11) . . . . ?
F4B C8B C9B F6B 169.0(8) . . . . ?
C7 C8B C9B F6B 45.9(11) . . . . ?
F3B C8B C9B C10B 44.8(11) . . . . ?
F4B C8B C9B C10B -71.7(10) . . . . ?
C7 C8B C9B C10B 165.2(7) . . . . ?
F5B C9B C10B F7B 172.7(8) . . . . ?
F6B C9B C10B F7B 57.2(10) . . . . ?
C8B C9B C10B F7B -63.6(10) . . . . ?
F5B C9B C10B F8B -73.5(10) . . . . ?
F6B C9B C10B F8B 171.0(7) . . . . ?
C8B C9B C10B F8B 50.2(10) . . . . ?
F5B C9B C10B C10B 46.1(12) . . . 4_766 ?
F6B C9B C10B C10B -69.5(12) . . . 4_766 ?
C8B C9B C10B C10B 169.8(9) . . . 4_766 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.69
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         5.727
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.239
####################################################################### 
# 
# 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_vkb10
_database_code_depnum_ccdc_archive 'CCDC 1505926'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 N2 O6 Rb 1+), (I -1), 3(C6 F12 I2)'
_chemical_formula_sum            'C54 H72 F36 I8 N4 O12 Rb2'
_chemical_formula_weight         2839.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   12.241(2)
_cell_length_b                   12.241(2)
_cell_length_c                   17.612(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2285.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9066
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      19.49
_exptl_crystal_description       'Triangular Plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_max          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1342
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.2592
_exptl_absorpt_correction_T_max  0.3667

_exptl_special_details           
; 
The compound undergoes to a phase transition just below 273 K,
then we preferred the data collection at room temperature, in spite
of the low two-theta maximum angle of the observed reflections. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            29933
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         21.67
_reflns_number_total             1800
_reflns_number_gt                1375
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL

_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. 

The low parameter/data ratio is due to the low 2-theta(max). Over
42 ï?1/2 the diffraction intensities were nearly zero.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+10.1484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1800
_refine_ls_number_parameters     233
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.0000 0.0000 0.83795(9) 0.1150(5) Uani 1 3 d S . .
Rb1 Rb 0.3333 0.6667 0.94915(10) 0.0811(5) Uani 1 3 d S . .
O1 O 0.1282(7) 0.4573(7) 0.8696(6) 0.117(3) Uani 1 1 d . . .
O2 O 0.1685(7) 0.4400(6) 1.0274(6) 0.109(2) Uani 1 1 d . . .
N1 N 0.3333 0.6667 0.7800(11) 0.137(6) Uani 1 3 d S . .
N2 N 0.3333 0.6667 1.1190(9) 0.106(5) Uani 1 3 d S . .
C1 C 0.2051(18) 0.5679(19) 0.7540(10) 0.177(7) Uani 1 1 d . . .
H1A H 0.1468 0.5987 0.7623 0.213 Uiso 1 1 calc R . .
H1B H 0.2084 0.5561 0.6997 0.213 Uiso 1 1 calc R . .
C2 C 0.1566(16) 0.4490(18) 0.7903(12) 0.165(7) Uani 1 1 d . . .
H2A H 0.2180 0.4212 0.7871 0.199 Uiso 1 1 calc R . .
H2B H 0.0805 0.3873 0.7645 0.199 Uiso 1 1 calc R . .
C3 C 0.0873(13) 0.3419(13) 0.9066(12) 0.137(5) Uani 1 1 d . . .
H3A H 0.1527 0.3193 0.9043 0.164 Uiso 1 1 calc R . .
H3B H 0.0127 0.2762 0.8816 0.164 Uiso 1 1 calc R . .
C4 C 0.0581(11) 0.3531(11) 0.9867(12) 0.141(6) Uani 1 1 d . . .
H4A H -0.0032 0.3812 0.9885 0.169 Uiso 1 1 calc R . .
H4B H 0.0210 0.2710 1.0108 0.169 Uiso 1 1 calc R . .
C5 C 0.1459(13) 0.4518(13) 1.1042(10) 0.133(5) Uani 1 1 d . . .
H5A H 0.1041 0.3691 1.1277 0.159 Uiso 1 1 calc R . .
H5B H 0.0904 0.4869 1.1082 0.159 Uiso 1 1 calc R . .
C6 C 0.2683(14) 0.5366(13) 1.1457(8) 0.136(5) Uani 1 1 d . . .
H6A H 0.2504 0.5358 1.1994 0.164 Uiso 1 1 calc R . .
H6B H 0.3241 0.5022 1.1399 0.164 Uiso 1 1 calc R . .
I2 I 0.82361(9) 0.05364(9) 0.70126(6) 0.1301(5) Uani 1 1 d D . .
F1A F 0.5841(11) 0.0596(16) 0.6911(13) 0.175(7) Uani 0.656(18) 1 d PDU A 1
F2A F 0.769(3) 0.222(2) 0.6089(19) 0.256(15) Uani 0.656(18) 1 d PDU A 1
F3A F 0.790(3) 0.100(4) 0.5378(16) 0.267(12) Uani 0.656(18) 1 d PDU A 1
F4A F 0.591(5) -0.0929(18) 0.593(3) 0.148(5) Uani 0.656(18) 1 d PDU A 1
F5A F 0.4211(19) 0.0003(17) 0.5819(10) 0.162(6) Uani 0.656(18) 1 d PDU A 1
F6A F 0.596(3) 0.1724(18) 0.513(2) 0.150(6) Uani 0.656(18) 1 d PDU A 1
C7A C 0.688(2) 0.107(3) 0.6501(11) 0.170(10) Uani 0.656(18) 1 d PDU A 1
C8A C 0.6376(18) 0.030(2) 0.5752(12) 0.117(5) Uani 0.656(18) 1 d PDU A 1
C9A C 0.5412(19) 0.0498(13) 0.5294(10) 0.147(7) Uani 0.656(18) 1 d PDU . 1
F1B F 0.590(2) 0.026(3) 0.631(2) 0.183(11) Uani 0.344(18) 1 d PDU A 2
F2B F 0.724(3) 0.212(2) 0.6417(12) 0.105(8) Uani 0.344(18) 1 d PDU A 2
F3B F 0.713(2) 0.034(3) 0.5284(16) 0.137(9) Uani 0.344(18) 1 d PDU . 2
F4B F 0.567(10) -0.130(4) 0.586(6) 0.148(5) Uani 0.344(18) 1 d PDU A 2
F5B F 0.372(3) -0.049(5) 0.539(2) 0.21(2) Uani 0.344(18) 1 d PDU . 2
F6B F 0.560(6) 0.134(5) 0.526(5) 0.150(6) Uani 0.344(18) 1 d PDU A 2
C7B C 0.730(3) 0.112(3) 0.613(2) 0.189(16) Uani 0.344(18) 1 d PDU A 2
C8B C 0.616(3) -0.006(3) 0.5792(18) 0.117(5) Uani 0.344(18) 1 d PD A 2
C9B C 0.509(2) 0.007(4) 0.5434(4) 0.147(7) Uani 0.344(18) 1 d PD . 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
Rb1 O2 2.840(7) 3_565 ?
Rb1 O2 2.840(7) . ?
Rb1 O2 2.840(7) 2_665 ?
Rb1 O1 2.898(7) . ?
Rb1 O1 2.898(7) 2_665 ?
Rb1 O1 2.899(7) 3_565 ?
Rb1 N1 2.98(2) . ?
Rb1 N2 2.991(16) . ?
Rb1 C3 3.669(13) . ?
Rb1 C3 3.669(13) 3_565 ?
Rb1 C3 3.669(13) 2_665 ?
Rb1 C4 3.686(11) 2_665 ?
O1 C3 1.401(17) . ?
O1 C2 1.455(19) . ?
O2 C5 1.403(16) . ?
O2 C4 1.426(15) . ?
N1 C1 1.496(18) 3_565 ?
N1 C1 1.496(18) . ?
N1 C1 1.496(18) 2_665 ?
N2 C6 1.457(14) . ?
N2 C6 1.457(14) 3_565 ?
N2 C6 1.457(14) 2_665 ?
C1 C2 1.42(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.48(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
I2 C7A 2.25(2) . ?
I2 C7B 2.25(2) . ?
F1A C7A 1.32(3) . ?
F2A C7A 1.45(3) . ?
F3A C8A 1.74(3) . ?
F4A C8A 1.36(3) . ?
F5A C9A 1.58(3) . ?
F6A C9A 1.33(2) . ?
C7A C8A 1.554(10) . ?
C8A C9A 1.542(10) . ?
C9A C9A 1.532(10) 4_656 ?
F1B C8B 1.10(5) . ?
F1B C7B 1.52(4) . ?
F1B C9B 1.79(3) . ?
F2B C7B 1.37(4) . ?
F3B C8B 1.36(4) . ?
F3B F5B 1.64(4) 4_656 ?
F3B C7B 1.72(5) . ?
F4B C8B 1.32(4) . ?
F5B C9B 1.46(3) . ?
F5B F3B 1.64(4) 4_656 ?
F6B C9B 1.39(4) . ?
C7B C8B 1.537(11) . ?
C8B C9B 1.539(11) . ?
C9B C9B 1.540(11) 4_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rb1 O2 98.5(3) 3_565 . ?
O2 Rb1 O2 98.5(3) 3_565 2_665 ?
O2 Rb1 O2 98.5(3) . 2_665 ?
O2 Rb1 O1 116.2(2) 3_565 . ?
O2 Rb1 O1 59.5(3) . . ?
O2 Rb1 O1 140.3(2) 2_665 . ?
O2 Rb1 O1 140.3(2) 3_565 2_665 ?
O2 Rb1 O1 116.2(2) . 2_665 ?
O2 Rb1 O1 59.5(3) 2_665 2_665 ?
O1 Rb1 O1 98.6(3) . 2_665 ?
O2 Rb1 O1 59.5(3) 3_565 3_565 ?
O2 Rb1 O1 140.3(2) . 3_565 ?
O2 Rb1 O1 116.2(2) 2_665 3_565 ?
O1 Rb1 O1 98.6(3) . 3_565 ?
O1 Rb1 O1 98.6(3) 2_665 3_565 ?
O2 Rb1 N1 119.0(2) 3_565 . ?
O2 Rb1 N1 119.0(2) . . ?
O2 Rb1 N1 119.0(2) 2_665 . ?
O1 Rb1 N1 61.1(2) . . ?
O1 Rb1 N1 61.1(2) 2_665 . ?
O1 Rb1 N1 61.1(2) 3_565 . ?
O2 Rb1 N2 61.0(2) 3_565 . ?
O2 Rb1 N2 61.0(2) . . ?
O2 Rb1 N2 61.0(2) 2_665 . ?
O1 Rb1 N2 118.9(2) . . ?
O1 Rb1 N2 118.9(2) 2_665 . ?
O1 Rb1 N2 118.9(2) 3_565 . ?
N1 Rb1 N2 180.000(6) . . ?
O2 Rb1 C3 120.2(3) 3_565 . ?
O2 Rb1 C3 40.8(4) . . ?
O2 Rb1 C3 123.4(3) 2_665 . ?
O1 Rb1 C3 20.7(3) . . ?
O1 Rb1 C3 99.2(3) 2_665 . ?
O1 Rb1 C3 118.6(3) 3_565 . ?
N1 Rb1 C3 78.2(3) . . ?
N2 Rb1 C3 101.8(3) . . ?
O2 Rb1 C3 40.8(4) 3_565 3_565 ?
O2 Rb1 C3 123.4(3) . 3_565 ?
O2 Rb1 C3 120.2(3) 2_665 3_565 ?
O1 Rb1 C3 99.2(3) . 3_565 ?
O1 Rb1 C3 118.6(3) 2_665 3_565 ?
O1 Rb1 C3 20.7(3) 3_565 3_565 ?
N1 Rb1 C3 78.2(3) . 3_565 ?
N2 Rb1 C3 101.8(3) . 3_565 ?
C3 Rb1 C3 115.9(2) . 3_565 ?
O2 Rb1 C3 123.4(3) 3_565 2_665 ?
O2 Rb1 C3 120.2(3) . 2_665 ?
O2 Rb1 C3 40.8(4) 2_665 2_665 ?
O1 Rb1 C3 118.6(3) . 2_665 ?
O1 Rb1 C3 20.7(3) 2_665 2_665 ?
O1 Rb1 C3 99.2(3) 3_565 2_665 ?
N1 Rb1 C3 78.2(3) . 2_665 ?
N2 Rb1 C3 101.8(3) . 2_665 ?
C3 Rb1 C3 115.9(2) . 2_665 ?
C3 Rb1 C3 115.9(2) 3_565 2_665 ?
O2 Rb1 C4 116.9(3) 3_565 2_665 ?
O2 Rb1 C4 102.9(3) . 2_665 ?
O2 Rb1 C4 20.4(3) 2_665 2_665 ?
O1 Rb1 C4 125.9(3) . 2_665 ?
O1 Rb1 C4 39.6(4) 2_665 2_665 ?
O1 Rb1 C4 116.4(3) 3_565 2_665 ?
N1 Rb1 C4 100.3(3) . 2_665 ?
N2 Rb1 C4 79.7(3) . 2_665 ?
C3 Rb1 C4 114.4(3) . 2_665 ?
C3 Rb1 C4 128.0(3) 3_565 2_665 ?
C3 Rb1 C4 23.2(3) 2_665 2_665 ?
C3 O1 C2 110.7(13) . . ?
C3 O1 Rb1 112.4(8) . . ?
C2 O1 Rb1 113.2(8) . . ?
C5 O2 C4 113.5(12) . . ?
C5 O2 Rb1 116.6(7) . . ?
C4 O2 Rb1 115.5(8) . . ?
C1 N1 C1 111.0(10) 3_565 . ?
C1 N1 C1 111.0(10) 3_565 2_665 ?
C1 N1 C1 111.0(10) . 2_665 ?
C1 N1 Rb1 107.9(11) 3_565 . ?
C1 N1 Rb1 107.9(11) . . ?
C1 N1 Rb1 107.9(11) 2_665 . ?
C6 N2 C6 110.1(9) . 3_565 ?
C6 N2 C6 110.1(9) . 2_665 ?
C6 N2 C6 110.1(9) 3_565 2_665 ?
C6 N2 Rb1 108.8(9) . . ?
C6 N2 Rb1 108.8(9) 3_565 . ?
C6 N2 Rb1 108.8(9) 2_665 . ?
C2 C1 N1 114.9(15) . . ?
C2 C1 Rb1 79.0(10) . . ?
N1 C1 Rb1 49.6(9) . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
Rb1 C1 H1A 90.4 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
Rb1 C1 H1B 156.3 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 O1 110.7(14) . . ?
C1 C2 Rb1 79.0(9) . . ?
O1 C2 Rb1 45.7(6) . . ?
C1 C2 H2A 109.5 . . ?
O1 C2 H2A 109.5 . . ?
Rb1 C2 H2A 91.1 . . ?
C1 C2 H2B 109.5 . . ?
O1 C2 H2B 109.5 . . ?
Rb1 C2 H2B 153.9 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 C4 109.4(12) . . ?
O1 C3 Rb1 46.9(5) . . ?
C4 C3 Rb1 79.1(7) . . ?
O1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
Rb1 C3 H3A 88.3 . . ?
O1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
Rb1 C3 H3B 156.1 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 111.4(12) . . ?
O2 C4 Rb1 44.1(6) . . ?
C3 C4 Rb1 77.7(7) . . ?
O2 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
Rb1 C4 H4A 95.9 . . ?
O2 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
Rb1 C4 H4B 150.3 . . ?
H4A C4 H4B 108.0 . . ?
O2 C5 C6 110.9(11) . . ?
O2 C5 Rb1 43.5(5) . . ?
C6 C5 Rb1 79.6(7) . . ?
O2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
Rb1 C5 H5A 151.2 . . ?
O2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
Rb1 C5 H5B 93.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 C5 113.9(11) . . ?
N2 C6 Rb1 49.5(8) . . ?
C5 C6 Rb1 76.8(8) . . ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
Rb1 C6 H6A 155.3 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
Rb1 C6 H6B 92.4 . . ?
H6A C6 H6B 107.7 . . ?
C7A I2 C7B 20.8(14) . . ?
F1A C7A F2A 138(3) . . ?
F1A C7A C8A 101(2) . . ?
F2A C7A C8A 92(2) . . ?
F1A C7A I2 110.2(15) . . ?
F2A C7A I2 103.7(15) . . ?
C8A C7A I2 107.2(11) . . ?
F4A C8A C9A 111(2) . . ?
F4A C8A C7A 107(3) . . ?
C9A C8A C7A 117.2(12) . . ?
F4A C8A F3A 113(3) . . ?
C9A C8A F3A 116.1(18) . . ?
C7A C8A F3A 91.2(17) . . ?
F6A C9A C9A 121(2) . 4_656 ?
F6A C9A C8A 107.1(18) . . ?
C9A C9A C8A 118.8(13) 4_656 . ?
F6A C9A F5A 114(2) . . ?
C9A C9A F5A 88.5(19) 4_656 . ?
C8A C9A F5A 105.8(17) . . ?
C8B F1B C7B 70(2) . . ?
C8B F1B C9B 58.9(13) . . ?
C7B F1B C9B 106(2) . . ?
C8B F3B F5B 92(2) . 4_656 ?
C8B F3B C7B 58.4(17) . . ?
F5B F3B C7B 118(3) 4_656 . ?
C9B F5B F3B 129(3) . 4_656 ?
F2B C7B F1B 90(3) . . ?
F2B C7B C8B 124(3) . . ?
F1B C7B C8B 42.1(19) . . ?
F2B C7B F3B 140(2) . . ?
F1B C7B F3B 90.8(19) . . ?
C8B C7B F3B 49.1(19) . . ?
F2B C7B I2 107(2) . . ?
F1B C7B I2 102.3(16) . . ?
C8B C7B I2 109.6(11) . . ?
F3B C7B I2 111(2) . . ?
F1B C8B F4B 107(6) . . ?
F1B C8B F3B 140(3) . . ?
F4B C8B F3B 107(7) . . ?
F1B C8B C7B 68(2) . . ?
F4B C8B C7B 136(4) . . ?
F3B C8B C7B 72(3) . . ?
F1B C8B C9B 83.4(18) . . ?
F4B C8B C9B 103(5) . . ?
F3B C8B C9B 109(2) . . ?
C7B C8B C9B 118.6(14) . . ?
F6B C9B F5B 106(4) . . ?
F6B C9B C8B 106(4) . . ?
F5B C9B C8B 145(3) . . ?
F6B C9B C9B 82(5) . 4_656 ?
F5B C9B C9B 80(2) . 4_656 ?
C8B C9B C9B 118.3(14) . 4_656 ?
F6B C9B F1B 98(4) . . ?
F5B C9B F1B 123(2) . . ?
C8B C9B F1B 37.7(17) . . ?
C9B C9B F1B 155(2) 4_656 . ?

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
O2 Rb1 O1 C3 -106.4(9) 3_565 . . . ?
O2 Rb1 O1 C3 -22.1(9) . . . . ?
O2 Rb1 O1 C3 41.7(11) 2_665 . . . ?
O1 Rb1 O1 C3 93.3(10) 2_665 . . . ?
O1 Rb1 O1 C3 -166.6(9) 3_565 . . . ?
N1 Rb1 O1 C3 143.4(9) . . . . ?
N2 Rb1 O1 C3 -36.6(9) . . . . ?
C3 Rb1 O1 C3 -145.6(10) 3_565 . . . ?
C3 Rb1 O1 C3 87.9(7) 2_665 . . . ?
C4 Rb1 O1 C3 61.8(9) 2_665 . . . ?
O2 Rb1 O1 C2 127.2(10) 3_565 . . . ?
O2 Rb1 O1 C2 -148.5(10) . . . . ?
O2 Rb1 O1 C2 -84.7(11) 2_665 . . . ?
O1 Rb1 O1 C2 -33.1(10) 2_665 . . . ?
O1 Rb1 O1 C2 67.1(9) 3_565 . . . ?
N1 Rb1 O1 C2 17.0(9) . . . . ?
N2 Rb1 O1 C2 -163.0(9) . . . . ?
C3 Rb1 O1 C2 -126.4(14) . . . . ?
C3 Rb1 O1 C2 88.0(10) 3_565 . . . ?
C3 Rb1 O1 C2 -38.4(11) 2_665 . . . ?
C4 Rb1 O1 C2 -64.6(11) 2_665 . . . ?
O2 Rb1 O2 C5 -32.8(8) 3_565 . . . ?
O2 Rb1 O2 C5 67.1(8) 2_665 . . . ?
O1 Rb1 O2 C5 -148.4(9) . . . . ?
O1 Rb1 O2 C5 127.2(8) 2_665 . . . ?
O1 Rb1 O2 C5 -84.3(9) 3_565 . . . ?
N1 Rb1 O2 C5 -162.9(8) . . . . ?
N2 Rb1 O2 C5 17.1(8) . . . . ?
C3 Rb1 O2 C5 -160.1(10) . . . . ?
C3 Rb1 O2 C5 -67.9(9) 3_565 . . . ?
C3 Rb1 O2 C5 104.1(9) 2_665 . . . ?
C4 Rb1 O2 C5 87.4(9) 2_665 . . . ?
O2 Rb1 O2 C4 104.3(10) 3_565 . . . ?
O2 Rb1 O2 C4 -155.8(9) 2_665 . . . ?
O1 Rb1 O2 C4 -11.2(9) . . . . ?
O1 Rb1 O2 C4 -95.7(9) 2_665 . . . ?
O1 Rb1 O2 C4 52.9(11) 3_565 . . . ?
N1 Rb1 O2 C4 -25.7(9) . . . . ?
N2 Rb1 O2 C4 154.3(9) . . . . ?
C3 Rb1 O2 C4 -23.0(9) . . . . ?
C3 Rb1 O2 C4 69.2(9) 3_565 . . . ?
C3 Rb1 O2 C4 -118.7(11) 2_665 . . . ?
C4 Rb1 O2 C4 -135.5(10) 2_665 . . . ?
O2 Rb1 N1 C1 28.0(9) 3_565 . . 3_565 ?
O2 Rb1 N1 C1 148.0(9) . . . 3_565 ?
O2 Rb1 N1 C1 -92.0(9) 2_665 . . 3_565 ?
O1 Rb1 N1 C1 133.7(9) . . . 3_565 ?
O1 Rb1 N1 C1 -106.3(9) 2_665 . . 3_565 ?
O1 Rb1 N1 C1 13.7(9) 3_565 . . 3_565 ?
N2 Rb1 N1 C1 163(100) . . . 3_565 ?
C3 Rb1 N1 C1 146.1(9) . . . 3_565 ?
C3 Rb1 N1 C1 26.1(9) 3_565 . . 3_565 ?
C3 Rb1 N1 C1 -93.9(9) 2_665 . . 3_565 ?
C4 Rb1 N1 C1 -100.9(9) 2_665 . . 3_565 ?
O2 Rb1 N1 C1 -92.0(9) 3_565 . . . ?
O2 Rb1 N1 C1 28.0(9) . . . . ?
O2 Rb1 N1 C1 148.0(9) 2_665 . . . ?
O1 Rb1 N1 C1 13.7(9) . . . . ?
O1 Rb1 N1 C1 133.7(9) 2_665 . . . ?
O1 Rb1 N1 C1 -106.3(9) 3_565 . . . ?
N2 Rb1 N1 C1 43(100) . . . . ?
C3 Rb1 N1 C1 26.1(9) . . . . ?
C3 Rb1 N1 C1 -93.9(9) 3_565 . . . ?
C3 Rb1 N1 C1 146.1(9) 2_665 . . . ?
C4 Rb1 N1 C1 139.1(9) 2_665 . . . ?
O2 Rb1 N1 C1 148.0(9) 3_565 . . 2_665 ?
O2 Rb1 N1 C1 -92.0(9) . . . 2_665 ?
O2 Rb1 N1 C1 28.0(9) 2_665 . . 2_665 ?
O1 Rb1 N1 C1 -106.3(9) . . . 2_665 ?
O1 Rb1 N1 C1 13.7(9) 2_665 . . 2_665 ?
O1 Rb1 N1 C1 133.7(9) 3_565 . . 2_665 ?
N2 Rb1 N1 C1 -77(100) . . . 2_665 ?
C3 Rb1 N1 C1 -93.9(9) . . . 2_665 ?
C3 Rb1 N1 C1 146.1(9) 3_565 . . 2_665 ?
C3 Rb1 N1 C1 26.1(9) 2_665 . . 2_665 ?
C4 Rb1 N1 C1 19.1(9) 2_665 . . 2_665 ?
O2 Rb1 N2 C6 134.7(7) 3_565 . . . ?
O2 Rb1 N2 C6 14.7(7) . . . . ?
O2 Rb1 N2 C6 -105.3(7) 2_665 . . . ?
O1 Rb1 N2 C6 29.0(7) . . . . ?
O1 Rb1 N2 C6 -91.0(7) 2_665 . . . ?
O1 Rb1 N2 C6 149.0(7) 3_565 . . . ?
N1 Rb1 N2 C6 0(100) . . . . ?
C3 Rb1 N2 C6 16.6(7) . . . . ?
C3 Rb1 N2 C6 136.6(7) 3_565 . . . ?
C3 Rb1 N2 C6 -103.4(7) 2_665 . . . ?
C4 Rb1 N2 C6 -96.4(7) 2_665 . . . ?
O2 Rb1 N2 C6 14.7(7) 3_565 . . 3_565 ?
O2 Rb1 N2 C6 -105.3(7) . . . 3_565 ?
O2 Rb1 N2 C6 134.7(7) 2_665 . . 3_565 ?
O1 Rb1 N2 C6 -91.0(7) . . . 3_565 ?
O1 Rb1 N2 C6 149.0(7) 2_665 . . 3_565 ?
O1 Rb1 N2 C6 29.0(7) 3_565 . . 3_565 ?
N1 Rb1 N2 C6 -120(100) . . . 3_565 ?
C3 Rb1 N2 C6 -103.4(7) . . . 3_565 ?
C3 Rb1 N2 C6 16.6(7) 3_565 . . 3_565 ?
C3 Rb1 N2 C6 136.6(7) 2_665 . . 3_565 ?
C4 Rb1 N2 C6 143.6(7) 2_665 . . 3_565 ?
O2 Rb1 N2 C6 -105.3(7) 3_565 . . 2_665 ?
O2 Rb1 N2 C6 134.7(7) . . . 2_665 ?
O2 Rb1 N2 C6 14.7(7) 2_665 . . 2_665 ?
O1 Rb1 N2 C6 149.0(7) . . . 2_665 ?
O1 Rb1 N2 C6 29.0(7) 2_665 . . 2_665 ?
O1 Rb1 N2 C6 -91.0(7) 3_565 . . 2_665 ?
N1 Rb1 N2 C6 120(100) . . . 2_665 ?
C3 Rb1 N2 C6 136.6(7) . . . 2_665 ?
C3 Rb1 N2 C6 -103.4(7) 3_565 . . 2_665 ?
C3 Rb1 N2 C6 16.6(7) 2_665 . . 2_665 ?
C4 Rb1 N2 C6 23.6(7) 2_665 . . 2_665 ?
C1 N1 C1 C2 -165.7(18) 3_565 . . . ?
C1 N1 C1 C2 70(3) 2_665 . . . ?
Rb1 N1 C1 C2 -47.7(19) . . . . ?
C1 N1 C1 Rb1 -118.0(14) 3_565 . . . ?
C1 N1 C1 Rb1 118.0(14) 2_665 . . . ?
O2 Rb1 C1 C2 -122.9(12) 3_565 . . . ?
O2 Rb1 C1 C2 -18.6(13) . . . . ?
O2 Rb1 C1 C2 94.0(12) 2_665 . . . ?
O1 Rb1 C1 C2 -24.1(10) . . . . ?
O1 Rb1 C1 C2 96.5(12) 2_665 . . . ?
O1 Rb1 C1 C2 -159.3(13) 3_565 . . . ?
N1 Rb1 C1 C2 136.9(18) . . . . ?
N2 Rb1 C1 C2 -43.1(18) . . . . ?
C3 Rb1 C1 C2 -12.7(11) . . . . ?
C3 Rb1 C1 C2 -141.3(13) 3_565 . . . ?
C3 Rb1 C1 C2 103.5(12) 2_665 . . . ?
C4 Rb1 C1 C2 90.7(12) 2_665 . . . ?
O2 Rb1 C1 N1 100.2(8) 3_565 . . . ?
O2 Rb1 C1 N1 -155.5(8) . . . . ?
O2 Rb1 C1 N1 -42.9(11) 2_665 . . . ?
O1 Rb1 C1 N1 -161.0(12) . . . . ?
O1 Rb1 C1 N1 -40.4(8) 2_665 . . . ?
O1 Rb1 C1 N1 63.9(8) 3_565 . . . ?
N2 Rb1 C1 N1 180.000(1) . . . . ?
C3 Rb1 C1 N1 -149.6(10) . . . . ?
C3 Rb1 C1 N1 81.9(8) 3_565 . . . ?
C3 Rb1 C1 N1 -33.4(9) 2_665 . . . ?
C4 Rb1 C1 N1 -46.2(10) 2_665 . . . ?
N1 C1 C2 O1 69(2) . . . . ?
Rb1 C1 C2 O1 33.5(11) . . . . ?
N1 C1 C2 Rb1 35.1(15) . . . . ?
C3 O1 C2 C1 -176.5(13) . . . . ?
Rb1 O1 C2 C1 -49.3(16) . . . . ?
C3 O1 C2 Rb1 -127.3(10) . . . . ?
O2 Rb1 C2 C1 69.7(13) 3_565 . . . ?
O2 Rb1 C2 C1 161.2(13) . . . . ?
O2 Rb1 C2 C1 -108.7(12) 2_665 . . . ?
O1 Rb1 C2 C1 133.8(18) . . . . ?
O1 Rb1 C2 C1 -79.3(12) 2_665 . . . ?
O1 Rb1 C2 C1 19.4(12) 3_565 . . . ?
N1 Rb1 C2 C1 -23.4(11) . . . . ?
N2 Rb1 C2 C1 156.6(11) . . . . ?
C3 Rb1 C2 C1 161.9(15) . . . . ?
C3 Rb1 C2 C1 38.6(13) 3_565 . . . ?
C3 Rb1 C2 C1 -80.1(12) 2_665 . . . ?
C4 Rb1 C2 C1 -100.1(12) 2_665 . . . ?
O2 Rb1 C2 O1 -64.1(11) 3_565 . . . ?
O2 Rb1 C2 O1 27.4(9) . . . . ?
O2 Rb1 C2 O1 117.5(8) 2_665 . . . ?
O1 Rb1 C2 O1 146.9(9) 2_665 . . . ?
O1 Rb1 C2 O1 -114.4(9) 3_565 . . . ?
N1 Rb1 C2 O1 -157.2(12) . . . . ?
N2 Rb1 C2 O1 22.8(12) . . . . ?
C3 Rb1 C2 O1 28.1(8) . . . . ?
C3 Rb1 C2 O1 -95.2(9) 3_565 . . . ?
C3 Rb1 C2 O1 146.2(9) 2_665 . . . ?
C4 Rb1 C2 O1 126.2(9) 2_665 . . . ?
C2 O1 C3 C4 -179.4(11) . . . . ?
Rb1 O1 C3 C4 52.9(12) . . . . ?
C2 O1 C3 Rb1 127.7(11) . . . . ?
O2 Rb1 C3 O1 84.6(10) 3_565 . . . ?
O2 Rb1 C3 O1 150.3(11) . . . . ?
O2 Rb1 C3 O1 -149.4(8) 2_665 . . . ?
O1 Rb1 C3 O1 -90.0(10) 2_665 . . . ?
O1 Rb1 C3 O1 15.2(10) 3_565 . . . ?
N1 Rb1 C3 O1 -32.2(9) . . . . ?
N2 Rb1 C3 O1 147.8(9) . . . . ?
C3 Rb1 C3 O1 38.3(12) 3_565 . . . ?
C3 Rb1 C3 O1 -102.8(7) 2_665 . . . ?
C4 Rb1 C3 O1 -128.4(8) 2_665 . . . ?
O2 Rb1 C3 C4 -45.4(9) 3_565 . . . ?
O2 Rb1 C3 C4 20.2(7) . . . . ?
O2 Rb1 C3 C4 80.6(8) 2_665 . . . ?
O1 Rb1 C3 C4 -130.0(13) . . . . ?
O1 Rb1 C3 C4 140.0(8) 2_665 . . . ?
O1 Rb1 C3 C4 -114.8(9) 3_565 . . . ?
N1 Rb1 C3 C4 -162.3(8) . . . . ?
N2 Rb1 C3 C4 17.7(8) . . . . ?
C3 Rb1 C3 C4 -91.7(11) 3_565 . . . ?
C3 Rb1 C3 C4 127.2(8) 2_665 . . . ?
C4 Rb1 C3 C4 101.6(9) 2_665 . . . ?
C5 O2 C4 C3 -178.7(11) . . . . ?
Rb1 O2 C4 C3 42.8(13) . . . . ?
C5 O2 C4 Rb1 138.4(11) . . . . ?
O1 C3 C4 O2 -65.3(14) . . . . ?
Rb1 C3 C4 O2 -28.9(9) . . . . ?
O1 C3 C4 Rb1 -36.4(8) . . . . ?
O2 Rb1 C4 O2 -79.5(10) 3_565 . . . ?
O2 Rb1 C4 O2 27.1(10) 2_665 . . . ?
O1 Rb1 C4 O2 164.7(12) . . . . ?
O1 Rb1 C4 O2 94.6(10) 2_665 . . . ?
O1 Rb1 C4 O2 -141.0(8) 3_565 . . . ?
N1 Rb1 C4 O2 157.3(8) . . . . ?
N2 Rb1 C4 O2 -22.7(8) . . . . ?
C3 Rb1 C4 O2 139.6(14) . . . . ?
C3 Rb1 C4 O2 -121.1(7) 3_565 . . . ?
C3 Rb1 C4 O2 74.2(13) 2_665 . . . ?
C4 Rb1 C4 O2 50.0(12) 2_665 . . . ?
O2 Rb1 C4 C3 140.8(8) 3_565 . . . ?
O2 Rb1 C4 C3 -139.6(14) . . . . ?
O2 Rb1 C4 C3 -112.5(8) 2_665 . . . ?
O1 Rb1 C4 C3 25.1(7) . . . . ?
O1 Rb1 C4 C3 -45.1(9) 2_665 . . . ?
O1 Rb1 C4 C3 79.3(9) 3_565 . . . ?
N1 Rb1 C4 C3 17.7(8) . . . . ?
N2 Rb1 C4 C3 -162.3(8) . . . . ?
C3 Rb1 C4 C3 99.3(10) 3_565 . . . ?
C3 Rb1 C4 C3 -65.4(9) 2_665 . . . ?
C4 Rb1 C4 C3 -89.6(10) 2_665 . . . ?
C4 O2 C5 C6 175.1(10) . . . . ?
Rb1 O2 C5 C6 -47.0(13) . . . . ?
C4 O2 C5 Rb1 -138.0(11) . . . . ?
O2 Rb1 C5 O2 147.2(8) 3_565 . . . ?
O2 Rb1 C5 O2 -114.3(7) 2_665 . . . ?
O1 Rb1 C5 O2 27.7(8) . . . . ?
O1 Rb1 C5 O2 -63.3(9) 2_665 . . . ?
O1 Rb1 C5 O2 116.8(8) 3_565 . . . ?
N1 Rb1 C5 O2 22.5(10) . . . . ?
N2 Rb1 C5 O2 -157.5(10) . . . . ?
C3 Rb1 C5 O2 14.9(7) . . . . ?
C3 Rb1 C5 O2 122.0(8) 3_565 . . . ?
C3 Rb1 C5 O2 -88.1(9) 2_665 . . . ?
C4 Rb1 C5 O2 -96.9(8) 2_665 . . . ?
O2 Rb1 C5 C6 -76.8(8) 3_565 . . . ?
O2 Rb1 C5 C6 136.0(14) . . . . ?
O2 Rb1 C5 C6 21.7(9) 2_665 . . . ?
O1 Rb1 C5 C6 163.7(9) . . . . ?
O1 Rb1 C5 C6 72.7(9) 2_665 . . . ?
O1 Rb1 C5 C6 -107.1(8) 3_565 . . . ?
N1 Rb1 C5 C6 158.6(7) . . . . ?
N2 Rb1 C5 C6 -21.4(7) . . . . ?
C3 Rb1 C5 C6 151.0(9) . . . . ?
C3 Rb1 C5 C6 -102.0(9) 3_565 . . . ?
C3 Rb1 C5 C6 47.9(10) 2_665 . . . ?
C4 Rb1 C5 C6 39.2(9) 2_665 . . . ?
C6 N2 C6 C5 74(2) 3_565 . . . ?
C6 N2 C6 C5 -164.2(13) 2_665 . . . ?
Rb1 N2 C6 C5 -45.0(13) . . . . ?
C6 N2 C6 Rb1 119.2(11) 3_565 . . . ?
C6 N2 C6 Rb1 -119.2(11) 2_665 . . . ?
O2 C5 C6 N2 64.3(16) . . . . ?
Rb1 C5 C6 N2 33.5(11) . . . . ?
O2 C5 C6 Rb1 30.8(8) . . . . ?
O2 Rb1 C6 N2 -39.6(6) 3_565 . . . ?
O2 Rb1 C6 N2 -159.9(9) . . . . ?
O2 Rb1 C6 N2 65.0(6) 2_665 . . . ?
O1 Rb1 C6 N2 -154.5(6) . . . . ?
O1 Rb1 C6 N2 100.7(6) 2_665 . . . ?
O1 Rb1 C6 N2 -41.0(8) 3_565 . . . ?
N1 Rb1 C6 N2 180.000(14) . . . . ?
C3 Rb1 C6 N2 -163.6(7) . . . . ?
C3 Rb1 C6 N2 -49.0(7) 3_565 . . . ?
C3 Rb1 C6 N2 81.9(7) 2_665 . . . ?
C4 Rb1 C6 N2 80.2(6) 2_665 . . . ?
O2 Rb1 C6 C5 98.8(8) 3_565 . . . ?
O2 Rb1 C6 C5 -21.5(7) . . . . ?
O2 Rb1 C6 C5 -156.6(9) 2_665 . . . ?
O1 Rb1 C6 C5 -16.1(9) . . . . ?
O1 Rb1 C6 C5 -120.9(8) 2_665 . . . ?
O1 Rb1 C6 C5 97.4(9) 3_565 . . . ?
N1 Rb1 C6 C5 -41.6(12) . . . . ?
N2 Rb1 C6 C5 138.4(12) . . . . ?
C3 Rb1 C6 C5 -25.2(8) . . . . ?
C3 Rb1 C6 C5 89.4(9) 3_565 . . . ?
C3 Rb1 C6 C5 -139.7(8) 2_665 . . . ?
C4 Rb1 C6 C5 -141.4(9) 2_665 . . . ?
C7B I2 C7A F1A 156(4) . . . . ?
C7B I2 C7A F2A -50(3) . . . . ?
C7B I2 C7A C8A 47(2) . . . . ?
F1A C7A C8A F4A -61(3) . . . . ?
F2A C7A C8A F4A 159(3) . . . . ?
I2 C7A C8A F4A 54(3) . . . . ?
F1A C7A C8A C9A 64(3) . . . . ?
F2A C7A C8A C9A -75(2) . . . . ?
I2 C7A C8A C9A 179.6(15) . . . . ?
F1A C7A C8A F3A -175.5(19) . . . . ?
F2A C7A C8A F3A 44.9(17) . . . . ?
I2 C7A C8A F3A -60.0(17) . . . . ?
F4A C8A C9A F6A -179(3) . . . . ?
C7A C8A C9A F6A 58(3) . . . . ?
F3A C8A C9A F6A -48(3) . . . . ?
F4A C8A C9A C9A -38(4) . . . 4_656 ?
C7A C8A C9A C9A -161(3) . . . 4_656 ?
F3A C8A C9A C9A 93(3) . . . 4_656 ?
F4A C8A C9A F5A 60(3) . . . . ?
C7A C8A C9A F5A -64(2) . . . . ?
F3A C8A C9A F5A -170.0(19) . . . . ?
C8B F1B C7B F2B 147(2) . . . . ?
C9B F1B C7B F2B 100(2) . . . . ?
C9B F1B C7B C8B -47.3(16) . . . . ?
C8B F1B C7B F3B 7(2) . . . . ?
C9B F1B C7B F3B -41(3) . . . . ?
C8B F1B C7B I2 -105.7(16) . . . . ?
C9B F1B C7B I2 -153(2) . . . . ?
C8B F3B C7B F2B -97(5) . . . . ?
F5B F3B C7B F2B -23(5) 4_656 . . . ?
C8B F3B C7B F1B -5.8(19) . . . . ?
F5B F3B C7B F1B 68(3) 4_656 . . . ?
F5B F3B C7B C8B 74(2) 4_656 . . . ?
C8B F3B C7B I2 97.8(17) . . . . ?
F5B F3B C7B I2 171(2) 4_656 . . . ?
C7A I2 C7B F2B 51(4) . . . . ?
C7A I2 C7B F1B -43(2) . . . . ?
C7A I2 C7B C8B -86(3) . . . . ?
C7A I2 C7B F3B -139(3) . . . . ?
C7B F1B C8B F4B 134(5) . . . . ?
C9B F1B C8B F4B -102(5) . . . . ?
C7B F1B C8B F3B -13(4) . . . . ?
C9B F1B C8B F3B 112(3) . . . . ?
C9B F1B C8B C7B 124.4(18) . . . . ?
C7B F1B C8B C9B -124.4(18) . . . . ?
F5B F3B C8B F1B -110(4) 4_656 . . . ?
C7B F3B C8B F1B 13(4) . . . . ?
F5B F3B C8B F4B 104(5) 4_656 . . . ?
C7B F3B C8B F4B -134(4) . . . . ?
F5B F3B C8B C7B -123(3) 4_656 . . . ?
F5B F3B C8B C9B -7(3) 4_656 . . . ?
C7B F3B C8B C9B 115.0(17) . . . . ?
F2B C7B C8B F1B -41(4) . . . . ?
F3B C7B C8B F1B -171(3) . . . . ?
I2 C7B C8B F1B 87(2) . . . . ?
F2B C7B C8B F4B -134(9) . . . . ?
F1B C7B C8B F4B -92(10) . . . . ?
F3B C7B C8B F4B 96(10) . . . . ?
I2 C7B C8B F4B -6(10) . . . . ?
F2B C7B C8B F3B 130(3) . . . . ?
F1B C7B C8B F3B 171(3) . . . . ?
I2 C7B C8B F3B -102(3) . . . . ?
F2B C7B C8B C9B 28(5) . . . . ?
F1B C7B C8B C9B 69(3) . . . . ?
F3B C7B C8B C9B -102(3) . . . . ?
I2 C7B C8B C9B 156(2) . . . . ?
F3B F5B C9B F6B 48(6) 4_656 . . . ?
F3B F5B C9B C8B -157(3) 4_656 . . . ?
F3B F5B C9B C9B -31(5) 4_656 . . 4_656 ?
F3B F5B C9B F1B 159(4) 4_656 . . . ?
F1B C8B C9B F6B 81(4) . . . . ?
F4B C8B C9B F6B -172(7) . . . . ?
F3B C8B C9B F6B -59(4) . . . . ?
C7B C8B C9B F6B 21(5) . . . . ?
F1B C8B C9B F5B -73(5) . . . . ?
F4B C8B C9B F5B 33(8) . . . . ?
F3B C8B C9B F5B 146(5) . . . . ?
C7B C8B C9B F5B -134(5) . . . . ?
F1B C8B C9B C9B 171(5) . . . 4_656 ?
F4B C8B C9B C9B -83(8) . . . 4_656 ?
F3B C8B C9B C9B 31(4) . . . 4_656 ?
C7B C8B C9B C9B 110(4) . . . 4_656 ?
F4B C8B C9B F1B 106(6) . . . . ?
F3B C8B C9B F1B -141(4) . . . . ?
C7B C8B C9B F1B -61(3) . . . . ?
C8B F1B C9B F6B -106(4) . . . . ?
C7B F1B C9B F6B -53(4) . . . . ?
C8B F1B C9B F5B 139(4) . . . . ?
C7B F1B C9B F5B -168(4) . . . . ?
C7B F1B C9B C8B 54(2) . . . . ?
C8B F1B C9B C9B -19(11) . . . 4_656 ?
C7B F1B C9B C9B 35(12) . . . 4_656 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        21.67
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_vkb11
_database_code_depnum_ccdc_archive 'CCDC 1505927'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 N2 O6 Rb 1+), 2(I -1), 3(C8 F16 I2)'
_chemical_formula_sum            'C60 H72 F48 I8 N4 O12 Rb2'
_chemical_formula_weight         3139.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   12.0208(7)
_cell_length_b                   12.0208(7)
_cell_length_c                   20.2652(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2536.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.14
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.46
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1486
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_T_max  0.3196

