# 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_re194t1
_database_code_depnum_ccdc_archive 'CCDC 1505921'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2016-10-26 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(C8 F16 I2), 2(Br 1-)'
_chemical_formula_sum            'C60 H72 Br2 F48 I6 K2 N4 O12'
_chemical_formula_weight         2952.64

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           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                   11.727(2)
_cell_length_b                   11.727
_cell_length_c                   20.290(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2416.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    127(2)
_cell_measurement_reflns_used    11486
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      33.861

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1414
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_absorpt_correction_T_min  0.849781
_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            35618
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         34.30
_reflns_number_total             6464
_reflns_number_gt                5316
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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)+(0.0521P)²+0.4348P] 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         6464
_refine_ls_number_parameters     329
_refine_ls_number_restraints     569
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.479
_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 0.0000 0.37356(2) 0.02294(10) Uani 1 3 d S . .
I1 I 0.222924(18) 0.163430(19) 0.259030(9) 0.02455(7) Uani 1 1 d D . .
C7A C 0.3592(9) 0.2267(9) 0.1777(4) 0.046(2) Uani 0.657(4) 1 d PDU A 1
F1A F 0.3233(9) 0.1228(5) 0.1368(3) 0.107(3) Uani 0.657(4) 1 d PDU A 1
F2A F 0.4793(5) 0.2690(10) 0.1992(4) 0.111(4) Uani 0.657(4) 1 d PDU A 1
C8A C 0.3546(9) 0.3286(9) 0.1352(4) 0.0360(7) Uani 0.657(4) 1 d PDU A 1
F3A F 0.4151(8) 0.4437(4) 0.1711(2) 0.095(3) Uani 0.657(4) 1 d PDU A 1
F4A F 0.2372(6) 0.3035(11) 0.1222(3) 0.113(4) Uani 0.657(4) 1 d PDU A 1
C9A C 0.4343(6) 0.3611(6) 0.0695(3) 0.0327(11) Uani 0.657(4) 1 d PDU A 1
F5A F 0.3613(6) 0.2643(5) 0.02835(19) 0.104(3) Uani 0.657(4) 1 d PDU A 1
F6A F 0.5527(9) 0.3690(10) 0.0841(6) 0.070(3) Uani 0.657(4) 1 d PDU A 1
C10A C 0.4535(6) 0.4717(6) 0.0300(3) 0.0360(7) Uani 0.657(4) 1 d PDU . 1
F7A F 0.5590(5) 0.5895(4) 0.07322(17) 0.0683(16) Uani 0.657(4) 1 d PDU A 1
F8A F 0.3488(8) 0.4837(10) 0.0280(5) 0.069(3) Uani 0.657(4) 1 d PDU A 1
C7B C 0.3813(14) 0.2630(12) 0.1904(6) 0.033(3) Uani 0.343(4) 1 d PDU A 2
F1B F 0.4861(6) 0.3588(8) 0.2218(3) 0.0395(17) Uani 0.343(4) 1 d PDU A 2
F2B F 0.4120(10) 0.1724(9) 0.1687(4) 0.042(2) Uani 0.343(4) 1 d PDU A 2
C8B C 0.3577(16) 0.3284(15) 0.1307(7) 0.0360(7) Uani 0.34 1 d PDU A 2
F3B F 0.2614(10) 0.2201(8) 0.0955(4) 0.070(3) Uani 0.343(4) 1 d PDU A 2
F4B F 0.3012(12) 0.3917(10) 0.1539(4) 0.053(3) Uani 0.343(4) 1 d PDU A 2
C9B C 0.4715(10) 0.4157(10) 0.0884(5) 0.032(2) Uani 0.343(4) 1 d PDU A 2
F5B F 0.5387(9) 0.5293(7) 0.1214(4) 0.067(3) Uani 0.343(4) 1 d PDU A 2
F6B F 0.5329(18) 0.3488(18) 0.0727(10) 0.065(5) Uani 0.343(4) 1 d PDU A 2
C10B C 0.4939(10) 0.5165(11) 0.0385(6) 0.0360(7) Uani 0.34 1 d PDU . 2
F7B F 0.6088(9) 0.6598(9) 0.0152(4) 0.079(3) Uani 0.343(4) 1 d PDU A 2
F8B F 0.3869(12) 0.5299(16) 0.0349(10) 0.052(3) Uani 0.343(4) 1 d PDU A 2
K1 K 0.3333 0.6667 0.44239(4) 0.01513(16) Uani 1 3 d S . .
