# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_doc001-2
_database_code_depnum_ccdc_archive 'CCDC 1402900'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
'Dipotassium Phenylene-1,4-Bis(Trifluoroborate)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 B6 F18 K6 O1'
_chemical_formula_weight         887.75

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a c d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'y+5/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-y-3/4, -x-1/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
'-y-1/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'

_cell_length_a                   17.597(9)
_cell_length_b                   17.597(9)
_cell_length_c                   40.203(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12449(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    439
_cell_measurement_theta_min      5.01
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6976
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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-Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67212
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         5.01
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3565
_reflns_number_gt                2365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002) '
_computing_cell_refinement       'DIRAX (Duisenberg,1992)'
_computing_data_reduction        'EVAL (Nonius, 2002)'
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997), Mercury (Macrae, et. al., 2006)'
_computing_publication_material  'WingX (Farrugia, 1999)'

_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)+(0.0452P)²+18.9397P] 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         3565
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
K1 K 0.2500 -0.00968(5) 0.0000 0.0365(2) Uani 1 2 d S . .
K2 K 0.2500 0.28098(5) 0.0000 0.0342(2) Uani 1 2 d S . .
K3 K 0.2500 0.2500 0.2500 0.0410(2) Uani 1 2 d S . .
K4 K 0.5000 0.2500 0.01854(2) 0.0390(2) Uani 1 2 d S . .
K5 K 0.11876(4) 0.13801(4) 0.06314(2) 0.0476(2) Uani 1 1 d . . .
F1 F 0.25397(9) 0.13200(10) 0.03519(4) 0.0427(4) Uani 1 1 d . . .
F2 F 0.25663(9) 0.13003(9) 0.20604(4) 0.0380(4) Uani 1 1 d . . .
F3 F 0.48139(10) -0.13318(11) 0.03661(4) 0.0484(5) Uani 1 1 d . . .
F4 F 0.38981(10) -0.22375(10) 0.03554(4) 0.0470(5) Uani 1 1 d . . .
F5 F 0.36699(9) 0.19554(10) 0.20955(4) 0.0442(5) Uani 1 1 d . . .
F6 F 0.36747(10) 0.07241(10) 0.02773(4) 0.0487(5) Uani 1 1 d . . .
F7 F 0.36804(10) 0.06593(10) 0.20933(4) 0.0457(5) Uani 1 1 d . . .
F8 F 0.36179(10) 0.20084(10) 0.02991(4) 0.0457(5) Uani 1 1 d . . .
F9 F 0.35711(11) -0.10023(11) 0.03521(4) 0.0586(6) Uani 1 1 d . . .
C10 C 0.33989(14) 0.13110(15) 0.15498(6) 0.0248(6) Uani 1 1 d . . .
C2 C 0.34058(14) 0.13220(14) 0.08396(6) 0.0248(5) Uani 1 1 d . . .
C3 C 0.40653(14) -0.15326(14) 0.08918(6) 0.0241(6) Uani 1 1 d . . .
C4 C 0.34076(15) 0.06386(15) 0.13655(6) 0.0283(6) Uani 1 1 d . . .
H4 H 0.3408 0.0175 0.1477 0.034 Uiso 1 1 calc R . .
C5 C 0.35743(15) -0.20057(15) 0.10698(6) 0.0276(6) Uani 1 1 d . . .
H5 H 0.3245 -0.2321 0.0953 0.033 Uiso 1 1 calc R . .
C1 C 0.34160(15) 0.06458(15) 0.10195(6) 0.0279(6) Uani 1 1 d . . .
H1 H 0.3429 0.0186 0.0905 0.033 Uiso 1 1 calc R . .
C6 C 0.34036(17) 0.19813(16) 0.13700(7) 0.0352(7) Uani 1 1 d . . .
H6 H 0.3404 0.2441 0.1484 0.042 Uiso 1 1 calc R . .
C7 C 0.34080(18) 0.19898(15) 0.10244(6) 0.0361(7) Uani 1 1 d . . .
H7 H 0.3413 0.2454 0.0914 0.043 Uiso 1 1 calc R . .
C8 C 0.45235(14) -0.10596(15) 0.10851(6) 0.0263(6) Uani 1 1 d . . .
H8 H 0.4852 -0.0723 0.0979 0.032 Uiso 1 1 calc R . .
O1 O 0.15996(14) 0.09004(14) 0.1250 0.0554(10) Uani 1 2 d S . .