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            39814
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         30.03
_reflns_number_total             4955
_reflns_number_gt                3853
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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)+(0.0655P)²+14.2676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4955
_refine_ls_number_parameters     314
_refine_ls_number_restraints     487
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 1.0000 0.37289(3) 0.04320(18) Uani 1 3 d S . .
Rb1A Rb 0.3333 0.6667 0.45073(6) 0.0422(2) Uani 1 3 d S . .
O1 O 0.1182(5) 0.4593(5) 0.3820(3) 0.0631(14) Uani 1 1 d . . .
O2 O 0.5616(4) 0.7247(4) 0.5190(3) 0.0518(11) Uani 1 1 d . . .
N1 N 0.3333 0.6667 0.3050(7) 0.077(3) Uani 1 3 d S . .
N2 N 0.3333 0.6667 0.5972(5) 0.051(2) Uani 1 3 d S . .
C1 C 0.1996(11) 0.5807(11) 0.2813(5) 0.092(3) Uani 1 1 d . . .
H1A H 0.2008 0.5701 0.2329 0.111 Uiso 1 1 calc R . .
H1B H 0.1472 0.6213 0.2907 0.111 Uiso 1 1 calc R . .
C2 C 0.1386(11) 0.4511(11) 0.3135(5) 0.093(3) Uani 1 1 d . . .
H2A H 0.0553 0.3936 0.2918 0.112 Uiso 1 1 calc R . .
H2B H 0.1947 0.4134 0.3075 0.112 Uiso 1 1 calc R . .
C3 C 0.0792(7) 0.3420(7) 0.4141(5) 0.069(2) Uani 1 1 d . . .
H3A H 0.1486 0.3205 0.4114 0.083 Uiso 1 1 calc R . .
H3B H 0.0024 0.2729 0.3918 0.083 Uiso 1 1 calc R . .
C4 C 0.5537(7) 0.6928(7) 0.5858(5) 0.064(2) Uani 1 1 d . . .
H4A H 0.6407 0.7365 0.6055 0.077 Uiso 1 1 calc R . .
H4B H 0.5174 0.5990 0.5905 0.077 Uiso 1 1 calc R . .
C5 C 0.6506(6) 0.6995(7) 0.4843(5) 0.064(2) Uani 1 1 d . . .
H5A H 0.6225 0.6069 0.4872 0.077 Uiso 1 1 calc R . .
H5B H 0.7367 0.7484 0.5048 0.077 Uiso 1 1 calc R . .
C6 C 0.2661(8) 0.7339(7) 0.6223(4) 0.0600(18) Uani 1 1 d . . .
H6A H 0.2847 0.7518 0.6699 0.072 Uiso 1 1 calc R . .
H6B H 0.1723 0.6768 0.6172 0.072 Uiso 1 1 calc R . .
I2A I -0.06527(15) 0.77267(19) 0.25520(9) 0.0438(3) Uani 0.659(6) 1 d PDU A 1
F1A F -0.0832(10) 0.5269(7) 0.2258(5) 0.099(3) Uani 0.659(6) 1 d PDU A 1
F2A F -0.2304(13) 0.5513(16) 0.1693(8) 0.145(6) Uani 0.659(6) 1 d PDU A 1
F3A F -0.0677(11) 0.7167(10) 0.0943(4) 0.098(3) Uani 0.659(6) 1 d PDU A 1
F4A F 0.0961(8) 0.7157(9) 0.1459(4) 0.080(2) Uani 0.659(6) 1 d PDU A 1
F5A F 0.0039(11) 0.4671(11) 0.1197(5) 0.105(3) Uani 0.659(6) 1 d PDU A 1
F6A F -0.1677(13) 0.4556(16) 0.0649(8) 0.141(6) Uani 0.659(6) 1 d PDU A 1
F7A F 0.1332(11) 0.6327(15) 0.0330(7) 0.144(5) Uani 0.659(6) 1 d PDU A 1
F8A F -0.0536(15) 0.6083(13) -0.0124(6) 0.134(4) Uani 0.659(6) 1 d PDU A 1
C7A C -0.1096(11) 0.6089(11) 0.1933(5) 0.083(3) Uani 0.659(6) 1 d PDU A 1
C8A C -0.0297(10) 0.6462(11) 0.1296(5) 0.086(3) Uani 0.659(6) 1 d PDU A 1
C9A C -0.0492(12) 0.5284(12) 0.0892(4) 0.086(3) Uani 0.659(6) 1 d PDU A 1
C10A C 0.0078(12) 0.5581(10) 0.0197(4) 0.099(3) Uani 0.659(6) 1 d PDU . 1
I2B I -0.0494(5) 0.7819(5) 0.2388(2) 0.0741(13) Uani 0.341(6) 1 d PDU A 2
F1B F -0.196(3) 0.693(2) 0.1198(11) 0.153(8) Uani 0.341(6) 1 d PDU A 2
F2B F -0.2348(17) 0.5314(19) 0.1908(8) 0.069(4) Uani 0.341(6) 1 d PDU A 2
F3B F -0.003(2) 0.5808(19) 0.1747(9) 0.104(4) Uani 0.341(6) 1 d PDU A 2
F4B F 0.055(2) 0.7604(17) 0.1112(10) 0.121(6) Uani 0.341(6) 1 d PDU A 2
F5B F -0.148(3) 0.596(2) 0.0216(12) 0.142(6) Uani 0.341(6) 1 d PDU A 2
F6B F -0.172(2) 0.436(2) 0.0905(8) 0.075(5) Uani 0.341(6) 1 d PDU A 2
F7B F 0.083(3) 0.680(3) 0.0024(12) 0.129(6) Uani 0.341(6) 1 d PDU A 2
F8B F 0.112(3) 0.563(3) 0.0812(12) 0.144(7) Uani 0.341(6) 1 d PDU A 2
C7B C -0.1481(15) 0.6429(17) 0.1629(9) 0.099(4) Uani 0.341(6) 1 d PDU A 2
C8B C -0.0352(16) 0.6404(17) 0.1285(8) 0.090(4) Uani 0.341(6) 1 d PDU A 2
C9B C -0.083(2) 0.551(4) 0.0680(13) 0.099(4) Uani 0.341(6) 1 d PDU A 2
C10B C 0.012(3) 0.517(4) 0.0369(6) 0.099(3) Uani 0.341(6) 1 d PDU . 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
Rb1A O2 2.831(4) 3_565 ?
Rb1A O2 2.831(4) . ?
Rb1A O2 2.831(4) 2_665 ?
Rb1A O1 2.897(5) . ?
Rb1A O1 2.897(5) 3_565 ?
Rb1A O1 2.897(5) 2_665 ?
Rb1A N1 2.954(15) . ?
Rb1A N2 2.967(11) . ?
Rb1A C3 3.633(7) . ?
Rb1A C3 3.633(7) 3_565 ?
Rb1A C3 3.633(7) 2_665 ?
Rb1A C5 3.696(6) 2_665 ?
O1 C3 1.404(10) . ?
O1 C2 1.422(12) . ?
O2 C4 1.396(10) . ?
O2 C5 1.435(8) . ?
N1 C1 1.490(11) 3_565 ?
N1 C1 1.490(11) . ?
N1 C1 1.490(11) 2_665 ?
N2 C6 1.490(8) . ?
N2 C6 1.490(8) 3_565 ?
N2 C6 1.490(8) 2_665 ?
C1 C2 1.499(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.482(13) 3_565 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.539(11) 3_565 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C3 1.482(13) 2_665 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C4 1.539(11) 2_665 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
I2A C7A 2.164(11) . ?
F1A C7A 1.348(8) . ?
F2A C7A 1.348(8) . ?
F3A C8A 1.351(8) . ?
F4A C8A 1.353(8) . ?
F5A C9A 1.342(8) . ?
F6A C9A 1.338(9) . ?
F7A C10A 1.341(8) . ?
F8A C10A 1.333(8) . ?
C7A C8A 1.537(11) . ?
C8A C9A 1.549(10) . ?
C9A C10A 1.527(11) . ?
C10A C10A 1.537(11) 4_565 ?
I2B C7B 2.141(13) . ?
F1B C7B 1.341(9) . ?
F2B C7B 1.344(9) . ?
F3B C8B 1.346(9) . ?
F4B C8B 1.348(9) . ?
F5B C9B 1.48(4) . ?
F6B C9B 1.33(4) . ?
F7B C10B 1.84(5) . ?
F8B C10B 1.37(3) . ?
C7B C8B 1.540(12) . ?
C8B C9B 1.540(11) . ?
C9B C10B 1.528(12) . ?
C10B C10B 1.541(12) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rb1A O2 98.13(14) 3_565 . ?
O2 Rb1A O2 98.13(14) 3_565 2_665 ?
O2 Rb1A O2 98.13(14) . 2_665 ?
O2 Rb1A O1 59.99(16) 3_565 . ?
O2 Rb1A O1 141.72(14) . . ?
O2 Rb1A O1 114.87(14) 2_665 . ?
O2 Rb1A O1 141.72(14) 3_565 3_565 ?
O2 Rb1A O1 114.87(14) . 3_565 ?
O2 Rb1A O1 59.99(16) 2_665 3_565 ?
O1 Rb1A O1 98.81(16) . 3_565 ?
O2 Rb1A O1 114.87(14) 3_565 2_665 ?
O2 Rb1A O1 59.99(16) . 2_665 ?
O2 Rb1A O1 141.72(14) 2_665 2_665 ?
O1 Rb1A O1 98.81(16) . 2_665 ?
O1 Rb1A O1 98.81(16) 3_565 2_665 ?
O2 Rb1A N1 119.27(11) 3_565 . ?
O2 Rb1A N1 119.27(11) . . ?
O2 Rb1A N1 119.27(11) 2_665 . ?
O1 Rb1A N1 61.25(13) . . ?
O1 Rb1A N1 61.25(13) 3_565 . ?
O1 Rb1A N1 61.25(13) 2_665 . ?
O2 Rb1A N2 60.73(11) 3_565 . ?
O2 Rb1A N2 60.73(11) . . ?
O2 Rb1A N2 60.73(11) 2_665 . ?
O1 Rb1A N2 118.75(13) . . ?
O1 Rb1A N2 118.75(13) 3_565 . ?
O1 Rb1A N2 118.75(13) 2_665 . ?
N1 Rb1A N2 180.000(2) . . ?
O2 Rb1A C3 41.12(19) 3_565 . ?
O2 Rb1A C3 123.73(15) . . ?
O2 Rb1A C3 119.86(16) 2_665 . ?
O1 Rb1A C3 21.25(19) . . ?
O1 Rb1A C3 119.68(18) 3_565 . ?
O1 Rb1A C3 98.16(17) 2_665 . ?
N1 Rb1A C3 78.20(16) . . ?
N2 Rb1A C3 101.80(16) . . ?
O2 Rb1A C3 123.73(16) 3_565 3_565 ?
O2 Rb1A C3 119.86(16) . 3_565 ?
O2 Rb1A C3 41.12(19) 2_665 3_565 ?
O1 Rb1A C3 98.16(17) . 3_565 ?
O1 Rb1A C3 21.25(19) 3_565 3_565 ?
O1 Rb1A C3 119.68(18) 2_665 3_565 ?
N1 Rb1A C3 78.20(16) . 3_565 ?
N2 Rb1A C3 101.80(16) . 3_565 ?
C3 Rb1A C3 115.93(11) . 3_565 ?
O2 Rb1A C3 119.86(15) 3_565 2_665 ?
O2 Rb1A C3 41.12(19) . 2_665 ?
O2 Rb1A C3 123.73(16) 2_665 2_665 ?
O1 Rb1A C3 119.68(18) . 2_665 ?
O1 Rb1A C3 98.16(17) 3_565 2_665 ?
O1 Rb1A C3 21.25(19) 2_665 2_665 ?
N1 Rb1A C3 78.20(16) . 2_665 ?
N2 Rb1A C3 101.80(16) . 2_665 ?
C3 Rb1A C3 115.93(11) . 2_665 ?
C3 Rb1A C3 115.93(11) 3_565 2_665 ?
O2 Rb1A C5 116.54(15) 3_565 2_665 ?
O2 Rb1A C5 102.76(16) . 2_665 ?
O2 Rb1A C5 20.39(16) 2_665 2_665 ?
O1 Rb1A C5 114.97(17) . 2_665 ?
O1 Rb1A C5 39.95(19) 3_565 2_665 ?
O1 Rb1A C5 127.57(15) 2_665 2_665 ?
N1 Rb1A C5 100.60(15) . 2_665 ?
N2 Rb1A C5 79.40(15) . 2_665 ?
C3 Rb1A C5 127.61(16) . 2_665 ?
C3 Rb1A C5 23.3(2) 3_565 2_665 ?
C3 Rb1A C5 114.89(16) 2_665 2_665 ?
C3 O1 C2 111.4(7) . . ?
C3 O1 Rb1A 110.3(4) . . ?
C2 O1 Rb1A 114.8(5) . . ?
C4 O2 C5 111.9(6) . . ?
C4 O2 Rb1A 118.8(4) . . ?
C5 O2 Rb1A 116.2(4) . . ?
C1 N1 C1 110.2(7) 3_565 . ?
C1 N1 C1 110.2(7) 3_565 2_665 ?
C1 N1 C1 110.2(7) . 2_665 ?
C1 N1 Rb1A 108.7(7) 3_565 . ?
C1 N1 Rb1A 108.7(7) . . ?
C1 N1 Rb1A 108.7(7) 2_665 . ?
C6 N2 C6 108.9(5) . 3_565 ?
C6 N2 C6 108.9(5) . 2_665 ?
C6 N2 C6 108.9(5) 3_565 2_665 ?
C6 N2 Rb1A 110.0(5) . . ?
C6 N2 Rb1A 110.0(5) 3_565 . ?
C6 N2 Rb1A 110.0(5) 2_665 . ?
N1 C1 C2 112.3(9) . . ?
N1 C1 Rb1A 48.9(6) . . ?
C2 C1 Rb1A 78.8(5) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
Rb1A C1 H1A 157.0 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
Rb1A C1 H1B 88.8 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C1 111.3(8) . . ?
O1 C2 Rb1A 45.0(4) . . ?
C1 C2 Rb1A 77.9(5) . . ?
O1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
Rb1A C2 H2A 151.7 . . ?
O1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
Rb1A C2 H2B 94.3 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C5 110.7(6) . 3_565 ?
O1 C3 Rb1A 48.4(3) . . ?
C5 C3 Rb1A 80.7(4) 3_565 . ?
O1 C3 H3A 109.5 . . ?
C5 C3 H3A 109.5 3_565 . ?
Rb1A C3 H3A 85.8 . . ?
O1 C3 H3B 109.5 . . ?
C5 C3 H3B 109.5 3_565 . ?
Rb1A C3 H3B 157.7 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 C6 110.0(6) . 3_565 ?
O2 C4 Rb1A 42.0(3) . . ?
C6 C4 Rb1A 79.5(4) 3_565 . ?
O2 C4 H4A 109.7 . . ?
C6 C4 H4A 109.7 3_565 . ?
Rb1A C4 H4A 149.6 . . ?
O2 C4 H4B 109.7 . . ?
C6 C4 H4B 109.7 3_565 . ?
Rb1A C4 H4B 94.9 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C3 110.1(6) . 2_665 ?
O2 C5 Rb1A 43.4(3) . . ?
C3 C5 Rb1A 75.9(4) 2_665 . ?
O2 C5 H5A 109.6 . . ?
C3 C5 H5A 109.6 2_665 . ?
Rb1A C5 H5A 97.8 . . ?
O2 C5 H5B 109.6 . . ?
C3 C5 H5B 109.6 2_665 . ?
Rb1A C5 H5B 148.9 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C4 112.4(6) . 2_665 ?
N2 C6 Rb1A 48.1(5) . . ?
C4 C6 Rb1A 76.7(4) 2_665 . ?
N2 C6 H6A 109.1 . . ?
C4 C6 H6A 109.1 2_665 . ?
Rb1A C6 H6A 154.4 . . ?
N2 C6 H6B 109.1 . . ?
C4 C6 H6B 109.1 2_665 . ?
Rb1A C6 H6B 92.8 . . ?
H6A C6 H6B 107.9 . . ?
F1A C7A F2A 112.8(11) . . ?
F1A C7A C8A 106.4(9) . . ?
F2A C7A C8A 101.6(11) . . ?
F1A C7A I2A 110.0(7) . . ?
F2A C7A I2A 112.9(10) . . ?
C8A C7A I2A 112.8(8) . . ?
F3A C8A F4A 111.4(10) . . ?
F3A C8A C7A 105.6(8) . . ?
F4A C8A C7A 108.5(8) . . ?
F3A C8A C9A 110.5(8) . . ?
F4A C8A C9A 107.8(8) . . ?
C7A C8A C9A 113.1(11) . . ?
F6A C9A F5A 116.9(12) . . ?
F6A C9A C10A 91.2(10) . . ?
F5A C9A C10A 105.8(8) . . ?
F6A C9A C8A 114.6(10) . . ?
F5A C9A C8A 111.2(8) . . ?
C10A C9A C8A 115.4(12) . . ?
F8A C10A F7A 119.2(12) . . ?
F8A C10A C9A 105.7(9) . . ?
F7A C10A C9A 101.2(9) . . ?
F8A C10A C10A 108.3(11) . 4_565 ?
F7A C10A C10A 107.3(11) . 4_565 ?
C9A C10A C10A 115.5(13) . 4_565 ?
F1B C7B F2B 115.3(13) . . ?
F1B C7B C8B 107(2) . . ?
F2B C7B C8B 115.0(15) . . ?
F1B C7B I2B 108.3(13) . . ?
F2B C7B I2B 109.1(13) . . ?
C8B C7B I2B 101.0(10) . . ?
F3B C8B F4B 117.3(14) . . ?
F3B C8B C7B 100.5(16) . . ?
F4B C8B C7B 110.1(15) . . ?
F3B C8B C9B 106.8(19) . . ?
F4B C8B C9B 111(2) . . ?
C7B C8B C9B 110.4(12) . . ?
F6B C9B F5B 107.4(19) . . ?
F6B C9B C10B 101(3) . . ?
F5B C9B C10B 116(2) . . ?
F6B C9B C8B 106(2) . . ?
F5B C9B C8B 109(2) . . ?
C10B C9B C8B 116.4(15) . . ?
F8B C10B C9B 104.2(15) . . ?
F8B C10B C10B 139(3) . 4_565 ?
C9B C10B C10B 113.9(14) . 4_565 ?
F8B C10B F7B 89(2) . . ?
C9B C10B F7B 83(2) . . ?
C10B C10B F7B 81(3) 4_565 . ?

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
O2 Rb1A O1 C3 -23.8(5) 3_565 . . . ?
O2 Rb1A O1 C3 38.2(6) . . . . ?
O2 Rb1A O1 C3 -108.8(5) 2_665 . . . ?
O1 Rb1A O1 C3 -169.7(5) 3_565 . . . ?
O1 Rb1A O1 C3 89.9(6) 2_665 . . . ?
N1 Rb1A O1 C3 140.1(5) . . . . ?
N2 Rb1A O1 C3 -39.9(5) . . . . ?
C3 Rb1A O1 C3 -148.2(5) 3_565 . . . ?
C3 Rb1A O1 C3 85.6(4) 2_665 . . . ?
C5 Rb1A O1 C3 -131.3(5) 2_665 . . . ?
O2 Rb1A O1 C2 -150.7(7) 3_565 . . . ?
O2 Rb1A O1 C2 -88.6(7) . . . . ?
O2 Rb1A O1 C2 124.3(7) 2_665 . . . ?
O1 Rb1A O1 C2 63.4(6) 3_565 . . . ?
O1 Rb1A O1 C2 -37.0(7) 2_665 . . . ?
N1 Rb1A O1 C2 13.2(6) . . . . ?
N2 Rb1A O1 C2 -166.8(6) . . . . ?
C3 Rb1A O1 C2 -126.9(9) . . . . ?
C3 Rb1A O1 C2 84.9(7) 3_565 . . . ?
C3 Rb1A O1 C2 -41.3(7) 2_665 . . . ?
C5 Rb1A O1 C2 101.8(7) 2_665 . . . ?
O2 Rb1A O2 C4 -33.3(4) 3_565 . . . ?
O2 Rb1A O2 C4 66.1(4) 2_665 . . . ?
O1 Rb1A O2 C4 -84.0(5) . . . . ?
O1 Rb1A O2 C4 126.7(4) 3_565 . . . ?
O1 Rb1A O2 C4 -147.4(5) 2_665 . . . ?
N1 Rb1A O2 C4 -163.6(4) . . . . ?
N2 Rb1A O2 C4 16.4(4) . . . . ?
C3 Rb1A O2 C4 -68.3(5) . . . . ?
C3 Rb1A O2 C4 103.4(5) 3_565 . . . ?
C3 Rb1A O2 C4 -160.3(5) 2_665 . . . ?
C5 Rb1A O2 C4 86.3(4) 2_665 . . . ?
O2 Rb1A O2 C5 104.8(5) 3_565 . . . ?
O2 Rb1A O2 C5 -155.7(4) 2_665 . . . ?
O1 Rb1A O2 C5 54.2(5) . . . . ?
O1 Rb1A O2 C5 -95.1(5) 3_565 . . . ?
O1 Rb1A O2 C5 -9.3(4) 2_665 . . . ?
N1 Rb1A O2 C5 -25.4(5) . . . . ?
N2 Rb1A O2 C5 154.6(5) . . . . ?
C3 Rb1A O2 C5 69.9(5) . . . . ?
C3 Rb1A O2 C5 -118.4(5) 3_565 . . . ?
C3 Rb1A O2 C5 -22.1(4) 2_665 . . . ?
C5 Rb1A O2 C5 -135.5(5) 2_665 . . . ?
O2 Rb1A N1 C1 154.8(6) 3_565 . . 3_565 ?
O2 Rb1A N1 C1 -85.2(6) . . . 3_565 ?
O2 Rb1A N1 C1 34.8(6) 2_665 . . 3_565 ?
O1 Rb1A N1 C1 138.8(6) . . . 3_565 ?
O1 Rb1A N1 C1 18.8(6) 3_565 . . 3_565 ?
O1 Rb1A N1 C1 -101.2(6) 2_665 . . 3_565 ?
N2 Rb1A N1 C1 171(100) . . . 3_565 ?
C3 Rb1A N1 C1 152.5(6) . . . 3_565 ?
C3 Rb1A N1 C1 32.5(6) 3_565 . . 3_565 ?
C3 Rb1A N1 C1 -87.5(6) 2_665 . . 3_565 ?
C5 Rb1A N1 C1 26.0(6) 2_665 . . 3_565 ?
O2 Rb1A N1 C1 34.8(6) 3_565 . . . ?
O2 Rb1A N1 C1 154.8(6) . . . . ?
O2 Rb1A N1 C1 -85.2(6) 2_665 . . . ?
O1 Rb1A N1 C1 18.8(6) . . . . ?
O1 Rb1A N1 C1 -101.2(6) 3_565 . . . ?
O1 Rb1A N1 C1 138.8(6) 2_665 . . . ?
N2 Rb1A N1 C1 51(100) . . . . ?
C3 Rb1A N1 C1 32.5(6) . . . . ?
C3 Rb1A N1 C1 -87.5(6) 3_565 . . . ?
C3 Rb1A N1 C1 152.5(6) 2_665 . . . ?
C5 Rb1A N1 C1 -94.0(6) 2_665 . . . ?
O2 Rb1A N1 C1 -85.2(6) 3_565 . . 2_665 ?
O2 Rb1A N1 C1 34.8(6) . . . 2_665 ?
O2 Rb1A N1 C1 154.8(6) 2_665 . . 2_665 ?
O1 Rb1A N1 C1 -101.2(6) . . . 2_665 ?
O1 Rb1A N1 C1 138.8(6) 3_565 . . 2_665 ?
O1 Rb1A N1 C1 18.8(6) 2_665 . . 2_665 ?
N2 Rb1A N1 C1 -69(100) . . . 2_665 ?
C3 Rb1A N1 C1 -87.5(6) . . . 2_665 ?
C3 Rb1A N1 C1 152.5(6) 3_565 . . 2_665 ?
C3 Rb1A N1 C1 32.5(6) 2_665 . . 2_665 ?
C5 Rb1A N1 C1 146.0(6) 2_665 . . 2_665 ?
O2 Rb1A N2 C6 -104.2(3) 3_565 . . . ?
O2 Rb1A N2 C6 135.8(3) . . . . ?
O2 Rb1A N2 C6 15.8(3) 2_665 . . . ?
O1 Rb1A N2 C6 -88.2(4) . . . . ?
O1 Rb1A N2 C6 31.8(4) 3_565 . . . ?
O1 Rb1A N2 C6 151.8(4) 2_665 . . . ?
N1 Rb1A N2 C6 -120(100) . . . . ?
C3 Rb1A N2 C6 -101.9(4) . . . . ?
C3 Rb1A N2 C6 18.1(4) 3_565 . . . ?
C3 Rb1A N2 C6 138.1(4) 2_665 . . . ?
C5 Rb1A N2 C6 24.6(4) 2_665 . . . ?
O2 Rb1A N2 C6 135.8(3) 3_565 . . 3_565 ?
O2 Rb1A N2 C6 15.8(3) . . . 3_565 ?
O2 Rb1A N2 C6 -104.2(3) 2_665 . . 3_565 ?
O1 Rb1A N2 C6 151.8(3) . . . 3_565 ?
O1 Rb1A N2 C6 -88.2(3) 3_565 . . 3_565 ?
O1 Rb1A N2 C6 31.8(3) 2_665 . . 3_565 ?
N1 Rb1A N2 C6 120(100) . . . 3_565 ?
C3 Rb1A N2 C6 138.1(3) . . . 3_565 ?
C3 Rb1A N2 C6 -101.9(3) 3_565 . . 3_565 ?
C3 Rb1A N2 C6 18.1(3) 2_665 . . 3_565 ?
C5 Rb1A N2 C6 -95.4(3) 2_665 . . 3_565 ?
O2 Rb1A N2 C6 15.8(3) 3_565 . . 2_665 ?
O2 Rb1A N2 C6 -104.2(3) . . . 2_665 ?
O2 Rb1A N2 C6 135.8(3) 2_665 . . 2_665 ?
O1 Rb1A N2 C6 31.8(3) . . . 2_665 ?
O1 Rb1A N2 C6 151.8(3) 3_565 . . 2_665 ?
O1 Rb1A N2 C6 -88.2(3) 2_665 . . 2_665 ?
N1 Rb1A N2 C6 0(100) . . . 2_665 ?
C3 Rb1A N2 C6 18.1(3) . . . 2_665 ?
C3 Rb1A N2 C6 138.1(3) 3_565 . . 2_665 ?
C3 Rb1A N2 C6 -101.9(3) 2_665 . . 2_665 ?
C5 Rb1A N2 C6 144.6(3) 2_665 . . 2_665 ?
C1 N1 C1 C2 -169.7(10) 3_565 . . . ?
C1 N1 C1 C2 68.5(16) 2_665 . . . ?
Rb1A N1 C1 C2 -50.6(10) . . . . ?
C1 N1 C1 Rb1A -119.1(9) 3_565 . . . ?
C1 N1 C1 Rb1A 119.1(9) 2_665 . . . ?
O2 Rb1A C1 N1 -149.6(5) 3_565 . . . ?
O2 Rb1A C1 N1 -34.3(7) . . . . ?
O2 Rb1A C1 N1 106.2(5) 2_665 . . . ?
O1 Rb1A C1 N1 -154.2(8) . . . . ?
O1 Rb1A C1 N1 68.4(5) 3_565 . . . ?
O1 Rb1A C1 N1 -36.1(5) 2_665 . . . ?
N2 Rb1A C1 N1 180.0 . . . . ?
C3 Rb1A C1 N1 -142.5(6) . . . . ?
C3 Rb1A C1 N1 87.8(5) 3_565 . . . ?
C3 Rb1A C1 N1 -27.1(5) 2_665 . . . ?
C5 Rb1A C1 N1 90.4(5) 2_665 . . . ?
O2 Rb1A C1 C2 -16.4(7) 3_565 . . . ?
O2 Rb1A C1 C2 98.9(7) . . . . ?
O2 Rb1A C1 C2 -120.6(7) 2_665 . . . ?
O1 Rb1A C1 C2 -21.0(6) . . . . ?
O1 Rb1A C1 C2 -158.4(7) 3_565 . . . ?
O1 Rb1A C1 C2 97.2(7) 2_665 . . . ?
N1 Rb1A C1 C2 133.2(10) . . . . ?
N2 Rb1A C1 C2 -46.8(10) . . . . ?
C3 Rb1A C1 C2 -9.3(6) . . . . ?
C3 Rb1A C1 C2 -139.0(7) 3_565 . . . ?
C3 Rb1A C1 C2 106.1(7) 2_665 . . . ?
C5 Rb1A C1 C2 -136.4(7) 2_665 . . . ?
C3 O1 C2 C1 -171.1(8) . . . . ?
Rb1A O1 C2 C1 -44.8(11) . . . . ?
C3 O1 C2 Rb1A -126.3(7) . . . . ?
N1 C1 C2 O1 67.0(13) . . . . ?
Rb1A C1 C2 O1 30.6(7) . . . . ?
N1 C1 C2 Rb1A 36.4(8) . . . . ?
O2 Rb1A C2 O1 25.7(6) 3_565 . . . ?
O2 Rb1A C2 O1 114.8(6) . . . . ?
O2 Rb1A C2 O1 -66.0(7) 2_665 . . . ?
O1 Rb1A C2 O1 -117.9(6) 3_565 . . . ?
O1 Rb1A C2 O1 143.2(6) 2_665 . . . ?
N1 Rb1A C2 O1 -162.4(8) . . . . ?
N2 Rb1A C2 O1 17.6(8) . . . . ?
C3 Rb1A C2 O1 28.8(5) . . . . ?
C3 Rb1A C2 O1 -97.6(6) 3_565 . . . ?
C3 Rb1A C2 O1 143.8(6) 2_665 . . . ?
C5 Rb1A C2 O1 -88.2(7) 2_665 . . . ?
O2 Rb1A C2 C1 163.5(7) 3_565 . . . ?
O2 Rb1A C2 C1 -107.4(7) . . . . ?
O2 Rb1A C2 C1 71.9(7) 2_665 . . . ?
O1 Rb1A C2 C1 137.8(11) . . . . ?
O1 Rb1A C2 C1 19.9(7) 3_565 . . . ?
O1 Rb1A C2 C1 -79.0(7) 2_665 . . . ?
N1 Rb1A C2 C1 -24.6(6) . . . . ?
N2 Rb1A C2 C1 155.4(6) . . . . ?
C3 Rb1A C2 C1 166.6(9) . . . . ?
C3 Rb1A C2 C1 40.2(7) 3_565 . . . ?
C3 Rb1A C2 C1 -78.3(7) 2_665 . . . ?
C5 Rb1A C2 C1 49.6(7) 2_665 . . . ?
C2 O1 C3 C5 -175.7(7) . . . 3_565 ?
Rb1A O1 C3 C5 55.6(6) . . . 3_565 ?
C2 O1 C3 Rb1A 128.7(7) . . . . ?
O2 Rb1A C3 O1 147.9(6) 3_565 . . . ?
O2 Rb1A C3 O1 -152.5(4) . . . . ?
O2 Rb1A C3 O1 82.0(5) 2_665 . . . ?
O1 Rb1A C3 O1 11.7(5) 3_565 . . . ?
O1 Rb1A C3 O1 -93.3(5) 2_665 . . . ?
N1 Rb1A C3 O1 -35.1(5) . . . . ?
N2 Rb1A C3 O1 144.9(5) . . . . ?
C3 Rb1A C3 O1 35.4(6) 3_565 . . . ?
C3 Rb1A C3 O1 -105.6(4) 2_665 . . . ?
C5 Rb1A C3 O1 59.3(6) 2_665 . . . ?
O2 Rb1A C3 C5 19.4(3) 3_565 . . 3_565 ?
O2 Rb1A C3 C5 78.9(4) . . . 3_565 ?
O2 Rb1A C3 C5 -46.5(5) 2_665 . . 3_565 ?
O1 Rb1A C3 C5 -128.5(7) . . . 3_565 ?
O1 Rb1A C3 C5 -116.8(4) 3_565 . . 3_565 ?
O1 Rb1A C3 C5 138.2(4) 2_665 . . 3_565 ?
N1 Rb1A C3 C5 -163.6(4) . . . 3_565 ?
N2 Rb1A C3 C5 16.4(4) . . . 3_565 ?
C3 Rb1A C3 C5 -93.1(5) 3_565 . . 3_565 ?
C3 Rb1A C3 C5 125.9(4) 2_665 . . 3_565 ?
C5 Rb1A C3 C5 -69.2(5) 2_665 . . 3_565 ?
C5 O2 C4 C6 174.3(5) . . . 3_565 ?
Rb1A O2 C4 C6 -45.8(7) . . . 3_565 ?
C5 O2 C4 Rb1A -139.8(6) . . . . ?
O2 Rb1A C4 O2 146.7(4) 3_565 . . . ?
O2 Rb1A C4 O2 -115.1(4) 2_665 . . . ?
O1 Rb1A C4 O2 117.5(4) . . . . ?
O1 Rb1A C4 O2 -62.8(5) 3_565 . . . ?
O1 Rb1A C4 O2 28.6(4) 2_665 . . . ?
N1 Rb1A C4 O2 21.4(5) . . . . ?
N2 Rb1A C4 O2 -158.6(5) . . . . ?
C3 Rb1A C4 O2 121.5(4) . . . . ?
C3 Rb1A C4 O2 -88.2(5) 3_565 . . . ?
C3 Rb1A C4 O2 14.9(4) 2_665 . . . ?
C5 Rb1A C4 O2 -97.7(4) 2_665 . . . ?
O2 Rb1A C4 C6 -76.6(4) 3_565 . . 3_565 ?
O2 Rb1A C4 C6 136.7(7) . . . 3_565 ?
O2 Rb1A C4 C6 21.6(4) 2_665 . . 3_565 ?
O1 Rb1A C4 C6 -105.8(4) . . . 3_565 ?
O1 Rb1A C4 C6 73.9(5) 3_565 . . 3_565 ?
O1 Rb1A C4 C6 165.4(5) 2_665 . . 3_565 ?
N1 Rb1A C4 C6 158.1(4) . . . 3_565 ?
N2 Rb1A C4 C6 -21.9(4) . . . 3_565 ?
C3 Rb1A C4 C6 -101.8(4) . . . 3_565 ?
C3 Rb1A C4 C6 48.5(5) 3_565 . . 3_565 ?
C3 Rb1A C4 C6 151.6(5) 2_665 . . 3_565 ?
C5 Rb1A C4 C6 39.0(5) 2_665 . . 3_565 ?
C4 O2 C5 C3 -178.8(6) . . . 2_665 ?
Rb1A O2 C5 C3 40.3(7) . . . 2_665 ?
C4 O2 C5 Rb1A 140.9(6) . . . . ?
O2 Rb1A C5 O2 -78.9(5) 3_565 . . . ?
O2 Rb1A C5 O2 27.1(5) 2_665 . . . ?
O1 Rb1A C5 O2 -140.7(4) . . . . ?
O1 Rb1A C5 O2 94.5(5) 3_565 . . . ?
O1 Rb1A C5 O2 167.5(6) 2_665 . . . ?
N1 Rb1A C5 O2 157.6(4) . . . . ?
N2 Rb1A C5 O2 -22.4(4) . . . . ?
C3 Rb1A C5 O2 -120.6(4) . . . . ?
C3 Rb1A C5 O2 74.4(5) 3_565 . . . ?
C3 Rb1A C5 O2 141.3(7) 2_665 . . . ?
C5 Rb1A C5 O2 49.9(6) 2_665 . . . ?
O2 Rb1A C5 C3 139.9(4) 3_565 . . 2_665 ?
O2 Rb1A C5 C3 -141.3(7) . . . 2_665 ?
O2 Rb1A C5 C3 -114.2(4) 2_665 . . 2_665 ?
O1 Rb1A C5 C3 78.1(5) . . . 2_665 ?
O1 Rb1A C5 C3 -46.8(4) 3_565 . . 2_665 ?
O1 Rb1A C5 C3 26.2(4) 2_665 . . 2_665 ?
N1 Rb1A C5 C3 16.3(4) . . . 2_665 ?
N2 Rb1A C5 C3 -163.7(4) . . . 2_665 ?
C3 Rb1A C5 C3 98.1(5) . . . 2_665 ?
C3 Rb1A C5 C3 -66.9(4) 3_565 . . 2_665 ?
C5 Rb1A C5 C3 -91.3(5) 2_665 . . 2_665 ?
C6 N2 C6 C4 75.4(11) 3_565 . . 2_665 ?
C6 N2 C6 C4 -165.9(7) 2_665 . . 2_665 ?
Rb1A N2 C6 C4 -45.2(7) . . . 2_665 ?
C6 N2 C6 Rb1A 120.6(6) 3_565 . . . ?
C6 N2 C6 Rb1A -120.6(6) 2_665 . . . ?
O2 Rb1A C6 N2 65.8(3) 3_565 . . . ?
O2 Rb1A C6 N2 -38.5(3) . . . . ?
O2 Rb1A C6 N2 -158.2(5) 2_665 . . . ?
O1 Rb1A C6 N2 103.2(3) . . . . ?
O1 Rb1A C6 N2 -152.0(3) 3_565 . . . ?
O1 Rb1A C6 N2 -37.6(4) 2_665 . . . ?
N1 Rb1A C6 N2 180.000(9) . . . . ?
C3 Rb1A C6 N2 83.4(3) . . . . ?
C3 Rb1A C6 N2 -162.1(3) 3_565 . . . ?
C3 Rb1A C6 N2 -47.5(4) 2_665 . . . ?
C5 Rb1A C6 N2 -151.7(4) 2_665 . . . ?
O2 Rb1A C6 C4 -156.6(5) 3_565 . . 2_665 ?
O2 Rb1A C6 C4 99.1(4) . . . 2_665 ?
O2 Rb1A C6 C4 -20.6(4) 2_665 . . 2_665 ?
O1 Rb1A C6 C4 -119.2(4) . . . 2_665 ?
O1 Rb1A C6 C4 -14.4(4) 3_565 . . 2_665 ?
O1 Rb1A C6 C4 100.0(5) 2_665 . . 2_665 ?
N1 Rb1A C6 C4 -42.4(6) . . . 2_665 ?
N2 Rb1A C6 C4 137.6(6) . . . 2_665 ?
C3 Rb1A C6 C4 -139.0(4) . . . 2_665 ?
C3 Rb1A C6 C4 -24.5(4) 3_565 . . 2_665 ?
C3 Rb1A C6 C4 90.1(4) 2_665 . . 2_665 ?
C5 Rb1A C6 C4 -14.1(4) 2_665 . . 2_665 ?
F1A C7A C8A F3A 173.4(8) . . . . ?
F2A C7A C8A F3A 55.2(13) . . . . ?
I2A C7A C8A F3A -65.9(9) . . . . ?
F1A C7A C8A F4A -67.0(12) . . . . ?
F2A C7A C8A F4A 174.8(10) . . . . ?
I2A C7A C8A F4A 53.7(10) . . . . ?
F1A C7A C8A C9A 52.5(11) . . . . ?
F2A C7A C8A C9A -65.7(12) . . . . ?
I2A C7A C8A C9A 173.2(6) . . . . ?
F3A C8A C9A F6A -53.0(15) . . . . ?
F4A C8A C9A F6A -174.9(11) . . . . ?
C7A C8A C9A F6A 65.2(14) . . . . ?
F3A C8A C9A F5A 171.6(10) . . . . ?
F4A C8A C9A F5A 49.7(14) . . . . ?
C7A C8A C9A F5A -70.2(12) . . . . ?
F3A C8A C9A C10A 51.1(13) . . . . ?
F4A C8A C9A C10A -70.8(12) . . . . ?
C7A C8A C9A C10A 169.2(9) . . . . ?
F6A C9A C10A F8A 56.0(13) . . . . ?
F5A C9A C10A F8A 174.5(9) . . . . ?
C8A C9A C10A F8A -62.1(12) . . . . ?
F6A C9A C10A F7A -179.2(11) . . . . ?
F5A C9A C10A F7A -60.7(13) . . . . ?
C8A C9A C10A F7A 62.7(12) . . . . ?
F6A C9A C10A C10A -63.7(16) . . . 4_565 ?
F5A C9A C10A C10A 54.8(16) . . . 4_565 ?
C8A C9A C10A C10A 178.2(12) . . . 4_565 ?
F1B C7B C8B F3B -175.7(15) . . . . ?
F2B C7B C8B F3B -46.2(19) . . . . ?
I2B C7B C8B F3B 71.0(14) . . . . ?
F1B C7B C8B F4B 60(2) . . . . ?
F2B C7B C8B F4B -170.6(16) . . . . ?
I2B C7B C8B F4B -53.3(17) . . . . ?
F1B C7B C8B C9B -63(2) . . . . ?
F2B C7B C8B C9B 66(3) . . . . ?
I2B C7B C8B C9B -176(2) . . . . ?
F3B C8B C9B F6B 51(2) . . . . ?
F4B C8B C9B F6B -180(2) . . . . ?
C7B C8B C9B F6B -57(3) . . . . ?
F3B C8B C9B F5B 167(2) . . . . ?
F4B C8B C9B F5B -64(2) . . . . ?
C7B C8B C9B F5B 58(3) . . . . ?
F3B C8B C9B C10B -60(3) . . . . ?
F4B C8B C9B C10B 69(4) . . . . ?
C7B C8B C9B C10B -168(3) . . . . ?
F6B C9B C10B F8B -104(3) . . . . ?
F5B C9B C10B F8B 141(3) . . . . ?
C8B C9B C10B F8B 10(4) . . . . ?
F6B C9B C10B C10B 92(5) . . . 4_565 ?
F5B C9B C10B C10B -23(5) . . . 4_565 ?
C8B C9B C10B C10B -154(4) . . . 4_565 ?
F6B C9B C10B F7B 169(2) . . . . ?
F5B C9B C10B F7B 54(3) . . . . ?
C8B C9B C10B F7B -77(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.148
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_vkb17
_database_code_depnum_ccdc_archive 'CCDC 1505928'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 O6), 3(C6 F12 I2), 2(H4 N 1+), 2(Cl 1-), C2 H6 O'
_chemical_formula_sum            'C56 H86 Cl2 F36 I6 N6 O13'
_chemical_formula_weight         2567.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   18.272(2)
_cell_length_b                   22.620(3)
_cell_length_c                   22.105(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.571(12)
_cell_angle_gamma                90.00
_cell_volume                     8981(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9734
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      35.41
_exptl_crystal_description       'flat prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_max          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4976
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_T_max  0.4986