N1 N 0.3333 0.6667 0.58658(18) 0.0164(6) Uani 1 3 d S . .
C1 C 0.2786(3) 0.5304(3) 0.60971(13) 0.0198(5) Uani 1 1 d D . .
H1A H 0.256(3) 0.522(4) 0.6537(11) 0.024 Uiso 1 1 d D . .
H1B H 0.341(3) 0.506(4) 0.6019(16) 0.024 Uiso 1 1 d D . .
C2 C 0.1564(3) 0.4316(3) 0.57244(13) 0.0209(5) Uani 1 1 d D . .
H2A H 0.129(3) 0.348(2) 0.5887(18) 0.025 Uiso 1 1 d D . .
H2B H 0.089(3) 0.450(3) 0.5783(18) 0.025 Uiso 1 1 d D . .
O1 O 0.18767(18) 0.43576(18) 0.50433(9) 0.0179(3) Uani 1 1 d . . .
C3 C 0.0824(3) 0.3337(3) 0.46790(14) 0.0213(5) Uani 1 1 d D . .
H3A H 0.005(3) 0.333(3) 0.4779(18) 0.026 Uiso 1 1 d D . .
H3B H 0.076(3) 0.255(3) 0.4779(19) 0.026 Uiso 1 1 d D . .
C4 C 0.1108(3) 0.3613(3) 0.39513(14) 0.0220(5) Uani 1 1 d D . .
H4A H 0.193(2) 0.370(4) 0.3865(18) 0.026 Uiso 1 1 d D . .
H4B H 0.047(3) 0.288(3) 0.3726(17) 0.026 Uiso 1 1 d D . .
O2 O 0.10547(19) 0.47736(19) 0.38003(10) 0.0196(4) Uani 1 1 d . . .
C5 C 0.0960(3) 0.4960(3) 0.31067(15) 0.0226(5) Uani 1 1 d D . .
H5A H 0.067(3) 0.557(3) 0.3090(19) 0.027 Uiso 1 1 d D . .
H5B H 0.027(3) 0.417(2) 0.2936(18) 0.027 Uiso 1 1 d D . .
C6 C 0.2234(3) 0.5404(3) 0.27296(14) 0.0222(5) Uani 1 1 d D . .
H6A H 0.246(4) 0.473(3) 0.2758(17) 0.027 Uiso 1 1 d D . .
H6B H 0.205(4) 0.545(3) 0.2289(11) 0.027 Uiso 1 1 d D . .
N2 N 0.3333 0.6667 0.29666(18) 0.0178(7) Uani 1 3 d S . .


_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 C7B 2.142(13) . ?
I1 C7A 2.154(8) . ?
C7A F2A 1.311(11) . ?
C7A F1A 1.356(10) . ?
C7A C8A 1.497(10) . ?
C8A F4A 1.283(10) . ?
C8A F3A 1.378(10) . ?
C8A C9A 1.562(8) . ?
C9A F5A 1.322(7) . ?
C9A F6A 1.376(10) . ?
C9A C10A 1.444(8) . ?
C10A F8A 1.304(8) . ?
C10A C10A 1.546(11) 4_665 ?
C10A F7A 1.581(7) . ?
C7B F1B 1.342(14) . ?
C7B F2B 1.353(14) . ?
C7B C8B 1.531(15) . ?
C8B F4B 1.306(15) . ?
C8B F3B 1.401(16) . ?
C8B C9B 1.483(14) . ?
C9B F5B 1.339(11) . ?
C9B F6B 1.342(12) . ?
C9B C10B 1.477(11) . ?
F5B C10B 1.746(14) . ?
C10B F8B 1.343(14) . ?
C10B F7B 1.612(12) . ?
C10B C10B 1.63(2) 4_665 ?
K1 O1 2.6841(19) 3_565 ?
K1 O1 2.6841(19) 2_665 ?