H100 H 0.205(2) 0.097(2) 0.1256(9) 0.067 Uiso 1 1 d . . .
B3 B 0.40796(18) -0.15147(18) 0.04933(7) 0.0279(7) Uani 1 1 d . . .
B1 B 0.33460(18) 0.13036(19) 0.19461(8) 0.0299(7) Uani 1 1 d . . .
B2 B 0.33297(18) 0.13379(18) 0.04455(7) 0.0292(7) 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 F6 2.757(2) . ?
K1 F6 2.757(2) 4 ?
K1 F7 2.767(2) 5 ?
K1 F7 2.767(2) 7_554 ?
K1 F9 2.845(2) 4 ?
K1 F9 2.845(2) . ?
K1 F1 2.868(2) . ?
K1 F1 2.868(2) 4 ?
K1 F2 2.8917(19) 7_554 ?
K1 F2 2.8917(19) 5 ?
K1 B2 3.422(4) 4 ?
K1 B2 3.422(4) . ?
K2 F7 2.6790(19) 22_665 ?
K2 F7 2.6791(19) 32_565 ?
K2 F8 2.703(2) . ?
K2 F8 2.703(2) 4 ?
K2 F4 2.846(2) 27 ?
K2 F4 2.846(2) 18_565 ?
K2 F1 2.980(2) . ?
K2 F1 2.980(2) 4 ?
K2 F9 3.151(3) 18_565 ?
K2 F9 3.151(3) 27 ?
K2 B2 3.471(3) . ?
K2 B2 3.471(3) 4 ?
K3 F2 2.7557(17) 25 ?
K3 F2 2.7558(17) . ?
K3 F3 2.787(2) 32_565 ?
K3 F3 2.787(2) 8_545 ?
K3 F5 2.7931(19) . ?
K3 F5 2.7931(19) 25 ?
K3 F6 2.882(2) 32_565 ?
K3 F6 2.882(2) 8_545 ?
K3 F9 3.382(3) 32_565 ?
K3 F9 3.382(3) 8_545 ?
K3 B1 3.407(3) 25 ?
K3 B1 3.407(3) . ?
K4 F8 2.621(2) 2_655 ?
K4 F8 2.621(2) . ?
K4 F5 2.678(2) 32_565 ?
K4 F5 2.678(2) 23_656 ?
K4 F4 2.9494(19) 18_565 ?
K4 F4 2.9495(19) 17_655 ?
K4 F3 3.041(2) 18_565 ?
K4 F3 3.041(2) 17_655 ?
K4 K5 4.3628(15) 4 ?
K4 K5 4.3628(15) 11_554 ?
K4 K3 4.462(2) 16_544 ?
K4 K3 4.462(2) 7_554 ?
K5 F1 2.633(2) . ?
K5 F3 2.643(2) 20 ?
K5 F2 2.659(2) 5 ?
K5 F4 2.678(2) 27 ?
K5 O1 2.7247(17) . ?
K5 C5 3.369(3) 27 ?
K5 C8 3.496(3) 20 ?
K5 K3 4.0875(15) 5 ?
K5 K4 4.3627(15) 11_454 ?
K5 K5 4.9768(19) 5 ?
K5 H100 3.02(4) . ?
F1 B2 1.440(3) . ?
F2 B1 1.447(3) . ?
F2 K5 2.659(2) 5 ?
F2 K1 2.8918(19) 5 ?
F3 B3 1.426(4) . ?
F3 K5 2.644(2) 20_655 ?
F3 K3 2.787(2) 7_554 ?
F3 K4 3.041(2) 17_655 ?
F4 B3 1.424(3) . ?
F4 K5 2.678(2) 27_545 ?
F4 K2 2.846(2) 18 ?
F4 K4 2.9495(19) 17_655 ?
F5 B1 1.415(4) . ?
F5 K4 2.678(2) 23_656 ?
F6 B2 1.411(4) . ?
F6 K3 2.882(2) 7_554 ?
F7 B1 1.408(4) . ?
F7 K2 2.6792(19) 30_655 ?
F7 K1 2.767(2) 5 ?
F8 B2 1.413(4) . ?
F9 B3 1.391(4) . ?
F9 K2 3.151(3) 18 ?
F9 K3 3.382(3) 7_554 ?
C10 C6 1.383(4) . ?
C10 C4 1.396(4) . ?