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            186042
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         37.42
_reflns_number_total             37032
_reflns_number_gt                25785
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
One of the diiodoperfluorooctane molecule is partially disordered. Half of
this molecule was split in two models and was refined with restaints both
on geometric parameters and ADPs. The ammonium cation is obviuosly
disordered; their H atoms were placed, before the last cycles of least-
squares refinement, along the directions N...O and N...N of the complex 
K2.2.2.NH4⁺, with a N-H distance of 0.98 A°; no attempt to refine these
H atoms was done. Four reflections with w(Δ²) larger than 8 were omitted
from the calculations.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+7.8103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         37032
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I3A I 0.423202(11) 0.358573(16) 0.252555(8) 0.02382(6) Uani 0.9218(10) 1 d PU A
1
F13A F 0.57761(10) 0.37163(9) 0.24107(9) 0.0422(6) Uani 0.9218(10) 1 d PDU A 1
F14A F 0.51548(11) 0.31756(7) 0.16721(8) 0.0377(4) Uani 0.9218(10) 1 d PDU A 1
F15A F 0.43422(11) 0.42214(11) 0.12452(13) 0.0237(5) Uani 0.9218(10) 1 d PDU A
1
F16A F 0.51166(10) 0.46922(8) 0.19470(8) 0.0288(4) Uani 0.9218(10) 1 d PDU A 1
F17A F 0.62378(9) 0.39775(8) 0.13824(8) 0.0237(4) Uani 0.9218(10) 1 d PDU A 1
F18A F 0.57568(11) 0.48331(8) 0.10725(8) 0.0227(4) Uani 0.9218(10) 1 d PDU A 1
C7A C 0.51208(12) 0.36651(11) 0.20138(10) 0.0268(5) Uani 0.9218(10) 1 d PDU A 1
C8A C 0.50362(11) 0.42090(10) 0.15841(9) 0.0211(5) Uani 0.9218(10) 1 d PDU A 1
C9A C 0.56005(12) 0.42578(11) 0.11343(10) 0.0190(5) Uani 0.9218(10) 1 d PDU A 1
I3B I 0.41317(14) 0.38253(17) 0.25947(11) 0.02382(6) Uani 0.0782(10) 1 d PU A 2
F13B F 0.5667(12) 0.3962(14) 0.2399(13) 0.0422(6) Uani 0.0782(10) 1 d PDU A 2
F14B F 0.4978(13) 0.4727(9) 0.2138(9) 0.029(4) Uani 0.0782(10) 1 d PDU A 2
F15B F 0.4252(16) 0.4121(17) 0.1160(18) 0.0237(5) Uani 0.0782(10) 1 d PDU A 2
F16B F 0.4783(11) 0.3310(7) 0.1435(8) 0.026(3) Uani 0.0782(10) 1 d PDU A 2
F17B F 0.5677(13) 0.4629(9) 0.1168(9) 0.018(4) Uani 0.0782(10) 1 d PDU A 2
F18B F 0.6101(11) 0.3724(9) 0.1298(9) 0.024(4) Uani 0.0782(10) 1 d PDU A 2
C7B C 0.4982(12) 0.4132(9) 0.2119(9) 0.0268(5) Uani 0.0782(10) 1 d PDU A 2
C8B C 0.4907(12) 0.3898(7) 0.1450(9) 0.0211(5) Uani 0.0782(10) 1 d PDU A 2
C9B C 0.5504(11) 0.4055(9) 0.1057(11) 0.0190(5) Uani 0.0782(10) 1 d PDU A 2
I4 I 0.665336(8) 0.361298(6) -0.103474(6) 0.02138(3) Uani 1 1 d . A .
F19 F 0.49803(8) 0.34872(6) 0.04948(6) 0.0321(3) Uani 1 1 d . A .
F20 F 0.48304(7) 0.43917(6) 0.01619(6) 0.0257(3) Uani 1 1 d . A .
F21 F 0.63225(8) 0.34100(6) 0.03140(6) 0.0311(3) Uani 1 1 d . . .
F22 F 0.64521(7) 0.43636(6) 0.02252(6) 0.0289(3) Uani 1 1 d . . .
F23 F 0.54675(8) 0.43916(7) -0.08216(6) 0.0335(3) Uani 1 1 d . A .
F24 F 0.51698(8) 0.34707(7) -0.07269(6) 0.0342(3) Uani 1 1 d . A .
C10 C 0.53249(12) 0.40065(10) 0.04655(9) 0.0208(4) Uani 1 1 d . . .
C11 C 0.59680(11) 0.39110(10) 0.01031(9) 0.0201(4) Uani 1 1 d . A .
C12 C 0.57330(12) 0.38663(10) -0.06017(10) 0.0224(4) Uani 1 1 d . . .
I1 I 0.167986(8) -0.201443(6) 0.169240(6) 0.02031(3) Uani 1 1 d . . .
I2 I 0.322389(8) 0.209233(6) 0.326526(6) 0.02128(3) Uani 1 1 d . . .
F1 F 0.08780(7) -0.09849(6) 0.20187(6) 0.0276(3) Uani 1 1 d . . .
F2 F 0.13540(7) -0.08196(6) 0.12031(6) 0.0275(3) Uani 1 1 d . . .
F3 F 0.27631(7) -0.08832(6) 0.19007(6) 0.0288(3) Uani 1 1 d . . .
F4 F 0.22774(7) -0.10243(6) 0.27234(6) 0.0255(3) Uani 1 1 d . . .
F5 F 0.14365(7) 0.00401(6) 0.23617(6) 0.0271(3) Uani 1 1 d . . .
F6 F 0.21632(8) 0.01548(6) 0.16892(6) 0.0295(3) Uani 1 1 d . . .
F7 F 0.33770(6) -0.00150(6) 0.26591(6) 0.0226(3) Uani 1 1 d . . .
F8 F 0.25875(7) -0.00245(6) 0.32932(5) 0.0246(3) Uani 1 1 d . . .
F9 F 0.20499(7) 0.10430(6) 0.28737(7) 0.0346(3) Uani 1 1 d . . .
F10 F 0.28196(8) 0.10736(6) 0.22257(6) 0.0278(3) Uani 1 1 d . . .
F11 F 0.39974(7) 0.09764(6) 0.31665(7) 0.0320(3) Uani 1 1 d . . .
F12 F 0.32579(9) 0.09276(6) 0.38273(6) 0.0368(4) Uani 1 1 d . . .
C1 C 0.14846(12) -0.10775(10) 0.17636(9) 0.0206(4) Uani 1 1 d . . .
C2 C 0.21639(11) -0.07739(10) 0.21587(9) 0.0188(4) Uani 1 1 d . . .
C3 C 0.21059(11) -0.00957(10) 0.22326(9) 0.0193(4) Uani 1 1 d . . .
C4 C 0.27064(11) 0.01785(10) 0.27448(9) 0.0180(4) Uani 1 1 d . . .
C5 C 0.27196(11) 0.08605(10) 0.27755(9) 0.0189(4) Uani 1 1 d . . .
C6 C 0.33232(12) 0.11425(10) 0.32709(9) 0.0222(4) Uani 1 1 d . . .
I5 I -0.097217(8) 0.374242(7) 0.756998(7) 0.02439(3) Uani 1 1 d . . .
I6 I 0.169825(8) 0.364593(7) 0.395706(6) 0.02280(3) Uani 1 1 d . . .
F25 F -0.01637(8) 0.46999(6) 0.71065(7) 0.0346(3) Uani 1 1 d . . .
F26 F 0.05397(8) 0.39374(7) 0.73909(6) 0.0374(4) Uani 1 1 d . . .
F27 F -0.02933(9) 0.33047(6) 0.64158(7) 0.0398(4) Uani 1 1 d . . .
F28 F -0.08763(7) 0.41291(7) 0.61119(6) 0.0330(3) Uani 1 1 d . . .
F29 F 0.05302(7) 0.46500(6) 0.61394(6) 0.0250(3) Uani 1 1 d . . .
F30 F 0.10103(7) 0.37738(7) 0.63195(6) 0.0310(3) Uani 1 1 d . . .
F31 F -0.02226(7) 0.43784(7) 0.50891(6) 0.0342(3) Uani 1 1 d . . .
F32 F -0.01989(9) 0.34372(7) 0.52725(7) 0.0420(4) Uani 1 1 d . . .
F33 F 0.13767(7) 0.43015(7) 0.52599(6) 0.0314(3) Uani 1 1 d . . .
F34 F 0.12143(8) 0.33420(7) 0.52432(6) 0.0353(3) Uani 1 1 d . . .
F35 F 0.01760(8) 0.34914(7) 0.41473(6) 0.0354(3) Uani 1 1 d . . .
F36 F 0.05033(8) 0.44139(7) 0.41560(7) 0.0379(4) Uani 1 1 d . . .
C13 C -0.01418(12) 0.41034(11) 0.70961(10) 0.0248(5) Uani 1 1 d . . .
C14 C -0.02369(12) 0.38975(10) 0.64210(10) 0.0237(5) Uani 1 1 d . . .
C15 C 0.03896(12) 0.40700(10) 0.60688(10) 0.0215(4) Uani 1 1 d . . .
C16 C 0.02012(12) 0.39376(11) 0.53653(10) 0.0241(5) Uani 1 1 d . . .
C17 C 0.08949(12) 0.38637(10) 0.50578(10) 0.0221(4) Uani 1 1 d . . .
C18 C 0.07397(12) 0.38748(11) 0.43489(10) 0.0247(5) Uani 1 1 d . . .
Cl1 Cl 0.20089(3) -0.33141(2) 0.16015(2) 0.02348(10) Uani 1 1 d . . .
Cl2 Cl 0.30227(3) 0.34273(2) 0.33004(2) 0.02356(11) Uani 1 1 d . . .
N1 N 0.09226(10) 0.37140(8) 0.08045(8) 0.0220(4) Uani 1 1 d . . .
H1N1 H 0.0939 0.3502 0.0418 0.033 Uiso 0.50 1 d P . .
H2N1 H 0.0466 0.3606 0.0519 0.033 Uiso 0.50 1 d P . .
H3N1 H 0.0812 0.3457 0.1133 0.033 Uiso 0.50 1 d P . .
H4N1 H 0.1314 0.3469 0.1046 0.033 Uiso 0.50 1 d P . .
H5N1 H 0.1169 0.4072 0.0693 0.033 Uiso 0.50 1 d P . .
H6N1 H 0.0749 0.4104 0.0908 0.033 Uiso 0.50 1 d P . .
H7N1 H 0.0440 0.3749 0.0932 0.033 Uiso 0.50 1 d P . .
H8N1 H 0.1391 0.3606 0.0676 0.033 Uiso 0.50 1 d P . .
O1 O 0.09702(9) 0.30695(7) -0.03661(7) 0.0279(4) Uani 1 1 d . . .
O2 O -0.04428(9) 0.33921(7) -0.00509(7) 0.0284(4) Uani 1 1 d . . .
O3 O 0.05945(9) 0.29542(8) 0.17766(7) 0.0286(4) Uani 1 1 d . . .
O4 O 0.20812(9) 0.29883(7) 0.15232(7) 0.0281(4) Uani 1 1 d . . .
O5 O 0.16520(9) 0.47777(7) 0.04763(7) 0.0261(3) Uani 1 1 d . . .
O6 O 0.04134(9) 0.48595(7) 0.11086(7) 0.0271(3) Uani 1 1 d . . .
N2 N -0.05633(11) 0.38230(9) 0.12000(9) 0.0277(4) Uani 1 1 d . . .
N3 N 0.23503(11) 0.35607(9) 0.03445(9) 0.0269(4) Uani 1 1 d . . .
C19 C 0.22905(14) 0.31540(12) -0.01836(11) 0.0333(6) Uani 1 1 d . . .
H19A H 0.2315 0.2742 -0.0030 0.040 Uiso 1 1 calc R . .
H19B H 0.2721 0.3218 -0.0390 0.040 Uiso 1 1 calc R . .
C20 C 0.15821(15) 0.32340(12) -0.06473(11) 0.0350(6) Uani 1 1 d . . .
H20A H 0.1531 0.3652 -0.0782 0.042 Uiso 1 1 calc R . .
H20B H 0.1593 0.2984 -0.1013 0.042 Uiso 1 1 calc R . .
C21 C 0.02878(15) 0.30830(12) -0.07943(11) 0.0365(6) Uani 1 1 d . . .
H21A H 0.0306 0.2796 -0.1129 0.044 Uiso 1 1 calc R . .
H21B H 0.0208 0.3482 -0.0978 0.044 Uiso 1 1 calc R . .
C22 C -0.03366(15) 0.29303(12) -0.04723(13) 0.0389(6) Uani 1 1 d . . .
H22A H -0.0800 0.2875 -0.0779 0.047 Uiso 1 1 calc R . .
H22B H -0.0224 0.2554 -0.0245 0.047 Uiso 1 1 calc R . .
C23 C -0.10635(14) 0.32700(13) 0.02324(12) 0.0364(6) Uani 1 1 d . . .
H23A H -0.0981 0.2894 0.0464 0.044 Uiso 1 1 calc R . .
H23B H -0.1517 0.3226 -0.0087 0.044 Uiso 1 1 calc R . .
C24 C -0.11704(13) 0.37673(13) 0.06649(12) 0.0352(6) Uani 1 1 d . . .
H24A H -0.1216 0.4144 0.0433 0.042 Uiso 1 1 calc R . .
H24B H -0.1643 0.3703 0.0813 0.042 Uiso 1 1 calc R . .
C25 C -0.06286(14) 0.33522(13) 0.16503(12) 0.0359(6) Uani 1 1 d . . .
H25A H -0.0794 0.2984 0.1424 0.043 Uiso 1 1 calc R . .
H25B H -0.1019 0.3466 0.1885 0.043 Uiso 1 1 calc R . .
C26 C 0.00820(15) 0.32270(13) 0.20993(11) 0.0348(6) Uani 1 1 d . . .
H26A H 0.0294 0.3600 0.2289 0.042 Uiso 1 1 calc R . .
H26B H -0.0021 0.2962 0.2430 0.042 Uiso 1 1 calc R . .
C27 C 0.12270(15) 0.27205(13) 0.21685(11) 0.0368(6) Uani 1 1 d . . .
H27A H 0.1077 0.2394 0.2418 0.044 Uiso 1 1 calc R . .
H27B H 0.1469 0.3031 0.2452 0.044 Uiso 1 1 calc R . .
C28 C 0.17584(15) 0.24967(12) 0.17783(12) 0.0361(6) Uani 1 1 d . . .
H28A H 0.2153 0.2257 0.2032 0.043 Uiso 1 1 calc R . .
H28B H 0.1491 0.2243 0.1444 0.043 Uiso 1 1 calc R . .
C29 C 0.26311(14) 0.28065(12) 0.11817(12) 0.0326(5) Uani 1 1 d . . .
H29A H 0.2417 0.2509 0.0871 0.039 Uiso 1 1 calc R . .
H29B H 0.3055 0.2623 0.1461 0.039 Uiso 1 1 calc R . .
C30 C 0.28975(13) 0.33325(12) 0.08680(11) 0.0319(5) Uani 1 1 d . . .
H30A H 0.3026 0.3653 0.1174 0.038 Uiso 1 1 calc R . .
H30B H 0.3358 0.3222 0.0719 0.038 Uiso 1 1 calc R . .
C31 C 0.25838(14) 0.41509(12) 0.01685(12) 0.0336(6) Uani 1 1 d . . .
H31A H 0.2324 0.4238 -0.0256 0.040 Uiso 1 1 calc R . .
H31B H 0.3124 0.4140 0.0163 0.040 Uiso 1 1 calc R . .
C32 C 0.24346(14) 0.46485(12) 0.05823(12) 0.0322(6) Uani 1 1 d . . .
H32A H 0.2605 0.4535 0.1018 0.039 Uiso 1 1 calc R . .
H32B H 0.2715 0.5005 0.0499 0.039 Uiso 1 1 calc R . .
C33 C 0.15059(14) 0.52730(10) 0.08374(11) 0.0279(5) Uani 1 1 d . . .
H33A H 0.1712 0.5636 0.0684 0.033 Uiso 1 1 calc R . .
H33B H 0.1751 0.5214 0.1271 0.033 Uiso 1 1 calc R . .
C34 C 0.06843(14) 0.53423(10) 0.08015(10) 0.0272(5) Uani 1 1 d . . .
H34A H 0.0579 0.5719 0.0997 0.033 Uiso 1 1 calc R . .
H34B H 0.0431 0.5352 0.0366 0.033 Uiso 1 1 calc R . .
C35 C -0.03528(14) 0.49218(11) 0.11382(11) 0.0310(5) Uani 1 1 d . . .
H35A H -0.0653 0.4930 0.0717 0.037 Uiso 1 1 calc R . .
H35B H -0.0435 0.5298 0.1345 0.037 Uiso 1 1 calc R . .
C36 C -0.05913(14) 0.44054(12) 0.14951(12) 0.0339(6) Uani 1 1 d . . .
H36A H -0.0267 0.4393 0.1906 0.041 Uiso 1 1 calc R . .
H36B H -0.1107 0.4477 0.1557 0.041 Uiso 1 1 calc R . .
N4 N 0.41953(10) 0.62866(8) 0.42893(8) 0.0209(4) Uani 1 1 d . . .
H1N4 H 0.4202 0.6497 0.3919 0.031 Uiso 0.50 1 d P . .
H2N4 H 0.3755 0.6501 0.4079 0.031 Uiso 0.50 1 d P . .
H3N4 H 0.4270 0.6526 0.4665 0.031 Uiso 0.50 1 d P . .
H4N4 H 0.4695 0.6400 0.4499 0.031 Uiso 0.50 1 d P . .
H5N4 H 0.4304 0.5889 0.4154 0.031 Uiso 0.50 1 d P . .
H6N4 H 0.3960 0.5938 0.4432 0.031 Uiso 0.50 1 d P . .
H7N4 H 0.4618 0.6229 0.4079 0.031 Uiso 0.50 1 d P . .
H8N4 H 0.3777 0.6344 0.4505 0.031 Uiso 0.50 1 d P . .
O7 O 0.42161(10) 0.69278(8) 0.31629(7) 0.0323(4) Uani 1 1 d . . .
O8 O 0.29003(10) 0.69179(9) 0.36697(9) 0.0394(4) Uani 1 1 d . . .
O9 O 0.44173(9) 0.69948(7) 0.54027(7) 0.0270(3) Uani 1 1 d . . .
O10 O 0.56821(8) 0.66237(7) 0.49108(7) 0.0231(3) Uani 1 1 d . . .
O11 O 0.45134(10) 0.51206(7) 0.38948(8) 0.0306(4) Uani 1 1 d . . .
O12 O 0.34834(10) 0.52315(8) 0.47201(8) 0.0318(4) Uani 1 1 d . . .
N5 N 0.54829(11) 0.61128(10) 0.36491(9) 0.0288(4) Uani 1 1 d . . .
N6 N 0.29299(11) 0.64609(10) 0.49418(10) 0.0338(5) Uani 1 1 d . . .
C37 C 0.54459(15) 0.65752(13) 0.31713(11) 0.0379(6) Uani 1 1 d . . .
H37A H 0.5792 0.6468 0.2893 0.045 Uiso 1 1 calc R . .
H37B H 0.5622 0.6953 0.3374 0.045 Uiso 1 1 calc R . .
C38 C 0.46850(17) 0.66712(14) 0.27903(11) 0.0415(7) Uani 1 1 d . . .
H38A H 0.4720 0.6936 0.2440 0.050 Uiso 1 1 calc R . .
H38B H 0.4474 0.6289 0.2623 0.050 Uiso 1 1 calc R . .
C39 C 0.35006(17) 0.70672(15) 0.28186(13) 0.0493(8) Uani 1 1 d . . .
H39A H 0.3253 0.6703 0.2635 0.059 Uiso 1 1 calc R . .
H39B H 0.3550 0.7343 0.2481 0.059 Uiso 1 1 calc R . .
C40 C 0.30482(18) 0.73442(15) 0.32355(14) 0.0519(8) Uani 1 1 d . . .
H40A H 0.3322 0.7683 0.3453 0.062 Uiso 1 1 calc R . .
H40B H 0.2574 0.7493 0.2993 0.062 Uiso 1 1 calc R . .
C41 C 0.24417(15) 0.71445(14) 0.40695(15) 0.0465(8) Uani 1 1 d . . .
H41A H 0.1970 0.7295 0.3825 0.056 Uiso 1 1 calc R . .
H41B H 0.2698 0.7477 0.4312 0.056 Uiso 1 1 calc R . .
C42 C 0.22783(14) 0.66645(14) 0.44952(15) 0.0458(8) Uani 1 1 d . . .
H42A H 0.1897 0.6810 0.4724 0.055 Uiso 1 1 calc R . .
H42B H 0.2063 0.6322 0.4245 0.055 Uiso 1 1 calc R . .
C43 C 0.31273(15) 0.69048(13) 0.54315(13) 0.0409(7) Uani 1 1 d . . .
H43A H 0.2772 0.6872 0.5718 0.049 Uiso 1 1 calc R . .
H43B H 0.3067 0.7303 0.5244 0.049 Uiso 1 1 calc R . .
C44 C 0.39070(14) 0.68509(13) 0.57954(11) 0.0346(6) Uani 1 1 d . . .
H44A H 0.3975 0.7124 0.6151 0.042 Uiso 1 1 calc R . .
H44B H 0.3997 0.6442 0.5952 0.042 Uiso 1 1 calc R . .
C45 C 0.51624(13) 0.70232(11) 0.57373(10) 0.0276(5) Uani 1 1 d . . .
H45A H 0.5293 0.6648 0.5961 0.033 Uiso 1 1 calc R . .
H45B H 0.5208 0.7348 0.6043 0.033 Uiso 1 1 calc R . .
C46 C 0.56808(13) 0.71295(11) 0.52983(11) 0.0271(5) Uani 1 1 d . . .
H46A H 0.5519 0.7483 0.5044 0.033 Uiso 1 1 calc R . .
H46B H 0.6190 0.7203 0.5530 0.033 Uiso 1 1 calc R . .
C47 C 0.62160(13) 0.66871(12) 0.45209(11) 0.0324(6) Uani 1 1 d . . .
H47A H 0.6721 0.6718 0.4774 0.039 Uiso 1 1 calc R . .
H47B H 0.6115 0.7054 0.4275 0.039 Uiso 1 1 calc R . .
C48 C 0.61793(13) 0.61627(12) 0.40980(11) 0.0331(6) Uani 1 1 d . . .
H48A H 0.6599 0.6187 0.3872 0.040 Uiso 1 1 calc R . .
H48B H 0.6246 0.5798 0.4350 0.040 Uiso 1 1 calc R . .
C49 C 0.54279(16) 0.55250(12) 0.33637(12) 0.0378(6) Uani 1 1 d . . .
H49A H 0.5908 0.5433 0.3237 0.045 Uiso 1 1 calc R . .
H49B H 0.5040 0.5537 0.2987 0.045 Uiso 1 1 calc R . .
C50 C 0.52432(15) 0.50319(12) 0.37710(12) 0.0367(6) Uani 1 1 d . . .
H50A H 0.5269 0.4647 0.3563 0.044 Uiso 1 1 calc R . .
H50B H 0.5608 0.5027 0.4162 0.044 Uiso 1 1 calc R . .
C51 C 0.42746(16) 0.46363(11) 0.42195(12) 0.0349(6) Uani 1 1 d . . .
H51A H 0.4608 0.4592 0.4624 0.042 Uiso 1 1 calc R . .
H51B H 0.4297 0.4267 0.3984 0.042 Uiso 1 1 calc R . .
C52 C 0.34941(15) 0.47422(11) 0.43103(11) 0.0336(6) Uani 1 1 d . . .
H52A H 0.3171 0.4828 0.3909 0.040 Uiso 1 1 calc R . .
H52B H 0.3301 0.4384 0.4485 0.040 Uiso 1 1 calc R . .
C53 C 0.27443(16) 0.53621(14) 0.47967(15) 0.0469(8) Uani 1 1 d . . .
H53A H 0.2529 0.5017 0.4977 0.056 Uiso 1 1 calc R . .
H53B H 0.2430 0.5450 0.4392 0.056 Uiso 1 1 calc R . .
C54 C 0.27594(9) 0.58931(7) 0.52196(6) 0.0461(8) Uani 1 1 d . . .
H54A H 0.2269 0.5927 0.5346 0.055 Uiso 1 1 calc R . .
H54B H 0.3137 0.5823 0.5595 0.055 Uiso 1 1 calc R . .
O13 O 0.20930(9) 0.42143(7) 0.20627(6) 0.0640(7) Uani 1 1 d R . .
H13 H 0.1703 0.4012 0.2040 0.096 Uiso 1 1 calc R . .
C55 C 0.20690(9) 0.47053(7) 0.24757(6) 0.0590(10) Uani 1 1 d R . .
H55A H 0.2023 0.4554 0.2887 0.071 Uiso 1 1 calc R . .
H55B H 0.1626 0.4951 0.2322 0.071 Uiso 1 1 calc R . .
C56 C 0.27470(9) 0.50723(7) 0.25287(6) 0.0642(10) Uani 1 1 d R . .
H56A H 0.2717 0.5402 0.2811 0.096 Uiso 1 1 calc R . .
H56B H 0.2788 0.5228 0.2123 0.096 Uiso 1 1 calc R . .
H56C H 0.3185 0.4831 0.2688 0.096 Uiso 1 1 calc R . .