K1 O1 2.6841(19) . ?
K1 O2 2.7816(19) 3_565 ?
K1 O2 2.782(2) . ?
K1 O2 2.782(2) 2_665 ?
K1 N1 2.926(4) . ?
K1 N2 2.957(4) . ?
K1 C4 3.348(3) 3_565 ?
K1 C4 3.348(3) . ?
K1 C4 3.348(3) 2_665 ?
N1 C1 1.470(3) 3_565 ?
N1 C1 1.470(3) 2_665 ?
N1 C1 1.470(3) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.921(19) . ?
C1 H1B 0.924(19) . ?
C2 O1 1.424(3) . ?
C2 H2A 0.927(19) . ?
C2 H2B 0.928(19) . ?
O1 C3 1.423(3) . ?
C3 C4 1.512(4) . ?
C3 H3A 0.922(19) . ?
C3 H3B 0.911(19) . ?
C4 O2 1.426(3) . ?
C4 H4A 0.939(19) . ?
C4 H4B 0.933(19) . ?
O2 C5 1.437(3) . ?
C5 C6 1.520(4) . ?
C5 H5A 0.940(19) . ?
C5 H5B 0.94(2) . ?
C6 N2 1.475(3) . ?
C6 H6A 0.946(19) . ?
C6 H6B 0.927(19) . ?
N2 C6 1.475(3) 3_565 ?
N2 C6 1.475(3) 2_665 ?

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
C7B I1 C7A 12.1(4) . . ?
F2A C7A F1A 109.7(9) . . ?
F2A C7A C8A 110.5(8) . . ?
F1A C7A C8A 104.2(7) . . ?
F2A C7A I1 110.3(6) . . ?
F1A C7A I1 108.4(5) . . ?
C8A C7A I1 113.5(6) . . ?
F4A C8A F3A 107.6(9) . . ?
F4A C8A C7A 113.5(8) . . ?
F3A C8A C7A 105.8(7) . . ?
F4A C8A C9A 108.8(7) . . ?
F3A C8A C9A 105.0(6) . . ?
C7A C8A C9A 115.5(7) . . ?
F5A C9A F6A 113.0(7) . . ?
F5A C9A C10A 99.4(5) . . ?
F6A C9A C10A 111.1(6) . . ?
F5A C9A C8A 106.2(5) . . ?
F6A C9A C8A 107.1(7) . . ?
C10A C9A C8A 119.9(6) . . ?
F8A C10A C9A 112.4(6) . . ?
F8A C10A C10A 115.5(7) . 4_665 ?
C9A C10A C10A 125.6(7) . 4_665 ?
F8A C10A F7A 106.9(7) . . ?
C9A C10A F7A 100.3(4) . . ?
C10A C10A F7A 89.2(5) 4_665 . ?
F1B C7B F2B 108.7(12) . . ?
F1B C7B C8B 106.1(10) . . ?
F2B C7B C8B 108.7(11) . . ?
F1B C7B I1 109.1(8) . . ?
F2B C7B I1 106.4(8) . . ?
C8B C7B I1 117.5(10) . . ?
F4B C8B F3B 106.9(13) . . ?
F4B C8B C9B 110.7(11) . . ?
F3B C8B C9B 111.7(11) . . ?
F4B C8B C7B 105.7(11) . . ?
F3B C8B C7B 102.4(11) . . ?
C9B C8B C7B 118.5(13) . . ?
F5B C9B F6B 118.6(12) . . ?
F5B C9B C10B 76.5(8) . . ?
F6B C9B C10B 111.9(11) . . ?
F5B C9B C8B 106.1(9) . . ?
F6B C9B C8B 107.1(12) . . ?
C10B C9B C8B 133.5(11) . . ?
C9B F5B C10B 55.3(6) . . ?
F8B C10B C9B 109.1(11) . . ?
F8B C10B F7B 101.8(10) . . ?
C9B C10B F7B 139.2(10) . . ?
F8B C10B C10B 100.0(13) . 4_665 ?
C9B C10B C10B 117.9(12) . 4_665 ?
F7B C10B C10B 80.8(8) . 4_665 ?
F8B C10B F5B 107.5(12) . . ?