C10 B1 1.596(4) . ?
C2 C7 1.390(4) . ?
C2 C1 1.393(4) . ?
C2 B2 1.590(4) . ?
C3 C8 1.395(4) . ?
C3 C5 1.397(4) . ?
C3 B3 1.603(4) . ?
C4 C1 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C8 1.388(3) 5 ?
C5 K5 3.369(3) 27_545 ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C5 1.388(3) 5 ?
C8 K5 3.496(3) 20_655 ?
C8 H8 0.9300 . ?
O1 K5 2.7245(17) 5 ?
O1 H100 0.80(4) . ?
B1 K1 3.458(3) 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
F6 K1 F6 116.81(8) . 4 ?
F6 K1 F7 115.88(6) . 5 ?
F6 K1 F7 106.60(5) 4 5 ?
F6 K1 F7 106.60(5) . 7_554 ?
F6 K1 F7 115.88(6) 4 7_554 ?
F7 K1 F7 92.87(7) 5 7_554 ?
F6 K1 F9 172.39(5) . 4 ?
F6 K1 F9 66.15(6) 4 4 ?
F7 K1 F9 68.30(6) 5 4 ?
F7 K1 F9 66.29(6) 7_554 4 ?
F6 K1 F9 66.15(6) . . ?
F6 K1 F9 172.40(5) 4 . ?
F7 K1 F9 66.28(6) 5 . ?
F7 K1 F9 68.30(6) 7_554 . ?
F9 K1 F9 111.88(9) 4 . ?
F6 K1 F1 47.68(5) . . ?
F6 K1 F1 76.25(6) 4 . ?
F7 K1 F1 108.53(5) 5 . ?
F7 K1 F1 151.71(5) 7_554 . ?
F9 K1 F1 138.46(6) 4 . ?
F9 K1 F1 103.02(5) . . ?
F6 K1 F1 76.25(6) . 4 ?
F6 K1 F1 47.68(5) 4 4 ?
F7 K1 F1 151.71(5) 5 4 ?
F7 K1 F1 108.53(5) 7_554 4 ?
F9 K1 F1 103.02(5) 4 4 ?
F9 K1 F1 138.47(6) . 4 ?
F1 K1 F1 59.21(7) . 4 ?
F6 K1 F2 69.16(5) . 7_554 ?
F6 K1 F2 109.65(5) 4 7_554 ?
F7 K1 F2 134.89(5) 5 7_554 ?
F7 K1 F2 47.14(5) 7_554 7_554 ?
F9 K1 F2 103.33(6) 4 7_554 ?
F9 K1 F2 77.89(6) . 7_554 ?
F1 K1 F2 105.43(5) . 7_554 ?
F1 K1 F2 72.64(5) 4 7_554 ?
F6 K1 F2 109.66(5) . 5 ?
F6 K1 F2 69.16(5) 4 5 ?
F7 K1 F2 47.14(5) 5 5 ?
F7 K1 F2 134.89(5) 7_554 5 ?
F9 K1 F2 77.89(6) 4 5 ?
F9 K1 F2 103.33(6) . 5 ?
F1 K1 F2 72.64(5) . 5 ?
F1 K1 F2 105.44(5) 4 5 ?
F2 K1 F2 177.87(7) 7_554 5 ?
F6 K1 B2 98.33(7) . 4 ?
F6 K1 B2 23.38(6) 4 4 ?
F7 K1 B2 129.70(6) 5 4 ?
F7 K1 B2 112.21(7) 7_554 4 ?
F9 K1 B2 82.54(7) 4 4 ?
F9 K1 B2 162.96(7) . 4 ?
F1 K1 B2 68.11(7) . 4 ?
F1 K1 B2 24.50(6) 4 4 ?
F2 K1 B2 90.23(6) 7_554 4 ?
F2 K1 B2 88.20(6) 5 4 ?
F6 K1 B2 23.38(6) . . ?
F6 K1 B2 98.33(7) 4 . ?
F7 K1 B2 112.21(7) 5 . ?
F7 K1 B2 129.70(6) 7_554 . ?
F9 K1 B2 162.96(7) 4 . ?
F9 K1 B2 82.54(7) . . ?
F1 K1 B2 24.50(6) . . ?
F1 K1 B2 68.11(7) 4 . ?
F2 K1 B2 88.20(6) 7_554 . ?
F2 K1 B2 90.23(6) 5 . ?