_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
I3A C7A 2.150(2) . ?
F13A C7A 1.353(2) . ?
F14A C7A 1.348(2) . ?
F15A C8A 1.350(2) . ?
F16A C8A 1.348(2) . ?
F17A C9A 1.351(2) . ?
F18A C9A 1.345(2) . ?
C7A C8A 1.545(3) . ?
C8A C9A 1.562(3) . ?
C9A C10 1.578(3) . ?
I3B C7B 2.14(2) . ?
F13B C7B 1.348(4) . ?
F14B C7B 1.348(4) . ?
F15B C8B 1.349(4) . ?
F16B C8B 1.349(4) . ?
F17B C9B 1.348(4) . ?
F18B C9B 1.350(4) . ?
C7B C8B 1.553(5) . ?
C8B C9B 1.554(5) . ?
C9B C10 1.29(2) . ?
I4 C12 2.159(2) . ?
F19 C10 1.340(2) . ?
F20 C10 1.343(3) . ?
F21 C11 1.346(3) . ?
F22 C11 1.348(2) . ?
F23 C12 1.340(3) . ?
F24 C12 1.354(3) . ?
C10 C11 1.554(3) . ?
C11 C12 1.542(3) . ?
I1 C1 2.160(2) . ?
I2 C6 2.156(2) . ?
F1 C1 1.349(2) . ?
F2 C1 1.351(2) . ?
F3 C2 1.347(2) . ?
F4 C2 1.352(2) . ?
F5 C3 1.342(2) . ?
F6 C3 1.350(2) . ?
F7 C4 1.347(2) . ?
F8 C4 1.351(2) . ?
F9 C5 1.346(2) . ?
F10 C5 1.351(2) . ?
F11 C6 1.348(3) . ?
F12 C6 1.348(2) . ?
C1 C2 1.542(3) . ?
C2 C3 1.548(3) . ?
C3 C4 1.554(3) . ?
C4 C5 1.544(3) . ?
C5 C6 1.542(3) . ?
I5 C13 2.156(2) . ?
I6 C18 2.155(2) . ?
F25 C13 1.350(3) . ?
F26 C13 1.348(3) . ?
F27 C14 1.345(3) . ?
F28 C14 1.347(3) . ?
F29 C15 1.340(3) . ?
F30 C15 1.346(2) . ?
F31 C16 1.339(3) . ?
F32 C16 1.343(3) . ?
F33 C17 1.346(3) . ?
F34 C17 1.346(3) . ?
F35 C18 1.358(3) . ?
F36 C18 1.337(3) . ?
C13 C14 1.542(3) . ?
C14 C15 1.548(3) . ?
C15 C16 1.559(3) . ?
C16 C17 1.553(3) . ?
C17 C18 1.541(3) . ?
N1 H1N1 0.9855(17) . ?
N1 H2N1 0.9801(19) . ?
N1 H3N1 0.9794(18) . ?
N1 H4N1 0.9810(19) . ?
N1 H5N1 0.9798(18) . ?
N1 H6N1 0.9782(18) . ?
N1 H7N1 0.9772(17) . ?
N1 H8N1 0.9817(18) . ?
O1 C21 1.421(3) . ?
O1 C20 1.425(3) . ?
O2 C23 1.420(3) . ?
O2 C22 1.436(3) . ?
O3 C27 1.414(3) . ?
O3 C26 1.418(3) . ?
O4 C28 1.423(3) . ?
O4 C29 1.424(3) . ?
O5 C33 1.429(3) . ?
O5 C32 1.436(3) . ?
O6 C35 1.420(3) . ?
O6 C34 1.422(3) . ?
N2 C24 1.471(3) . ?
N2 C36 1.475(3) . ?
N2 C25 1.478(3) . ?
N3 C19 1.474(3) . ?
N3 C31 1.475(3) . ?
N3 C30 1.477(3) . ?
C19 C20 1.507(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.492(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.500(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.502(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.507(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.497(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N4 H1N4 0.9497(18) . ?
N4 H2N4 0.9802(18) . ?
N4 H3N4 0.9801(17) . ?
N4 H4N4 0.9796(18) . ?
N4 H5N4 0.9798(18) . ?
N4 H6N4 0.9772(18) . ?
N4 H7N4 0.9793(17) . ?
N4 H8N4 0.9805(17) . ?
O7 C38 1.417(3) . ?
O7 C39 1.422(3) . ?
O8 C41 1.421(3) . ?
O8 C40 1.421(4) . ?
O9 C44 1.423(3) . ?
O9 C45 1.427(3) . ?
O10 C47 1.423(3) . ?
O10 C46 1.430(3) . ?
O11 C51 1.421(3) . ?
O11 C50 1.424(3) . ?
O12 C53 1.422(3) . ?
O12 C52 1.432(3) . ?
N5 C48 1.467(3) . ?
N5 C49 1.467(3) . ?
N5 C37 1.479(3) . ?
N6 C43 1.472(3) . ?
N6 C42 1.474(4) . ?
N6 C54 1.481(3) . ?
C37 C38 1.503(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.485(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.502(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.507(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.495(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.504(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.510(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.495(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.519(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O13 C55 1.4435 . ?
O13 H13 0.8400 . ?
C55 C56 1.4780 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
F14A C7A F13A 107.9(2) . . ?
F14A C7A C8A 108.62(17) . . ?
F13A C7A C8A 107.89(18) . . ?
F14A C7A I3A 110.06(15) . . ?
F13A C7A I3A 109.26(15) . . ?
C8A C7A I3A 112.95(15) . . ?
F16A C8A F15A 107.59(19) . . ?
F16A C8A C7A 106.99(17) . . ?
F15A C8A C7A 109.6(2) . . ?
F16A C8A C9A 107.99(17) . . ?
F15A C8A C9A 107.9(2) . . ?
C7A C8A C9A 116.39(18) . . ?
F18A C9A F17A 108.2(2) . . ?
F18A C9A C8A 108.08(18) . . ?
F17A C9A C8A 109.22(17) . . ?
F18A C9A C10 106.90(18) . . ?
F17A C9A C10 108.33(18) . . ?
C8A C9A C10 115.88(18) . . ?
F13B C7B F14B 106(2) . . ?
F13B C7B C8B 105(2) . . ?
F14B C7B C8B 111.7(16) . . ?
F13B C7B I3B 112.2(17) . . ?
F14B C7B I3B 107.4(13) . . ?
C8B C7B I3B 114.4(14) . . ?
F15B C8B F16B 103(2) . . ?
F15B C8B C7B 104(2) . . ?
F16B C8B C7B 110.1(16) . . ?
F15B C8B C9B 108(2) . . ?
F16B C8B C9B 110.0(16) . . ?
C7B C8B C9B 120.5(18) . . ?
C10 C9B F17B 105.9(17) . . ?
C10 C9B F18B 112.8(17) . . ?
F17B C9B F18B 108(2) . . ?
C10 C9B C8B 118.2(16) . . ?
F17B C9B C8B 106.5(16) . . ?
F18B C9B C8B 104.6(19) . . ?
C9B C10 F19 93.4(9) . . ?
C9B C10 F20 118.2(8) . . ?
F19 C10 F20 108.30(17) . . ?
C9B C10 C11 117.3(8) . . ?
F19 C10 C11 108.03(18) . . ?
F20 C10 C11 109.62(16) . . ?
C9B C10 C9A 17.0(8) . . ?
F19 C10 C9A 110.03(17) . . ?
F20 C10 C9A 107.71(17) . . ?
C11 C10 C9A 113.05(17) . . ?
F21 C11 F22 108.28(17) . . ?
F21 C11 C12 108.79(17) . . ?
F22 C11 C12 107.64(16) . . ?
F21 C11 C10 107.46(16) . . ?
F22 C11 C10 108.78(17) . . ?
C12 C11 C10 115.68(17) . . ?
F23 C12 F24 107.51(18) . . ?
F23 C12 C11 108.88(18) . . ?
F24 C12 C11 108.07(17) . . ?
F23 C12 I4 109.51(13) . . ?
F24 C12 I4 111.01(14) . . ?
C11 C12 I4 111.73(14) . . ?
F1 C1 F2 107.22(17) . . ?
F1 C1 C2 109.37(16) . . ?
F2 C1 C2 108.40(17) . . ?
F1 C1 I1 110.02(14) . . ?
F2 C1 I1 111.15(13) . . ?
C2 C1 I1 110.60(14) . . ?
F3 C2 F4 108.37(17) . . ?
F3 C2 C1 108.11(16) . . ?
F4 C2 C1 107.91(17) . . ?
F3 C2 C3 107.65(17) . . ?
F4 C2 C3 108.64(16) . . ?
C1 C2 C3 115.95(17) . . ?
F5 C3 F6 108.41(17) . . ?
F5 C3 C2 109.39(17) . . ?
F6 C3 C2 107.70(16) . . ?
F5 C3 C4 107.64(16) . . ?
F6 C3 C4 108.74(17) . . ?
C2 C3 C4 114.80(17) . . ?
F7 C4 F8 108.42(16) . . ?
F7 C4 C5 108.88(16) . . ?
F8 C4 C5 107.70(16) . . ?
F7 C4 C3 107.87(16) . . ?
F8 C4 C3 108.05(16) . . ?
C5 C4 C3 115.72(17) . . ?
F9 C5 F10 108.22(17) . . ?
F9 C5 C6 108.14(17) . . ?
F10 C5 C6 107.11(17) . . ?
F9 C5 C4 107.82(16) . . ?
F10 C5 C4 108.70(16) . . ?
C6 C5 C4 116.59(17) . . ?
F11 C6 F12 107.00(18) . . ?
F11 C6 C5 108.68(17) . . ?
F12 C6 C5 109.11(17) . . ?
F11 C6 I2 110.82(14) . . ?
F12 C6 I2 110.06(14) . . ?
C5 C6 I2 111.07(14) . . ?
F26 C13 F25 107.31(18) . . ?
F26 C13 C14 108.28(18) . . ?
F25 C13 C14 108.66(19) . . ?
F26 C13 I5 109.23(15) . . ?
F25 C13 I5 110.14(14) . . ?
C14 C13 I5 113.04(15) . . ?
F27 C14 F28 109.00(18) . . ?
F27 C14 C13 107.71(19) . . ?
F28 C14 C13 107.85(18) . . ?
F27 C14 C15 108.04(17) . . ?
F28 C14 C15 107.43(18) . . ?
C13 C14 C15 116.62(18) . . ?
F29 C15 F30 108.07(17) . . ?
F29 C15 C14 109.37(17) . . ?
F30 C15 C14 108.21(18) . . ?
F29 C15 C16 107.85(18) . . ?
F30 C15 C16 109.29(17) . . ?
C14 C15 C16 113.89(18) . . ?
F31 C16 F32 107.76(19) . . ?
F31 C16 C17 109.32(18) . . ?
F32 C16 C17 107.91(18) . . ?
F31 C16 C15 108.37(18) . . ?
F32 C16 C15 109.19(18) . . ?
C17 C16 C15 114.12(18) . . ?
F33 C17 F34 108.86(18) . . ?
F33 C17 C18 108.22(17) . . ?
F34 C17 C18 108.22(18) . . ?
F33 C17 C16 108.19(17) . . ?
F34 C17 C16 107.71(17) . . ?
C18 C17 C16 115.50(18) . . ?
F36 C18 F35 107.26(19) . . ?
F36 C18 C17 109.13(19) . . ?
F35 C18 C17 108.09(18) . . ?
F36 C18 I6 109.26(14) . . ?
F35 C18 I6 109.77(14) . . ?
C17 C18 I6 113.16(14) . . ?
H1N1 N1 H2N1 58.46(10) . . ?
H1N1 N1 H3N1 113.36(18) . . ?
H2N1 N1 H3N1 93.64(15) . . ?
H1N1 N1 H4N1 93.56(15) . . ?
H2N1 N1 H4N1 131.2(2) . . ?
H3N1 N1 H4N1 59.33(11) . . ?
H1N1 N1 H5N1 95.53(15) . . ?
H2N1 N1 H5N1 114.80(18) . . ?
H3N1 N1 H5N1 147.5(2) . . ?
H4N1 N1 H5N1 106.34(17) . . ?
H1N1 N1 H6N1 134.8(2) . . ?
H2N1 N1 H6N1 95.86(16) . . ?
H3N1 N1 H6N1 104.06(16) . . ?
H4N1 N1 H6N1 128.05(19) . . ?
H5N1 N1 H6N1 59.76(11) . . ?
H1N1 N1 H7N1 117.57(19) . . ?
H2N1 N1 H7N1 60.06(11) . . ?
H3N1 N1 H7N1 60.96(10) . . ?
H4N1 N1 H7N1 119.61(18) . . ?
H5N1 N1 H7N1 119.07(19) . . ?
H6N1 N1 H7N1 60.76(11) . . ?
H1N1 N1 H8N1 57.34(10) . . ?
H2N1 N1 H8N1 115.79(17) . . ?
H3N1 N1 H8N1 112.13(18) . . ?
H4N1 N1 H8N1 55.29(10) . . ?
H5N1 N1 H8N1 70.56(12) . . ?
H6N1 N1 H8N1 128.96(19) . . ?
H7N1 N1 H8N1 170.2(2) . . ?
C21 O1 C20 111.52(19) . . ?
C23 O2 C22 111.0(2) . . ?
C27 O3 C26 113.30(18) . . ?
C28 O4 C29 111.6(2) . . ?
C33 O5 C32 110.54(18) . . ?
C35 O6 C34 112.23(18) . . ?
C24 N2 C36 110.5(2) . . ?
C24 N2 C25 109.7(2) . . ?
C36 N2 C25 109.40(19) . . ?
C19 N3 C31 109.81(19) . . ?
C19 N3 C30 110.1(2) . . ?
C31 N3 C30 109.6(2) . . ?
N3 C19 C20 113.1(2) . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O1 C20 C19 108.46(19) . . ?
O1 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O1 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O1 C21 C22 109.4(2) . . ?
O1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O2 C22 C21 110.3(2) . . ?
O2 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O2 C23 C24 109.9(2) . . ?
O2 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O2 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N2 C24 C23 114.0(2) . . ?
N2 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N2 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N2 C25 C26 114.3(2) . . ?
N2 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O3 C26 C25 108.6(2) . . ?
O3 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O3 C27 C28 108.5(2) . . ?
O3 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O3 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O4 C28 C27 108.9(2) . . ?
O4 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O4 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O4 C29 C30 109.6(2) . . ?
O4 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O4 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 C29 114.1(2) . . ?
N3 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
N3 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N3 C31 C32 115.00(19) . . ?
N3 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
O5 C32 C31 109.8(2) . . ?
O5 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O5 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O5 C33 C34 109.93(19) . . ?
O5 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O5 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O6 C34 C33 109.14(19) . . ?
O6 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O6 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O6 C35 C36 109.1(2) . . ?
O6 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O6 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N2 C36 C35 114.90(19) . . ?
N2 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
N2 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
H1N4 N4 H2N4 58.78(11) . . ?
H1N4 N4 H3N4 115.60(19) . . ?
H2N4 N4 H3N4 95.99(16) . . ?
H1N4 N4 H4N4 96.73(15) . . ?
H2N4 N4 H4N4 135.1(2) . . ?
H3N4 N4 H4N4 58.80(10) . . ?
H1N4 N4 H5N4 99.43(15) . . ?
H2N4 N4 H5N4 120.26(18) . . ?
H3N4 N4 H5N4 139.5(2) . . ?
H4N4 N4 H5N4 99.27(16) . . ?
H1N4 N4 H6N4 139.4(2) . . ?
H2N4 N4 H6N4 100.44(16) . . ?
H3N4 N4 H6N4 99.95(15) . . ?
H4N4 N4 H6N4 119.06(18) . . ?
H5N4 N4 H6N4 58.83(11) . . ?
H1N4 N4 H7N4 61.42(10) . . ?
H2N4 N4 H7N4 119.31(18) . . ?
H3N4 N4 H7N4 118.39(18) . . ?
H4N4 N4 H7N4 60.71(10) . . ?
H5N4 N4 H7N4 60.89(10) . . ?
H6N4 N4 H7N4 118.52(19) . . ?
H1N4 N4 H8N4 119.14(19) . . ?
H2N4 N4 H8N4 61.34(11) . . ?
H3N4 N4 H8N4 60.98(10) . . ?
H4N4 N4 H8N4 118.59(17) . . ?
H5N4 N4 H8N4 119.24(18) . . ?
H6N4 N4 H8N4 61.46(10) . . ?
H7N4 N4 H8N4 179.2(2) . . ?
C38 O7 C39 112.0(2) . . ?
C41 O8 C40 112.5(2) . . ?
C44 O9 C45 111.33(18) . . ?
C47 O10 C46 111.04(17) . . ?
C51 O11 C50 111.9(2) . . ?
C53 O12 C52 111.1(2) . . ?
C48 N5 C49 110.0(2) . . ?
C48 N5 C37 110.4(2) . . ?
C49 N5 C37 110.07(19) . . ?
C43 N6 C42 109.8(2) . . ?
C43 N6 C54 109.16(19) . . ?
C42 N6 C54 110.06(19) . . ?
N5 C37 C38 114.7(2) . . ?
N5 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N5 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
O7 C38 C37 109.2(2) . . ?
O7 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
O7 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O7 C39 C40 108.9(2) . . ?
O7 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
O7 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O8 C40 C39 109.2(3) . . ?
O8 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O8 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O8 C41 C42 109.7(2) . . ?
O8 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O8 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N6 C42 C41 114.6(2) . . ?
N6 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
N6 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
N6 C43 C44 114.7(2) . . ?
N6 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
N6 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
O9 C44 C43 108.5(2) . . ?
O9 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O9 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O9 C45 C46 109.20(18) . . ?
O9 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O9 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
O10 C46 C45 109.35(19) . . ?
O10 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O10 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
O10 C47 C48 109.86(19) . . ?
O10 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O10 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N5 C48 C47 114.5(2) . . ?
N5 C48 H48A 108.6 . . ?
C47 C48 H48A 108.6 . . ?
N5 C48 H48B 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
N5 C49 C50 114.72(19) . . ?
N5 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
N5 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
O11 C50 C49 109.3(2) . . ?
O11 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
O11 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
O11 C51 C52 109.5(2) . . ?
O11 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O11 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O12 C52 C51 109.4(2) . . ?
O12 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O12 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
O12 C53 C54 109.1(2) . . ?
O12 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
O12 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
N6 C54 C53 114.32(17) . . ?
N6 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
N6 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C55 O13 H13 109.5 . . ?
O13 C55 C56 111.1 . . ?
O13 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
O13 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
F14A C7A C8A F16A -170.95(18) . . . . ?
F13A C7A C8A F16A -54.2(2) . . . . ?
I3A C7A C8A F16A 66.65(18) . . . . ?
F14A C7A C8A F15A 72.7(2) . . . . ?
F13A C7A C8A F15A -170.6(2) . . . . ?
I3A C7A C8A F15A -49.7(2) . . . . ?
F14A C7A C8A C9A -50.1(2) . . . . ?
F13A C7A C8A C9A 66.6(2) . . . . ?
I3A C7A C8A C9A -172.54(15) . . . . ?
F16A C8A C9A F18A -24.6(3) . . . . ?
F15A C8A C9A F18A 91.5(2) . . . . ?
C7A C8A C9A F18A -144.85(19) . . . . ?
F16A C8A C9A F17A 92.9(2) . . . . ?
F15A C8A C9A F17A -151.0(2) . . . . ?
C7A C8A C9A F17A -27.4(3) . . . . ?
F16A C8A C9A C10 -144.4(2) . . . . ?
F15A C8A C9A C10 -28.4(3) . . . . ?
C7A C8A C9A C10 95.3(2) . . . . ?
F13B C7B C8B F15B -174(3) . . . . ?
F14B C7B C8B F15B -60(3) . . . . ?
I3B C7B C8B F15B 63(2) . . . . ?
F13B C7B C8B F16B 76(2) . . . . ?
F14B C7B C8B F16B -169(2) . . . . ?
I3B C7B C8B F16B -47(2) . . . . ?
F13B C7B C8B C9B -54(3) . . . . ?
F14B C7B C8B C9B 61(3) . . . . ?
I3B C7B C8B C9B -176.9(14) . . . . ?
F15B C8B C9B C10 -41(3) . . . . ?
F16B C8B C9B C10 70(2) . . . . ?
C7B C8B C9B C10 -160.1(16) . . . . ?
F15B C8B C9B F17B 77(3) . . . . ?
F16B C8B C9B F17B -171.0(19) . . . . ?
C7B C8B C9B F17B -41(3) . . . . ?
F15B C8B C9B F18B -168(2) . . . . ?
F16B C8B C9B F18B -56(2) . . . . ?
C7B C8B C9B F18B 73(2) . . . . ?
F17B C9B C10 F19 -162.5(14) . . . . ?
F18B C9B C10 F19 79.0(16) . . . . ?
C8B C9B C10 F19 -43.4(15) . . . . ?
F17B C9B C10 F20 -49.7(18) . . . . ?
F18B C9B C10 F20 -168.1(13) . . . . ?
C8B C9B C10 F20 69.5(17) . . . . ?
F17B C9B C10 C11 85.2(15) . . . . ?
F18B C9B C10 C11 -33.3(19) . . . . ?
C8B C9B C10 C11 -155.7(12) . . . . ?
F17B C9B C10 C9A 6(2) . . . . ?
F18B C9B C10 C9A -113(4) . . . . ?
C8B C9B C10 C9A 125(4) . . . . ?
F18A C9A C10 C9B -177(3) . . . . ?
F17A C9A C10 C9B 67(3) . . . . ?
C8A C9A C10 C9B -56(3) . . . . ?
F18A C9A C10 F19 -164.03(18) . . . . ?
F17A C9A C10 F19 79.6(2) . . . . ?
C8A C9A C10 F19 -43.5(3) . . . . ?
F18A C9A C10 F20 -46.2(2) . . . . ?
F17A C9A C10 F20 -162.55(17) . . . . ?
C8A C9A C10 F20 74.4(2) . . . . ?
F18A C9A C10 C11 75.1(2) . . . . ?
F17A C9A C10 C11 -41.3(3) . . . . ?
C8A C9A C10 C11 -164.38(18) . . . . ?
C9B C10 C11 F21 59.3(10) . . . . ?
F19 C10 C11 F21 -44.5(2) . . . . ?
F20 C10 C11 F21 -162.28(17) . . . . ?
C9A C10 C11 F21 77.5(2) . . . . ?
C9B C10 C11 F22 -57.7(10) . . . . ?
F19 C10 C11 F22 -161.49(17) . . . . ?
F20 C10 C11 F22 80.7(2) . . . . ?
C9A C10 C11 F22 -39.5(2) . . . . ?
C9B C10 C11 C12 -179.0(10) . . . . ?
F19 C10 C11 C12 77.3(2) . . . . ?
F20 C10 C11 C12 -40.5(3) . . . . ?
C9A C10 C11 C12 -160.73(19) . . . . ?
F21 C11 C12 F23 -172.06(16) . . . . ?
F22 C11 C12 F23 -54.9(2) . . . . ?
C10 C11 C12 F23 66.9(2) . . . . ?
F21 C11 C12 F24 71.4(2) . . . . ?
F22 C11 C12 F24 -171.43(17) . . . . ?
C10 C11 C12 F24 -49.6(3) . . . . ?
F21 C11 C12 I4 -51.0(2) . . . . ?
F22 C11 C12 I4 66.15(19) . . . . ?
C10 C11 C12 I4 -171.99(15) . . . . ?
F1 C1 C2 F3 178.80(17) . . . . ?
F2 C1 C2 F3 -64.6(2) . . . . ?
I1 C1 C2 F3 57.48(19) . . . . ?
F1 C1 C2 F4 61.8(2) . . . . ?
F2 C1 C2 F4 178.38(16) . . . . ?
I1 C1 C2 F4 -59.54(18) . . . . ?
F1 C1 C2 C3 -60.3(2) . . . . ?
F2 C1 C2 C3 56.3(2) . . . . ?
I1 C1 C2 C3 178.40(13) . . . . ?
F3 C2 C3 F5 166.78(16) . . . . ?
F4 C2 C3 F5 -76.1(2) . . . . ?
C1 C2 C3 F5 45.6(2) . . . . ?
F3 C2 C3 F6 49.1(2) . . . . ?
F4 C2 C3 F6 166.30(15) . . . . ?
C1 C2 C3 F6 -72.0(2) . . . . ?
F3 C2 C3 C4 -72.1(2) . . . . ?
F4 C2 C3 C4 45.0(2) . . . . ?
C1 C2 C3 C4 166.71(17) . . . . ?
F5 C3 C4 F7 172.76(16) . . . . ?
F6 C3 C4 F7 -70.0(2) . . . . ?
C2 C3 C4 F7 50.7(2) . . . . ?
F5 C3 C4 F8 55.7(2) . . . . ?
F6 C3 C4 F8 172.99(16) . . . . ?
C2 C3 C4 F8 -66.3(2) . . . . ?
F5 C3 C4 C5 -65.1(2) . . . . ?
F6 C3 C4 C5 52.2(2) . . . . ?
C2 C3 C4 C5 172.89(16) . . . . ?
F7 C4 C5 F9 -178.77(15) . . . . ?
F8 C4 C5 F9 -61.4(2) . . . . ?
C3 C4 C5 F9 59.6(2) . . . . ?
F7 C4 C5 F10 64.1(2) . . . . ?
F8 C4 C5 F10 -178.50(15) . . . . ?
C3 C4 C5 F10 -57.5(2) . . . . ?
F7 C4 C5 C6 -57.0(2) . . . . ?
F8 C4 C5 C6 60.4(2) . . . . ?
C3 C4 C5 C6 -178.63(16) . . . . ?
F9 C5 C6 F11 -178.26(17) . . . . ?
F10 C5 C6 F11 -61.8(2) . . . . ?
C4 C5 C6 F11 60.1(2) . . . . ?
F9 C5 C6 F12 65.4(2) . . . . ?
F10 C5 C6 F12 -178.16(17) . . . . ?
C4 C5 C6 F12 -56.2(2) . . . . ?
F9 C5 C6 I2 -56.10(19) . . . . ?
F10 C5 C6 I2 60.34(18) . . . . ?
C4 C5 C6 I2 -177.71(13) . . . . ?
F26 C13 C14 F27 70.2(2) . . . . ?
F25 C13 C14 F27 -173.54(17) . . . . ?
I5 C13 C14 F27 -51.0(2) . . . . ?
F26 C13 C14 F28 -172.28(17) . . . . ?
F25 C13 C14 F28 -56.0(2) . . . . ?
I5 C13 C14 F28 66.6(2) . . . . ?
F26 C13 C14 C15 -51.4(3) . . . . ?
F25 C13 C14 C15 64.9(2) . . . . ?
I5 C13 C14 C15 -172.54(16) . . . . ?
F27 C14 C15 F29 -171.42(18) . . . . ?
F28 C14 C15 F29 71.1(2) . . . . ?
C13 C14 C15 F29 -50.0(3) . . . . ?
F27 C14 C15 F30 -53.9(2) . . . . ?
F28 C14 C15 F30 -171.37(17) . . . . ?
C13 C14 C15 F30 67.5(3) . . . . ?
F27 C14 C15 C16 67.8(2) . . . . ?
F28 C14 C15 C16 -49.6(2) . . . . ?
C13 C14 C15 C16 -170.8(2) . . . . ?
F29 C15 C16 F31 -40.2(2) . . . . ?
F30 C15 C16 F31 -157.47(17) . . . . ?
C14 C15 C16 F31 81.4(2) . . . . ?
F29 C15 C16 F32 -157.32(17) . . . . ?
F30 C15 C16 F32 85.4(2) . . . . ?
C14 C15 C16 F32 -35.7(3) . . . . ?
F29 C15 C16 C17 81.8(2) . . . . ?
F30 C15 C16 C17 -35.4(3) . . . . ?
C14 C15 C16 C17 -156.56(19) . . . . ?
F31 C16 C17 F33 76.4(2) . . . . ?
F32 C16 C17 F33 -166.71(18) . . . . ?
C15 C16 C17 F33 -45.2(3) . . . . ?
F31 C16 C17 F34 -166.13(18) . . . . ?
F32 C16 C17 F34 -49.2(2) . . . . ?
C15 C16 C17 F34 72.3(2) . . . . ?
F31 C16 C17 C18 -45.1(3) . . . . ?
F32 C16 C17 C18 71.9(2) . . . . ?
C15 C16 C17 C18 -166.60(19) . . . . ?
F33 C17 C18 F36 -55.0(2) . . . . ?
F34 C17 C18 F36 -172.84(17) . . . . ?
C16 C17 C18 F36 66.4(2) . . . . ?
F33 C17 C18 F35 -171.36(17) . . . . ?
F34 C17 C18 F35 70.8(2) . . . . ?
C16 C17 C18 F35 -50.0(3) . . . . ?
F33 C17 C18 I6 66.9(2) . . . . ?
F34 C17 C18 I6 -51.0(2) . . . . ?
C16 C17 C18 I6 -171.74(15) . . . . ?
C31 N3 C19 C20 -78.8(3) . . . . ?
C30 N3 C19 C20 160.4(2) . . . . ?
C21 O1 C20 C19 -174.7(2) . . . . ?
N3 C19 C20 O1 -65.9(3) . . . . ?
C20 O1 C21 C22 -177.8(2) . . . . ?
C23 O2 C22 C21 176.5(2) . . . . ?
O1 C21 C22 O2 68.4(3) . . . . ?
C22 O2 C23 C24 -179.0(2) . . . . ?
C36 N2 C24 C23 163.5(2) . . . . ?
C25 N2 C24 C23 -75.7(3) . . . . ?
O2 C23 C24 N2 -66.3(3) . . . . ?
C24 N2 C25 C26 159.7(2) . . . . ?
C36 N2 C25 C26 -78.9(3) . . . . ?
C27 O3 C26 C25 -169.2(2) . . . . ?
N2 C25 C26 O3 -69.8(3) . . . . ?
C26 O3 C27 C28 -174.7(2) . . . . ?
C29 O4 C28 C27 175.91(19) . . . . ?
O3 C27 C28 O4 71.4(3) . . . . ?
C28 O4 C29 C30 174.1(2) . . . . ?
C19 N3 C30 C29 -72.9(2) . . . . ?
C31 N3 C30 C29 166.21(19) . . . . ?
O4 C29 C30 N3 -72.1(3) . . . . ?
C19 N3 C31 C32 161.4(2) . . . . ?
C30 N3 C31 C32 -77.5(3) . . . . ?
C33 O5 C32 C31 -176.40(19) . . . . ?
N3 C31 C32 O5 -73.4(3) . . . . ?
C32 O5 C33 C34 -170.90(19) . . . . ?
C35 O6 C34 C33 175.02(19) . . . . ?
O5 C33 C34 O6 68.2(2) . . . . ?
C34 O6 C35 C36 -177.56(19) . . . . ?
C24 N2 C36 C35 -72.7(3) . . . . ?
C25 N2 C36 C35 166.4(2) . . . . ?
O6 C35 C36 N2 -65.1(3) . . . . ?
C48 N5 C37 C38 -164.4(2) . . . . ?
C49 N5 C37 C38 73.9(3) . . . . ?
C39 O7 C38 C37 176.0(2) . . . . ?
N5 C37 C38 O7 68.8(3) . . . . ?
C38 O7 C39 C40 -178.9(3) . . . . ?
C41 O8 C40 C39 -177.5(2) . . . . ?
O7 C39 C40 O8 -67.1(3) . . . . ?
C40 O8 C41 C42 177.3(2) . . . . ?
C43 N6 C42 C41 74.9(3) . . . . ?
C54 N6 C42 C41 -164.9(2) . . . . ?
O8 C41 C42 N6 67.1(3) . . . . ?
C42 N6 C43 C44 -161.3(2) . . . . ?
C54 N6 C43 C44 78.0(3) . . . . ?
C45 O9 C44 C43 172.8(2) . . . . ?
N6 C43 C44 O9 67.8(3) . . . . ?
C44 O9 C45 C46 175.7(2) . . . . ?
C47 O10 C46 C45 -175.07(19) . . . . ?
O9 C45 C46 O10 -66.9(2) . . . . ?
C46 O10 C47 C48 -177.3(2) . . . . ?
C49 N5 C48 C47 -166.6(2) . . . . ?
C37 N5 C48 C47 71.7(3) . . . . ?
O10 C47 C48 N5 66.2(3) . . . . ?
C48 N5 C49 C50 74.5(3) . . . . ?
C37 N5 C49 C50 -163.6(2) . . . . ?
C51 O11 C50 C49 173.5(2) . . . . ?
N5 C49 C50 O11 65.5(3) . . . . ?
C50 O11 C51 C52 -177.4(2) . . . . ?
C53 O12 C52 C51 177.5(2) . . . . ?
O11 C51 C52 O12 -67.1(3) . . . . ?
C52 O12 C53 C54 -178.4(2) . . . . ?
C43 N6 C54 C53 -164.9(2) . . . . ?
C42 N6 C54 C53 74.6(2) . . . . ?
O12 C53 C54 N6 71.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.788
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_vkb16
_database_code_depnum_ccdc_archive 'CCDC 1505929'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H40 N3 O6 1+),3(C8 F16 I2), 2(Cl 1-), H2 O'
_chemical_formula_sum            'C60 H82 Cl2 F48 I6 N6 O13'
_chemical_formula_weight         2839.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.949(2)
_cell_length_b                   11.949(2)
_cell_length_c                   20.359(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2517.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.46
_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1362
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_T_max  0.6783

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            44589
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         29.99
_reflns_number_total             4898
_reflns_number_gt                3737
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 


SHELXL suggested to split the atom F8 (but all F atoms are very 
anisotropic). Moreover, there are is residue of 3.1 eA°⁻³ around the 
iodine atom, and other minor peaks around the perfluorated chain.
At last the second term of the suggested weighting scheme is quit high. 
All these facts suggest that the diiodoperfluorooctane is probably 
disordered. Notwithstanding, we did not try to split the perfluorurated
chain, considering that the separation between couples of equivalent atoms
in the two split models would probably be lower than the data resolution. 
H atoms ammonium were not clearly found on the difference map. 
We calculate them such has the N-H point directly to the nearest N and O
of the K222 cage.
The disorderd water molecule placed between two chloride anions, just
around the origin, was refined as isotropic, but, clearly, it rotated 
freely around the threefold axis and our choose was made only because 
the correlations between the ADPs were to high.
The structure presents a void of 179 A°³, in the middle of the 
fluorurated layer. The residues on the difference map no not justify
the presence of extra solvent, but only the disorder of the chains.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+9.7449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4898
_refine_ls_number_parameters     212
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.77747(3) 0.93952(3) 0.753211(16) 0.03960(11) Uani 1 1 d . . .
Cl1 Cl 1.0000 1.0000 0.85133(11) 0.0580(6) Uani 1 3 d S . .
C1 C 0.6110(6) 0.8920(5) 0.6952(3) 0.0496(13) Uani 1 1 d . . .
C2 C 0.6437(5) 0.9669(5) 0.6311(3) 0.0460(12) Uani 1 1 d . . .
C3 C 0.5262(5) 0.9491(5) 0.5902(3) 0.0458(12) Uani 1 1 d . . .
C4 C 0.5557(5) 0.9997(6) 0.5191(3) 0.0463(12) Uani 1 1 d . . .
F1 F 0.5285(4) 0.9170(4) 0.7300(2) 0.0630(10) Uani 1 1 d . . .
F2 F 0.5458(4) 0.7656(3) 0.6838(2) 0.0744(12) Uani 1 1 d . . .
F3 F 0.7150(5) 0.9330(6) 0.5946(2) 0.0847(13) Uani 1 1 d . . .
F4 F 0.7154(4) 1.0939(4) 0.6450(2) 0.0693(11) Uani 1 1 d . . .
F5 F 0.4733(4) 1.0100(5) 0.62178(19) 0.0727(11) Uani 1 1 d . . .
F6 F 0.4375(4) 0.8250(4) 0.5870(2) 0.0729(12) Uani 1 1 d . . .
F7 F 0.5898(5) 0.9225(6) 0.4870(2) 0.0926(14) Uani 1 1 d . . .
F8 F 0.6570(5) 1.1187(5) 0.5197(2) 0.1018(19) Uani 1 1 d . . .
N1 N 0.3333 0.6667 0.0499(3) 0.0217(10) Uani 1 3 d S . .
H1A H 0.3333 0.6667 0.0985 0.032 Uiso 1 3 d S . .
H2A H 0.4134 0.7261 0.0266 0.032 Uiso 1 1 d . . .
O1 O 0.5493(3) 0.8866(3) 0.11772(16) 0.0311(6) Uani 1 1 d . A 2
O2 O 0.5667(3) 0.8399(3) -0.01768(15) 0.0291(6) Uani 1 1 d . A 2
N2 N 0.3333 0.6667 0.1927(3) 0.0316(13) Uani 1 3 d S . 2
N3 N 0.3333 0.6667 -0.0964(3) 0.0279(12) Uani 1 3 d S . 2
C7 C 0.6688(4) 0.9263(4) 0.0856(3) 0.0360(10) Uani 1 1 d . A 2
H7A H 0.6909 0.8569 0.0884 0.043 Uiso 1 1 calc R A 2
H7B H 0.7383 1.0043 0.1073 0.043 Uiso 1 1 calc R A 2
C8 C 0.6583(4) 0.9553(4) 0.0148(2) 0.0355(10) Uani 1 1 d . A 2
H8A H 0.6306 1.0207 0.0120 0.043 Uiso 1 1 calc R A 2
H8B H 0.7436 0.9910 -0.0068 0.043 Uiso 1 1 calc R A 2
C5 C 0.4256(5) 0.7992(5) 0.2171(2) 0.0420(11) Uani 1 1 d . A 2
H5A H 0.4359 0.7951 0.2651 0.050 Uiso 1 1 calc R A 2
H5B H 0.3878 0.8552 0.2092 0.050 Uiso 1 1 calc R A 2
C6 C 0.5564(5) 0.8604(5) 0.1858(3) 0.0435(12) Uani 1 1 d . A 2
H6A H 0.6152 0.9420 0.2089 0.052 Uiso 1 1 calc R A 2
H6B H 0.5923 0.8019 0.1901 0.052 Uiso 1 1 calc R A 2
C10 C 0.4680(4) 0.7370(4) -0.1203(2) 0.0335(9) Uani 1 1 d . A 2
H10A H 0.4673 0.7541 -0.1678 0.040 Uiso 1 1 calc R A 2
H10B H 0.5064 0.6809 -0.1149 0.040 Uiso 1 1 calc R A 2
C9 C 0.5532(4) 0.8639(4) -0.0857(2) 0.0337(9) Uani 1 1 d . A 2
H9A H 0.6394 0.9091 -0.1068 0.040 Uiso 1 1 calc R A 2
H9B H 0.5144 0.9200 -0.0890 0.040 Uiso 1 1 calc R A 2
O1W O 0.949(2) 0.958(5) 1.0000 0.146(16) Uani 0.17 1 d PDU . 2
H1W H 1.0000 1.0000 0.9623(3) 0.219 Uiso 0.50 3 d SPD B 2
H2W H 1.0000 1.0000 1.0377(3) 0.219 Uiso 0.50 3 d SPD C 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
I1 C1 2.132(6) . ?
C1 F2 1.329(6) . ?
C1 F1 1.362(7) . ?
C1 C2 1.521(8) . ?
C2 F3 1.337(7) . ?
C2 F4 1.347(7) . ?
C2 C3 1.553(8) . ?
C3 F6 1.325(7) . ?
C3 F5 1.343(7) . ?
C3 C4 1.539(8) . ?
C4 F8 1.329(7) . ?
C4 F7 1.348(7) . ?
C4 C4 1.546(12) 4_676 ?
N1 H1A 0.990(6) . ?
N1 H2A 0.982(3) . ?
O1 C7 1.419(6) . ?
O1 C6 1.433(6) . ?
O2 C8 1.424(5) . ?
O2 C9 1.438(5) . ?
N2 C5 1.491(5) . ?
N2 C5 1.491(5) 2_665 ?
N2 C5 1.491(5) 3_565 ?
N3 C10 1.477(5) 3_565 ?
N3 C10 1.477(5) 2_665 ?
N3 C10 1.477(5) . ?
C7 C8 1.502(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 C6 1.496(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 C9 1.514(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1W O1W 0.567(9) 6_657 ?
O1W O1W 0.567(9) 5_567 ?
O1W O1W 0.982(15) 3_675 ?
O1W O1W 0.982(15) 2_765 ?
O1W O1W 1.134(17) 4_777 ?
O1W H1W 0.955(5) . ?
O1W H2W 0.955(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 C1 F1 105.3(5) . . ?
F2 C1 C2 110.6(5) . . ?
F1 C1 C2 108.6(5) . . ?
F2 C1 I1 109.7(4) . . ?
F1 C1 I1 109.6(4) . . ?
C2 C1 I1 112.8(4) . . ?
F3 C2 F4 108.4(5) . . ?
F3 C2 C1 108.3(5) . . ?
F4 C2 C1 108.2(5) . . ?
F3 C2 C3 109.3(5) . . ?
F4 C2 C3 106.9(5) . . ?
C1 C2 C3 115.5(5) . . ?
F6 C3 F5 107.5(5) . . ?
F6 C3 C4 107.0(5) . . ?
F5 C3 C4 108.4(5) . . ?
F6 C3 C2 110.0(5) . . ?
F5 C3 C2 107.9(5) . . ?
C4 C3 C2 115.8(5) . . ?
F8 C4 F7 108.1(6) . . ?
F8 C4 C3 108.6(5) . . ?
F7 C4 C3 106.0(5) . . ?
F8 C4 C4 108.9(6) . 4_676 ?
F7 C4 C4 108.3(6) . 4_676 ?
C3 C4 C4 116.5(6) . 4_676 ?
H1A N1 H2A 118.8(3) . . ?
C7 O1 C6 111.1(4) . . ?
C8 O2 C9 111.2(3) . . ?
C5 N2 C5 109.5(3) . 2_665 ?
C5 N2 C5 109.5(3) . 3_565 ?
C5 N2 C5 109.5(3) 2_665 3_565 ?
C10 N3 C10 109.7(3) 3_565 2_665 ?
C10 N3 C10 109.7(3) 3_565 . ?
C10 N3 C10 109.7(3) 2_665 . ?
O1 C7 C8 109.5(4) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O2 C8 C7 109.5(3) . . ?
O2 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N2 C5 C6 114.5(4) . . ?
N2 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O1 C6 C5 110.9(4) . . ?
O1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N3 C10 C9 114.4(4) . . ?
N3 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N3 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O2 C9 C10 109.6(3) . . ?
O2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O1W O1W O1W 120.0(2) 6_657 5_567 ?
O1W O1W O1W 90.00(7) 6_657 3_675 ?
O1W O1W O1W 30.00(8) 5_567 3_675 ?
O1W O1W O1W 30.00(13) 6_657 2_765 ?
O1W O1W O1W 90.00(8) 5_567 2_765 ?
O1W O1W O1W 60.000(15) 3_675 2_765 ?
O1W O1W O1W 60.00(5) 6_657 4_777 ?
O1W O1W O1W 60.00(14) 5_567 4_777 ?
O1W O1W O1W 29.997(18) 3_675 4_777 ?
O1W O1W O1W 30.00(2) 2_765 4_777 ?
O1W O1W H1W 72.7(3) 6_657 . ?
O1W O1W H1W 72.7(2) 5_567 . ?
O1W O1W H1W 59.0(5) 3_675 . ?
O1W O1W H1W 59.0(5) 2_765 . ?
O1W O1W H1W 53.5(6) 4_777 . ?
O1W O1W H2W 72.7(3) 6_657 . ?
O1W O1W H2W 72.7(2) 5_567 . ?
O1W O1W H2W 59.0(5) 3_675 . ?
O1W O1W H2W 59.0(5) 2_765 . ?
O1W O1W H2W 53.5(6) 4_777 . ?
H1W O1W H2W 107.1(11) . . ?

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
F2 C1 C2 F3 -59.4(7) . . . . ?
F1 C1 C2 F3 -174.4(5) . . . . ?
I1 C1 C2 F3 63.9(5) . . . . ?
F2 C1 C2 F4 -176.8(5) . . . . ?
F1 C1 C2 F4 68.3(6) . . . . ?
I1 C1 C2 F4 -53.5(6) . . . . ?
F2 C1 C2 C3 63.5(7) . . . . ?
F1 C1 C2 C3 -51.5(6) . . . . ?
I1 C1 C2 C3 -173.2(4) . . . . ?
F3 C2 C3 F6 76.6(6) . . . . ?
F4 C2 C3 F6 -166.3(5) . . . . ?
C1 C2 C3 F6 -45.8(7) . . . . ?
F3 C2 C3 F5 -166.5(5) . . . . ?
F4 C2 C3 F5 -49.3(6) . . . . ?
C1 C2 C3 F5 71.1(6) . . . . ?
F3 C2 C3 C4 -44.8(7) . . . . ?
F4 C2 C3 C4 72.3(6) . . . . ?
C1 C2 C3 C4 -167.2(5) . . . . ?
F6 C3 C4 F8 -171.3(5) . . . . ?
F5 C3 C4 F8 73.1(6) . . . . ?
C2 C3 C4 F8 -48.3(7) . . . . ?
F6 C3 C4 F7 -55.3(6) . . . . ?
F5 C3 C4 F7 -170.9(5) . . . . ?
C2 C3 C4 F7 67.7(6) . . . . ?
F6 C3 C4 C4 65.3(8) . . . 4_676 ?
F5 C3 C4 C4 -50.3(8) . . . 4_676 ?
C2 C3 C4 C4 -171.7(6) . . . 4_676 ?
C6 O1 C7 C8 -178.9(4) . . . . ?
C9 O2 C8 C7 179.7(4) . . . . ?
O1 C7 C8 O2 -64.8(5) . . . . ?
C5 N2 C5 C6 -168.9(4) 2_665 . . . ?
C5 N2 C5 C6 70.9(7) 3_565 . . . ?
C7 O1 C6 C5 -171.1(4) . . . . ?
N2 C5 C6 O1 67.1(6) . . . . ?
C10 N3 C10 C9 -165.3(4) 3_565 . . . ?
C10 N3 C10 C9 74.1(6) 2_665 . . . ?
C8 O2 C9 C10 173.1(4) . . . . ?
N3 C10 C9 O2 64.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.112
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.165
####################################################################### 
# 
# 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_vkb70
_database_code_depnum_ccdc_archive 'CCDC 1505930'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H40 N3 O6 1+), 2(Br 1-), 3(C8 F16 I2), H2 O'
_chemical_formula_sum            'C60 H82 Br2 F48 I6 N6 O13'
_chemical_formula_weight         2928.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.9484(10)
_cell_length_b                   11.9484(10)
_cell_length_c                   20.449(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2528.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.11
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_max          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4074
_exptl_absorpt_correction_T_max  0.4923

_exptl_special_details           
; 
The crystals diffract very poorly at room temperature and were nearly always
twins; at low temperature the situation was better, but we was not able to
find a crystal surely untwinned. The present was the best we found as the
average R on equivalents indicated. The temperature of data collection was
was controlled by a Bruker KRYOFLEX low temperature device.
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            59789
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         28.75
_reflns_number_total             4382
_reflns_number_gt                3093
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
The structure solution did not give problems but the refinement was 
difficult and quite unsatisfactory; R, wR, coefficients of the weighting
scheme were very high; also the ADPs of all atoms very unusually high with
respect of similar structures collected at the same temperature. 
The suspect was that all the structure was disordered. After the initial
refinement assuming complete order, we found two very large peaks (about 
9 and 6 e.Å) near the iodine and bromine atoms; moreover, the ADPs of  
the diiodohexadecafluorooctane (DIHFO) molecule showed the more anisotropic
atoms in its middle rather than to the extreme. All these facts confirmed
the presence of disorder. The anion and the I atom were split according
to the main residues, then assuming the presence of two conformation whose
complementary population factors were refined to 0.58/0.42. 
Notwithstanding, this splitting we were not able to find a reasonable 
model to split the whole DIHFO molecule: we suspect that the minor part 
is not all-trans as the main one, but it is the superposition of two 
(or more) models containing a gauche conformation. 
At the end we decided to retain only the heavier atoms, omitting the split 
of the -(CF2)8- of DIHFO.
The H atoms of the ammonium were calculated assuming complete disorder
by inversion through the ammonium N atom and refined with restraints on 
N-H and H...H distances.
A disordered molecule of water in between two bromide anions in analogy 
with the homologous chloride salt. An attempt to refine the occupancy
factor of this molecule converged to 0.156 (rather than 1/6) so we 
decided to accept the last value. The H atoms of water were non included
in the calculations. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1518P)²+9.7149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4382
_refine_ls_number_parameters     234
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2638
_refine_ls_wR_factor_gt          0.2260
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.3333 0.6667 0.4513(2) 0.0410(14) Uani 0.47(9) 3 d SPD A 1
H1N1 H 0.3333 0.6667 0.4097(3) 0.062 Uiso 0.47(9) 3 d SPD A 1
H2N1 H 0.287(4) 0.5993(14) 0.4739(7) 0.062 Uiso 0.47(9) 1 d PD A 1
N1B N 0.3333 0.6667 0.4513(2) 0.0410(14) Uani 0.53(9) 3 d SPD A 2
H3N1 H 0.3333 0.6667 0.4928(4) 0.062 Uiso 0.53(9) 3 d SPD A 2
H4N1 H 0.2710(16) 0.611(3) 0.4285(8) 0.062 Uiso 0.53(9) 1 d PD A 2
O1 O 0.1124(3) 0.4520(3) 0.3848(2) 0.0654(10) Uani 1 1 d . . .
O2 O 0.1590(2) 0.4345(3) 0.51939(19) 0.0527(9) Uani 1 1 d . . .
N2 N 0.3333 0.6667 0.3110(5) 0.073(2) Uani 1 3 d S . .
N3 N 0.3333 0.6667 0.5970(4) 0.0541(18) Uani 1 3 d S . .
C1 C 0.2001(8) 0.5741(8) 0.2884(4) 0.095(3) Uani 1 1 d . . .
H1A H 0.1446 0.6120 0.2975 0.114 Uiso 1 1 calc R . .
H1B H 0.2023 0.5648 0.2404 0.114 Uiso 1 1 calc R . .
C2 C 0.1400(8) 0.4458(8) 0.3175(4) 0.094(2) Uani 1 1 d . . .
H2A H 0.0590 0.3875 0.2940 0.112 Uiso 1 1 calc R . .
H2B H 0.1988 0.4102 0.3134 0.112 Uiso 1 1 calc R . .
C3 C 0.0707(4) 0.3329(4) 0.4186(4) 0.0693(17) Uani 1 1 d . . .
H3A H 0.1388 0.3090 0.4159 0.083 Uiso 1 1 calc R . .
H3B H -0.0081 0.2636 0.3974 0.083 Uiso 1 1 calc R . .
C4 C 0.0430(4) 0.3441(4) 0.4878(4) 0.0679(18) Uani 1 1 d . . .
H4A H -0.0213 0.3731 0.4908 0.081 Uiso 1 1 calc R . .
H4B H 0.0066 0.2588 0.5095 0.081 Uiso 1 1 calc R . .
C5 C 0.1376(4) 0.4470(5) 0.5867(3) 0.0642(16) Uani 1 1 d . . .
H5A H 0.0942 0.3606 0.6074 0.077 Uiso 1 1 calc R . .
H5B H 0.0799 0.4838 0.5909 0.077 Uiso 1 1 calc R . .
C6 C 0.2629(5) 0.5330(5) 0.6216(3) 0.0604(14) Uani 1 1 d . . .
H6A H 0.2445 0.5349 0.6687 0.072 Uiso 1 1 calc R . .
H6B H 0.3194 0.4948 0.6175 0.072 Uiso 1 1 calc R . .
Br1A Br 0.0000 0.0000 0.63648(9) 0.0545(4) Uani 0.5813(13) 3 d SPU B 1
I1A I 0.06534(5) 0.22428(5) 0.74514(3) 0.04896(15) Uani 0.5813(13) 1 d PU B 1
F1A F 0.2328(5) 0.4553(5) 0.8160(3) 0.1219(19) Uani 1 1 d U B 1
F2A F 0.0784(5) 0.4719(4) 0.7716(3) 0.1139(17) Uani 1 1 d U B 1
F3A F -0.0966(5) 0.2807(5) 0.8565(2) 0.1079(16) Uani 1 1 d U B 1
F4A F 0.0627(6) 0.2835(5) 0.9053(2) 0.1233(17) Uani 1 1 d U B 1
F5A F 0.1732(5) 0.5553(5) 0.9149(3) 0.126(2) Uani 1 1 d U B 1
F6A F -0.0053(5) 0.5276(5) 0.8814(2) 0.1160(15) Uani 1 1 d U B 1
F7A F -0.1189(6) 0.3480(9) 0.9775(3) 0.203(4) Uani 1 1 d U C 1
F8A F 0.0666(8) 0.3973(7) 1.0118(3) 0.168(2) Uani 1 1 d U D 1
C7A C 0.1073(7) 0.3850(8) 0.8064(4) 0.093(2) Uani 1 1 d U B 1
C8A C 0.0317(6) 0.3540(7) 0.8686(3) 0.0784(16) Uani 1 1 d U B 1
C9A C 0.0516(7) 0.4691(8) 0.9109(4) 0.0885(19) Uani 1 1 d U B 1
C10A C -0.0068(8) 0.4424(9) 0.9807(4) 0.096(2) Uani 1 1 d U . 1
Br1B Br 0.0144(3) 0.0481(3) 0.65164(15) 0.0449(8) Uani 0.1396(4) 1 d PU . 2
I1B I 0.04332(13) 0.22307(13) 0.75983(9) 0.0947(5) Uani 0.4187(13) 1 d PU B 2
O1W O 0.056(5) 0.087(3) 0.4944(18) 0.092(9) Uiso 0.17 1 d P . .