C9B C10B F5B 48.2(6) . . ?
F7B C10B F5B 97.7(7) . . ?
C10B C10B F5B 152.1(12) 4_665 . ?
O1 K1 O1 99.85(5) 3_565 2_665 ?
O1 K1 O1 99.85(5) 3_565 . ?
O1 K1 O1 99.85(5) 2_665 . ?
O1 K1 O2 62.29(6) 3_565 3_565 ?
O1 K1 O2 101.89(6) 2_665 3_565 ?
O1 K1 O2 153.88(6) . 3_565 ?
O1 K1 O2 101.89(6) 3_565 . ?
O1 K1 O2 153.88(6) 2_665 . ?
O1 K1 O2 62.29(6) . . ?
O2 K1 O2 100.93(5) 3_565 . ?
O1 K1 O2 153.88(6) 3_565 2_665 ?
O1 K1 O2 62.29(6) 2_665 2_665 ?
O1 K1 O2 101.89(6) . 2_665 ?
O2 K1 O2 100.93(5) 3_565 2_665 ?
O2 K1 O2 100.93(5) . 2_665 ?
O1 K1 N1 62.08(4) 3_565 . ?
O1 K1 N1 62.08(4) 2_665 . ?
O1 K1 N1 62.08(4) . . ?
O2 K1 N1 117.06(4) 3_565 . ?
O2 K1 N1 117.06(4) . . ?
O2 K1 N1 117.06(4) 2_665 . ?
O1 K1 N2 117.92(4) 3_565 . ?
O1 K1 N2 117.92(4) 2_665 . ?
O1 K1 N2 117.92(4) . . ?
O2 K1 N2 62.94(4) 3_565 . ?
O2 K1 N2 62.94(4) . . ?
O2 K1 N2 62.94(4) 2_665 . ?
N1 K1 N2 180.000(1) . . ?
O1 K1 C4 44.97(6) 3_565 3_565 ?
O1 K1 C4 118.40(7) 2_665 3_565 ?
O1 K1 C4 129.36(7) . 3_565 ?
O2 K1 C4 24.77(6) 3_565 3_565 ?
O2 K1 C4 87.40(7) . 3_565 ?
O2 K1 C4 124.23(7) 2_665 3_565 ?
N1 K1 C4 106.64(5) . 3_565 ?
N2 K1 C4 73.36(5) . 3_565 ?
O1 K1 C4 118.40(7) 3_565 . ?
O1 K1 C4 129.36(6) 2_665 . ?
O1 K1 C4 44.97(6) . . ?
O2 K1 C4 124.23(7) 3_565 . ?
O2 K1 C4 24.77(6) . . ?
O2 K1 C4 87.40(7) 2_665 . ?
N1 K1 C4 106.64(5) . . ?
N2 K1 C4 73.36(5) . . ?
C4 K1 C4 112.15(5) 3_565 . ?
O1 K1 C4 129.36(7) 3_565 2_665 ?
O1 K1 C4 44.97(6) 2_665 2_665 ?
O1 K1 C4 118.40(7) . 2_665 ?
O2 K1 C4 87.40(7) 3_565 2_665 ?
O2 K1 C4 124.23(7) . 2_665 ?
O2 K1 C4 24.77(6) 2_665 2_665 ?
N1 K1 C4 106.64(5) . 2_665 ?
N2 K1 C4 73.36(5) . 2_665 ?
C4 K1 C4 112.15(5) 3_565 2_665 ?
C4 K1 C4 112.15(5) . 2_665 ?
C1 N1 C1 110.31(16) 3_565 2_665 ?
C1 N1 C1 110.31(16) 3_565 . ?
C1 N1 C1 110.31(16) 2_665 . ?
C1 N1 K1 108.62(17) 3_565 . ?
C1 N1 K1 108.62(17) 2_665 . ?
C1 N1 K1 108.62(17) . . ?
N1 C1 C2 113.7(2) . . ?
N1 C1 H1A 112(2) . . ?
C2 C1 H1A 107(2) . . ?
N1 C1 H1B 107(2) . . ?
C2 C1 H1B 106(2) . . ?
H1A C1 H1B 111(2) . . ?