B2 K1 B2 84.93(11) 4 . ?
F7 K2 F7 96.90(8) 22_665 32_565 ?
F7 K2 F8 158.88(5) 22_665 . ?
F7 K2 F8 76.07(6) 32_565 . ?
F7 K2 F8 76.07(6) 22_665 4 ?
F7 K2 F8 158.89(5) 32_565 4 ?
F8 K2 F8 117.10(8) . 4 ?
F7 K2 F4 87.22(6) 22_665 27 ?
F7 K2 F4 95.01(6) 32_565 27 ?
F8 K2 F4 112.99(5) . 27 ?
F8 K2 F4 65.10(5) 4 27 ?
F7 K2 F4 95.01(6) 22_665 18_565 ?
F7 K2 F4 87.21(6) 32_565 18_565 ?
F8 K2 F4 65.10(5) . 18_565 ?
F8 K2 F4 112.99(5) 4 18_565 ?
F4 K2 F4 176.65(8) 27 18_565 ?
F7 K2 F1 152.07(5) 22_665 . ?
F7 K2 F1 106.47(5) 32_565 . ?
F8 K2 F1 46.58(5) . . ?
F8 K2 F1 76.66(5) 4 . ?
F4 K2 F1 75.89(5) 27 . ?
F4 K2 F1 101.09(5) 18_565 . ?
F7 K2 F1 106.47(5) 22_665 4 ?
F7 K2 F1 152.07(5) 32_565 4 ?
F8 K2 F1 76.66(5) . 4 ?
F8 K2 F1 46.58(5) 4 4 ?
F4 K2 F1 101.09(5) 27 4 ?
F4 K2 F1 75.89(5) 18_565 4 ?
F1 K2 F1 56.77(7) . 4 ?
F7 K2 F9 62.92(6) 22_665 18_565 ?
F7 K2 F9 64.85(6) 32_565 18_565 ?
F8 K2 F9 96.35(5) . 18_565 ?
F8 K2 F9 125.57(6) 4 18_565 ?
F4 K2 F9 139.64(5) 27 18_565 ?
F4 K2 F9 43.68(5) 18_565 18_565 ?
F1 K2 F9 141.54(5) . 18_565 ?
F1 K2 F9 112.61(5) 4 18_565 ?
F7 K2 F9 64.85(6) 22_665 27 ?
F7 K2 F9 62.92(6) 32_565 27 ?
F8 K2 F9 125.57(6) . 27 ?
F8 K2 F9 96.35(5) 4 27 ?
F4 K2 F9 43.68(5) 27 27 ?
F4 K2 F9 139.64(5) 18_565 27 ?
F1 K2 F9 112.61(5) . 27 ?
F1 K2 F9 141.54(5) 4 27 ?
F9 K2 F9 96.86(7) 18_565 27 ?
F7 K2 B2 172.76(7) 22_665 . ?
F7 K2 B2 89.88(7) 32_565 . ?
F8 K2 B2 22.32(6) . . ?
F8 K2 B2 98.42(7) 4 . ?
F4 K2 B2 94.75(6) 27 . ?
F4 K2 B2 82.74(6) 18_565 . ?
F1 K2 B2 24.31(6) . . ?
F1 K2 B2 66.32(7) 4 . ?
F9 K2 B2 118.38(6) 18_565 . ?
F9 K2 B2 120.99(7) 27 . ?
F7 K2 B2 89.88(7) 22_665 4 ?
F7 K2 B2 172.76(7) 32_565 4 ?
F8 K2 B2 98.42(7) . 4 ?
F8 K2 B2 22.32(6) 4 4 ?
F4 K2 B2 82.74(6) 27 4 ?
F4 K2 B2 94.75(6) 18_565 4 ?
F1 K2 B2 66.32(7) . 4 ?
F1 K2 B2 24.31(6) 4 4 ?
F9 K2 B2 120.99(7) 18_565 4 ?
F9 K2 B2 118.38(6) 27 4 ?
B2 K2 B2 83.47(11) . 4 ?
F2 K3 F2 180.0 25 . ?
F2 K3 F3 102.30(5) 25 32_565 ?
F2 K3 F3 77.70(5) . 32_565 ?
F2 K3 F3 77.70(5) 25 8_545 ?
F2 K3 F3 102.30(5) . 8_545 ?
F3 K3 F3 180.0 32_565 8_545 ?
F2 K3 F5 131.87(5) 25 . ?