_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
N1A H1N1 0.851(7) . ?
N1A H2N1 0.850(9) . ?
N1A H3N1 0.849(7) . ?
N1A H4N1 0.848(9) . ?
O1 C2 1.425(9) . ?
O1 C3 1.429(7) . ?
O2 C4 1.417(5) . ?
O2 C5 1.421(7) . ?
N2 C1 1.487(8) 2_665 ?
N2 C1 1.487(8) . ?
N2 C1 1.487(8) 3_565 ?
N3 C6 1.472(6) 3_565 ?
N3 C6 1.472(6) 2_665 ?
N3 C6 1.472(6) . ?
C1 C2 1.456(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.474(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.506(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
I1A C7A 2.133(9) . ?
F1A C7A 1.316(9) . ?
F2A C7A 1.437(11) . ?
F3A C8A 1.355(8) . ?
F4A C8A 1.312(9) . ?
F5A C9A 1.297(8) . ?
F6A C9A 1.337(11) . ?
F7A C10A 1.249(10) . ?
F8A C10A 1.391(12) . ?
C7A C8A 1.495(11) . ?
C8A C9A 1.540(11) . ?
C9A C10A 1.550(11) . ?
C10A C10A 1.523(19) 4_567 ?
Br1B Br1B 0.884(5) 3 ?
Br1B Br1B 0.884(5) 2 ?
Br1B I1B 2.944(4) . ?
O1W O1W 0.94(3) 6_556 ?
O1W O1W 0.94(3) 5_556 ?
O1W O1W 1.58(5) 2 ?
O1W O1W 1.58(5) 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
H1N1 N1A H2N1 122.9(12) . . ?
H1N1 N1A H3N1 180.000(5) . . ?
H2N1 N1A H3N1 57.1(12) . . ?
H1N1 N1A H4N1 56.6(13) . . ?
H2N1 N1A H4N1 70(3) . . ?
H3N1 N1A H4N1 123.4(13) . . ?
C2 O1 C3 113.0(5) . . ?
C4 O2 C5 111.3(4) . . ?
C1 N2 C1 110.8(4) 2_665 . ?
C1 N2 C1 110.8(4) 2_665 3_565 ?
C1 N2 C1 110.8(4) . 3_565 ?
C6 N3 C6 109.0(4) 3_565 2_665 ?
C6 N3 C6 109.0(4) 3_565 . ?
C6 N3 C6 109.0(4) 2_665 . ?
C2 C1 N2 115.9(7) . . ?
C2 C1 H1A 108.3 . . ?
N2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
O1 C2 C1 110.2(6) . . ?
O1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 C4 110.9(4) . . ?
O1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
O2 C4 C3 109.2(4) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O2 C5 C6 111.2(4) . . ?
O2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
O2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 114.3(5) . . ?
N3 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
F1A C7A F2A 102.8(6) . . ?
F1A C7A C8A 112.7(7) . . ?
F2A C7A C8A 105.5(7) . . ?
F1A C7A I1A 110.0(6) . . ?
F2A C7A I1A 109.0(5) . . ?
C8A C7A I1A 115.8(5) . . ?
F4A C8A F3A 106.3(6) . . ?
F4A C8A C7A 108.5(7) . . ?
F3A C8A C7A 110.7(6) . . ?
F4A C8A C9A 106.5(6) . . ?
F3A C8A C9A 107.4(6) . . ?
C7A C8A C9A 116.9(6) . . ?
F5A C9A F6A 105.9(7) . . ?
F5A C9A C8A 110.8(6) . . ?
F6A C9A C8A 108.7(6) . . ?
F5A C9A C10A 108.4(6) . . ?
F6A C9A C10A 103.3(7) . . ?
C8A C9A C10A 118.8(7) . . ?
F7A C10A F8A 105.8(9) . . ?
F7A C10A C10A 115.1(10) . 4_567 ?
F8A C10A C10A 108.1(8) . 4_567 ?
F7A C10A C9A 107.9(7) . . ?
F8A C10A C9A 101.2(7) . . ?
C10A C10A C9A 117.2(9) 4_567 . ?
Br1B Br1B Br1B 59.999(2) 3 2 ?
Br1B Br1B I1B 127.76(19) 3 . ?
Br1B Br1B I1B 121.2(2) 2 . ?
O1W O1W O1W 114(4) 6_556 5_556 ?
O1W O1W O1W 32.9(18) 6_556 2 ?
O1W O1W O1W 90.00(2) 5_556 2 ?
O1W O1W O1W 90.002(18) 6_556 3 ?
O1W O1W O1W 32.9(18) 5_556 3 ?
O1W O1W O1W 60.002(9) 2 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
C1 N2 C1 C2 67.9(12) 2_665 . . . ?
C1 N2 C1 C2 -168.7(7) 3_565 . . . ?
C3 O1 C2 C1 -171.5(6) . . . . ?
N2 C1 C2 O1 69.1(10) . . . . ?
C2 O1 C3 C4 -179.8(5) . . . . ?
C5 O2 C4 C3 -179.0(4) . . . . ?
O1 C3 C4 O2 -64.7(5) . . . . ?
C4 O2 C5 C6 174.4(4) . . . . ?
C6 N3 C6 C5 76.5(8) 3_565 . . . ?
C6 N3 C6 C5 -164.7(5) 2_665 . . . ?
O2 C5 C6 N3 61.9(6) . . . . ?
F1A C7A C8A F4A -63.2(9) . . . . ?
F2A C7A C8A F4A -174.6(5) . . . . ?
I1A C7A C8A F4A 64.7(7) . . . . ?
F1A C7A C8A F3A -179.5(7) . . . . ?
F2A C7A C8A F3A 69.1(8) . . . . ?
I1A C7A C8A F3A -51.6(8) . . . . ?
F1A C7A C8A C9A 57.2(10) . . . . ?
F2A C7A C8A C9A -54.2(8) . . . . ?
I1A C7A C8A C9A -174.9(5) . . . . ?
F4A C8A C9A F5A 77.6(8) . . . . ?
F3A C8A C9A F5A -168.8(7) . . . . ?
C7A C8A C9A F5A -43.8(10) . . . . ?
F4A C8A C9A F6A -166.3(6) . . . . ?
F3A C8A C9A F6A -52.7(7) . . . . ?
C7A C8A C9A F6A 72.3(8) . . . . ?
F4A C8A C9A C10A -48.8(9) . . . . ?
F3A C8A C9A C10A 64.8(9) . . . . ?
C7A C8A C9A C10A -170.2(7) . . . . ?
F5A C9A C10A F7A -171.5(9) . . . . ?
F6A C9A C10A F7A 76.4(10) . . . . ?
C8A C9A C10A F7A -43.9(12) . . . . ?
F5A C9A C10A F8A -60.6(9) . . . . ?
F6A C9A C10A F8A -172.7(6) . . . . ?
C8A C9A C10A F8A 66.9(8) . . . . ?
F5A C9A C10A C10A 56.6(12) . . . 4_567 ?
F6A C9A C10A C10A -55.5(11) . . . 4_567 ?
C8A C9A C10A C10A -175.9(9) . . . 4_567 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.75
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.181
####################################################################### 
# 
# 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_vkb45
_database_code_depnum_ccdc_archive 'CCDC 1505931'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H40 N3 O6 1+),3(C2 F4 I2), C2 H6 O, 2(I 1-)'
_chemical_formula_sum            'C44 H86 F12 I8 N6 O13'
_chemical_formula_weight         2150.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6266(10)
_cell_length_b                   13.8928(10)
_cell_length_c                   19.4320(12)
_cell_angle_alpha                99.707(3)
_cell_angle_beta                 94.565(4)
_cell_angle_gamma                92.430(4)
_cell_volume                     3608.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      29.12
_exptl_crystal_description       table
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_max          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_T_max  0.6131

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            132848
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         29.13
_reflns_number_total             19237
_reflns_number_gt                12406
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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.  
The refinement of the disordered diiodotetrafluoroethane molecules was
carried on with restraints both on geometric parameters and ADPs.
The H atoms of disordered ammonium cations were calculated to have the 
minimum distances from the K2.2.2 heteroatoms; they were refined with 
restraints on N-H distances and and H-N-H angles.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+8.5205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19237
_refine_ls_number_parameters     896
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2902(3) 0.9689(3) 0.37890(18) 0.0168(8) Uani 1 1 d D . .
H1N1 H 0.301(5) 1.002(4) 0.349(3) 0.025 Uiso 0.50 1 d PD A 1
H2N1 H 0.340(3) 0.942(5) 0.389(4) 0.025 Uiso 0.50 1 d PD B 1
H3N1 H 0.274(6) 1.005(4) 0.414(2) 0.025 Uiso 0.50 1 d PD C 1
H4N1 H 0.245(4) 0.927(4) 0.364(4) 0.025 Uiso 0.50 1 d PD D 1
H5N1 H 0.299(5) 0.933(4) 0.408(3) 0.025 Uiso 0.50 1 d PD E 2
H6N1 H 0.342(3) 0.980(5) 0.362(4) 0.025 Uiso 0.50 1 d PD F 2
H7N1 H 0.270(5) 1.021(3) 0.398(3) 0.025 Uiso 0.50 1 d PD G 2
H8N1 H 0.249(4) 0.942(5) 0.347(3) 0.025 Uiso 0.50 1 d PD H 2
O1 O 0.5076(2) 0.9839(2) 0.37514(16) 0.0203(7) Uani 1 1 d . . .
O2 O 0.4207(2) 0.8372(2) 0.43890(17) 0.0237(7) Uani 1 1 d . . .
O3 O 0.2058(2) 1.0637(2) 0.50832(17) 0.0234(7) Uani 1 1 d . . .
O4 O 0.2588(2) 1.1741(2) 0.40871(17) 0.0247(7) Uani 1 1 d . . .
O5 O 0.2313(2) 0.9243(2) 0.22648(16) 0.0209(7) Uani 1 1 d . . .
O6 O 0.1304(2) 0.8289(2) 0.32049(16) 0.0225(7) Uani 1 1 d . . .
N2 N 0.3752(3) 1.0946(3) 0.28934(19) 0.0195(8) Uani 1 1 d . . .
N3 N 0.2082(3) 0.8392(3) 0.4691(2) 0.0239(9) Uani 1 1 d . . .
C1 C 0.4829(3) 1.1073(4) 0.3036(3) 0.0249(11) Uani 1 1 d . . .
H1A H 0.4987 1.1563 0.3468 0.030 Uiso 1 1 calc R . .
H1B H 0.5104 1.1340 0.2646 0.030 Uiso 1 1 calc R . .
C2 C 0.5331(4) 1.0155(4) 0.3124(3) 0.0262(11) Uani 1 1 d . . .
H2A H 0.5128 0.9636 0.2716 0.031 Uiso 1 1 calc R . .
H2B H 0.6055 1.0279 0.3145 0.031 Uiso 1 1 calc R . .
C3 C 0.5564(3) 0.8986(3) 0.3873(3) 0.0223(11) Uani 1 1 d . . .
H3A H 0.6286 0.9133 0.3937 0.027 Uiso 1 1 calc R . .
H3B H 0.5417 0.8456 0.3464 0.027 Uiso 1 1 calc R . .
C4 C 0.5228(3) 0.8665(3) 0.4506(3) 0.0235(11) Uani 1 1 d . . .
H4A H 0.5610 0.8111 0.4616 0.028 Uiso 1 1 calc R . .
H4B H 0.5339 0.9208 0.4910 0.028 Uiso 1 1 calc R . .
C5 C 0.3841(4) 0.8076(4) 0.4997(3) 0.0298(12) Uani 1 1 d . . .
H5A H 0.3871 0.8644 0.5383 0.036 Uiso 1 1 calc R . .
H5B H 0.4258 0.7573 0.5154 0.036 Uiso 1 1 calc R . .
C6 C 0.2794(4) 0.7667(4) 0.4830(3) 0.0323(12) Uani 1 1 d . . .
H6A H 0.2766 0.7143 0.4413 0.039 Uiso 1 1 calc R . .
H6B H 0.2594 0.7365 0.5227 0.039 Uiso 1 1 calc R . .
C7 C 0.1885(4) 0.9013(4) 0.5356(3) 0.0324(13) Uani 1 1 d . . .
H7A H 0.2518 0.9195 0.5645 0.039 Uiso 1 1 calc R . .
H7B H 0.1469 0.8625 0.5617 0.039 Uiso 1 1 calc R . .
C8 C 0.1380(4) 0.9933(4) 0.5265(3) 0.0340(13) Uani 1 1 d . . .
H8A H 0.0831 0.9776 0.4891 0.041 Uiso 1 1 calc R . .
H8B H 0.1101 1.0209 0.5706 0.041 Uiso 1 1 calc R . .
C9 C 0.1583(4) 1.1503(4) 0.4990(3) 0.0281(12) Uani 1 1 d . . .
H9A H 0.1348 1.1816 0.5439 0.034 Uiso 1 1 calc R . .
H9B H 0.1006 1.1340 0.4641 0.034 Uiso 1 1 calc R . .
C10 C 0.2297(4) 1.2193(4) 0.4744(3) 0.0269(12) Uani 1 1 d . . .
H10A H 0.1981 1.2810 0.4696 0.032 Uiso 1 1 calc R . .
H10B H 0.2881 1.2349 0.5089 0.032 Uiso 1 1 calc R . .
C11 C 0.3259(4) 1.2325(3) 0.3799(3) 0.0272(11) Uani 1 1 d . . .
H11A H 0.3919 1.2341 0.4054 0.033 Uiso 1 1 calc R . .
H11B H 0.3043 1.3003 0.3848 0.033 Uiso 1 1 calc R . .
C12 C 0.3312(4) 1.1905(3) 0.3025(2) 0.0228(11) Uani 1 1 d . . .
H12A H 0.2637 1.1840 0.2787 0.027 Uiso 1 1 calc R . .
H12B H 0.3703 1.2375 0.2812 0.027 Uiso 1 1 calc R . .
C13 C 0.3517(4) 1.0513(4) 0.2144(2) 0.0251(11) Uani 1 1 d . . .
H13A H 0.3968 0.9985 0.2016 0.030 Uiso 1 1 calc R . .
H13B H 0.3642 1.1022 0.1856 0.030 Uiso 1 1 calc R . .
C14 C 0.2457(4) 1.0097(4) 0.1963(2) 0.0262(11) Uani 1 1 d . . .
H14A H 0.1997 1.0592 0.2144 0.031 Uiso 1 1 calc R . .
H14B H 0.2318 0.9932 0.1448 0.031 Uiso 1 1 calc R . .
C15 C 0.1320(3) 0.8847(3) 0.2116(3) 0.0235(11) Uani 1 1 d . . .
H15A H 0.1168 0.8653 0.1603 0.028 Uiso 1 1 calc R . .
H15B H 0.0861 0.9348 0.2289 0.028 Uiso 1 1 calc R . .
C16 C 0.1189(4) 0.7978(3) 0.2465(2) 0.0231(11) Uani 1 1 d . . .
H16A H 0.0524 0.7657 0.2321 0.028 Uiso 1 1 calc R . .
H16B H 0.1685 0.7500 0.2322 0.028 Uiso 1 1 calc R . .
C17 C 0.1193(4) 0.7495(4) 0.3572(3) 0.0267(11) Uani 1 1 d . . .
H17A H 0.1753 0.7068 0.3503 0.032 Uiso 1 1 calc R . .
H17B H 0.0577 0.7100 0.3388 0.032 Uiso 1 1 calc R . .
C18 C 0.1160(4) 0.7890(4) 0.4340(3) 0.0297(12) Uani 1 1 d . . .
H18A H 0.0627 0.8352 0.4394 0.036 Uiso 1 1 calc R . .
H18B H 0.0987 0.7341 0.4581 0.036 Uiso 1 1 calc R . .
N4 N 0.7853(3) 0.4595(3) 0.88359(18) 0.0162(8) Uani 1 1 d D . .
H1N4 H 0.815(5) 0.487(4) 0.856(3) 0.024 Uiso 0.50 1 d PD I 1
H2N4 H 0.739(4) 0.423(4) 0.862(3) 0.024 Uiso 0.50 1 d PD J 1
H3N4 H 0.825(4) 0.427(5) 0.904(4) 0.024 Uiso 0.50 1 d PD K 1
H4N4 H 0.763(5) 0.502(4) 0.913(3) 0.024 Uiso 0.50 1 d PD L 1
H5N4 H 0.764(6) 0.426(4) 0.912(3) 0.024 Uiso 0.50 1 d PD M 2
H6N4 H 0.755(5) 0.441(5) 0.844(2) 0.024 Uiso 0.50 1 d PD N 2
H7N4 H 0.8453(19) 0.452(5) 0.881(4) 0.024 Uiso 0.50 1 d PD O 2
H8N4 H 0.776(5) 0.518(2) 0.897(4) 0.024 Uiso 0.50 1 d PD P 2
N5 N 0.8675(3) 0.5817(3) 0.78970(19) 0.0202(8) Uani 1 1 d . . .
N6 N 0.7068(3) 0.3344(3) 0.9777(2) 0.0252(9) Uani 1 1 d . . .
O7 O 0.7210(2) 0.4085(2) 0.73343(17) 0.0234(7) Uani 1 1 d . . .
O8 O 0.6244(2) 0.3164(2) 0.83083(17) 0.0250(8) Uani 1 1 d . . .
O9 O 0.9194(2) 0.3312(2) 0.94574(17) 0.0234(7) Uani 1 1 d . . .
O10 O 1.0014(2) 0.4746(2) 0.87667(16) 0.0204(7) Uani 1 1 d . . .
O11 O 0.7622(2) 0.6643(2) 0.91124(17) 0.0248(8) Uani 1 1 d . . .
O12 O 0.7044(2) 0.5603(2) 1.01261(16) 0.0236(7) Uani 1 1 d . . .
C19 C 0.8399(4) 0.5335(4) 0.7164(2) 0.0270(11) Uani 1 1 d . . .
H19A H 0.8841 0.4796 0.7046 0.032 Uiso 1 1 calc R . .
H19B H 0.8517 0.5815 0.6852 0.032 Uiso 1 1 calc R . .
C20 C 0.7342(4) 0.4926(4) 0.7011(3) 0.0275(12) Uani 1 1 d . . .
H20A H 0.6890 0.5429 0.7193 0.033 Uiso 1 1 calc R . .
H20B H 0.7182 0.4744 0.6498 0.033 Uiso 1 1 calc R . .
C21 C 0.6205(3) 0.3697(4) 0.7211(3) 0.0264(11) Uani 1 1 d . . .
H21A H 0.6031 0.3489 0.6702 0.032 Uiso 1 1 calc R . .
H21B H 0.5759 0.4208 0.7387 0.032 Uiso 1 1 calc R . .
C22 C 0.6083(4) 0.2846(4) 0.7577(3) 0.0268(11) Uani 1 1 d . . .
H22A H 0.5409 0.2537 0.7456 0.032 Uiso 1 1 calc R . .
H22B H 0.6560 0.2353 0.7423 0.032 Uiso 1 1 calc R . .
C23 C 0.6152(4) 0.2381(4) 0.8692(3) 0.0311(12) Uani 1 1 d . . .
H23A H 0.6712 0.1954 0.8621 0.037 Uiso 1 1 calc R . .
H23B H 0.5533 0.1983 0.8525 0.037 Uiso 1 1 calc R . .
C24 C 0.6146(4) 0.2809(4) 0.9459(3) 0.0309(12) Uani 1 1 d . . .
H24A H 0.5602 0.3258 0.9514 0.037 Uiso 1 1 calc R . .
H24B H 0.6005 0.2271 0.9719 0.037 Uiso 1 1 calc R . .
C25 C 0.7798(4) 0.2645(4) 0.9933(3) 0.0323(13) Uani 1 1 d . . .
H25A H 0.7773 0.2101 0.9529 0.039 Uiso 1 1 calc R . .
H25B H 0.7612 0.2365 1.0344 0.039 Uiso 1 1 calc R . .
C26 C 0.8843(4) 0.3075(4) 1.0083(3) 0.0294(12) Uani 1 1 d . . .
H26A H 0.8866 0.3671 1.0445 0.035 Uiso 1 1 calc R . .
H26B H 0.9269 0.2598 1.0265 0.035 Uiso 1 1 calc R . .
C27 C 1.0209(3) 0.3631(3) 0.9564(3) 0.0232(11) Uani 1 1 d . . .
H27A H 1.0606 0.3097 0.9692 0.028 Uiso 1 1 calc R . .
H27B H 1.0309 0.4194 0.9955 0.028 Uiso 1 1 calc R . .
C28 C 1.0540(3) 0.3924(3) 0.8913(2) 0.0210(10) Uani 1 1 d . . .
H28A H 1.1257 0.4098 0.8975 0.025 Uiso 1 1 calc R . .
H28B H 1.0411 0.3372 0.8517 0.025 Uiso 1 1 calc R . .
C29 C 1.0260(3) 0.5029(4) 0.8125(2) 0.0242(11) Uani 1 1 d . . .
H29A H 1.0049 0.4497 0.7727 0.029 Uiso 1 1 calc R . .
H29B H 1.0983 0.5149 0.8137 0.029 Uiso 1 1 calc R . .
C30 C 0.9754(3) 0.5944(4) 0.8025(3) 0.0264(11) Uani 1 1 d . . .
H30A H 0.9922 0.6448 0.8448 0.032 Uiso 1 1 calc R . .
H30B H 1.0018 0.6194 0.7624 0.032 Uiso 1 1 calc R . .
C31 C 0.8241(4) 0.6775(4) 0.8008(3) 0.0289(12) Uani 1 1 d . . .
H31A H 0.7554 0.6700 0.7788 0.035 Uiso 1 1 calc R . .
H31B H 0.8615 0.7225 0.7767 0.035 Uiso 1 1 calc R . .
C32 C 0.8231(4) 0.7244(4) 0.8783(3) 0.0270(11) Uani 1 1 d . . .
H32A H 0.8910 0.7307 0.9016 0.032 Uiso 1 1 calc R . .
H32B H 0.7975 0.7905 0.8820 0.032 Uiso 1 1 calc R . .
C33 C 0.7278(4) 0.7133(4) 0.9737(3) 0.0285(12) Uani 1 1 d . . .
H33A H 0.6949 0.7727 0.9648 0.034 Uiso 1 1 calc R . .
H33B H 0.7837 0.7332 1.0097 0.034 Uiso 1 1 calc R . .
C34 C 0.6565(4) 0.6448(4) 0.9985(3) 0.0301(12) Uani 1 1 d . . .
H34A H 0.6297 0.6781 1.0415 0.036 Uiso 1 1 calc R . .
H34B H 0.6008 0.6252 0.9621 0.036 Uiso 1 1 calc R . .
C35 C 0.6360(4) 0.4894(4) 1.0294(3) 0.0287(12) Uani 1 1 d . . .
H35A H 0.5839 0.4714 0.9902 0.034 Uiso 1 1 calc R . .
H35B H 0.6041 0.5178 1.0717 0.034 Uiso 1 1 calc R . .
C36 C 0.6865(4) 0.3999(4) 1.0425(3) 0.0305(12) Uani 1 1 d . . .
H36A H 0.7496 0.4201 1.0713 0.037 Uiso 1 1 calc R . .
H36B H 0.6448 0.3631 1.0698 0.037 Uiso 1 1 calc R . .
I1 I 0.65877(2) 0.57359(2) 0.236873(16) 0.02432(8) Uani 1 1 d . . .
I2 I 0.84284(2) 0.90877(2) 0.262418(17) 0.02646(8) Uani 1 1 d . . .
F1 F 0.7360(2) 0.7438(2) 0.33866(14) 0.0301(7) Uani 1 1 d . . .
F2 F 0.85052(19) 0.6785(2) 0.27780(16) 0.0303(7) Uani 1 1 d . . .
F3 F 0.7638(2) 0.7403(2) 0.16090(14) 0.0306(7) Uani 1 1 d . . .
F4 F 0.65087(19) 0.8064(2) 0.22287(15) 0.0280(6) Uani 1 1 d . . .
C37 C 0.7556(3) 0.7026(3) 0.2736(2) 0.0226(11) Uani 1 1 d . . .
C38 C 0.7452(3) 0.7799(3) 0.2262(3) 0.0234(11) Uani 1 1 d . . .
I3 I 0.02968(3) 0.65212(2) 0.595448(17) 0.03083(9) Uani 1 1 d D . .
F5A F 0.0545(18) 0.4417(9) 0.5646(8) 0.061(4) Uani 0.68(5) 1 d PDU Q 1
F6A F 0.1240(9) 0.5185(13) 0.4915(12) 0.071(4) Uani 0.68(5) 1 d PDU Q 1
C39A C 0.0439(7) 0.5131(6) 0.5268(5) 0.0387(18) Uani 0.68(5) 1 d PDU . 1
F5B F 0.1266(17) 0.493(2) 0.5148(18) 0.061(6) Uani 0.32(5) 1 d PDU Q 2
F6B F 0.012(3) 0.4396(17) 0.5717(14) 0.049(5) Uani 0.32(5) 1 d PDU Q 2
C39B C 0.0348(15) 0.5069(9) 0.5329(8) 0.0387(18) Uani 0.32(5) 1 d PDU . 2
I4 I 0.53310(2) 0.43218(2) 0.373191(15) 0.02377(8) Uani 1 1 d . . .
F7A F 0.6102(3) 0.4471(3) 0.51938(17) 0.0512(13) Uani 0.933(6) 1 d PDU R 1
F8A F 0.5872(3) 0.5899(3) 0.49072(19) 0.0594(15) Uani 0.933(6) 1 d PDU R 1
C40A C 0.5483(4) 0.4977(3) 0.4836(3) 0.0308(13) Uani 0.933(6) 1 d PDU . 1
F7B F 0.624(3) 0.520(5) 0.518(3) 0.046(6) Uani 0.067(6) 1 d PDU R 2
F8B F 0.498(4) 0.389(3) 0.511(2) 0.045(7) Uani 0.067(6) 1 d PDU R 2
C40B C 0.5410(19) 0.4666(11) 0.491(4) 0.0308(13) Uani 0.067(6) 1 d PDU . 2
I5 I 0.96250(2) 0.06978(2) 0.124896(15) 0.02298(8) Uani 1 1 d D . .
F9A F 0.9083(5) -0.0875(4) 0.0064(2) 0.0615(18) Uani 0.850(9) 1 d PDU S 1
F10A F 0.8925(4) 0.0569(4) -0.0225(3) 0.0473(15) Uani 0.850(9) 1 d PDU S 1
C41A C 0.9509(4) 0.0040(3) 0.0149(3) 0.0272(15) Uani 0.850(9) 1 d PDU . 1
F9B F 0.978(3) -0.1156(16) 0.0137(12) 0.045(6) Uani 0.150(9) 1 d PU . 2
F10B F 0.886(2) 0.017(2) -0.0181(19) 0.0473(15) Uani 0.150(9) 1 d PDU S 2
C41B C 0.977(2) 0.0470(11) 0.0130(5) 0.0272(15) Uani 0.150(9) 1 d PDU . 2
I6A I 0.62366(3) 0.05051(3) 0.10785(2) 0.02863(13) Uani 0.7922(12) 1 d PD T 1
C42A C 0.5537(5) -0.0132(4) 0.0061(4) 0.0289(16) Uani 0.7922(12) 1 d PD . 1
F11A F 0.6038(3) 0.0165(4) -0.0446(2) 0.0377(12) Uani 0.7922(12) 1 d PDU T 1
F12A F 0.5550(3) -0.1116(2) -0.0026(2) 0.0396(10) Uani 0.7922(12) 1 d PDU T 1
I6B I 0.52970(19) 0.15135(16) 0.09566(12) 0.0595(8) Uani 0.2078(12) 1 d PD T 2
F11B F 0.5492(19) -0.0605(14) 0.0656(11) 0.085(6) Uani 0.2078(12) 1 d PDU T 2
F12B F 0.6205(18) 0.013(2) -0.0111(13) 0.077(7) Uani 0.2078(12) 1 d PDU T 2
C42B C 0.5431(10) 0.0132(9) 0.0284(8) 0.071(9) Uani 0.2078(12) 1 d PDU . 2
O13 O 0.7230(3) 0.1343(3) 0.2451(3) 0.0510(11) Uani 1 1 d D U 2
H13E H 0.7889(19) 0.127(5) 0.264(3) 0.076 Uiso 1 1 d D V 2
C43 C 0.7241(4) 0.2345(4) 0.2707(3) 0.0409(14) Uani 1 1 d . U 2
H43A H 0.7570 0.2480 0.3189 0.049 Uiso 1 1 calc R U 2
H43B H 0.6554 0.2545 0.2731 0.049 Uiso 1 1 calc R U 2
C44 C 0.7757(4) 0.2931(5) 0.2267(4) 0.0472(16) Uani 1 1 d . U 2
H44A H 0.7746 0.3627 0.2466 0.071 Uiso 1 1 calc R U 2
H44B H 0.7426 0.2811 0.1791 0.071 Uiso 1 1 calc R U 2
H44C H 0.8442 0.2746 0.2250 0.071 Uiso 1 1 calc R U 2
I7 I 0.50087(2) 0.37106(2) 0.194508(15) 0.02236(8) Uani 1 1 d . W 2
I8 I 0.98897(2) 0.12542(2) 0.304011(15) 0.02216(8) Uani 1 1 d D X 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
N1 H1N1 0.82(2) . ?
N1 H2N1 0.82(2) . ?
N1 H3N1 0.82(2) . ?
N1 H4N1 0.82(2) . ?
N1 H5N1 0.82(2) . ?
N1 H6N1 0.82(2) . ?
N1 H7N1 0.82(2) . ?
N1 H8N1 0.82(2) . ?
O1 C2 1.427(6) . ?
O1 C3 1.429(6) . ?
O2 C4 1.423(5) . ?
O2 C5 1.434(6) . ?
O3 C9 1.421(6) . ?
O3 C8 1.423(6) . ?
O4 C11 1.406(6) . ?
O4 C10 1.419(6) . ?
O5 C14 1.422(6) . ?
O5 C15 1.428(5) . ?
O6 C17 1.420(6) . ?
O6 C16 1.425(5) . ?
N2 C1 1.470(6) . ?
N2 C12 1.475(6) . ?
N2 C13 1.483(6) . ?
N3 C18 1.470(6) . ?
N3 C6 1.471(7) . ?
N3 C7 1.477(6) . ?
C1 C2 1.500(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.475(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.497(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.492(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.506(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N4 H1N4 0.83(2) . ?
N4 H2N4 0.83(2) . ?
N4 H3N4 0.83(2) . ?
N4 H4N4 0.83(2) . ?
N4 H5N4 0.83(2) . ?
N4 H6N4 0.83(2) . ?
N4 H7N4 0.83(2) . ?
N4 H8N4 0.83(2) . ?
N5 C31 1.469(6) . ?
N5 C30 1.471(6) . ?
N5 C19 1.479(6) . ?
N6 C24 1.468(6) . ?
N6 C25 1.470(6) . ?
N6 C36 1.478(6) . ?
O7 C20 1.428(6) . ?
O7 C21 1.437(5) . ?
O8 C22 1.413(6) . ?
O8 C23 1.425(6) . ?
O9 C27 1.424(5) . ?
O9 C26 1.425(6) . ?
O10 C29 1.430(5) . ?
O10 C28 1.431(5) . ?
O11 C33 1.412(6) . ?
O11 C32 1.415(6) . ?
O12 C34 1.423(6) . ?
O12 C35 1.424(6) . ?
C19 C20 1.515(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.489(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.509(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.507(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.489(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.505(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.539(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.494(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.496(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
I1 C37 2.164(5) . ?
I2 C38 2.167(5) . ?
F1 C37 1.349(5) . ?
F2 C37 1.350(5) . ?
F3 C38 1.343(5) . ?
F4 C38 1.352(5) . ?
C37 C38 1.532(7) . ?
I3 C39B 2.179(7) . ?
I3 C39A 2.180(6) . ?
F5A C39A 1.337(6) . ?
F6A C39A 1.341(6) . ?
C39A C39A 1.511(13) 2_566 ?
F5B C39B 1.339(6) . ?
F6B C39B 1.338(7) . ?
C39B C39B 1.511(13) 2_566 ?
I4 C40A 2.174(6) . ?
I4 C40B 2.24(7) . ?
F7A C40A 1.345(5) . ?
F8A C40A 1.346(5) . ?
C40A C40A 1.508(11) 2_666 ?
F7B C40B 1.345(6) . ?
F8B C40B 1.346(6) . ?
C40B C40B 1.511(12) 2_666 ?
I5 C41A 2.168(5) . ?
I5 C41B 2.170(7) . ?
F9A C41A 1.353(5) . ?
F10A C41A 1.357(5) . ?
C41A C41A 1.502(11) 2_755 ?
F9B C41B 1.31(3) 2_755 ?
F10B C41B 1.355(6) . ?
C41B F9B 1.31(3) 2_755 ?
C41B C41B 1.502(12) 2_755 ?
I6A C42A 2.154(7) . ?
C42A F12A 1.350(5) . ?
C42A F11A 1.352(6) . ?
C42A C42A 1.533(14) 2_655 ?
I6B C42B 2.156(9) . ?
F11B C42B 1.351(7) . ?
F12B C42B 1.352(7) . ?
C42B C42B 1.534(14) 2_655 ?
O13 C43 1.396(7) . ?
O13 H13E 0.957(10) . ?
C43 C44 1.474(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
H1N1 N1 H2N1 109.4(9) . . ?
H1N1 N1 H3N1 109.5(9) . . ?
H2N1 N1 H3N1 109.5(9) . . ?
H1N1 N1 H4N1 109.5(9) . . ?
H2N1 N1 H4N1 109.4(9) . . ?
H3N1 N1 H4N1 109.5(9) . . ?
H1N1 N1 H5N1 160(5) . . ?
H2N1 N1 H5N1 51(5) . . ?
H3N1 N1 H5N1 80(6) . . ?
H4N1 N1 H5N1 82(6) . . ?
H1N1 N1 H6N1 51(5) . . ?
H2N1 N1 H6N1 59(5) . . ?
H3N1 N1 H6N1 121(9) . . ?
H4N1 N1 H6N1 129(9) . . ?
H5N1 N1 H6N1 109.6(9) . . ?
H1N1 N1 H7N1 81(6) . . ?
H2N1 N1 H7N1 130(9) . . ?
H3N1 N1 H7N1 29(6) . . ?
H4N1 N1 H7N1 113(9) . . ?
H5N1 N1 H7N1 109.5(9) . . ?
H6N1 N1 H7N1 109.4(9) . . ?
H1N1 N1 H8N1 81(6) . . ?
H2N1 N1 H8N1 121(9) . . ?
H3N1 N1 H8N1 122(9) . . ?
H4N1 N1 H8N1 29(6) . . ?
H5N1 N1 H8N1 109.5(9) . . ?
H6N1 N1 H8N1 109.4(9) . . ?
H7N1 N1 H8N1 109.5(9) . . ?
C2 O1 C3 112.4(4) . . ?
C4 O2 C5 111.5(4) . . ?
C9 O3 C8 110.8(4) . . ?
C11 O4 C10 113.8(4) . . ?
C14 O5 C15 111.1(3) . . ?
C17 O6 C16 112.1(3) . . ?
C1 N2 C12 109.9(4) . . ?
C1 N2 C13 108.5(4) . . ?
C12 N2 C13 108.3(4) . . ?
C18 N3 C6 109.7(4) . . ?
C18 N3 C7 110.0(4) . . ?
C6 N3 C7 110.0(4) . . ?
N2 C1 C2 114.6(4) . . ?
N2 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N2 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
O1 C2 C1 110.1(4) . . ?
O1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 C4 109.7(4) . . ?
O1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 109.5(4) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C6 109.9(4) . . ?
O2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C5 114.4(4) . . ?
N3 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 C8 114.2(4) . . ?
N3 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N3 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O3 C8 C7 110.6(4) . . ?
O3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O3 C9 C10 109.3(4) . . ?
O3 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O4 C10 C9 108.5(4) . . ?
O4 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O4 C11 C12 109.6(4) . . ?
O4 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O4 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C11 114.5(4) . . ?
N2 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 114.1(4) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 C13 109.8(4) . . ?
O5 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 C16 109.5(4) . . ?
O5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 C15 109.0(4) . . ?
O6 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O6 C17 C18 109.1(4) . . ?
O6 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O6 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N3 C18 C17 114.9(4) . . ?
N3 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
N3 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
H1N4 N4 H2N4 109.5(9) . . ?
H1N4 N4 H3N4 109.5(9) . . ?
H2N4 N4 H3N4 109.6(9) . . ?
H1N4 N4 H4N4 109.3(9) . . ?
H2N4 N4 H4N4 109.5(9) . . ?
H3N4 N4 H4N4 109.4(9) . . ?
H1N4 N4 H5N4 170(5) . . ?
H2N4 N4 H5N4 73(5) . . ?
H3N4 N4 H5N4 61(5) . . ?
H4N4 N4 H5N4 78(5) . . ?
H1N4 N4 H6N4 73(5) . . ?
H2N4 N4 H6N4 36(5) . . ?
H3N4 N4 H6N4 126(9) . . ?
H4N4 N4 H6N4 121(9) . . ?
H5N4 N4 H6N4 109.6(9) . . ?
H1N4 N4 H7N4 61(5) . . ?
H2N4 N4 H7N4 127(9) . . ?
H3N4 N4 H7N4 48(5) . . ?
H4N4 N4 H7N4 123(9) . . ?
H5N4 N4 H7N4 109.4(9) . . ?
H6N4 N4 H7N4 109.5(9) . . ?
H1N4 N4 H8N4 77(5) . . ?
H2N4 N4 H8N4 120(9) . . ?
H3N4 N4 H8N4 124(9) . . ?
H4N4 N4 H8N4 32(5) . . ?
H5N4 N4 H8N4 109.5(9) . . ?
H6N4 N4 H8N4 109.5(9) . . ?
H7N4 N4 H8N4 109.3(9) . . ?
C31 N5 C30 109.9(4) . . ?
C31 N5 C19 108.5(4) . . ?
C30 N5 C19 109.8(4) . . ?
C24 N6 C25 109.5(4) . . ?
C24 N6 C36 108.9(4) . . ?
C25 N6 C36 110.5(4) . . ?
C20 O7 C21 110.8(4) . . ?
C22 O8 C23 112.5(4) . . ?
C27 O9 C26 111.2(4) . . ?
C29 O10 C28 111.6(3) . . ?
C33 O11 C32 113.8(4) . . ?
C34 O12 C35 111.1(4) . . ?
N5 C19 C20 115.2(4) . . ?
N5 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
O7 C20 C19 109.7(4) . . ?
O7 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O7 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O7 C21 C22 109.5(4) . . ?
O7 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O7 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O8 C22 C21 109.5(4) . . ?
O8 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O8 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
O8 C23 C24 108.5(4) . . ?
O8 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O8 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N6 C24 C23 114.6(4) . . ?
N6 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N6 C25 C26 114.5(4) . . ?
N6 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N6 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
O9 C26 C25 109.7(4) . . ?
O9 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
O9 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O9 C27 C28 109.9(4) . . ?
O9 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O9 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O10 C28 C27 109.0(4) . . ?
O10 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O10 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O10 C29 C30 109.6(4) . . ?
O10 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O10 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N5 C30 C29 114.6(4) . . ?
N5 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
N5 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N5 C31 C32 114.2(4) . . ?
N5 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N5 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O11 C32 C31 108.6(4) . . ?
O11 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O11 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
O11 C33 C34 108.0(4) . . ?
O11 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O11 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O12 C34 C33 110.0(4) . . ?
O12 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
O12 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O12 C35 C36 110.8(4) . . ?
O12 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
O12 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N6 C36 C35 113.5(4) . . ?
N6 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
N6 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
F1 C37 F2 107.0(4) . . ?
F1 C37 C38 108.2(4) . . ?
F2 C37 C38 108.3(4) . . ?
F1 C37 I1 110.0(3) . . ?
F2 C37 I1 110.4(3) . . ?
C38 C37 I1 112.8(3) . . ?
F3 C38 F4 107.2(4) . . ?
F3 C38 C37 109.2(4) . . ?
F4 C38 C37 108.9(4) . . ?
F3 C38 I2 109.3(3) . . ?
F4 C38 I2 109.2(3) . . ?
C37 C38 I2 112.9(3) . . ?
C39B I3 C39A 5.4(9) . . ?
F5A C39A F6A 108.0(8) . . ?
F5A C39A C39A 109.4(10) . 2_566 ?
F6A C39A C39A 107.3(11) . 2_566 ?
F5A C39A I3 110.2(7) . . ?
F6A C39A I3 109.8(7) . . ?
C39A C39A I3 112.0(6) 2_566 . ?
F6B C39B F5B 107.4(14) . . ?
F6B C39B C39B 110(2) . 2_566 ?
F5B C39B C39B 109(2) . 2_566 ?
F6B C39B I3 109.1(15) . . ?
F5B C39B I3 109.7(14) . . ?
C39B C39B I3 112.1(7) 2_566 . ?
C40A I4 C40B 12.4(5) . . ?
F7A C40A F8A 108.0(5) . . ?
F7A C40A C40A 108.8(5) . 2_666 ?
F8A C40A C40A 107.4(5) . 2_666 ?
F7A C40A I4 109.9(3) . . ?
F8A C40A I4 109.2(3) . . ?
C40A C40A I4 113.3(5) 2_666 . ?
F7B C40B F8B 129(7) . . ?
F7B C40B C40B 104(4) . 2_666 ?
F8B C40B C40B 95(3) . 2_666 ?
F7B C40B I4 112(4) . . ?
F8B C40B I4 106(4) . . ?
C40B C40B I4 107(6) 2_666 . ?
C41A I5 C41B 18.3(6) . . ?
F9A C41A F10A 107.7(5) . . ?
F9A C41A C41A 107.4(5) . 2_755 ?
F10A C41A C41A 109.2(5) . 2_755 ?
F9A C41A I5 109.8(3) . . ?
F10A C41A I5 109.7(4) . . ?
C41A C41A I5 113.0(5) 2_755 . ?
F9B C41B F10B 115(2) 2_755 . ?
F9B C41B C41B 107(2) 2_755 2_755 ?
F10B C41B C41B 95(3) . 2_755 ?
F9B C41B I5 119.0(16) 2_755 . ?
F10B C41B I5 106(2) . . ?
C41B C41B I5 112.8(7) 2_755 . ?
F12A C42A F11A 107.5(6) . . ?
F12A C42A C42A 108.0(6) . 2_655 ?
F11A C42A C42A 107.5(6) . 2_655 ?
F12A C42A I6A 109.7(4) . . ?
F11A C42A I6A 110.0(4) . . ?
C42A C42A I6A 113.9(7) 2_655 . ?
F11B C42B F12B 109.4(19) . . ?
F11B C42B C42B 108(2) . 2_655 ?
F12B C42B C42B 101(2) . 2_655 ?
F11B C42B I6B 111.2(12) . . ?
F12B C42B I6B 113.5(15) . . ?
C42B C42B I6B 113.1(8) 2_655 . ?
C43 O13 H13E 95(4) . . ?
O13 C43 C44 112.3(6) . . ?
O13 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
O13 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C12 N2 C1 C2 163.2(4) . . . . ?
C13 N2 C1 C2 -78.5(5) . . . . ?
C3 O1 C2 C1 -177.8(4) . . . . ?
N2 C1 C2 O1 -67.9(5) . . . . ?
C2 O1 C3 C4 -176.9(4) . . . . ?
C5 O2 C4 C3 -178.6(4) . . . . ?
O1 C3 C4 O2 64.6(5) . . . . ?
C4 O2 C5 C6 -173.8(4) . . . . ?
C18 N3 C6 C5 163.6(4) . . . . ?
C7 N3 C6 C5 -75.2(5) . . . . ?
O2 C5 C6 N3 -67.9(6) . . . . ?
C18 N3 C7 C8 -74.0(5) . . . . ?
C6 N3 C7 C8 165.0(4) . . . . ?
C9 O3 C8 C7 179.5(4) . . . . ?
N3 C7 C8 O3 -75.5(5) . . . . ?
C8 O3 C9 C10 -175.5(4) . . . . ?
C11 O4 C10 C9 179.7(4) . . . . ?
O3 C9 C10 O4 61.9(5) . . . . ?
C10 O4 C11 C12 -165.0(4) . . . . ?
C1 N2 C12 C11 -76.5(5) . . . . ?
C13 N2 C12 C11 165.1(4) . . . . ?
O4 C11 C12 N2 -67.1(5) . . . . ?
C1 N2 C13 C14 164.9(4) . . . . ?
C12 N2 C13 C14 -75.8(5) . . . . ?
C15 O5 C14 C13 178.8(4) . . . . ?
N2 C13 C14 O5 -69.6(5) . . . . ?
C14 O5 C15 C16 -177.8(4) . . . . ?
C17 O6 C16 C15 -179.7(4) . . . . ?
O5 C15 C16 O6 65.8(5) . . . . ?
C16 O6 C17 C18 -171.0(4) . . . . ?
C6 N3 C18 C17 -77.1(5) . . . . ?
C7 N3 C18 C17 161.7(4) . . . . ?
O6 C17 C18 N3 -66.4(6) . . . . ?
C31 N5 C19 C20 -75.0(5) . . . . ?
C30 N5 C19 C20 165.0(4) . . . . ?
C21 O7 C20 C19 178.6(4) . . . . ?
N5 C19 C20 O7 -71.0(5) . . . . ?
C20 O7 C21 C22 -177.9(4) . . . . ?
C23 O8 C22 C21 -179.2(4) . . . . ?
O7 C21 C22 O8 64.8(5) . . . . ?
C22 O8 C23 C24 -169.6(4) . . . . ?
C25 N6 C24 C23 -78.7(5) . . . . ?
C36 N6 C24 C23 160.3(4) . . . . ?
O8 C23 C24 N6 -64.8(6) . . . . ?
C24 N6 C25 C26 164.8(4) . . . . ?
C36 N6 C25 C26 -75.2(5) . . . . ?
C27 O9 C26 C25 -174.3(4) . . . . ?
N6 C25 C26 O9 -69.4(6) . . . . ?
C26 O9 C27 C28 -177.0(4) . . . . ?
C29 O10 C28 C27 -176.8(4) . . . . ?
O9 C27 C28 O10 63.8(5) . . . . ?
C28 O10 C29 C30 -175.3(4) . . . . ?
C31 N5 C30 C29 163.8(4) . . . . ?
C19 N5 C30 C29 -77.0(5) . . . . ?
O10 C29 C30 N5 -67.8(5) . . . . ?
C30 N5 C31 C32 -75.1(5) . . . . ?
C19 N5 C31 C32 164.9(4) . . . . ?
C33 O11 C32 C31 -159.2(4) . . . . ?
N5 C31 C32 O11 -63.7(5) . . . . ?
C32 O11 C33 C34 174.1(4) . . . . ?
C35 O12 C34 C33 -174.0(4) . . . . ?
O11 C33 C34 O12 61.0(5) . . . . ?
C34 O12 C35 C36 178.6(4) . . . . ?
C24 N6 C36 C35 -75.9(5) . . . . ?
C25 N6 C36 C35 163.8(4) . . . . ?
O12 C35 C36 N6 -78.6(5) . . . . ?
F1 C37 C38 F3 -179.6(3) . . . . ?
F2 C37 C38 F3 64.7(5) . . . . ?
I1 C37 C38 F3 -57.7(4) . . . . ?
F1 C37 C38 F4 -62.9(5) . . . . ?
F2 C37 C38 F4 -178.6(3) . . . . ?
I1 C37 C38 F4 59.0(4) . . . . ?
F1 C37 C38 I2 58.6(4) . . . . ?
F2 C37 C38 I2 -57.1(4) . . . . ?
I1 C37 C38 I2 -179.59(19) . . . . ?
C39B I3 C39A F5A -41.6(13) . . . . ?
C39B I3 C39A F6A -160.4(13) . . . . ?
C39B I3 C39A C39A 80.5(18) . . . 2_566 ?
C39A I3 C39B F6B 158(2) . . . . ?
C39A I3 C39B F5B 40.4(19) . . . . ?
C39A I3 C39B C39B -80.6(18) . . . 2_566 ?
C40B I4 C40A F7A 51(3) . . . . ?
C40B I4 C40A F8A 170(3) . . . . ?
C40B I4 C40A C40A -71(3) . . . 2_666 ?
C40A I4 C40B F7B -49(4) . . . . ?
C40A I4 C40B F8B 165(5) . . . . ?
C40A I4 C40B C40B 65(3) . . . 2_666 ?
C41B I5 C41A F9A 174.9(16) . . . . ?
C41B I5 C41A F10A -67.0(18) . . . . ?
C41B I5 C41A C41A 55.0(14) . . . 2_755 ?
C41A I5 C41B F9B 179(3) . . . 2_755 ?
C41A I5 C41B F10B 47(2) . . . . ?
C41A I5 C41B C41B -55.0(15) . . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.807
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.160
####################################################################### 
# 
# 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_vkb50
_database_code_depnum_ccdc_archive 'CCDC 1505932'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H40 N3 O6 1+,2(C4 F8 I2), I 1-'
_chemical_formula_sum            'C26 H40 F16 I5 N3 O6'
_chemical_formula_weight         1429.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   14.369(3)
_cell_length_b                   23.356(4)
_cell_length_c                   13.780(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.557(12)
_cell_angle_gamma                90.00
_cell_volume                     4610.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      32.56
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_max          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.2235
_exptl_absorpt_correction_T_max  0.3204