O1 C2 C1 109.2(2) . . ?
O1 C2 H2A 109(2) . . ?
C1 C2 H2A 109(2) . . ?
O1 C2 H2B 111(2) . . ?
C1 C2 H2B 110(2) . . ?
H2A C2 H2B 108(2) . . ?
C3 O1 C2 112.0(2) . . ?
C3 O1 K1 116.87(15) . . ?
C2 O1 K1 120.79(16) . . ?
O1 C3 C4 108.8(2) . . ?
O1 C3 H3A 109(2) . . ?
C4 C3 H3A 109(2) . . ?
O1 C3 H3B 109(2) . . ?
C4 C3 H3B 109(3) . . ?
H3A C3 H3B 111(3) . . ?
O2 C4 C3 107.7(2) . . ?
O2 C4 K1 54.79(12) . . ?
C3 C4 K1 85.38(15) . . ?
O2 C4 H4A 113(2) . . ?
C3 C4 H4A 108(2) . . ?
K1 C4 H4A 74(2) . . ?
O2 C4 H4B 112(2) . . ?
C3 C4 H4B 107(2) . . ?
K1 C4 H4B 165(2) . . ?
H4A C4 H4B 108(2) . . ?
C4 O2 C5 113.5(2) . . ?
C4 O2 K1 100.43(15) . . ?
C5 O2 K1 116.12(15) . . ?
O2 C5 C6 114.1(2) . . ?
O2 C5 H5A 104(2) . . ?
C6 C5 H5A 113(2) . . ?
O2 C5 H5B 108(2) . . ?
C6 C5 H5B 112(2) . . ?
H5A C5 H5B 106(2) . . ?
N2 C6 C5 113.3(2) . . ?
N2 C6 H6A 110(2) . . ?
C5 C6 H6A 108(2) . . ?
N2 C6 H6B 111(2) . . ?
C5 C6 H6B 107(2) . . ?
H6A C6 H6B 106(2) . . ?
C6 N2 C6 109.92(17) 3_565 . ?
C6 N2 C6 109.92(17) 3_565 2_665 ?
C6 N2 C6 109.92(17) . 2_665 ?
C6 N2 K1 109.02(18) 3_565 . ?
C6 N2 K1 109.02(18) . . ?
C6 N2 K1 109.02(18) 2_665 . ?

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
C7B I1 C7A F2A 50(3) . . . . ?
C7B I1 C7A F1A 170(3) . . . . ?
C7B I1 C7A C8A -74(3) . . . . ?
F2A C7A C8A F4A -168.4(9) . . . . ?
F1A C7A C8A F4A 73.9(10) . . . . ?
I1 C7A C8A F4A -43.8(10) . . . . ?
F2A C7A C8A F3A -50.7(10) . . . . ?
F1A C7A C8A F3A -168.4(7) . . . . ?
I1 C7A C8A F3A 73.8(8) . . . . ?
F2A C7A C8A C9A 65.0(11) . . . . ?
F1A C7A C8A C9A -52.8(10) . . . . ?
I1 C7A C8A C9A -170.5(6) . . . . ?
F4A C8A C9A F5A -50.6(10) . . . . ?
F3A C8A C9A F5A -165.5(7) . . . . ?
C7A C8A C9A F5A 78.4(9) . . . . ?
F4A C8A C9A F6A -171.6(9) . . . . ?
F3A C8A C9A F6A 73.4(9) . . . . ?
C7A C8A C9A F6A -42.7(10) . . . . ?
F4A C8A C9A C10A 60.7(10) . . . . ?
F3A C8A C9A C10A -54.3(9) . . . . ?
C7A C8A C9A C10A -170.3(7) . . . . ?
F5A C9A C10A F8A 75.4(8) . . . . ?
F6A C9A C10A F8A -165.3(8) . . . . ?
C8A C9A C10A F8A -39.5(10) . . . . ?
F5A C9A C10A C10A -74.8(9) . . . 4_665 ?
F6A C9A C10A C10A 44.5(11) . . . 4_665 ?
C8A C9A C10A C10A 170.3(8) . . . 4_665 ?
F5A C9A C10A F7A -171.3(5) . . . . ?