F2 K3 F5 48.13(5) . . ?
F3 K3 F5 110.65(5) 32_565 . ?
F3 K3 F5 69.35(5) 8_545 . ?
F2 K3 F5 48.13(5) 25 25 ?
F2 K3 F5 131.87(5) . 25 ?
F3 K3 F5 69.35(5) 32_565 25 ?
F3 K3 F5 110.65(5) 8_545 25 ?
F5 K3 F5 180.00(5) . 25 ?
F2 K3 F6 69.32(5) 25 32_565 ?
F2 K3 F6 110.67(5) . 32_565 ?
F3 K3 F6 94.16(5) 32_565 32_565 ?
F3 K3 F6 85.85(5) 8_545 32_565 ?
F5 K3 F6 74.13(5) . 32_565 ?
F5 K3 F6 105.88(5) 25 32_565 ?
F2 K3 F6 110.68(5) 25 8_545 ?
F2 K3 F6 69.33(5) . 8_545 ?
F3 K3 F6 85.84(5) 32_565 8_545 ?
F3 K3 F6 94.15(5) 8_545 8_545 ?
F5 K3 F6 105.87(5) . 8_545 ?
F5 K3 F6 74.13(5) 25 8_545 ?
F6 K3 F6 180.0 32_565 8_545 ?
F2 K3 F9 71.14(5) 25 32_565 ?
F2 K3 F9 108.86(5) . 32_565 ?
F3 K3 F9 41.67(5) 32_565 32_565 ?
F3 K3 F9 138.34(5) 8_545 32_565 ?
F5 K3 F9 113.32(5) . 32_565 ?
F5 K3 F9 66.68(5) 25 32_565 ?
F6 K3 F9 57.79(5) 32_565 32_565 ?
F6 K3 F9 122.21(5) 8_545 32_565 ?
F2 K3 F9 108.86(5) 25 8_545 ?
F2 K3 F9 71.14(5) . 8_545 ?
F3 K3 F9 138.33(5) 32_565 8_545 ?
F3 K3 F9 41.67(5) 8_545 8_545 ?
F5 K3 F9 66.68(5) . 8_545 ?
F5 K3 F9 113.32(5) 25 8_545 ?
F6 K3 F9 122.21(5) 32_565 8_545 ?
F6 K3 F9 57.79(5) 8_545 8_545 ?
F9 K3 F9 180.0 32_565 8_545 ?
F2 K3 B1 24.34(6) 25 25 ?
F2 K3 B1 155.66(6) . 25 ?
F3 K3 B1 84.55(7) 32_565 25 ?
F3 K3 B1 95.45(7) 8_545 25 ?
F5 K3 B1 156.16(6) . 25 ?
F5 K3 B1 23.84(6) 25 25 ?
F6 K3 B1 86.91(7) 32_565 25 ?
F6 K3 B1 93.09(7) 8_545 25 ?
F9 K3 B1 65.56(7) 32_565 25 ?
F9 K3 B1 114.44(7) 8_545 25 ?
F2 K3 B1 155.66(6) 25 . ?
F2 K3 B1 24.34(6) . . ?
F3 K3 B1 95.44(7) 32_565 . ?
F3 K3 B1 84.55(7) 8_545 . ?
F5 K3 B1 23.84(6) . . ?
F5 K3 B1 156.16(6) 25 . ?
F6 K3 B1 93.09(7) 32_565 . ?
F6 K3 B1 86.91(7) 8_545 . ?
F9 K3 B1 114.44(7) 32_565 . ?
F9 K3 B1 65.56(7) 8_545 . ?
B1 K3 B1 180.0 25 . ?
F8 K4 F8 159.90(8) 2_655 . ?
F8 K4 F5 89.20(5) 2_655 32_565 ?
F8 K4 F5 84.21(6) . 32_565 ?
F8 K4 F5 84.21(6) 2_655 23_656 ?
F8 K4 F5 89.21(5) . 23_656 ?
F5 K4 F5 141.59(8) 32_565 23_656 ?
F8 K4 F4 133.38(6) 2_655 18_565 ?
F8 K4 F4 64.56(5) . 18_565 ?
F5 K4 F4 82.55(5) 32_565 18_565 ?
F5 K4 F4 127.92(5) 23_656 18_565 ?
F8 K4 F4 64.56(5) 2_655 17_655 ?
F8 K4 F4 133.38(6) . 17_655 ?