_exptl_special_details           
; 
The material diffracts very poorly at room temperature. It presents a
second order phase transition from monoclinic C2m to triclinic P-1. 
The accurate phase tansition temperature was not established because
it do not imply large intensities variation in a short temperature interval
or strong variations of the cell parameters.
At 100 K the transition is probably complete and the crystal is completely
twinned. At this point the diffraction pattern is very bad and difficult to
intergrate. Our choose was to collect data at an intermediate temperature
where, also if the phase transition was yet happened, the lattice was
integrable with a single monoclinic cell and contemporarely the diffraction
pattern gave significant intensities over 2τ=60. 
The temperature was controlled by a Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            45579
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         32.03
_reflns_number_total             8224
_reflns_number_gt                6428
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
The structure refinement was extremely difficult beacause of the unusual
disorder of the diiodooctafluorobutane molecule containing the atoms C12, C13,
C14, C15 and related I and F atoms. Our interpretation of the disorder involves
three molecular models called A,B and C.  A is the most populated model, C
the less one. The model B is incompatible with itself, in the sense that
F12B interferes strongly with F12B(-x,y,1-z) and F12B(-x,1-y,1-z), being
the respective distances 1.00 and 1.11 Å. These means that if B is placed
in x,y,z, only A or C may be in -X,y,1-z or -x,1-y,1-z (note that this implies
the loss of the monoclinic symmetry).
The disorder of the first diiodooctafluorobutane was much more easy to
interpretate and to refine; two models were used with complementar population 
factors (0.628/0.372). 
Obviously the refinement of both the diiodooctafluorobutane molecules required
a lot of strong restraints both on geometric parameters and ADPs (see the input
instructions for SHELXL in _iucr_refine_instructions_details)
The H atoms of ammonium cation were calculated minimizing the distances 
H(N1)...N2, H(N1)...O1, H(N1)...O2 and H(N1)...O3 and refined imposing geometric
restraints.
At the end of the refinement, the second term of the weighting scheme remain
quite high, an indication that our interpretation of the disorder is only a
first approximation of the reality. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+20.8360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     535
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.63544(2) 0.5000 0.75045(2) 0.03184(7) Uani 1 2 d S . .
N1 N 0.5000 0.76768(15) 1.0000 0.0247(6) Uani 1 2 d SD . .
H1N H 0.513(3) 0.7680(15) 0.9338(12) 0.037 Uiso 0.50 1 d PD . .
H2N H 0.548(3) 0.787(2) 1.038(3) 0.037 Uiso 0.50 1 d PD . .
H3N H 0.442(2) 0.786(2) 1.007(3) 0.037 Uiso 0.50 1 d PD . .
H4N H 0.496(4) 0.7293(7) 1.022(3) 0.037 Uiso 0.50 1 d PD . .
O1 O 0.34880(16) 0.81459(10) 0.86552(18) 0.0379(5) Uani 1 1 d . . .
O2 O 0.66012(15) 0.82825(11) 0.93223(19) 0.0413(6) Uani 1 1 d . . .
O3 O 0.53126(15) 0.65718(9) 0.90584(15) 0.0295(4) Uani 1 1 d . . .
N2 N 0.5304(2) 0.76792(11) 0.79120(19) 0.0345(6) Uani 1 1 d . . .
C1 C 0.4408(3) 0.78365(15) 0.7373(2) 0.0449(9) Uani 1 1 d . . .
H1A H 0.3988 0.7500 0.7350 0.054 Uiso 1 1 calc R . .
H1B H 0.4527 0.7935 0.6695 0.054 Uiso 1 1 calc R . .
C2 C 0.3916(3) 0.83361(15) 0.7815(3) 0.0404(8) Uani 1 1 d . . .
H2A H 0.4372 0.8643 0.7998 0.049 Uiso 1 1 calc R . .
H2B H 0.3436 0.8494 0.7333 0.049 Uiso 1 1 calc R . .
C3 C 0.2989(3) 0.86023(17) 0.9079(3) 0.0491(10) Uani 1 1 d . . .
H3A H 0.2464 0.8728 0.8620 0.059 Uiso 1 1 calc R . .
H3B H 0.3410 0.8933 0.9218 0.059 Uiso 1 1 calc R . .
C4 C 0.2626(2) 0.83959(18) 0.9997(3) 0.0506(10) Uani 1 1 d . . .
H4A H 0.2218 0.8691 1.0260 0.061 Uiso 1 1 calc R . .
H4B H 0.2254 0.8043 0.9872 0.061 Uiso 1 1 calc R . .
C5 C 0.6022(3) 0.80945(16) 0.7684(3) 0.0465(10) Uani 1 1 d . . .
H5A H 0.5745 0.8483 0.7665 0.056 Uiso 1 1 calc R . .
H5B H 0.6221 0.8010 0.7028 0.056 Uiso 1 1 calc R . .
C6 C 0.6867(3) 0.80928(16) 0.8400(3) 0.0482(10) Uani 1 1 d . . .
H6A H 0.7130 0.7701 0.8460 0.058 Uiso 1 1 calc R . .
H6B H 0.7351 0.8350 0.8171 0.058 Uiso 1 1 calc R . .
C7 C 0.5583(3) 0.71001(14) 0.7613(2) 0.0397(8) Uani 1 1 d . . .
H7A H 0.6257 0.7050 0.7804 0.048 Uiso 1 1 calc R . .
H7B H 0.5497 0.7076 0.6894 0.048 Uiso 1 1 calc R . .
C8 C 0.5058(3) 0.66108(14) 0.8035(2) 0.0368(7) Uani 1 1 d . . .
H8A H 0.4377 0.6676 0.7921 0.044 Uiso 1 1 calc R . .
H8B H 0.5211 0.6248 0.7713 0.044 Uiso 1 1 calc R . .
C9 C 0.4900(2) 0.60799(13) 0.9460(2) 0.0299(6) Uani 1 1 d . . .
H9A H 0.5157 0.5729 0.9181 0.036 Uiso 1 1 calc R . .
H9B H 0.4217 0.6084 0.9294 0.036 Uiso 1 1 calc R . .
I2A I 0.65377(11) 0.39332(6) 0.57543(10) 0.03217(18) Uani 0.628(3) 1 d PD A 1
F1A F 0.6739(8) 0.3314(4) 0.3937(4) 0.057(3) Uani 0.628(3) 1 d PD A 1
F2A F 0.5825(3) 0.28784(16) 0.4871(3) 0.0496(10) Uani 0.628(3) 1 d PD A 1
F3A F 0.8251(2) 0.30928(14) 0.5167(2) 0.0397(8) Uani 0.628(3) 1 d PD A 1
F4A F 0.741(2) 0.269(2) 0.6198(11) 0.034(2) Uani 0.628(3) 1 d PD A 1
C10A C 0.6627(4) 0.3175(2) 0.4868(3) 0.0387(10) Uani 0.628(3) 1 d PD A 1
C11A C 0.7449(5) 0.2801(3) 0.5243(8) 0.0306(12) Uani 0.628(3) 1 d PD . 1
I2B I 0.67608(14) 0.40044(9) 0.57690(18) 0.03217(18) Uani 0.372(3) 1 d PD A 2
F1B F 0.6997(15) 0.3401(9) 0.3952(6) 0.057(3) Uani 0.372(3) 1 d PD A 2
F2B F 0.8287(4) 0.3460(3) 0.4862(5) 0.0539(18) Uani 0.372(3) 1 d PD A 2
F3B F 0.6301(4) 0.2626(3) 0.5112(4) 0.0381(13) Uani 0.372(3) 1 d PD A 2
F4B F 0.744(4) 0.273(4) 0.623(2) 0.034(2) Uani 0.372(3) 1 d PD A 2
C10B C 0.7365(5) 0.3360(3) 0.4879(5) 0.0387(10) Uani 0.372(3) 1 d PD A 2
C11B C 0.7225(6) 0.2739(5) 0.5255(15) 0.0306(12) Uani 0.372(3) 1 d PD . 2
I3A I 0.3873(5) 0.5000 0.7046(5) 0.0404(8) Uani 0.4339(13) 2 d SPD . 1
I4A I -0.13194(5) 0.5000 0.78962(6) 0.0332(2) Uani 0.4339(13) 2 d SPD . 1
F5A F 0.2197(9) 0.5693(5) 0.6539(13) 0.053(4) Uani 0.2170(6) 1 d PDU . 1
F6A F 0.2069(8) 0.4837(6) 0.5935(9) 0.038(3) Uani 0.2170(6) 1 d PDU . 1
F7A F 0.2035(15) 0.4497(5) 0.8025(14) 0.037(3) Uani 0.2170(6) 1 d PDU . 1
F8A F 0.212(2) 0.5401(7) 0.8350(16) 0.045(4) Uani 0.2170(6) 1 d PDU . 1
F9A F 0.0498(8) 0.4535(2) 0.6853(6) 0.0387(18) Uani 0.4339(13) 1 d PDU . 1
F11A F 0.0401(3) 0.54653(18) 0.8853(4) 0.0441(11) Uani 0.4339(13) 1 d PDU . 1
C12A C 0.2385(8) 0.5140(5) 0.6737(9) 0.038(3) Uani 0.2170(6) 1 d PDU . 1
C13A C 0.1798(8) 0.5000 0.7599(11) 0.038(2) Uani 0.4339(13) 2 d SPDU . 1
C14A C 0.0726(7) 0.5000 0.7393(7) 0.028(2) Uani 0.4339(13) 2 d SPDU . 1
C15A C 0.0173(6) 0.5000 0.8303(7) 0.036(2) Uani 0.4339(13) 2 d SPDU . 1
I3B I 0.3994(6) 0.5000 0.7130(16) 0.0429(16) Uani 0.328(5) 2 d SPD . 2
I4B I -0.13472(14) 0.5000 0.6621(2) 0.0481(5) Uani 0.328(5) 2 d SPD . 2
F5B F 0.2407(19) 0.4608(9) 0.832(2) 0.048(5) Uani 0.164(2) 1 d PDU . 2
F6B F 0.238(2) 0.5531(5) 0.796(2) 0.054(5) Uani 0.164(2) 1 d PDU . 2
F7B F 0.2004(12) 0.5348(6) 0.6131(13) 0.039(3) Uani 0.164(2) 1 d PDU . 2
F8B F 0.1972(12) 0.4404(6) 0.6378(16) 0.039(3) Uani 0.164(2) 1 d PDU . 2
F9B F 0.0647(11) 0.4654(7) 0.7715(12) 0.038(3) Uani 0.164(2) 1 d PDU . 2
F10B F 0.059(2) 0.5544(5) 0.7130(19) 0.042(4) Uani 0.164(2) 1 d PDU . 2
F11B F 0.0153(9) 0.4230(5) 0.5985(11) 0.046(3) Uani 0.164(2) 1 d PDU . 2
F12B F 0.0157(8) 0.5101(6) 0.5338(9) 0.046(4) Uani 0.164(2) 1 d PDU . 2
C12B C 0.2547(9) 0.5000 0.7627(10) 0.046(3) Uani 0.328(5) 2 d SPDU . 2
C13B C 0.1816(8) 0.4924(8) 0.6752(10) 0.040(3) Uani 0.164(2) 1 d PDU . 2
C14B C 0.0796(9) 0.5000 0.6967(10) 0.038(3) Uani 0.328(5) 2 d SPDU . 2
C15B C 0.0072(10) 0.4794(5) 0.6151(10) 0.040(3) Uani 0.164(2) 1 d PDU . 2
I3C I 0.3948(9) 0.5000 0.7303(14) 0.0357(16) Uani 0.238(5) 2 d SPD . 3
I4C I -0.1213(2) 0.5000 0.7058(6) 0.0530(14) Uani 0.238(5) 2 d SPD . 3
F5C F 0.2296(16) 0.5749(9) 0.697(2) 0.049(5) Uani 0.119(2) 1 d PDU . 3
F6C F 0.2195(17) 0.5000 0.603(2) 0.056(6) Uani 0.238(5) 2 d SPDU . 3
F7C F 0.2136(17) 0.5713(8) 0.7399(18) 0.051(5) Uani 0.119(2) 1 d PDU . 3
F8C F 0.2407(12) 0.5000 0.8439(14) 0.066(4) Uani 0.238(5) 2 d SPDU . 3
F9C F 0.0749(10) 0.5464(5) 0.8149(15) 0.071(4) Uani 0.238(5) 1 d PU . 3
F11C F 0.0451(19) 0.5526(13) 0.631(3) 0.072(5) Uani 0.119(2) 1 d PDU . 3
F12C F 0.0403(16) 0.4609(11) 0.605(2) 0.072(5) Uani 0.119(2) 1 d PDU . 3
C12C C 0.2496(19) 0.5192(9) 0.6915(19) 0.051(5) Uani 0.119(2) 1 d PDU . 3
C13C C 0.193(2) 0.4874(19) 0.765(4) 0.059(5) Uani 0.119(2) 1 d PDU . 3
C14C C 0.088(2) 0.5000 0.767(2) 0.063(5) Uani 0.238(5) 2 d SPDU . 3
C15C C 0.0229(16) 0.5000 0.672(2) 0.068(5) Uani 0.238(5) 2 d SPDU . 3


_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
N1 H1N 0.945(10) . ?
N1 H2N 0.949(9) . ?
N1 H3N 0.947(10) . ?
N1 H4N 0.950(9) . ?
O1 C2 1.424(5) . ?
O1 C3 1.435(4) . ?
O2 C4 1.421(5) 6_657 ?
O2 C6 1.426(5) . ?
O3 C9 1.424(4) . ?
O3 C8 1.431(4) . ?
N2 C5 1.469(5) . ?
N2 C7 1.479(4) . ?
N2 C1 1.481(5) . ?
C1 C2 1.516(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.487(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.421(5) 6_657 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C9 1.494(6) 6_657 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
I2A C10A 2.160(5) . ?
F1A C10A 1.345(6) . ?
F2A C10A 1.346(5) . ?
F3A C11A 1.351(6) . ?
F4A C11A 1.348(6) . ?
C10A C11A 1.526(11) . ?
C11A C11A 1.568(7) 7_656 ?
I2B C10B 2.167(6) . ?
F1B C10B 1.346(7) . ?
F2B C10B 1.347(7) . ?
F3B C11B 1.352(8) . ?
F4B C11B 1.348(7) . ?
C10B C11B 1.56(2) . ?
C11B C11B 1.568(8) 7_656 ?
I3A C12A 2.172(10) 2_565 ?
I3A C12A 2.172(10) . ?
I4A C15A 2.173(9) . ?
F5A C12A 1.345(9) . ?
F5A F6A 1.50(3) 2_565 ?
F6A F6A 0.76(3) 2_565 ?
F6A C12A 1.162(12) 2_565 ?
F6A C12A 1.358(9) . ?
F6A F5A 1.50(3) 2_565 ?
F7A F8A 0.51(3) 2_565 ?
F7A C13A 1.345(9) . ?
F8A F7A 0.51(3) 2_565 ?
F8A C13A 1.45(3) . ?
F9A C14A 1.343(7) . ?
F11A C15A 1.350(6) . ?
C12A C12A 0.65(2) 2_565 ?
C12A F6A 1.162(12) 2_565 ?
C12A C13A 1.545(9) . ?
C13A F7A 1.345(9) 2_565 ?
C13A F8A 1.45(3) 2_565 ?
C13A C14A 1.544(9) . ?
C13A C12A 1.545(9) 2_565 ?
C14A F9A 1.343(7) 2_565 ?
C14A C15A 1.538(9) . ?
C15A F11A 1.350(6) 2_565 ?
I3B C12B 2.241(14) . ?
I4B C15B 2.240(14) 2_565 ?
I4B C15B 2.240(14) . ?
F5B F6B 0.59(4) 2_565 ?
F5B C12B 1.347(10) . ?
F6B F5B 0.59(4) 2_565 ?
F6B C12B 1.351(10) . ?
F7B F8B 0.68(2) 2_565 ?
F7B C13B 1.12(2) 2_565 ?
F7B C13B 1.350(9) . ?
F7B F7B 1.62(3) 2_565 ?
F8B F7B 0.68(2) 2_565 ?
F8B C13B 1.345(10) . ?
F8B C13B 1.67(3) 2_565 ?
F9B F10B 0.93(3) 2_565 ?
F9B C14B 1.340(9) . ?
F9B F9B 1.61(3) 2_565 ?
F10B F9B 0.93(3) 2_565 ?
F10B C14B 1.328(9) . ?
F10B C15B 1.69(3) 2_565 ?
F10B F11B 1.73(3) 2_565 ?
F11B C15B 1.343(9) . ?
F11B F10B 1.73(3) 2_565 ?
F12B F12B 0.47(3) 2_565 ?
F12B F12B 1.00(2) 6_556 ?
F12B F12B 1.11(3) 5_566 ?
F12B C15B 1.163(14) 2_565 ?
F12B C15B 1.344(9) . ?
C12B F5B 1.347(10) 2_565 ?
C12B F6B 1.351(10) 2_565 ?
C12B C13B 1.545(9) 2_565 ?
C12B C13B 1.545(9) . ?
C13B C13B 0.36(4) 2_565 ?
C13B F7B 1.12(2) 2_565 ?
C13B C14B 1.529(9) . ?
C13B F8B 1.67(3) 2_565 ?
C14B F10B 1.328(9) 2_565 ?
C14B F9B 1.340(9) 2_565 ?
C14B C13B 1.529(9) 2_565 ?
C14B C15B 1.546(9) 2_565 ?
C14B C15B 1.546(9) . ?
C15B C15B 0.96(3) 2_565 ?
C15B F12B 1.163(14) 2_565 ?
C15B F10B 1.69(3) 2_565 ?
I3C C12C 2.16(2) 2_565 ?
I3C C12C 2.16(2) . ?
I4C C15C 2.16(2) . ?
F5C F7C 0.66(3) . ?
F5C C12C 1.336(10) . ?
F5C C13C 1.83(6) 2_565 ?
F6C C12C 1.341(10) . ?
F6C C12C 1.341(10) 2_565 ?
F7C C13C 1.45(5) 2_565 ?
F7C C12C 1.50(3) . ?
F8C C13C 1.28(6) . ?
F8C C13C 1.28(6) 2_565 ?
F9C C14C 1.29(2) . ?
F11C F12C 0.48(6) 2_565 ?
F11C C15C 1.40(4) . ?
F12C F11C 0.48(6) 2_565 ?
F12C C15C 1.338(10) . ?
C12C C12C 0.90(4) 2_565 ?
C12C C13C 1.36(3) 2_565 ?
C12C C13C 1.539(10) . ?
C13C C13C 0.59(9) 2_565 ?
C13C C12C 1.36(3) 2_565 ?
C13C F7C 1.45(5) 2_565 ?
C13C C14C 1.544(10) . ?
C13C F5C 1.83(6) 2_565 ?
C14C F9C 1.29(2) 2_565 ?
C14C C15C 1.541(10) . ?
C14C C13C 1.544(10) 2_565 ?
C15C F12C 1.338(10) 2_565 ?
C15C F11C 1.40(4) 2_565 ?

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
H1N N1 H2N 110.1(16) . . ?
H1N N1 H3N 109.8(16) . . ?
H2N N1 H3N 109.0(15) . . ?
H1N N1 H4N 109.6(16) . . ?
H2N N1 H4N 109.2(16) . . ?
H3N N1 H4N 109.1(15) . . ?
C2 O1 C3 111.2(3) . . ?
C4 O2 C6 113.3(3) 6_657 . ?
C9 O3 C8 110.6(2) . . ?
C5 N2 C7 109.5(3) . . ?
C5 N2 C1 109.1(3) . . ?
C7 N2 C1 109.4(3) . . ?
N2 C1 C2 113.8(3) . . ?
N2 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 C1 109.4(3) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 109.1(3) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 108.2(3) 6_657 . ?
O2 C4 H4A 110.1 6_657 . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 6_657 . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N2 C5 C6 113.8(3) . . ?
N2 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O2 C6 C5 108.9(3) . . ?
O2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C8 115.5(3) . . ?
N2 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 C7 109.3(3) . . ?
O3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O3 C9 C9 109.5(2) . 6_657 ?
O3 C9 H9A 109.8 . . ?
C9 C9 H9A 109.8 6_657 . ?
O3 C9 H9B 109.8 . . ?
C9 C9 H9B 109.8 6_657 . ?
H9A C9 H9B 108.2 . . ?
F1A C10A F2A 107.1(6) . . ?
F1A C10A C11A 108.3(6) . . ?
F2A C10A C11A 110.1(4) . . ?
F1A C10A I2A 111.0(5) . . ?
F2A C10A I2A 109.3(3) . . ?
C11A C10A I2A 111.0(4) . . ?
F4A C11A F3A 106.2(10) . . ?
F4A C11A C10A 111(2) . . ?
F3A C11A C10A 109.0(7) . . ?
F4A C11A C11A 105(3) . 7_656 ?
F3A C11A C11A 108.0(5) . 7_656 ?
C10A C11A C11A 117.7(10) . 7_656 ?
F1B C10B F2B 106.5(11) . . ?
F1B C10B C11B 109.3(12) . . ?
F2B C10B C11B 108.7(6) . . ?
F1B C10B I2B 110.0(8) . . ?
F2B C10B I2B 109.1(5) . . ?
C11B C10B I2B 112.9(6) . . ?
F4B C11B F3B 106.4(14) . . ?
F4B C11B C10B 109(4) . . ?
F3B C11B C10B 106.5(11) . . ?
F4B C11B C11B 111(6) . 7_656 ?
F3B C11B C11B 108.6(8) . 7_656 ?
C10B C11B C11B 115.6(19) . 7_656 ?
C12A I3A C12A 17.3(6) 2_565 . ?
C12A F5A F6A 47.9(7) . 2_565 ?
F6A F6A C12A 87.3(11) 2_565 2_565 ?
F6A F6A C12A 58.7(7) 2_565 . ?
C12A F6A C12A 28.6(12) 2_565 . ?
F6A F6A F5A 145.9(7) 2_565 2_565 ?
C12A F6A F5A 59.2(10) 2_565 2_565 ?
C12A F6A F5A 87.7(11) . 2_565 ?
F8A F7A C13A 91(3) 2_565 . ?
F7A F8A C13A 69(3) 2_565 . ?
C12A C12A F6A 92.7(11) 2_565 2_565 ?
C12A C12A F5A 164.1(7) 2_565 . ?
F6A C12A F5A 72.9(14) 2_565 . ?
C12A C12A F6A 58.7(7) 2_565 . ?
F6A C12A F6A 34.0(14) 2_565 . ?
F5A C12A F6A 106.6(10) . . ?
C12A C12A C13A 77.8(5) 2_565 . ?
F6A C12A C13A 123.0(12) 2_565 . ?
F5A C12A C13A 104.2(11) . . ?
F6A C12A C13A 110.4(11) . . ?
C12A C12A I3A 81.4(3) 2_565 . ?
F6A C12A I3A 119.9(9) 2_565 . ?
F5A C12A I3A 111.3(7) . . ?
F6A C12A I3A 110.0(7) . . ?
C13A C12A I3A 114.0(8) . . ?
F7A C13A F7A 121.7(18) 2_565 . ?
F7A C13A F8A 20.8(12) 2_565 . ?
F7A C13A F8A 101.4(14) . . ?
F7A C13A F8A 101.4(14) 2_565 2_565 ?
F7A C13A F8A 20.8(12) . 2_565 ?
F8A C13A F8A 80.8(18) . 2_565 ?
F7A C13A C14A 107.1(10) 2_565 . ?
F7A C13A C14A 107.1(10) . . ?
F8A C13A C14A 113.1(13) . . ?
F8A C13A C14A 113.1(13) 2_565 . ?
F7A C13A C12A 112.7(13) 2_565 2_565 ?
F7A C13A C12A 91.0(12) . 2_565 ?
F8A C13A C12A 121.5(14) . 2_565 ?
F8A C13A C12A 104.4(12) 2_565 2_565 ?
C14A C13A C12A 117.1(11) . 2_565 ?
F7A C13A C12A 91.0(12) 2_565 . ?
F7A C13A C12A 112.7(13) . . ?
F8A C13A C12A 104.4(12) . . ?
F8A C13A C12A 121.5(14) 2_565 . ?
C14A C13A C12A 117.1(11) . . ?
C12A C13A C12A 24.3(9) 2_565 . ?
F9A C14A F9A 108.0(9) . 2_565 ?
F9A C14A C15A 109.4(7) . . ?
F9A C14A C15A 109.4(7) 2_565 . ?
F9A C14A C13A 107.3(8) . . ?
F9A C14A C13A 107.3(8) 2_565 . ?
C15A C14A C13A 115.0(9) . . ?
F11A C15A F11A 107.2(8) . 2_565 ?
F11A C15A C14A 109.8(5) . . ?
F11A C15A C14A 109.8(5) 2_565 . ?
F11A C15A I4A 109.6(4) . . ?
F11A C15A I4A 109.6(4) 2_565 . ?
C14A C15A I4A 110.7(6) . . ?
C15B I4B C15B 24.8(7) 2_565 . ?
F6B F5B C12B 77.8(16) 2_565 . ?
F5B F6B C12B 77.0(17) 2_565 . ?
F8B F7B C13B 94(2) 2_565 2_565 ?
F8B F7B C13B 107(3) 2_565 . ?
C13B F7B C13B 12.6(14) 2_565 . ?
F8B F7B F7B 149(3) 2_565 2_565 ?
C13B F7B F7B 55.4(12) 2_565 2_565 ?
C13B F7B F7B 42.8(9) . 2_565 ?
F7B F8B C13B 55.8(19) 2_565 . ?
F7B F8B C13B 51(2) 2_565 2_565 ?
C13B F8B C13B 5.3(6) . 2_565 ?
F10B F9B C14B 68.9(9) 2_565 . ?
F10B F9B F9B 120.0(11) 2_565 2_565 ?
C14B F9B F9B 53.0(8) . 2_565 ?
F9B F10B C14B 70.3(11) 2_565 . ?
F9B F10B C15B 118(2) 2_565 2_565 ?
C14B F10B C15B 60.4(9) . 2_565 ?
F9B F10B F11B 160(3) 2_565 2_565 ?
C14B F10B F11B 101.9(15) . 2_565 ?
C15B F10B F11B 46.2(8) 2_565 2_565 ?
C15B F11B F10B 65.0(9) . 2_565 ?
F12B F12B F12B 89.989(8) 2_565 6_556 ?
F12B F12B F12B 64.8(14) 2_565 5_566 ?
F12B F12B F12B 25.2(14) 6_556 5_566 ?
F12B F12B C15B 102.2(11) 2_565 2_565 ?
F12B F12B C15B 145.3(19) 6_556 2_565 ?
F12B F12B C15B 146.5(19) 5_566 2_565 ?
F12B F12B C15B 57.7(8) 2_565 . ?
F12B F12B C15B 135.4(13) 6_556 . ?
F12B F12B C15B 114.6(18) 5_566 . ?
C15B F12B C15B 44.4(13) 2_565 . ?
F5B C12B F5B 86(2) . 2_565 ?
F5B C12B F6B 110.1(15) . . ?
F5B C12B F6B 25.3(19) 2_565 . ?
F5B C12B F6B 25.3(19) . 2_565 ?
F5B C12B F6B 110.1(15) 2_565 2_565 ?
F6B C12B F6B 133(2) . 2_565 ?
F5B C12B C13B 120.0(16) . 2_565 ?
F5B C12B C13B 110.0(16) 2_565 2_565 ?
F6B C12B C13B 91.6(16) . 2_565 ?
F6B C12B C13B 103.9(17) 2_565 2_565 ?
F5B C12B C13B 110.0(16) . . ?
F5B C12B C13B 120.0(16) 2_565 . ?
F6B C12B C13B 103.9(17) . . ?
F6B C12B C13B 91.6(16) 2_565 . ?
C13B C12B C13B 13.3(13) 2_565 . ?
F5B C12B I3B 114.2(14) . . ?
F5B C12B I3B 114.2(14) 2_565 . ?
F6B C12B I3B 107.6(13) . . ?
F6B C12B I3B 107.6(13) 2_565 . ?
C13B C12B I3B 110.5(10) 2_565 . ?
C13B C12B I3B 110.5(10) . . ?
C13B C13B F7B 124.6(12) 2_565 2_565 ?
C13B C13B F8B 154.6(11) 2_565 . ?
F7B C13B F8B 30.1(12) 2_565 . ?
C13B C13B F7B 42.8(9) 2_565 . ?
F7B C13B F7B 81.8(16) 2_565 . ?
F8B C13B F7B 111.9(13) . . ?
C13B C13B C14B 83.3(7) 2_565 . ?
F7B C13B C14B 120.6(15) 2_565 . ?
F8B C13B C14B 111.7(13) . . ?
F7B C13B C14B 106.2(13) . . ?
C13B C13B C12B 83.4(7) 2_565 . ?
F7B C13B C12B 118.3(14) 2_565 . ?
F8B C13B C12B 106.3(12) . . ?
F7B C13B C12B 104.6(13) . . ?
C14B C13B C12B 116.0(12) . . ?
C13B C13B F8B 20.2(8) 2_565 2_565 ?
F7B C13B F8B 104.5(15) 2_565 2_565 ?
F8B C13B F8B 134.4(18) . 2_565 ?
F7B C13B F8B 22.8(11) . 2_565 ?
C14B C13B F8B 95.9(10) . 2_565 ?
C12B C13B F8B 91.9(10) . 2_565 ?
F10B C14B F10B 146(3) . 2_565 ?
F10B C14B F9B 40.7(13) . 2_565 ?
F10B C14B F9B 113.3(15) 2_565 2_565 ?
F10B C14B F9B 113.3(15) . . ?
F10B C14B F9B 40.7(13) 2_565 . ?
F9B C14B F9B 74.1(17) 2_565 . ?
F10B C14B C13B 111.9(16) . . ?
F10B C14B C13B 98.6(16) 2_565 . ?
F9B C14B C13B 115.7(12) 2_565 . ?
F9B C14B C13B 107.0(11) . . ?
F10B C14B C13B 98.6(16) . 2_565 ?
F10B C14B C13B 111.9(16) 2_565 2_565 ?
F9B C14B C13B 107.0(11) 2_565 2_565 ?
F9B C14B C13B 115.7(12) . 2_565 ?
C13B C14B C13B 13.4(13) . 2_565 ?
F10B C14B C15B 71.3(13) . 2_565 ?
F10B C14B C15B 106.0(15) 2_565 2_565 ?
F9B C14B C15B 103.4(10) 2_565 2_565 ?
F9B C14B C15B 127.4(12) . 2_565 ?
C13B C14B C15B 119.7(12) . 2_565 ?
C13B C14B C15B 115.1(11) 2_565 2_565 ?
F10B C14B C15B 106.0(15) . . ?
F10B C14B C15B 71.3(13) 2_565 . ?
F9B C14B C15B 127.4(12) 2_565 . ?
F9B C14B C15B 103.4(10) . . ?
C13B C14B C15B 115.0(11) . . ?
C13B C14B C15B 119.7(12) 2_565 . ?
C15B C14B C15B 36.3(10) 2_565 . ?
C15B C15B F12B 77.8(11) 2_565 2_565 ?
C15B C15B F11B 168.6(9) 2_565 . ?
F12B C15B F11B 91.4(13) 2_565 . ?
C15B C15B F12B 57.7(8) 2_565 . ?
F12B C15B F12B 20.1(14) 2_565 . ?
F11B C15B F12B 111.5(12) . . ?
C15B C15B C14B 71.9(5) 2_565 . ?
F12B C15B C14B 121.2(14) 2_565 . ?
F11B C15B C14B 111.5(10) . . ?
F12B C15B C14B 109.8(11) . . ?
C15B C15B F10B 118.0(6) 2_565 2_565 ?
F12B C15B F10B 142.7(17) 2_565 2_565 ?
F11B C15B F10B 68.8(10) . 2_565 ?
F12B C15B F10B 148.6(15) . 2_565 ?
C14B C15B F10B 48.3(6) . 2_565 ?
C15B C15B I4B 77.6(3) 2_565 . ?
F12B C15B I4B 113.6(11) 2_565 . ?
F11B C15B I4B 110.7(10) . . ?
F12B C15B I4B 105.7(9) . . ?
C14B C15B I4B 107.4(8) . . ?
F10B C15B I4B 103.0(12) 2_565 . ?
C12C I3C C12C 23.9(12) 2_565 . ?
F7C F5C C12C 91(3) . . ?
F7C F5C C13C 46(3) . 2_565 ?
C12C F5C C13C 47.7(11) . 2_565 ?
C12C F6C C12C 39.0(19) . 2_565 ?
F5C F7C C13C 115(4) . 2_565 ?
F5C F7C C12C 63(3) . . ?
C13C F7C C12C 54.8(9) 2_565 . ?
C13C F8C C13C 27(4) . 2_565 ?
F12C F11C C15C 73(4) 2_565 . ?
F11C F12C C15C 87(5) 2_565 . ?
C12C C12C F5C 166.9(16) 2_565 . ?
C12C C12C F6C 70.5(9) 2_565 . ?
F5C C12C F6C 108.8(14) . . ?
C12C C12C C13C 84(2) 2_565 2_565 ?
F5C C12C C13C 86(3) . 2_565 ?
F6C C12C C13C 118(3) . 2_565 ?
C12C C12C F7C 144.2(14) 2_565 . ?
F5C C12C F7C 26.0(14) . . ?
F6C C12C F7C 125.4(17) . . ?
C13C C12C F7C 60.7(19) 2_565 . ?
C12C C12C C13C 61.2(19) 2_565 . ?
F5C C12C C13C 108(3) . . ?
F6C C12C C13C 107(3) . . ?
C13C C12C C13C 22(4) 2_565 . ?
F7C C12C C13C 83(2) . . ?
C12C C12C I3C 78.0(6) 2_565 . ?
F5C C12C I3C 113.3(14) . . ?
F6C C12C I3C 113.0(14) . . ?
C13C C12C I3C 115(2) 2_565 . ?
F7C C12C I3C 114.8(17) . . ?
C13C C12C I3C 106.8(16) . . ?
C13C C13C F8C 76.6(18) 2_565 . ?
C13C C13C C12C 96(2) 2_565 2_565 ?
F8C C13C C12C 110(3) . 2_565 ?
C13C C13C F7C 161.0(15) 2_565 2_565 ?
F8C C13C F7C 108(3) . 2_565 ?
C12C C13C F7C 65(2) 2_565 2_565 ?
C13C C13C C12C 61.2(19) 2_565 . ?
F8C C13C C12C 100(3) . . ?
C12C C13C C12C 35.3(18) 2_565 . ?
F7C C13C C12C 100(3) 2_565 . ?
C13C C13C C14C 79.0(16) 2_565 . ?
F8C C13C C14C 114(3) . . ?
C12C C13C C14C 133(4) 2_565 . ?
F7C C13C C14C 114(3) 2_565 . ?
C12C C13C C14C 119(3) . . ?
C13C C13C F5C 142.7(11) 2_565 2_565 ?
F8C C13C F5C 117(2) . 2_565 ?
C12C C13C F5C 46.7(17) 2_565 2_565 ?
F7C C13C F5C 18.9(13) 2_565 2_565 ?
C12C C13C F5C 82(2) . 2_565 ?
C14C C13C F5C 119(3) . 2_565 ?
F9C C14C F9C 114(3) 2_565 . ?
F9C C14C C15C 109.5(16) 2_565 . ?
F9C C14C C15C 109.5(15) . . ?
F9C C14C C13C 110(3) 2_565 2_565 ?
F9C C14C C13C 91.6(16) . 2_565 ?
C15C C14C C13C 121(3) . 2_565 ?
F9C C14C C13C 91.6(16) 2_565 . ?
F9C C14C C13C 110(3) . . ?
C15C C14C C13C 121(3) . . ?
C13C C14C C13C 22(3) 2_565 . ?
F12C C15C F12C 86(3) 2_565 . ?
F12C C15C F11C 105(2) 2_565 2_565 ?
F12C C15C F11C 20(2) . 2_565 ?
F12C C15C F11C 20(2) 2_565 . ?
F12C C15C F11C 105(2) . . ?
F11C C15C F11C 123(3) 2_565 . ?
F12C C15C C14C 117(2) 2_565 . ?
F12C C15C C14C 117(2) . . ?
F11C C15C C14C 102(2) 2_565 . ?
F11C C15C C14C 102(2) . . ?
F12C C15C I4C 112.5(14) 2_565 . ?
F12C C15C I4C 112.5(14) . . ?
F11C C15C I4C 109.8(15) 2_565 . ?
F11C C15C I4C 109.8(15) . . ?
C14C C15C I4C 110.1(18) . . ?