F6A C9A C10A F7A -52.0(7) . . . . ?
C8A C9A C10A F7A 73.8(7) . . . . ?
C7A I1 C7B F1B -161(4) . . . . ?
C7A I1 C7B F2B -43(2) . . . . ?
C7A I1 C7B C8B 79(3) . . . . ?
F1B C7B C8B F4B -76.8(14) . . . . ?
F2B C7B C8B F4B 166.4(12) . . . . ?
I1 C7B C8B F4B 45.5(15) . . . . ?
F1B C7B C8B F3B 171.4(11) . . . . ?
F2B C7B C8B F3B 54.6(14) . . . . ?
I1 C7B C8B F3B -66.3(12) . . . . ?
F1B C7B C8B C9B 47.9(16) . . . . ?
F2B C7B C8B C9B -68.9(16) . . . . ?
I1 C7B C8B C9B 170.2(9) . . . . ?
F4B C8B C9B F5B 45.5(16) . . . . ?
F3B C8B C9B F5B 164.5(12) . . . . ?
C7B C8B C9B F5B -76.8(14) . . . . ?
F4B C8B C9B F6B 173.1(15) . . . . ?
F3B C8B C9B F6B -67.9(17) . . . . ?
C7B C8B C9B F6B 50.8(18) . . . . ?
F4B C8B C9B C10B -41(2) . . . . ?
F3B C8B C9B C10B 78.1(18) . . . . ?
C7B C8B C9B C10B -163.2(13) . . . . ?
F6B C9B F5B C10B 107.8(13) . . . . ?
C8B C9B F5B C10B -131.9(11) . . . . ?
F5B C9B C10B F8B -96.7(13) . . . . ?
F6B C9B C10B F8B 147.6(15) . . . . ?
C8B C9B C10B F8B 3(2) . . . . ?
F5B C9B C10B F7B 40.5(16) . . . . ?
F6B C9B C10B F7B -75(2) . . . . ?
C8B C9B C10B F7B 140.0(16) . . . . ?
F5B C9B C10B C10B 150.2(13) . . . 4_665 ?
F6B C9B C10B C10B 34.5(18) . . . 4_665 ?
C8B C9B C10B C10B -110.3(16) . . . 4_665 ?
F6B C9B C10B F5B -115.7(14) . . . . ?
C8B C9B C10B F5B 99.4(15) . . . . ?
C9B F5B C10B F8B 100.3(11) . . . . ?
C9B F5B C10B F7B -154.6(10) . . . . ?
C9B F5B C10B C10B -70(2) . . . 4_665 ?
O1 K1 N1 C1 15.09(13) 3_565 . . 3_565 ?
O1 K1 N1 C1 135.09(13) 2_665 . . 3_565 ?
O1 K1 N1 C1 -104.91(13) . . . 3_565 ?
O2 K1 N1 C1 45.59(13) 3_565 . . 3_565 ?
O2 K1 N1 C1 -74.41(13) . . . 3_565 ?
O2 K1 N1 C1 165.59(13) 2_665 . . 3_565 ?
N2 K1 N1 C1 66(100) . . . 3_565 ?
C4 K1 N1 C1 21.30(13) 3_565 . . 3_565 ?
C4 K1 N1 C1 -98.70(13) . . . 3_565 ?
C4 K1 N1 C1 141.30(13) 2_665 . . 3_565 ?
O1 K1 N1 C1 -104.91(13) 3_565 . . 2_665 ?
O1 K1 N1 C1 15.09(13) 2_665 . . 2_665 ?
O1 K1 N1 C1 135.09(13) . . . 2_665 ?
O2 K1 N1 C1 -74.41(13) 3_565 . . 2_665 ?
O2 K1 N1 C1 165.59(13) . . . 2_665 ?
O2 K1 N1 C1 45.59(13) 2_665 . . 2_665 ?
N2 K1 N1 C1 -54(100) . . . 2_665 ?
C4 K1 N1 C1 -98.70(13) 3_565 . . 2_665 ?
C4 K1 N1 C1 141.30(13) . . . 2_665 ?
C4 K1 N1 C1 21.30(13) 2_665 . . 2_665 ?