F5 K4 F4 127.92(5) 32_565 17_655 ?
F5 K4 F4 82.55(5) 23_656 17_655 ?
F4 K4 F4 85.03(8) 18_565 17_655 ?
F8 K4 F3 90.23(5) 2_655 18_565 ?
F8 K4 F3 104.50(5) . 18_565 ?
F5 K4 F3 67.08(5) 32_565 18_565 ?
F5 K4 F3 150.35(6) 23_656 18_565 ?
F4 K4 F3 44.44(5) 18_565 18_565 ?
F4 K4 F3 68.86(6) 17_655 18_565 ?
F8 K4 F3 104.50(5) 2_655 17_655 ?
F8 K4 F3 90.23(5) . 17_655 ?
F5 K4 F3 150.36(6) 32_565 17_655 ?
F5 K4 F3 67.08(5) 23_656 17_655 ?
F4 K4 F3 68.86(6) 18_565 17_655 ?
F4 K4 F3 44.44(5) 17_655 17_655 ?
F3 K4 F3 86.39(8) 18_565 17_655 ?
F8 K4 K5 136.45(4) 2_655 4 ?
F8 K4 K5 62.47(4) . 4 ?
F5 K4 K5 118.10(4) 32_565 4 ?
F5 K4 K5 91.39(4) 23_656 4 ?
F4 K4 K5 36.97(4) 18_565 4 ?
F4 K4 K5 71.91(5) 17_655 4 ?
F3 K4 K5 72.85(4) 18_565 4 ?
F3 K4 K5 36.63(4) 17_655 4 ?
F8 K4 K5 62.47(4) 2_655 11_554 ?
F8 K4 K5 136.45(4) . 11_554 ?
F5 K4 K5 91.39(4) 32_565 11_554 ?
F5 K4 K5 118.10(4) 23_656 11_554 ?
F4 K4 K5 71.90(5) 18_565 11_554 ?
F4 K4 K5 36.97(4) 17_655 11_554 ?
F3 K4 K5 36.63(4) 18_565 11_554 ?
F3 K4 K5 72.85(4) 17_655 11_554 ?
K5 K4 K5 82.36(4) 4 11_554 ?
F8 K4 K3 72.77(4) 2_655 16_544 ?
F8 K4 K3 110.76(4) . 16_544 ?
F5 K4 K3 36.22(4) 32_565 16_544 ?
F5 K4 K3 156.43(4) 23_656 16_544 ?
F4 K4 K3 73.89(3) 18_565 16_544 ?
F4 K4 K3 91.79(4) 17_655 16_544 ?
F3 K4 K3 37.98(3) 18_565 16_544 ?
F3 K4 K3 123.01(4) 17_655 16_544 ?
K5 K4 K3 108.64(2) 4 16_544 ?
K5 K4 K3 55.173(11) 11_554 16_544 ?
F8 K4 K3 110.77(4) 2_655 7_554 ?
F8 K4 K3 72.77(4) . 7_554 ?
F5 K4 K3 156.43(4) 32_565 7_554 ?
F5 K4 K3 36.23(4) 23_656 7_554 ?
F4 K4 K3 91.79(4) 18_565 7_554 ?
F4 K4 K3 73.89(3) 17_655 7_554 ?
F3 K4 K3 123.01(4) 18_565 7_554 ?
F3 K4 K3 37.98(3) 17_655 7_554 ?
K5 K4 K3 55.175(11) 4 7_554 ?
K5 K4 K3 108.64(2) 11_554 7_554 ?
K3 K4 K3 160.77(3) 16_544 7_554 ?
F1 K5 F3 130.75(6) . 20 ?
F1 K5 F2 80.25(6) . 5 ?
F3 K5 F2 81.93(6) 20 5 ?
F1 K5 F4 84.87(6) . 27 ?
F3 K5 F4 79.08(6) 20 27 ?
F2 K5 F4 138.56(6) 5 27 ?
F1 K5 O1 97.85(7) . . ?
F3 K5 O1 126.99(6) 20 . ?
F2 K5 O1 88.05(6) 5 . ?
F4 K5 O1 132.42(6) 27 . ?
F1 K5 C5 98.32(6) . 27 ?
F3 K5 C5 110.60(6) 20 27 ?
F2 K5 C5 163.25(6) 5 27 ?
F4 K5 C5 57.17(6) 27 27 ?
O1 K5 C5 75.56(7) . 27 ?