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
C5 N2 C1 C2 -76.9(4) . . . . ?
C7 N2 C1 C2 163.4(3) . . . . ?
C3 O1 C2 C1 -178.2(3) . . . . ?
N2 C1 C2 O1 -76.3(4) . . . . ?
C2 O1 C3 C4 -175.2(3) . . . . ?
O1 C3 C4 O2 66.2(4) . . . 6_657 ?
C7 N2 C5 C6 -78.2(4) . . . . ?
C1 N2 C5 C6 162.2(3) . . . . ?
C4 O2 C6 C5 -169.2(3) 6_657 . . . ?
N2 C5 C6 O2 -65.5(4) . . . . ?
C5 N2 C7 C8 164.3(3) . . . . ?
C1 N2 C7 C8 -76.2(4) . . . . ?
C9 O3 C8 C7 -174.3(2) . . . . ?
N2 C7 C8 O3 -69.1(4) . . . . ?
C8 O3 C9 C9 -174.6(3) . . . 6_657 ?
F1A C10A C11A F4A 175.2(18) . . . . ?
F2A C10A C11A F4A -68.0(18) . . . . ?
I2A C10A C11A F4A 53.1(18) . . . . ?
F1A C10A C11A F3A 58.9(8) . . . . ?
F2A C10A C11A F3A 175.6(5) . . . . ?
I2A C10A C11A F3A -63.2(6) . . . . ?
F1A C10A C11A C11A -64.6(10) . . . 7_656 ?
F2A C10A C11A C11A 52.2(11) . . . 7_656 ?
I2A C10A C11A C11A 173.3(8) . . . 7_656 ?
F1B C10B C11B F4B -169(3) . . . . ?
F2B C10B C11B F4B 75(3) . . . . ?
I2B C10B C11B F4B -46(3) . . . . ?
F1B C10B C11B F3B -54.5(12) . . . . ?
F2B C10B C11B F3B -170.4(8) . . . . ?
I2B C10B C11B F3B 68.4(11) . . . . ?
F1B C10B C11B C11B 66.2(17) . . . 7_656 ?
F2B C10B C11B C11B -49.6(17) . . . 7_656 ?
I2B C10B C11B C11B -170.9(13) . . . 7_656 ?
F6A F5A C12A C12A -25(3) 2_565 . . 2_565 ?
F6A F5A C12A F6A -3.9(5) 2_565 . . . ?
F6A F5A C12A C13A -120.7(12) 2_565 . . . ?
F6A F5A C12A I3A 116.1(10) 2_565 . . . ?
F6A F6A C12A C12A 180.003(9) 2_565 . . 2_565 ?
F5A F6A C12A C12A 5.8(7) 2_565 . . 2_565 ?
C12A F6A C12A F6A 179.997(8) 2_565 . . 2_565 ?
F5A F6A C12A F6A -174.2(7) 2_565 . . 2_565 ?
F6A F6A C12A F5A 6.7(8) 2_565 . . . ?
C12A F6A C12A F5A -173.3(8) 2_565 . . . ?
F5A F6A C12A F5A -167.6(15) 2_565 . . . ?
F6A F6A C12A C13A 119.3(8) 2_565 . . . ?
C12A F6A C12A C13A -60.7(8) 2_565 . . . ?
F5A F6A C12A C13A -54.9(9) 2_565 . . . ?
F6A F6A C12A I3A -114.1(9) 2_565 . . . ?
C12A F6A C12A I3A 65.9(9) 2_565 . . . ?
F5A F6A C12A I3A 71.7(11) 2_565 . . . ?
C12A I3A C12A F6A -88.1(14) 2_565 . . 2_565 ?
C12A I3A C12A F5A -170.0(11) 2_565 . . . ?
C12A I3A C12A F6A -52.1(9) 2_565 . . . ?
C12A I3A C12A C13A 72.5(7) 2_565 . . . ?
F8A F7A C13A F7A 13(7) 2_565 . . 2_565 ?
F8A F7A C13A F8A 9(5) 2_565 . . . ?
F8A F7A C13A C14A -110(5) 2_565 . . . ?
F8A F7A C13A C12A 131(5) 2_565 . . 2_565 ?
F8A F7A C13A C12A 120(5) 2_565 . . . ?
F7A F8A C13A F7A 168(6) 2_565 . . . ?
F7A F8A C13A F8A 171(4) 2_565 . . 2_565 ?
F7A F8A C13A C14A -77(5) 2_565 . . . ?
F7A F8A C13A C12A 70(6) 2_565 . . 2_565 ?
F7A F8A C13A C12A 51(6) 2_565 . . . ?
C12A C12A C13A F7A 153.8(10) 2_565 . . 2_565 ?
F6A C12A C13A F7A -121.0(17) 2_565 . . 2_565 ?
F5A C12A C13A F7A -42.3(12) . . . 2_565 ?
F6A C12A C13A F7A -156.5(11) . . . 2_565 ?
I3A C12A C13A F7A 79.1(10) . . . 2_565 ?
C12A C12A C13A F7A 28.6(10) 2_565 . . . ?
F6A C12A C13A F7A 113.8(17) 2_565 . . . ?
F5A C12A C13A F7A -167.6(12) . . . . ?
F6A C12A C13A F7A 78.2(14) . . . . ?
I3A C12A C13A F7A -46.1(13) . . . . ?
C12A C12A C13A F8A 137.7(12) 2_565 . . . ?
F6A C12A C13A F8A -137.1(18) 2_565 . . . ?
F5A C12A C13A F8A -58.4(14) . . . . ?
F6A C12A C13A F8A -172.6(13) . . . . ?
I3A C12A C13A F8A 63.0(13) . . . . ?
C12A C12A C13A F8A 49.8(12) 2_565 . . 2_565 ?
F6A C12A C13A F8A 135.0(18) 2_565 . . 2_565 ?
F5A C12A C13A F8A -146.4(13) . . . 2_565 ?
F6A C12A C13A F8A 99.5(15) . . . 2_565 ?
I3A C12A C13A F8A -24.9(15) . . . 2_565 ?
C12A C12A C13A C14A -96.3(4) 2_565 . . . ?
F6A C12A C13A C14A -11.1(17) 2_565 . . . ?
F5A C12A C13A C14A 67.5(8) . . . . ?
F6A C12A C13A C14A -46.7(9) . . . . ?
I3A C12A C13A C14A -171.0(4) . . . . ?
F6A C12A C13A C12A 85.2(15) 2_565 . . 2_565 ?
F5A C12A C13A C12A 163.8(7) . . . 2_565 ?
F6A C12A C13A C12A 49.7(8) . . . 2_565 ?
I3A C12A C13A C12A -74.7(6) . . . 2_565 ?
F7A C13A C14A F9A 171.9(12) 2_565 . . . ?
F7A C13A C14A F9A -56.0(15) . . . . ?
F8A C13A C14A F9A -166.8(11) . . . . ?
F8A C13A C14A F9A -77.2(13) 2_565 . . . ?
C12A C13A C14A F9A 44.3(9) 2_565 . . . ?
C12A C13A C14A F9A 71.7(7) . . . . ?
F7A C13A C14A F9A 56.0(15) 2_565 . . 2_565 ?
F7A C13A C14A F9A -171.9(12) . . . 2_565 ?
F8A C13A C14A F9A 77.2(13) . . . 2_565 ?
F8A C13A C14A F9A 166.8(11) 2_565 . . 2_565 ?
C12A C13A C14A F9A -71.7(7) 2_565 . . 2_565 ?
C12A C13A C14A F9A -44.2(9) . . . 2_565 ?
F7A C13A C14A C15A -66.1(12) 2_565 . . . ?
F7A C13A C14A C15A 66.1(12) . . . . ?
F8A C13A C14A C15A -44.8(11) . . . . ?
F8A C13A C14A C15A 44.8(11) 2_565 . . . ?
C12A C13A C14A C15A 166.3(6) 2_565 . . . ?
C12A C13A C14A C15A -166.3(6) . . . . ?
F9A C14A C15A F11A 179.7(7) . . . . ?
F9A C14A C15A F11A -62.1(10) 2_565 . . . ?
C13A C14A C15A F11A 58.8(5) . . . . ?
F9A C14A C15A F11A 62.1(10) . . . 2_565 ?
F9A C14A C15A F11A -179.7(7) 2_565 . . 2_565 ?
C13A C14A C15A F11A -58.8(5) . . . 2_565 ?
F9A C14A C15A I4A -59.1(7) . . . . ?
F9A C14A C15A I4A 59.1(7) 2_565 . . . ?
C13A C14A C15A I4A 180.000(2) . . . . ?
F6B F5B C12B F5B 166(4) 2_565 . . 2_565 ?
F6B F5B C12B F6B 159(6) 2_565 . . . ?
F6B F5B C12B C13B 55(5) 2_565 . . 2_565 ?
F6B F5B C12B C13B 45(5) 2_565 . . . ?
F6B F5B C12B I3B -80(5) 2_565 . . . ?
F5B F6B C12B F5B 15(5) 2_565 . . . ?
F5B F6B C12B F6B 27(8) 2_565 . . 2_565 ?
F5B F6B C12B C13B 138(5) 2_565 . . 2_565 ?
F5B F6B C12B C13B 133(5) 2_565 . . . ?
F5B F6B C12B I3B -110(5) 2_565 . . . ?
F7B F8B C13B C13B -9(4) 2_565 . . 2_565 ?
C13B F8B C13B F7B 9(4) 2_565 . . 2_565 ?
F7B F8B C13B F7B -5(2) 2_565 . . . ?
C13B F8B C13B F7B 4.1(16) 2_565 . . . ?
F7B F8B C13B C14B 114(3) 2_565 . . . ?
C13B F8B C13B C14B 123(3) 2_565 . . . ?
F7B F8B C13B C12B -119(3) 2_565 . . . ?
C13B F8B C13B C12B -109(2) 2_565 . . . ?
F7B F8B C13B F8B -9(4) 2_565 . . 2_565 ?
C13B F8B C13B F8B 0.01(6) 2_565 . . 2_565 ?
F8B F7B C13B C13B 5.0(19) 2_565 . . 2_565 ?
F7B F7B C13B C13B 179.99(3) 2_565 . . 2_565 ?
F8B F7B C13B F7B -175.0(19) 2_565 . . 2_565 ?
C13B F7B C13B F7B -179.99(3) 2_565 . . 2_565 ?
F8B F7B C13B F8B -172(3) 2_565 . . . ?
C13B F7B C13B F8B -177.4(10) 2_565 . . . ?
F7B F7B C13B F8B 2.6(10) 2_565 . . . ?
F8B F7B C13B C14B 65(3) 2_565 . . . ?
C13B F7B C13B C14B 60.4(16) 2_565 . . . ?
F7B F7B C13B C14B -119.6(16) 2_565 . . . ?
F8B F7B C13B C12B -58(3) 2_565 . . . ?
C13B F7B C13B C12B -62.7(14) 2_565 . . . ?
F7B F7B C13B C12B 117.2(14) 2_565 . . . ?
C13B F7B C13B F8B -5.0(19) 2_565 . . 2_565 ?
F7B F7B C13B F8B 175.0(19) 2_565 . . 2_565 ?
F5B C12B C13B C13B 140.4(14) . . . 2_565 ?
F5B C12B C13B C13B 43.7(15) 2_565 . . 2_565 ?
F6B C12B C13B C13B 22.6(12) . . . 2_565 ?
F6B C12B C13B C13B 158.1(12) 2_565 . . 2_565 ?
I3B C12B C13B C13B -92.5(3) . . . 2_565 ?
F5B C12B C13B F7B -94(2) . . . 2_565 ?
F5B C12B C13B F7B 169.7(18) 2_565 . . 2_565 ?
F6B C12B C13B F7B 148.6(19) . . . 2_565 ?
F6B C12B C13B F7B -76(2) 2_565 . . 2_565 ?
C13B C12B C13B F7B 126.0(16) 2_565 . . 2_565 ?
I3B C12B C13B F7B 33.5(18) . . . 2_565 ?
F5B C12B C13B F8B -64(2) . . . . ?
F5B C12B C13B F8B -160.3(16) 2_565 . . . ?
F6B C12B C13B F8B 178.6(15) . . . . ?
F6B C12B C13B F8B -46.0(18) 2_565 . . . ?
C13B C12B C13B F8B 156.0(12) 2_565 . . . ?
I3B C12B C13B F8B 63.5(14) . . . . ?
F5B C12B C13B F7B 177.9(15) . . . . ?
F5B C12B C13B F7B 81.2(19) 2_565 . . . ?
F6B C12B C13B F7B 60.1(17) . . . . ?
F6B C12B C13B F7B -164.4(15) 2_565 . . . ?
C13B C12B C13B F7B 37.5(11) 2_565 . . . ?
I3B C12B C13B F7B -55.0(12) . . . . ?
F5B C12B C13B C14B 61.2(18) . . . . ?
F5B C12B C13B C14B -36(2) 2_565 . . . ?
F6B C12B C13B C14B -56.6(17) . . . . ?
F6B C12B C13B C14B 78.9(15) 2_565 . . . ?
C13B C12B C13B C14B -79.2(11) 2_565 . . . ?
I3B C12B C13B C14B -171.7(8) . . . . ?
F5B C12B C13B F8B 158.7(14) . . . 2_565 ?
F5B C12B C13B F8B 62.0(18) 2_565 . . 2_565 ?
F6B C12B C13B F8B 40.9(15) . . . 2_565 ?
F6B C12B C13B F8B 176.4(13) 2_565 . . 2_565 ?
C13B C12B C13B F8B 18.3(8) 2_565 . . 2_565 ?
I3B C12B C13B F8B -74.2(8) . . . 2_565 ?
F9B F10B C14B F10B 49(5) 2_565 . . 2_565 ?
C15B F10B C14B F10B -91(4) 2_565 . . 2_565 ?
F11B F10B C14B F10B -112(4) 2_565 . . 2_565 ?
C15B F10B C14B F9B -140(3) 2_565 . . 2_565 ?
F11B F10B C14B F9B -161(3) 2_565 . . 2_565 ?
F9B F10B C14B F9B 17(2) 2_565 . . . ?
C15B F10B C14B F9B -123.5(14) 2_565 . . . ?
F11B F10B C14B F9B -144.6(15) 2_565 . . . ?
F9B F10B C14B C13B -104(2) 2_565 . . . ?
C15B F10B C14B C13B 115.4(14) 2_565 . . . ?
F11B F10B C14B C13B 94.3(19) 2_565 . . . ?
F9B F10B C14B C13B -106(2) 2_565 . . 2_565 ?
C15B F10B C14B C13B 113.6(13) 2_565 . . 2_565 ?
F11B F10B C14B C13B 92.6(17) 2_565 . . 2_565 ?
F9B F10B C14B C15B 140(3) 2_565 . . 2_565 ?
F11B F10B C14B C15B -21.1(12) 2_565 . . 2_565 ?
F9B F10B C14B C15B 129(2) 2_565 . . . ?
C15B F10B C14B C15B -10.8(9) 2_565 . . . ?
F11B F10B C14B C15B -32(2) 2_565 . . . ?
F10B F9B C14B F10B 153(4) 2_565 . . . ?
F9B F9B C14B F10B -11.2(16) 2_565 . . . ?
F9B F9B C14B F10B -164(2) 2_565 . . 2_565 ?
F10B F9B C14B F9B 164(2) 2_565 . . 2_565 ?
F10B F9B C14B C13B -83(2) 2_565 . . . ?
F9B F9B C14B C13B 112.6(12) 2_565 . . . ?
F10B F9B C14B C13B -94(2) 2_565 . . 2_565 ?
F9B F9B C14B C13B 101.6(13) 2_565 . . 2_565 ?
F10B F9B C14B C15B 69(3) 2_565 . . 2_565 ?
F9B F9B C14B C15B -94.9(12) 2_565 . . 2_565 ?
F10B F9B C14B C15B 39(3) 2_565 . . . ?
F9B F9B C14B C15B -125.5(11) 2_565 . . . ?
C13B C13B C14B F10B -7.4(13) 2_565 . . . ?
F7B C13B C14B F10B -134.0(19) 2_565 . . . ?
F8B C13B C14B F10B -166.2(16) . . . . ?
F7B C13B C14B F10B -43.9(19) . . . . ?
C12B C13B C14B F10B 71.8(18) . . . . ?
F8B C13B C14B F10B -23.2(17) 2_565 . . . ?
C13B C13B C14B F10B -173.0(12) 2_565 . . 2_565 ?
F7B C13B C14B F10B 60(2) 2_565 . . 2_565 ?
F8B C13B C14B F10B 28(2) . . . 2_565 ?
F7B C13B C14B F10B 150.4(15) . . . 2_565 ?
C12B C13B C14B F10B -93.8(16) . . . 2_565 ?
F8B C13B C14B F10B 171.2(13) 2_565 . . 2_565 ?
C13B C13B C14B F9B -52.0(10) 2_565 . . 2_565 ?
F7B C13B C14B F9B -178.5(16) 2_565 . . 2_565 ?
F8B C13B C14B F9B 149.3(13) . . . 2_565 ?
F7B C13B C14B F9B -88.5(16) . . . 2_565 ?
C12B C13B C14B F9B 27.3(17) . . . 2_565 ?
F8B C13B C14B F9B -67.7(15) 2_565 . . 2_565 ?
C13B C13B C14B F9B -132.1(10) 2_565 . . . ?
F7B C13B C14B F9B 101(2) 2_565 . . . ?
F8B C13B C14B F9B 69.1(17) . . . . ?
F7B C13B C14B F9B -168.6(13) . . . . ?
C12B C13B C14B F9B -52.8(15) . . . . ?
F8B C13B C14B F9B -147.8(11) 2_565 . . . ?
F7B C13B C14B C13B -126.5(17) 2_565 . . 2_565 ?
F8B C13B C14B C13B -158.8(13) . . . 2_565 ?
F7B C13B C14B C13B -36.5(12) . . . 2_565 ?
C12B C13B C14B C13B 79.2(11) . . . 2_565 ?
F8B C13B C14B C13B -15.8(8) 2_565 . . 2_565 ?
C13B C13B C14B C15B 72.9(7) 2_565 . . 2_565 ?
F7B C13B C14B C15B -54(2) 2_565 . . 2_565 ?
F8B C13B C14B C15B -85.8(16) . . . 2_565 ?
F7B C13B C14B C15B 36.4(15) . . . 2_565 ?
C12B C13B C14B C15B 152.2(10) . . . 2_565 ?
F8B C13B C14B C15B 57.2(11) 2_565 . . 2_565 ?
C13B C13B C14B C15B 113.6(7) 2_565 . . . ?
F7B C13B C14B C15B -13(2) 2_565 . . . ?
F8B C13B C14B C15B -45.1(17) . . . . ?
F7B C13B C14B C15B 77.1(14) . . . . ?
C12B C13B C14B C15B -167.1(10) . . . . ?
F8B C13B C14B C15B 97.9(10) 2_565 . . . ?
F10B F11B C15B C15B 128(4) 2_565 . . 2_565 ?
F10B F11B C15B F12B 147.6(16) 2_565 . . 2_565 ?
F10B F11B C15B F12B 146.2(17) 2_565 . . . ?
F10B F11B C15B C14B 23.0(14) 2_565 . . . ?
F10B F11B C15B I4B -96.5(13) 2_565 . . . ?
F12B F12B C15B C15B -179.990(11) 2_565 . . 2_565 ?
F12B F12B C15B C15B -130(2) 6_556 . . 2_565 ?
F12B F12B C15B C15B -147(2) 5_566 . . 2_565 ?
F12B F12B C15B F12B 50(2) 6_556 . . 2_565 ?
F12B F12B C15B F12B 33(2) 5_566 . . 2_565 ?
C15B F12B C15B F12B 179.990(14) 2_565 . . 2_565 ?
F12B F12B C15B F11B 4.1(8) 2_565 . . . ?
F12B F12B C15B F11B 54(3) 6_556 . . . ?
F12B F12B C15B F11B 37(2) 5_566 . . . ?
C15B F12B C15B F11B -175.9(8) 2_565 . . . ?
F12B F12B C15B C14B 128.2(12) 2_565 . . . ?
F12B F12B C15B C14B 178.5(18) 6_556 . . . ?
F12B F12B C15B C14B 160.7(16) 5_566 . . . ?
C15B F12B C15B C14B -51.8(12) 2_565 . . . ?
F12B F12B C15B F10B 88(2) 2_565 . . 2_565 ?
F12B F12B C15B F10B 139(2) 6_556 . . 2_565 ?
F12B F12B C15B F10B 121(2) 5_566 . . 2_565 ?
C15B F12B C15B F10B -92(2) 2_565 . . 2_565 ?
F12B F12B C15B I4B -116.2(8) 2_565 . . . ?
F12B F12B C15B I4B -66(2) 6_556 . . . ?
F12B F12B C15B I4B -83.7(18) 5_566 . . . ?
C15B F12B C15B I4B 63.8(8) 2_565 . . . ?
F10B C14B C15B C15B 17.4(14) . . . 2_565 ?
F10B C14B C15B C15B 162.3(15) 2_565 . . 2_565 ?
F9B C14B C15B C15B 56.8(11) 2_565 . . 2_565 ?
F9B C14B C15B C15B 136.8(10) . . . 2_565 ?
C13B C14B C15B C15B -106.8(9) . . . 2_565 ?
C13B C14B C15B C15B -92.6(9) 2_565 . . 2_565 ?
F10B C14B C15B F12B 80(2) . . . 2_565 ?
F10B C14B C15B F12B -135(2) 2_565 . . 2_565 ?
F9B C14B C15B F12B 119.6(17) 2_565 . . 2_565 ?
F9B C14B C15B F12B -160.4(16) . . . 2_565 ?
C13B C14B C15B F12B -44.0(18) . . . 2_565 ?
C13B C14B C15B F12B -29.9(19) 2_565 . . 2_565 ?
C15B C14B C15B F12B 62.7(15) 2_565 . . 2_565 ?
F10B C14B C15B F11B -174.2(16) . . . . ?
F10B C14B C15B F11B -29.3(18) 2_565 . . . ?
F9B C14B C15B F11B -134.8(13) 2_565 . . . ?
F9B C14B C15B F11B -54.7(15) . . . . ?
C13B C14B C15B F11B 61.7(15) . . . . ?
C13B C14B C15B F11B 75.8(14) 2_565 . . . ?
C15B C14B C15B F11B 168.4(9) 2_565 . . . ?
F10B C14B C15B F12B 61.8(19) . . . . ?
F10B C14B C15B F12B -153.3(17) 2_565 . . . ?
F9B C14B C15B F12B 101.2(17) 2_565 . . . ?
F9B C14B C15B F12B -178.8(11) . . . . ?
C13B C14B C15B F12B -62.4(13) . . . . ?
C13B C14B C15B F12B -48.3(13) 2_565 . . . ?
C15B C14B C15B F12B 44.3(11) 2_565 . . . ?
F10B C14B C15B F10B -145(3) . . . 2_565 ?
F9B C14B C15B F10B -105.5(18) 2_565 . . 2_565 ?
F9B C14B C15B F10B -25.5(18) . . . 2_565 ?
C13B C14B C15B F10B 90.9(17) . . . 2_565 ?
C13B C14B C15B F10B 105.1(17) 2_565 . . 2_565 ?
C15B C14B C15B F10B -162.3(15) 2_565 . . 2_565 ?
F10B C14B C15B I4B -52.7(15) . . . . ?
F10B C14B C15B I4B 92.2(15) 2_565 . . . ?
F9B C14B C15B I4B -13.3(15) 2_565 . . . ?
F9B C14B C15B I4B 66.7(10) . . . . ?
C13B C14B C15B I4B -176.9(8) . . . . ?
C13B C14B C15B I4B -162.8(8) 2_565 . . . ?
C15B C14B C15B I4B -70.2(6) 2_565 . . . ?
C15B I4B C15B F12B -70.6(13) 2_565 . . 2_565 ?
C15B I4B C15B F11B -171.8(9) 2_565 . . . ?
C15B I4B C15B F12B -51.0(9) 2_565 . . . ?
C15B I4B C15B C14B 66.3(7) 2_565 . . . ?
C15B I4B C15B F10B 116.2(7) 2_565 . . 2_565 ?
C12C F5C F7C C13C -17(4) . . . 2_565 ?
C13C F5C F7C C12C 17(4) 2_565 . . . ?
F7C F5C C12C C12C 50(6) . . . 2_565 ?
C13C F5C C12C C12C 34(5) 2_565 . . 2_565 ?
F7C F5C C12C F6C 134(4) . . . . ?
C13C F5C C12C F6C 118(4) 2_565 . . . ?
F7C F5C C12C C13C 16(4) . . . 2_565 ?
C13C F5C C12C F7C -16(4) 2_565 . . . ?
F7C F5C C12C C13C 19(4) . . . . ?
C13C F5C C12C C13C 2.9(5) 2_565 . . . ?
F7C F5C C12C I3C -99(4) . . . . ?
C13C F5C C12C I3C -115(2) 2_565 . . . ?
C12C F6C C12C F5C -166.2(17) 2_565 . . . ?
C12C F6C C12C C13C -71(3) 2_565 . . 2_565 ?
C12C F6C C12C F7C -144(2) 2_565 . . . ?
C12C F6C C12C C13C -50.1(19) 2_565 . . . ?
C12C F6C C12C I3C 67.1(17) 2_565 . . . ?
F5C F7C C12C C12C -163(2) . . . 2_565 ?
C13C F7C C12C C12C -1(3) 2_565 . . 2_565 ?
C13C F7C C12C F5C 162(4) 2_565 . . . ?
F5C F7C C12C F6C -56(5) . . . . ?
C13C F7C C12C F6C 105(4) 2_565 . . . ?
F5C F7C C12C C13C -162(4) . . . 2_565 ?
F5C F7C C12C C13C -162(4) . . . . ?
C13C F7C C12C C13C -0.3(7) 2_565 . . . ?
F5C F7C C12C I3C 93(4) . . . . ?
C13C F7C C12C I3C -106(2) 2_565 . . . ?
C12C I3C C12C F5C 173.1(18) 2_565 . . . ?
C12C I3C C12C F6C -62.5(17) 2_565 . . . ?
C12C I3C C12C C13C 77(2) 2_565 . . 2_565 ?
C12C I3C C12C F7C 144.6(16) 2_565 . . . ?
C12C I3C C12C C13C 55(2) 2_565 . . . ?
C13C F8C C13C C12C 92(3) 2_565 . . 2_565 ?
C13C F8C C13C F7C 160.9(16) 2_565 . . 2_565 ?
C13C F8C C13C C12C 57(2) 2_565 . . . ?
C13C F8C C13C C14C -71(2) 2_565 . . . ?
C13C F8C C13C F5C 142.9(17) 2_565 . . 2_565 ?
C12C C12C C13C C13C 180.00(3) 2_565 . . 2_565 ?
F5C C12C C13C C13C -7.6(10) . . . 2_565 ?
F6C C12C C13C C13C -124.3(19) . . . 2_565 ?
F7C C12C C13C C13C 0.6(16) . . . 2_565 ?
I3C C12C C13C C13C 114.5(18) . . . 2_565 ?
C12C C12C C13C F8C 111(2) 2_565 . . . ?
F5C C12C C13C F8C -76(2) . . . . ?
F6C C12C C13C F8C 167(2) . . . . ?
C13C C12C C13C F8C -69(2) 2_565 . . . ?
F7C C12C C13C F8C -68(3) . . . . ?
I3C C12C C13C F8C 46(3) . . . . ?
F5C C12C C13C C12C 172.4(10) . . . 2_565 ?
F6C C12C C13C C12C 55.7(18) . . . 2_565 ?
C13C C12C C13C C12C 179.996(14) 2_565 . . 2_565 ?
F7C C12C C13C C12C -179.4(15) . . . 2_565 ?
I3C C12C C13C C12C -65.5(18) . . . 2_565 ?
C12C C12C C13C F7C 0.6(16) 2_565 . . 2_565 ?
F5C C12C C13C F7C 173(2) . . . 2_565 ?
F6C C12C C13C F7C 56(3) . . . 2_565 ?
C13C C12C C13C F7C -179.4(16) 2_565 . . 2_565 ?
F7C C12C C13C F7C -179(3) . . . 2_565 ?
I3C C12C C13C F7C -65(3) . . . 2_565 ?
C12C C12C C13C C14C -124(5) 2_565 . . . ?
F5C C12C C13C C14C 48(4) . . . . ?
F6C C12C C13C C14C -68(4) . . . . ?
C13C C12C C13C C14C 56(5) 2_565 . . . ?
F7C C12C C13C C14C 56(4) . . . . ?
I3C C12C C13C C14C 170(3) . . . . ?
C12C C12C C13C F5C -5.3(7) 2_565 . . 2_565 ?
F5C C12C C13C F5C 167.1(17) . . . 2_565 ?
F6C C12C C13C F5C 50.3(18) . . . 2_565 ?
C13C C12C C13C F5C 174.7(7) 2_565 . . 2_565 ?
F7C C12C C13C F5C 175.3(18) . . . 2_565 ?
I3C C12C C13C F5C -71(2) . . . 2_565 ?
C13C C13C C14C F9C -149.5(17) 2_565 . . 2_565 ?
F8C C13C C14C F9C -80(3) . . . 2_565 ?
C12C C13C C14C F9C 122(4) 2_565 . . 2_565 ?
F7C C13C C14C F9C 45(3) 2_565 . . 2_565 ?
C12C C13C C14C F9C 163(4) . . . 2_565 ?
F5C C13C C14C F9C 66(3) 2_565 . . 2_565 ?
C13C C13C C14C F9C -32.7(17) 2_565 . . . ?
F8C C13C C14C F9C 37(3) . . . . ?
C12C C13C C14C F9C -121(5) 2_565 . . . ?
F7C C13C C14C F9C 162(3) 2_565 . . . ?
C12C C13C C14C F9C -80(5) . . . . ?
F5C C13C C14C F9C -178(2) 2_565 . . . ?
C13C C13C C14C C15C 96.6(11) 2_565 . . . ?
F8C C13C C14C C15C 166.6(17) . . . . ?
C12C C13C C14C C15C 8(5) 2_565 . . . ?
F7C C13C C14C C15C -69(3) 2_565 . . . ?
C12C C13C C14C C15C 49(4) . . . . ?
F5C C13C C14C C15C -48(3) 2_565 . . . ?
F8C C13C C14C C13C 70(2) . . . 2_565 ?
C12C C13C C14C C13C -89(5) 2_565 . . 2_565 ?
F7C C13C C14C C13C -165(3) 2_565 . . 2_565 ?
C12C C13C C14C C13C -48(4) . . . 2_565 ?
F5C C13C C14C C13C -145(2) 2_565 . . 2_565 ?
F11C F12C C15C F12C 161(5) 2_565 . . 2_565 ?
F11C F12C C15C F11C 154(7) 2_565 . . . ?
F11C F12C C15C C14C 42(7) 2_565 . . . ?
F11C F12C C15C I4C -86(5) 2_565 . . . ?
F12C F11C C15C F12C 20(6) 2_565 . . . ?
F12C F11C C15C F11C 30(9) 2_565 . . 2_565 ?
F12C F11C C15C C14C 142(6) 2_565 . . . ?
F12C F11C C15C I4C -101(5) 2_565 . . . ?
F9C C14C C15C F12C -167(2) 2_565 . . 2_565 ?
F9C C14C C15C F12C 67(3) . . . 2_565 ?
C13C C14C C15C F12C -37(3) 2_565 . . 2_565 ?
C13C C14C C15C F12C -63(3) . . . 2_565 ?
F9C C14C C15C F12C -67(3) 2_565 . . . ?
F9C C14C C15C F12C 167(2) . . . . ?
C13C C14C C15C F12C 63(3) 2_565 . . . ?
C13C C14C C15C F12C 37(3) . . . . ?
F9C C14C C15C F11C -53(3) 2_565 . . 2_565 ?
F9C C14C C15C F11C -179(2) . . . 2_565 ?
C13C C14C C15C F11C 77(2) 2_565 . . 2_565 ?
C13C C14C C15C F11C 51(2) . . . 2_565 ?
F9C C14C C15C F11C 179(2) 2_565 . . . ?
F9C C14C C15C F11C 53(3) . . . . ?
C13C C14C C15C F11C -51(2) 2_565 . . . ?
C13C C14C C15C F11C -77(2) . . . . ?
F9C C14C C15C I4C 63(2) 2_565 . . . ?
F9C C14C C15C I4C -63(2) . . . . ?
C13C C14C C15C I4C -167.2(18) 2_565 . . . ?
C13C C14C C15C I4C 167.2(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        32.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_vkb51
_database_code_depnum_ccdc_archive 'CCDC 1505933'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H40 N3 O6 1+), 3(C6 F12 I2), 2(I 1-)'
_chemical_formula_sum            'C54 H80 F36 I8 N6 O12'
_chemical_formula_weight         2704.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   12.2742(3)
_cell_length_b                   12.2742(3)
_cell_length_c                   17.5343(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2287.73(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.28
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.24
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_max          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1290
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.2526
_exptl_absorpt_correction_T_max  0.2956