O1 K1 N1 C1 135.09(13) 3_565 . . . ?
O1 K1 N1 C1 -104.91(13) 2_665 . . . ?
O1 K1 N1 C1 15.09(13) . . . . ?
O2 K1 N1 C1 165.59(13) 3_565 . . . ?
O2 K1 N1 C1 45.59(13) . . . . ?
O2 K1 N1 C1 -74.41(13) 2_665 . . . ?
N2 K1 N1 C1 -174(100) . . . . ?
C4 K1 N1 C1 141.30(13) 3_565 . . . ?
C4 K1 N1 C1 21.30(13) . . . . ?
C4 K1 N1 C1 -98.70(13) 2_665 . . . ?
C1 N1 C1 C2 75.2(4) 3_565 . . . ?
C1 N1 C1 C2 -162.7(2) 2_665 . . . ?
K1 N1 C1 C2 -43.8(2) . . . . ?
N1 C1 C2 O1 59.1(3) . . . . ?
C1 C2 O1 C3 172.3(2) . . . . ?
C1 C2 O1 K1 -43.7(3) . . . . ?
O1 K1 O1 C3 107.1(2) 3_565 . . . ?
O1 K1 O1 C3 -150.99(18) 2_665 . . . ?
O2 K1 O1 C3 63.0(2) 3_565 . . . ?
O2 K1 O1 C3 8.75(17) . . . . ?
O2 K1 O1 C3 -87.46(18) 2_665 . . . ?
N1 K1 O1 C3 158.05(19) . . . . ?
N2 K1 O1 C3 -21.95(19) . . . . ?
C4 K1 O1 C3 68.9(2) 3_565 . . . ?
C4 K1 O1 C3 -13.52(17) . . . . ?
C4 K1 O1 C3 -107.25(18) 2_665 . . . ?
O1 K1 O1 C2 -35.22(18) 3_565 . . . ?
O1 K1 O1 C2 66.69(16) 2_665 . . . ?
O2 K1 O1 C2 -79.3(2) 3_565 . . . ?
O2 K1 O1 C2 -133.6(2) . . . . ?
O2 K1 O1 C2 130.22(18) 2_665 . . . ?
N1 K1 O1 C2 15.74(17) . . . . ?
N2 K1 O1 C2 -164.26(17) . . . . ?
C4 K1 O1 C2 -73.4(2) 3_565 . . . ?
C4 K1 O1 C2 -155.8(2) . . . . ?
C4 K1 O1 C2 110.44(18) 2_665 . . . ?
C2 O1 C3 C4 168.2(2) . . . . ?
K1 O1 C3 C4 22.7(3) . . . . ?
O1 C3 C4 O2 -66.8(3) . . . . ?
O1 C3 C4 K1 -16.08(19) . . . . ?
O1 K1 C4 O2 52.24(16) 3_565 . . . ?
O1 K1 C4 O2 -173.73(13) 2_665 . . . ?
O1 K1 C4 O2 126.81(18) . . . . ?
O2 K1 C4 O2 -22.01(17) 3_565 . . . ?
O2 K1 C4 O2 -123.47(18) 2_665 . . . ?
N1 K1 C4 O2 119.04(14) . . . . ?
N2 K1 C4 O2 -60.96(14) . . . . ?
C4 K1 C4 O2 2.65(19) 3_565 . . . ?
C4 K1 C4 O2 -124.58(11) 2_665 . . . ?
O1 K1 C4 C3 -63.22(17) 3_565 . . . ?
O1 K1 C4 C3 70.81(18) 2_665 . . . ?
O1 K1 C4 C3 11.35(14) . . . . ?
O2 K1 C4 C3 -137.47(15) 3_565 . . . ?
O2 K1 C4 C3 -115.5(2) . . . . ?
O2 K1 C4 C3 121.07(16) 2_665 . . . ?
N1 K1 C4 C3 3.57(17) . . . . ?
N2 K1 C4 C3 -176.43(17) . . . . ?
C4 K1 C4 C3 -112.81(18) 3_565 . . . ?
C4 K1 C4 C3 119.96(18) 2_665 . . . ?
C3 C4 O2 C5 -164.5(2) . . . . ?