_exptl_special_details           
; 
The material diffracts only at low angle. An attempt to collect data
at low temperature caused the crystal cracking or possibly a phase
transition. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            25284
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         22.71
_reflns_number_total             2067
_reflns_number_gt                1574
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
The refinement of the disordered diiodododecafluorohexane molecule was
carried on with strong restraints both on geometric parameters and ADPs,
due to low data/parameters ratio.
The H atoms of disordered ammonium were calculated to have the minimum 
distances from N2, N3, O1, and O2 they were refined with very strong
restraints on N-H distanï?1/2ces and and H-N-H angles.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+5.0610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2067
_refine_ls_number_parameters     238
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.0000 0.0000 0.66162(7) 0.1130(5) Uani 1 3 d S . .
I2A I 0.8237(2) 0.0603(3) 0.79297(18) 0.1114(7) Uani 0.681(7) 1 d PD A 1
F1A F 0.5866(9) 0.0633(11) 0.8022(8) 0.170(4) Uani 0.681(7) 1 d PDU A 1
F2A F 0.7307(12) 0.2132(10) 0.8649(9) 0.188(5) Uani 0.681(7) 1 d PDU A 1
F3A F 0.7259(11) 0.0441(14) 0.9694(6) 0.186(5) Uani 0.681(7) 1 d PDU A 1
F4A F 0.5838(19) -0.1046(11) 0.9025(7) 0.142(4) Uani 0.681(7) 1 d PDU A 1
F5A F 0.4278(12) 0.0016(12) 0.9206(8) 0.169(5) Uani 0.681(7) 1 d PDU A 1
F6A F 0.5797(18) 0.1590(11) 0.9753(8) 0.145(4) Uani 0.681(7) 1 d PDU A 1
C1A C 0.6839(12) 0.0918(10) 0.8481(7) 0.150(5) Uani 0.681(7) 1 d PDU A 1
C2A C 0.6302(10) 0.0158(12) 0.9219(6) 0.122(3) Uani 0.681(7) 1 d PDU A 1
C3A C 0.5306(9) 0.0359(11) 0.9630(4) 0.129(5) Uani 0.681(7) 1 d PDU . 1
I2B I 0.8238(6) 0.0337(6) 0.8131(3) 0.1114(7) Uani 0.319(7) 1 d PD A 2
F1B F 0.8249(18) 0.127(2) 0.9660(8) 0.195(10) Uani 0.319(7) 1 d PDU A 2
F2B F 0.781(3) 0.224(2) 0.8843(16) 0.188(5) Uani 0.319(7) 1 d PDU A 2
F3B F 0.5592(19) 0.023(2) 0.8592(11) 0.131(6) Uani 0.319(7) 1 d PDU A 2
F4B F 0.592(5) -0.098(3) 0.9297(19) 0.142(4) Uani 0.319(7) 1 d PDU A 2
F5B F 0.643(2) 0.038(3) 1.0528(14) 0.190(15) Uani 0.319(7) 1 d PD A 2
F6B F 0.594(4) 0.164(3) 1.003(2) 0.145(4) Uani 0.319(7) 1 d PDU A 2
C1B C 0.7584(16) 0.1089(19) 0.9024(11) 0.151(8) Uani 0.319(7) 1 d PDU A 2
C2B C 0.6188(15) 0.022(2) 0.9226(10) 0.122(3) Uani 0.319(7) 1 d PD A 2
C3B C 0.5713(7) 0.046(2) 0.9984(12) 0.129(5) Uani 0.319(7) 1 d PD . 2
N1 N 0.6667 0.3333 0.4499(6) 0.080(3) Uani 1 3 d SD . .
H1AN H 0.6667 0.3333 0.5041(6) 0.121 Uiso 0.50 3 d SPD B 1
H2AN H 0.596(3) 0.339(6) 0.4320(7) 0.121 Uiso 0.50 1 d PD C 1
H1BN H 0.6667 0.3333 0.3958(6) 0.121 Uiso 0.50 3 d SPD D 2
H2BN H 0.715(5) 0.4173(6) 0.4679(7) 0.121 Uiso 0.50 1 d PD E 2
O1 O 0.8338(5) 0.5626(5) 0.5272(5) 0.1101(19) Uani 1 1 d D . .
O2 O 0.4540(6) 0.3306(6) 0.3714(5) 0.120(2) Uani 1 1 d D . .
N2 N 0.6667 0.3333 0.6169(8) 0.105(4) Uani 1 3 d S . .
N3 N 0.6667 0.3333 0.2854(9) 0.136(5) Uani 1 3 d S . .
C4 C 0.7328(11) 0.2665(12) 0.6446(6) 0.136(4) Uani 1 1 d . . .
H4A H 0.7165 0.2496 0.6987 0.164 Uiso 1 1 calc R . .
H4B H 0.8227 0.3212 0.6381 0.164 Uiso 1 1 calc R . .
C5 C 0.6931(11) 0.1451(10) 0.6038(8) 0.132(4) Uani 1 1 d . . .
H5A H 0.7312 0.1014 0.6281 0.158 Uiso 1 1 calc R . .
H5B H 0.6025 0.0920 0.6072 0.158 Uiso 1 1 calc R . .
C6 C 0.9467(9) 0.6508(9) 0.4860(9) 0.142(5) Uani 1 1 d . . .
H6A H 0.9834 0.7330 0.5098 0.171 Uiso 1 1 calc R . .
H6B H 1.0080 0.6229 0.4884 0.171 Uiso 1 1 calc R . .
C7 C 0.7424(10) 0.0829(11) 0.4075(9) 0.136(4) Uani 1 1 d . . .
H7A H 0.8301 0.1481 0.4051 0.163 Uiso 1 1 calc R . .
H7B H 0.7335 0.0088 0.3818 0.163 Uiso 1 1 calc R . .
C8 C 0.2915(15) -0.1581(14) 0.7077(9) 0.170(6) Uani 1 1 d . . .
H8A H 0.2029 -0.2212 0.7094 0.204 Uiso 1 1 calc R . .
H8B H 0.3033 -0.0849 0.7358 0.204 Uiso 1 1 calc R . .
C9 C 0.3656(18) -0.2079(15) 0.7428(8) 0.183(6) Uani 1 1 d . . .
H9A H 0.3529 -0.2123 0.7976 0.219 Uiso 1 1 calc R . .
H9B H 0.4541 -0.1501 0.7332 0.219 Uiso 1 1 calc R . .


_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
I2A C1A 2.166(14) . ?
F1A C1A 1.335(7) . ?
F2A C1A 1.334(7) . ?
F3A C2A 1.337(7) . ?
F4A C2A 1.335(6) . ?
F5A C3A 1.338(7) . ?
F6A C3A 1.335(7) . ?
C1A C2A 1.537(11) . ?
C2A C3A 1.541(10) . ?
C3A C3A 1.538(11) 4_657 ?
I2B C1B 2.166(14) . ?
F1B C1B 1.335(7) . ?
F2B C1B 1.336(7) . ?
F3B C2B 1.336(7) . ?
F4B C2B 1.336(7) . ?
F5B C3B 1.336(7) . ?
F6B C3B 1.336(7) . ?
C1B C2B 1.540(11) . ?
C2B C3B 1.539(11) . ?
C3B C3B 1.539(11) 4_657 ?
N1 H1AN 0.9500(10) . ?
N1 H2AN 0.9500(10) . ?
N1 H1BN 0.9500(10) . ?
N1 H2BN 0.9500(11) . ?
O1 C5 1.396(13) 2_655 ?
O1 C6 1.453(12) . ?
O2 C7 1.376(13) 3_665 ?
O2 C8 1.459(15) 6_556 ?
N2 C4 1.494(11) . ?
N2 C4 1.494(11) 2_655 ?
N2 C4 1.494(11) 3_665 ?
N3 C9 1.471(15) 5_666 ?
N3 C9 1.471(15) 6_556 ?
N3 C9 1.471(15) 4_656 ?
C4 C5 1.498(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O1 1.396(13) 3_665 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.442(16) 2_655 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.376(13) 2_655 ?
C7 C6 1.442(16) 3_665 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.459(15) 5_556 ?
C8 C9 1.462(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.471(15) 4_656 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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
F2A C1A F1A 104.8(9) . . ?
F2A C1A C2A 107.9(11) . . ?
F1A C1A C2A 107.0(12) . . ?
F2A C1A I2A 111.2(8) . . ?
F1A C1A I2A 111.7(8) . . ?
C2A C1A I2A 113.9(9) . . ?
F4A C2A F3A 106.2(9) . . ?
F4A C2A C1A 105.9(9) . . ?
F3A C2A C1A 108.2(9) . . ?
F4A C2A C3A 111.3(12) . . ?
F3A C2A C3A 109.3(10) . . ?
C1A C2A C3A 115.5(13) . . ?
F6A C3A F5A 105.5(9) . . ?
F6A C3A C3A 109.1(13) . 4_657 ?
F5A C3A C3A 100.0(11) . 4_657 ?
F6A C3A C2A 108.1(11) . . ?
F5A C3A C2A 112.8(10) . . ?
C3A C3A C2A 120.2(14) 4_657 . ?
F1B C1B F2B 104.0(10) . . ?
F1B C1B C2B 107.3(17) . . ?
F2B C1B C2B 111.0(18) . . ?
F1B C1B I2B 110.2(9) . . ?
F2B C1B I2B 110.8(9) . . ?
C2B C1B I2B 113.0(10) . . ?
F3B C2B F4B 104.7(10) . . ?
F3B C2B C3B 116.9(17) . . ?
F4B C2B C3B 103(3) . . ?
F3B C2B C1B 103.0(15) . . ?
F4B C2B C1B 111(3) . . ?
C3B C2B C1B 117.4(15) . . ?
F5B C3B F6B 104.6(10) . . ?
F5B C3B C3B 118(3) . 4_657 ?
F6B C3B C3B 109(3) . 4_657 ?
F5B C3B C2B 105.9(18) . . ?
F6B C3B C2B 112(3) . . ?
C3B C3B C2B 107.0(15) 4_657 . ?
H1AN N1 H2AN 109.3(6) . . ?
H1AN N1 H1BN 179.999(2) . . ?
H2AN N1 H1BN 70.7(6) . . ?
H1AN N1 H2BN 70.6(6) . . ?
H2AN N1 H2BN 97(7) . . ?
H1BN N1 H2BN 109.4(6) . . ?
C5 O1 C6 113.8(8) 2_655 . ?
C7 O2 C8 111.4(10) 3_665 6_556 ?
C4 N2 C4 110.0(7) . 2_655 ?
C4 N2 C4 110.0(7) . 3_665 ?
C4 N2 C4 110.0(7) 2_655 3_665 ?
C9 N3 C9 109.2(9) 5_666 6_556 ?
C9 N3 C9 109.3(9) 5_666 4_656 ?
C9 N3 C9 109.3(9) 6_556 4_656 ?
N2 C4 C5 113.3(9) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O1 C5 C4 111.1(9) 3_665 . ?
O1 C5 H5A 109.4 3_665 . ?
C4 C5 H5A 109.4 . . ?
O1 C5 H5B 109.4 3_665 . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 O1 110.3(9) 2_655 . ?
C7 C6 H6A 109.6 2_655 . ?
O1 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 2_655 . ?
O1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O2 C7 C6 109.9(9) 2_655 3_665 ?
O2 C7 H7A 109.7 2_655 . ?
C6 C7 H7A 109.7 3_665 . ?
O2 C7 H7B 109.7 2_655 . ?
C6 C7 H7B 109.7 3_665 . ?
H7A C7 H7B 108.2 . . ?
O2 C8 C9 109.9(11) 5_556 . ?
O2 C8 H8A 109.7 5_556 . ?
C9 C8 H8A 109.7 . . ?
O2 C8 H8B 109.7 5_556 . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 N3 113.4(12) . 4_656 ?
C8 C9 H9A 108.9 . . ?
N3 C9 H9A 108.9 4_656 . ?
C8 C9 H9B 108.9 . . ?
N3 C9 H9B 108.9 4_656 . ?
H9A C9 H9B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2A C1A C2A F4A 179.6(11) . . . . ?
F1A C1A C2A F4A 67.4(14) . . . . ?
I2A C1A C2A F4A -56.5(11) . . . . ?
F2A C1A C2A F3A -66.9(13) . . . . ?
F1A C1A C2A F3A -179.1(9) . . . . ?
I2A C1A C2A F3A 57.0(10) . . . . ?
F2A C1A C2A C3A 55.9(12) . . . . ?
F1A C1A C2A C3A -56.3(11) . . . . ?
I2A C1A C2A C3A 179.8(8) . . . . ?
F4A C2A C3A F6A -175.2(9) . . . . ?
F3A C2A C3A F6A 67.8(14) . . . . ?
C1A C2A C3A F6A -54.4(13) . . . . ?
F4A C2A C3A F5A -58.9(14) . . . . ?
F3A C2A C3A F5A -175.9(10) . . . . ?
C1A C2A C3A F5A 61.9(13) . . . . ?
F4A C2A C3A C3A 58.7(17) . . . 4_657 ?
F3A C2A C3A C3A -58.3(18) . . . 4_657 ?
C1A C2A C3A C3A 179.5(12) . . . 4_657 ?
F1B C1B C2B F3B 172.0(15) . . . . ?
F2B C1B C2B F3B 59.0(18) . . . . ?
I2B C1B C2B F3B -66.3(17) . . . . ?
F1B C1B C2B F4B -76.2(19) . . . . ?
F2B C1B C2B F4B 170.8(17) . . . . ?
I2B C1B C2B F4B 46(2) . . . . ?
F1B C1B C2B C3B 42(2) . . . . ?
F2B C1B C2B C3B -71(2) . . . . ?
I2B C1B C2B C3B 163.7(19) . . . . ?
F3B C2B C3B F5B 179.0(19) . . . . ?
F4B C2B C3B F5B 65(2) . . . . ?
C1B C2B C3B F5B -58(2) . . . . ?
F3B C2B C3B F6B -68(3) . . . . ?
F4B C2B C3B F6B 178(3) . . . . ?
C1B C2B C3B F6B 56(3) . . . . ?
F3B C2B C3B C3B 52(4) . . . 4_657 ?
F4B C2B C3B C3B -62(4) . . . 4_657 ?
C1B C2B C3B C3B 175(3) . . . 4_657 ?
C4 N2 C4 C5 -165.1(10) 2_655 . . . ?
C4 N2 C4 C5 73.6(16) 3_665 . . . ?
N2 C4 C5 O1 66.0(12) . . . 3_665 ?
C5 O1 C6 C7 179.4(9) 2_655 . . 2_655 ?
O2 C8 C9 N3 -71.6(17) 5_556 . . 4_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.71
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_vkb52_trig_lt
_database_code_depnum_ccdc_archive 'CCDC 1505934'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H40 N3 O6 1+),3(C8 F16 I2), 2(I 1-)'
_chemical_formula_sum            'C60 H80 F48 I8 N6 O12'
_chemical_formula_weight         3004.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

_cell_length_a                   12.0821(3)
_cell_length_b                   12.0821(3)
_cell_length_c                   39.2838(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4966.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.96
_exptl_crystal_description       lamina
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_max          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2868
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_T_max  0.5731

_exptl_special_details           
; 
The batch of crystals was a mixture of two kind of plate: the first
not extinguishing in polarized light when oriented perpendicularly to
the direction of the same, the second extinguishing. The present crystal
was of the first type being trigonal. 
he present crystal was of the first type. It first data collection was
carried on at room temperature. The crystal was then removed, and, after
the temperature was fixed at -170 C by a Bruker KRYOFLEX device, it was
newly mounted of the diffractometer and instantaneously freezed.
We were lucky because the crystal did not cracked and moreover it did no, 
have a phse transition, or, at least, it was not evident. Obviously the
crystal diffraction was much more better and at higher two theta.
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            56452
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.89
_reflns_number_total             3981
_reflns_number_gt                3098
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL


_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. 
The refinement of the structure started from the room temperature 
structure using an initially high damping factor that was reduced and then
eliminated in the course of the refinement. The high constants in the
weighting scheme suggest that the thermal shock has damaged the crystal, 
at least partially. Notwithstanding the main structure features are good
reliable.
The H atoms of disordered ammonium were calculated to have the minimum 
distances from N2, N3, O1, and O2 they were refined with very strong
restraints on N-H distanï?1/2ces and and H-N-H angles. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1061P)²+59.8606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3981
_refine_ls_number_parameters     261
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2083
_refine_ls_wR_factor_gt          0.1908
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 0.0000 0.06245(2) 0.0261(2) Uani 1 3 d S . .
I2 I 0.2285(10) 0.1551(12) 0.1251(3) 0.0378(11) Uani 0.50 1 d PD A -1
I3 I 0.8481(12) 0.7860(10) 0.3714(3) 0.0406(15) Uani 0.50 1 d PD A -1
F1 F 0.4661(13) 0.3831(12) 0.1467(3) 0.066(3) Uani 0.50 1 d PDU A -1
F2 F 0.4192(16) 0.2014(16) 0.1768(4) 0.059(3) Uani 0.50 1 d PDU A -1
F3 F 0.2223(14) 0.2112(13) 0.2043(3) 0.081(4) Uani 0.50 1 d PDU A -1
F4 F 0.2920(18) 0.4027(15) 0.1787(5) 0.076(4) Uani 0.50 1 d PDU A -1
F5 F 0.4975(15) 0.5484(13) 0.2150(5) 0.083(3) Uani 0.50 1 d PDU A -1
F6 F 0.5296(12) 0.3782(11) 0.2201(4) 0.053(2) Uani 0.50 1 d PDU A -1
F7 F 0.361(2) 0.3678(14) 0.2424(5) 0.110(3) Uani 0.50 1 d PDU A -1
F8 F 0.415(2) 0.5438(18) 0.2082(5) 0.110(3) Uani 0.50 1 d PDU A -1
F9 F 0.5992(11) 0.7437(9) 0.2511(3) 0.053(2) Uani 0.50 1 d PDU A -1
C10 C 0.4071(14) 0.4977(13) 0.2407(4) 0.103(3) Uani 0.50 1 d PDU A -1
F10 F 0.4192(12) 0.5877(16) 0.2756(5) 0.083(3) Uani 0.50 1 d PDU A -1
F11 F 0.5648(16) 0.4484(12) 0.2898(4) 0.076(4) Uani 0.50 1 d PDU A -1
F12 F 0.7085(13) 0.6009(15) 0.2565(3) 0.081(4) Uani 0.50 1 d PDU A -1
F13 F 0.6398(15) 0.7402(13) 0.3186(5) 0.059(3) Uani 0.50 1 d PDU A -1
F14 F 0.5741(13) 0.5494(14) 0.3432(3) 0.066(3) Uani 0.50 1 d PDU A -1
F15 F 0.7766(19) 0.5488(13) 0.3348(3) 0.058(4) Uani 0.50 1 d PDU A -1
F16 F 0.8539(17) 0.7215(15) 0.2995(3) 0.111(7) Uani 0.50 1 d PDU A -1
C7 C 0.3719(12) 0.2702(11) 0.1605(3) 0.059(3) Uani 0.50 1 d PDU A -1
C8 C 0.3274(10) 0.3196(12) 0.1921(3) 0.054(3) Uani 0.50 1 d PDU A -1
C9 C 0.4414(12) 0.4171(13) 0.2155(4) 0.063(2) Uani 0.50 1 d PDU A -1
C11 C 0.5283(11) 0.6145(10) 0.2579(3) 0.103(3) Uani 0.50 1 d PDU A -1
C12 C 0.6118(11) 0.5728(12) 0.2795(3) 0.063(2) Uani 0.50 1 d PDU A -1
C13 C 0.6452(12) 0.6290(12) 0.3169(3) 0.054(3) Uani 0.50 1 d PDU A -1
C14 C 0.7848(13) 0.6647(11) 0.3285(3) 0.059(3) Uani 0.50 1 d PDU A -1
N1 N 0.3333 0.6667 0.4759(2) 0.020(2) Uani 1 3 d SD . .
H1AN H 0.3333 0.6667 0.4518(2) 0.030 Uiso 0.50 3 d SPD B 1
H2AN H 0.279(6) 0.5822(14) 0.4840(3) 0.030 Uiso 0.50 1 d PD C 1
H1BN H 0.3333 0.6667 0.5001(2) 0.030 Uiso 0.50 3 d SPD D 2
H2BN H 0.318(13) 0.586(4) 0.4679(3) 0.030 Uiso 0.50 1 d PD E 2
O1 O 0.2758(5) 0.4362(5) 0.51060(16) 0.0306(12) Uani 1 1 d D . .
O2 O 0.3412(6) 0.4556(6) 0.44078(17) 0.0376(14) Uani 1 1 d D . .
N2 N 0.3333 0.6667 0.5516(3) 0.029(2) Uani 1 3 d S . .
N3 N 0.3333 0.6667 0.4018(3) 0.039(3) Uani 1 3 d S . .
C1 C 0.2714(9) 0.5341(8) 0.5637(2) 0.0369(19) Uani 1 1 d . . .
H1A H 0.1778 0.4953 0.5609 0.044 Uiso 1 1 calc R . .
H1B H 0.2890 0.5344 0.5883 0.044 Uiso 1 1 calc R . .
C2 C 0.3142(9) 0.4502(8) 0.5453(2) 0.0368(19) Uani 1 1 d . . .
H2A H 0.4082 0.4899 0.5468 0.044 Uiso 1 1 calc R . .
H2B H 0.2752 0.3652 0.5564 0.044 Uiso 1 1 calc R . .
C3 C 0.3013(9) 0.3465(8) 0.4931(2) 0.0365(19) Uani 1 1 d . . .
H3A H 0.2526 0.2614 0.5040 0.044 Uiso 1 1 calc R . .
H3B H 0.3934 0.3748 0.4947 0.044 Uiso 1 1 calc R . .
C4 C 0.2643(8) 0.3377(8) 0.4573(3) 0.038(2) Uani 1 1 d . . .
H4A H 0.2742 0.2700 0.4459 0.046 Uiso 1 1 calc R . .
H4B H 0.1734 0.3144 0.4557 0.046 Uiso 1 1 calc R . .
C5 C 0.3089(13) 0.4477(11) 0.4052(3) 0.058(3) Uani 1 1 d . . .
H5A H 0.2151 0.4089 0.4028 0.070 Uiso 1 1 calc R . .
H5B H 0.3348 0.3919 0.3934 0.070 Uiso 1 1 calc R . .
C6 C 0.3736(13) 0.5768(12) 0.3890(3) 0.056(3) Uani 1 1 d . . .
H6A H 0.4669 0.6159 0.3924 0.068 Uiso 1 1 calc R . .
H6B H 0.3573 0.5660 0.3642 0.068 Uiso 1 1 calc R . .


_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
I2 C7 2.111(10) . ?
I3 C14 2.110(10) . ?
F1 C7 1.377(6) . ?
F2 C7 1.378(6) . ?
F3 C8 1.377(6) . ?
F4 C8 1.377(6) . ?
F5 F8 1.01(2) . ?
F5 C9 1.379(6) . ?
F5 C10 1.38(3) . ?
F5 C11 1.82(2) . ?
F6 C9 1.375(6) . ?
F7 C9 1.36(3) . ?
F7 C10 1.380(6) . ?
F8 C10 1.378(6) . ?
F8 C9 1.74(3) . ?
F9 C11 1.379(6) . ?
C10 C9 1.582(9) . ?
C10 C11 1.589(9) . ?
C10 F10 1.71(2) . ?
F10 C11 1.378(6) . ?
F11 C12 1.375(6) . ?
F12 C12 1.377(6) . ?
F13 C13 1.379(6) . ?
F14 C13 1.380(6) . ?
F15 C14 1.377(6) . ?
F16 C14 1.375(6) . ?
C7 C8 1.583(9) . ?
C8 C9 1.583(9) . ?
C11 C12 1.583(9) . ?
C12 C13 1.583(9) . ?
C13 C14 1.585(9) . ?
N1 H1AN 0.9500(10) . ?
N1 H2AN 0.9500(12) . ?
N1 H1BN 0.9500(10) . ?
N1 H2BN 0.9500(12) . ?
O1 C2 1.424(11) . ?
O1 C3 1.441(9) . ?
O2 C4 1.410(11) . ?
O2 C5 1.441(12) . ?
N2 C1 1.467(9) . ?
N2 C1 1.467(9) 3_565 ?
N2 C1 1.467(9) 2_665 ?
N3 C6 1.483(11) 3_565 ?
N3 C6 1.483(11) 2_665 ?
N3 C6 1.483(11) . ?
C1 C2 1.528(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.465(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.494(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F8 F5 C9 92.1(16) . . ?
F8 F5 C10 68.3(13) . . ?
C9 F5 C10 69.9(8) . . ?
F8 F5 C11 104.6(19) . . ?
C9 F5 C11 111.6(12) . . ?
C10 F5 C11 57.6(8) . . ?
C9 F7 C10 70.6(8) . . ?
F5 F8 C10 68.9(17) . . ?
F5 F8 C9 52.5(12) . . ?
C10 F8 C9 59.7(8) . . ?
F8 C10 F7 114.4(10) . . ?
F8 C10 F5 42.8(12) . . ?
F7 C10 F5 108.7(12) . . ?
F8 C10 C9 71.5(12) . . ?
F7 C10 C9 54.0(11) . . ?
F5 C10 C9 54.9(6) . . ?
F8 C10 C11 100.8(14) . . ?
F7 C10 C11 131.1(11) . . ?
F5 C10 C11 75.2(10) . . ?
C9 C10 C11 113.9(8) . . ?
F8 C10 F10 121.3(15) . . ?
F7 C10 F10 122.8(15) . . ?
F5 C10 F10 120.3(11) . . ?
C9 C10 F10 158.1(11) . . ?
C11 C10 F10 49.2(5) . . ?
C11 F10 C10 60.8(8) . . ?
F1 C7 F2 113.2(11) . . ?
F1 C7 C8 101.7(10) . . ?
F2 C7 C8 100.7(11) . . ?
F1 C7 I2 113.2(8) . . ?
F2 C7 I2 111.0(8) . . ?
C8 C7 I2 116.2(9) . . ?
F4 C8 F3 110.6(10) . . ?
F4 C8 C7 105.3(13) . . ?
F3 C8 C7 103.8(10) . . ?
F4 C8 C9 98.7(12) . . ?
F3 C8 C9 123.5(12) . . ?
C7 C8 C9 113.7(9) . . ?
F7 C9 F6 104.6(16) . . ?
F7 C9 F5 110.4(12) . . ?
F6 C9 F5 112.1(10) . . ?
F7 C9 C10 55.4(6) . . ?
F6 C9 C10 127.9(11) . . ?
F5 C9 C10 55.2(11) . . ?
F7 C9 C8 87.8(12) . . ?
F6 C9 C8 110.9(8) . . ?
F5 C9 C8 126.4(13) . . ?
C10 C9 C8 115.0(9) . . ?
F7 C9 F8 96.4(10) . . ?
F6 C9 F8 147.0(13) . . ?
F5 C9 F8 35.4(9) . . ?
C10 C9 F8 48.8(6) . . ?
C8 C9 F8 94.9(9) . . ?
F10 C11 F9 110.1(10) . . ?
F10 C11 C12 110.0(10) . . ?
F9 C11 C12 109.2(9) . . ?
F10 C11 C10 70.0(10) . . ?
F9 C11 C10 134.4(10) . . ?
C12 C11 C10 113.3(7) . . ?
F10 C11 F5 113.7(11) . . ?
F9 C11 F5 101.2(10) . . ?
C12 C11 F5 112.3(9) . . ?
C10 C11 F5 47.3(8) . . ?
F11 C12 F12 107.3(10) . . ?
F11 C12 C11 121.7(11) . . ?
F12 C12 C11 99.7(12) . . ?
F11 C12 C13 94.2(10) . . ?
F12 C12 C13 119.9(9) . . ?
C11 C12 C13 115.3(9) . . ?
F13 C13 F14 109.0(10) . . ?
F13 C13 C12 109.8(10) . . ?
F14 C13 C12 117.4(11) . . ?
F13 C13 C14 106.4(11) . . ?
F14 C13 C14 100.5(10) . . ?
C12 C13 C14 113.0(8) . . ?
F16 C14 F15 111.9(11) . . ?
F16 C14 C13 101.3(11) . . ?
F15 C14 C13 104.4(11) . . ?
F16 C14 I3 113.4(8) . . ?
F15 C14 I3 112.3(8) . . ?
C13 C14 I3 112.7(9) . . ?
H1AN N1 H2AN 109.4(6) . . ?
H1BN N1 H2BN 109.3(6) . . ?
C2 O1 C3 111.5(6) . . ?
C4 O2 C5 111.0(8) . . ?
C1 N2 C1 110.1(6) . 3_565 ?
C1 N2 C1 110.1(6) . 2_665 ?
C1 N2 C1 110.1(6) 3_565 2_665 ?
C6 N3 C6 109.0(7) 3_565 2_665 ?
C6 N3 C6 109.0(7) 3_565 . ?
C6 N3 C6 109.0(7) 2_665 . ?
N2 C1 C2 114.5(7) . . ?
N2 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N2 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
O1 C2 C1 109.4(7) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 109.9(7) . . ?
O1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 110.2(7) . . ?
O2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C5 C6 111.2(9) . . ?
O2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
O2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 115.2(10) . . ?
N3 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?

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
C9 F5 F8 C10 67.3(10) . . . . ?
C11 F5 F8 C10 -45.6(10) . . . . ?
C10 F5 F8 C9 -67.3(10) . . . . ?
C11 F5 F8 C9 -112.9(15) . . . . ?
F5 F8 C10 F7 -92(2) . . . . ?
C9 F8 C10 F7 -33.5(15) . . . . ?
C9 F8 C10 F5 58.0(13) . . . . ?
F5 F8 C10 C9 -58.0(13) . . . . ?
F5 F8 C10 C11 53.8(14) . . . . ?
C9 F8 C10 C11 111.7(7) . . . . ?
F5 F8 C10 F10 102.3(18) . . . . ?
C9 F8 C10 F10 160.3(14) . . . . ?
C9 F7 C10 F8 40.4(18) . . . . ?
C9 F7 C10 F5 -5.4(13) . . . . ?
C9 F7 C10 C11 -91.7(15) . . . . ?
C9 F7 C10 F10 -153.7(12) . . . . ?
C9 F5 C10 F8 -100.8(18) . . . . ?
C11 F5 C10 F8 125.0(16) . . . . ?
F8 F5 C10 F7 106.1(17) . . . . ?
C9 F5 C10 F7 5.3(13) . . . . ?
C11 F5 C10 F7 -128.9(12) . . . . ?
F8 F5 C10 C9 100.8(18) . . . . ?
C11 F5 C10 C9 -134.2(8) . . . . ?
F8 F5 C10 C11 -125.0(16) . . . . ?
C9 F5 C10 C11 134.2(8) . . . . ?
F8 F5 C10 F10 -105(2) . . . . ?
C9 F5 C10 F10 154.5(14) . . . . ?
C11 F5 C10 F10 20.3(11) . . . . ?
F8 C10 F10 C11 -76.5(19) . . . . ?
F7 C10 F10 C11 118.5(14) . . . . ?
F5 C10 F10 C11 -26.3(15) . . . . ?
C9 C10 F10 C11 44(4) . . . . ?
F1 C7 C8 F4 56.5(13) . . . . ?
F2 C7 C8 F4 173.1(11) . . . . ?
I2 C7 C8 F4 -66.9(12) . . . . ?
F1 C7 C8 F3 172.8(11) . . . . ?
F2 C7 C8 F3 -70.6(13) . . . . ?
I2 C7 C8 F3 49.4(13) . . . . ?
F1 C7 C8 C9 -50.5(14) . . . . ?
F2 C7 C8 C9 66.1(13) . . . . ?
I2 C7 C8 C9 -173.8(10) . . . . ?
C10 F7 C9 F6 126.2(10) . . . . ?
C10 F7 C9 F5 5.5(13) . . . . ?
C10 F7 C9 C8 -122.7(10) . . . . ?
C10 F7 C9 F8 -28.1(10) . . . . ?
F8 F5 C9 F7 -71(2) . . . . ?
C10 F5 C9 F7 -5.5(13) . . . . ?
C11 F5 C9 F7 35.1(15) . . . . ?
F8 F5 C9 F6 172.4(19) . . . . ?
C10 F5 C9 F6 -121.6(14) . . . . ?
C11 F5 C9 F6 -81.1(16) . . . . ?
F8 F5 C9 C10 -66.0(15) . . . . ?
C11 F5 C9 C10 40.6(9) . . . . ?
F8 F5 C9 C8 31(2) . . . . ?
C10 F5 C9 C8 97.4(15) . . . . ?
C11 F5 C9 C8 137.9(13) . . . . ?
C10 F5 C9 F8 66.0(15) . . . . ?
C11 F5 C9 F8 107(2) . . . . ?
F8 C10 C9 F7 -141.5(16) . . . . ?
F5 C10 C9 F7 173.8(15) . . . . ?
C11 C10 C9 F7 124.5(14) . . . . ?
F10 C10 C9 F7 89(4) . . . . ?
F8 C10 C9 F6 137.0(19) . . . . ?
F7 C10 C9 F6 -81(2) . . . . ?
F5 C10 C9 F6 92.3(17) . . . . ?
C11 C10 C9 F6 43(2) . . . . ?
F10 C10 C9 F6 8(5) . . . . ?
F8 C10 C9 F5 44.7(12) . . . . ?
F7 C10 C9 F5 -173.8(15) . . . . ?
C11 C10 C9 F5 -49.2(13) . . . . ?
F10 C10 C9 F5 -85(4) . . . . ?
F8 C10 C9 C8 -73.5(16) . . . . ?
F7 C10 C9 C8 68.1(16) . . . . ?
F5 C10 C9 C8 -118.2(16) . . . . ?
C11 C10 C9 C8 -167.4(11) . . . . ?
F10 C10 C9 C8 157(3) . . . . ?
F7 C10 C9 F8 141.5(16) . . . . ?
F5 C10 C9 F8 -44.7(12) . . . . ?
C11 C10 C9 F8 -93.9(16) . . . . ?
F10 C10 C9 F8 -129(4) . . . . ?
F4 C8 C9 F7 102.3(15) . . . . ?
F3 C8 C9 F7 -19.6(16) . . . . ?
C7 C8 C9 F7 -146.7(13) . . . . ?
F4 C8 C9 F6 -152.9(16) . . . . ?
F3 C8 C9 F6 85.2(17) . . . . ?
C7 C8 C9 F6 -41.9(18) . . . . ?
F4 C8 C9 F5 -11.5(19) . . . . ?
F3 C8 C9 F5 -133.4(19) . . . . ?
C7 C8 C9 F5 99.5(16) . . . . ?
F4 C8 C9 C10 52.5(18) . . . . ?
F3 C8 C9 C10 -69.4(19) . . . . ?
C7 C8 C9 C10 163.5(13) . . . . ?
F4 C8 C9 F8 6.1(15) . . . . ?
F3 C8 C9 F8 -115.8(15) . . . . ?
C7 C8 C9 F8 117.1(13) . . . . ?
F5 F8 C9 F7 117(2) . . . . ?
C10 F8 C9 F7 31.0(12) . . . . ?
F5 F8 C9 F6 -13(3) . . . . ?
C10 F8 C9 F6 -99(2) . . . . ?
C10 F8 C9 F5 -86(2) . . . . ?
F5 F8 C9 C10 86(2) . . . . ?
F5 F8 C9 C8 -155(2) . . . . ?
C10 F8 C9 C8 119.3(14) . . . . ?
C10 F10 C11 F9 131.2(11) . . . . ?
C10 F10 C11 C12 -108.4(9) . . . . ?
C10 F10 C11 F5 18.5(11) . . . . ?
F8 C10 C11 F10 122.2(16) . . . . ?
F7 C10 C11 F10 -101(2) . . . . ?
F5 C10 C11 F10 156.7(13) . . . . ?
C9 C10 C11 F10 -163.4(16) . . . . ?
F8 C10 C11 F9 23.3(17) . . . . ?
F7 C10 C11 F9 159.8(19) . . . . ?
F5 C10 C11 F9 57.8(14) . . . . ?
C9 C10 C11 F9 97.6(17) . . . . ?
F10 C10 C11 F9 -98.9(15) . . . . ?
F8 C10 C11 C12 -134.0(16) . . . . ?
F7 C10 C11 C12 2.6(19) . . . . ?
F5 C10 C11 C12 -99.5(11) . . . . ?
C9 C10 C11 C12 -59.6(14) . . . . ?
F10 C10 C11 C12 103.8(11) . . . . ?
F8 C10 C11 F5 -34.5(12) . . . . ?
F7 C10 C11 F5 102.0(18) . . . . ?
C9 C10 C11 F5 39.9(9) . . . . ?
F10 C10 C11 F5 -156.7(13) . . . . ?
F8 F5 C11 F10 27.9(18) . . . . ?
C9 F5 C11 F10 -70.3(13) . . . . ?
C10 F5 C11 F10 -24.0(13) . . . . ?
F8 F5 C11 F9 -90.1(16) . . . . ?
C9 F5 C11 F9 171.7(11) . . . . ?
C10 F5 C11 F9 -141.9(10) . . . . ?
F8 F5 C11 C12 153.6(13) . . . . ?
C9 F5 C11 C12 55.4(14) . . . . ?
C10 F5 C11 C12 101.7(9) . . . . ?
F8 F5 C11 C10 51.9(12) . . . . ?
C9 F5 C11 C10 -46.3(10) . . . . ?
F10 C11 C12 F11 59.3(15) . . . . ?
F9 C11 C12 F11 -179.8(12) . . . . ?
C10 C11 C12 F11 -16.9(14) . . . . ?
F5 C11 C12 F11 -68.4(14) . . . . ?
F10 C11 C12 F12 176.6(11) . . . . ?
F9 C11 C12 F12 -62.5(12) . . . . ?
C10 C11 C12 F12 100.5(12) . . . . ?
F5 C11 C12 F12 48.9(13) . . . . ?
F10 C11 C12 C13 -53.5(14) . . . . ?
F9 C11 C12 C13 67.4(13) . . . . ?
C10 C11 C12 C13 -129.7(10) . . . . ?
F5 C11 C12 C13 178.8(9) . . . . ?
F11 C12 C13 F13 -152.2(13) . . . . ?
F12 C12 C13 F13 95.0(16) . . . . ?
C11 C12 C13 F13 -24.1(13) . . . . ?
F11 C12 C13 F14 -27.1(14) . . . . ?
F12 C12 C13 F14 -139.9(15) . . . . ?
C11 C12 C13 F14 101.0(14) . . . . ?
F11 C12 C13 C14 89.2(13) . . . . ?
F12 C12 C13 C14 -23.6(16) . . . . ?
C11 C12 C13 C14 -142.7(9) . . . . ?
F13 C13 C14 F16 -78.5(13) . . . . ?
F14 C13 C14 F16 168.0(11) . . . . ?
C12 C13 C14 F16 42.0(13) . . . . ?
F13 C13 C14 F15 165.1(11) . . . . ?
F14 C13 C14 F15 51.5(12) . . . . ?
C12 C13 C14 F15 -74.4(11) . . . . ?
F13 C13 C14 I3 43.0(12) . . . . ?
F14 C13 C14 I3 -70.6(11) . . . . ?
C12 C13 C14 I3 163.5(8) . . . . ?
C1 N2 C1 C2 164.6(8) 3_565 . . . ?
C1 N2 C1 C2 -73.8(14) 2_665 . . . ?
C3 O1 C2 C1 -173.6(7) . . . . ?
N2 C1 C2 O1 -65.3(10) . . . . ?
C2 O1 C3 C4 -178.2(7) . . . . ?
C5 O2 C4 C3 178.3(8) . . . . ?
O1 C3 C4 O2 64.7(9) . . . . ?
C4 O2 C5 C6 170.2(9) . . . . ?
C6 N3 C6 C5 -72.9(16) 3_565 . . . ?
C6 N3 C6 C5 168.3(10) 2_665 . . . ?
O2 C5 C6 N3 -65.0(14) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.567
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.218