K1 C4 O2 C5 124.6(2) . . . . ?
C3 C4 O2 K1 70.8(2) . . . . ?
O1 K1 O2 C4 -134.71(15) 3_565 . . . ?
O1 K1 O2 C4 11.1(2) 2_665 . . . ?
O1 K1 O2 C4 -39.72(15) . . . . ?
O2 K1 O2 C4 161.61(14) 3_565 . . . ?
O2 K1 O2 C4 58.07(18) 2_665 . . . ?
N1 K1 O2 C4 -70.16(15) . . . . ?
N2 K1 O2 C4 109.84(15) . . . . ?
C4 K1 O2 C4 -177.54(17) 3_565 . . . ?
C4 K1 O2 C4 67.28(12) 2_665 . . . ?
O1 K1 O2 C5 102.44(18) 3_565 . . . ?
O1 K1 O2 C5 -111.8(2) 2_665 . . . ?
O1 K1 O2 C5 -162.57(19) . . . . ?
O2 K1 O2 C5 38.76(17) 3_565 . . . ?
O2 K1 O2 C5 -64.78(16) 2_665 . . . ?
N1 K1 O2 C5 166.99(16) . . . . ?
N2 K1 O2 C5 -13.01(16) . . . . ?
C4 K1 O2 C5 59.61(18) 3_565 . . . ?
C4 K1 O2 C5 -122.9(2) . . . . ?
C4 K1 O2 C5 -55.6(2) 2_665 . . . ?
C4 O2 C5 C6 -73.9(3) . . . . ?
K1 O2 C5 C6 41.8(3) . . . . ?
O2 C5 C6 N2 -59.7(3) . . . . ?
C5 C6 N2 C6 -76.2(4) . . . 3_565 ?
C5 C6 N2 C6 162.7(2) . . . 2_665 ?
C5 C6 N2 K1 43.3(2) . . . . ?
O1 K1 N2 C6 14.58(13) 3_565 . . 3_565 ?
O1 K1 N2 C6 -105.42(13) 2_665 . . 3_565 ?
O1 K1 N2 C6 134.58(13) . . . 3_565 ?
O2 K1 N2 C6 -15.93(13) 3_565 . . 3_565 ?
O2 K1 N2 C6 104.07(13) . . . 3_565 ?
O2 K1 N2 C6 -135.93(13) 2_665 . . 3_565 ?
N1 K1 N2 C6 -37(100) . . . 3_565 ?
C4 K1 N2 C6 8.37(14) 3_565 . . 3_565 ?
C4 K1 N2 C6 128.37(14) . . . 3_565 ?
C4 K1 N2 C6 -111.63(14) 2_665 . . 3_565 ?
O1 K1 N2 C6 -105.42(13) 3_565 . . . ?
O1 K1 N2 C6 134.58(13) 2_665 . . . ?
O1 K1 N2 C6 14.58(13) . . . . ?
O2 K1 N2 C6 -135.93(13) 3_565 . . . ?
O2 K1 N2 C6 -15.93(13) . . . . ?
O2 K1 N2 C6 104.07(13) 2_665 . . . ?
N1 K1 N2 C6 -157(100) . . . . ?
C4 K1 N2 C6 -111.63(13) 3_565 . . . ?
C4 K1 N2 C6 8.37(13) . . . . ?
C4 K1 N2 C6 128.37(13) 2_665 . . . ?
O1 K1 N2 C6 134.58(13) 3_565 . . 2_665 ?
O1 K1 N2 C6 14.58(13) 2_665 . . 2_665 ?
O1 K1 N2 C6 -105.42(13) . . . 2_665 ?
O2 K1 N2 C6 104.07(13) 3_565 . . 2_665 ?
O2 K1 N2 C6 -135.93(13) . . . 2_665 ?
O2 K1 N2 C6 -15.93(13) 2_665 . . 2_665 ?
N1 K1 N2 C6 83(100) . . . 2_665 ?
C4 K1 N2 C6 128.37(13) 3_565 . . 2_665 ?
C4 K1 N2 C6 -111.63(13) . . . 2_665 ?
C4 K1 N2 C6 8.37(13) 2_665 . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        39.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.123