F1 K5 C8 166.66(6) . 20 ?
F3 K5 C8 55.90(6) 20 20 ?
F2 K5 C8 90.20(6) 5 20 ?
F4 K5 C8 108.39(6) 27 20 ?
O1 K5 C8 72.34(7) . 20 ?
C5 K5 C8 88.12(7) 27 20 ?
F1 K5 K3 99.97(4) . 5 ?
F3 K5 K3 42.51(4) 20 5 ?
F2 K5 K3 41.88(3) 5 5 ?
F4 K5 K3 104.69(5) 27 5 ?
O1 K5 K3 121.25(4) . 5 ?
C5 K5 K3 152.79(5) 27 5 ?
C8 K5 K3 78.46(5) 20 5 ?
F1 K5 K2 43.85(4) . . ?
F3 K5 K2 105.94(5) 20 . ?
F2 K5 K2 112.87(5) 5 . ?
F4 K5 K2 41.09(4) 27 . ?
O1 K5 K2 125.68(3) . . ?
C5 K5 K2 75.29(5) 27 . ?
C8 K5 K2 149.46(5) 20 . ?
K3 K5 K2 104.97(4) 5 . ?
F1 K5 K1 40.49(4) . . ?
F3 K5 K1 103.49(4) 20 . ?
F2 K5 K1 41.15(4) 5 . ?
F4 K5 K1 109.53(5) 27 . ?
O1 K5 K1 102.03(7) . . ?
C5 K5 K1 138.66(5) 27 . ?
C8 K5 K1 131.28(5) 20 . ?
K3 K5 K1 63.219(19) 5 . ?
K2 K5 K1 73.38(2) . . ?
F1 K5 K4 97.46(5) . 11_454 ?
F3 K5 K4 43.35(4) 20 11_454 ?
F2 K5 K4 102.59(4) 5 11_454 ?
F4 K5 K4 41.48(4) 27 11_454 ?
O1 K5 K4 162.64(7) . 11_454 ?
C5 K5 K4 94.15(5) 27 11_454 ?
C8 K5 K4 93.69(5) 20 11_454 ?
K3 K5 K4 63.65(2) 5 11_454 ?
K2 K5 K4 62.87(2) . 11_454 ?
K1 K5 K4 94.93(4) . 11_454 ?
F1 K5 K5 116.56(4) . 5 ?
F3 K5 K5 112.37(4) 20 5 ?
F2 K5 K5 105.49(4) 5 5 ?
F4 K5 K5 115.75(4) 27 5 ?
O1 K5 K5 24.03(7) . 5 ?
C5 K5 K5 60.02(5) 27 5 ?
C8 K5 K5 56.95(4) 20 5 ?
K3 K5 K5 126.45(3) 5 5 ?
K2 K5 K5 128.56(3) . 5 ?
K1 K5 K5 125.99(2) . 5 ?
K4 K5 K5 138.73(2) 11_454 5 ?
F1 K5 H100 83.8(7) . . ?
F3 K5 H100 141.9(7) 20 . ?
F2 K5 H100 90.5(7) 5 . ?
F4 K5 H100 126.1(7) 27 . ?
O1 K5 H100 14.9(7) . . ?
C5 K5 H100 72.8(7) 27 . ?
C8 K5 H100 87.0(7) 20 . ?
K3 K5 H100 129.1(7) 5 . ?
K2 K5 H100 111.4(7) . . ?
K1 K5 H100 94.4(7) . . ?
K4 K5 H100 166.9(7) 11_454 . ?
K5 K5 H100 34.4(7) 5 . ?
B2 F1 K5 139.43(15) . . ?
B2 F1 K1 99.86(15) . . ?
K5 F1 K1 102.91(6) . . ?
B2 F1 K2 97.32(15) . . ?
K5 F1 K2 98.40(6) . . ?
K1 F1 K2 122.01(6) . . ?
B1 F2 K5 144.63(15) . 5 ?
B1 F2 K3 103.93(15) . . ?
K5 F2 K3 98.01(5) 5 . ?
B1 F2 K1 100.35(15) . 5 ?
K5 F2 K1 101.61(5) 5 5 ?
K3 F2 K1 102.41(6) . 5 ?
B3 F3 K5 132.57(15) . 20_655 ?
B3 F3 K3 119.05(16) . 7_554 ?
K5 F3 K3 97.62(6) 20_655 7_554 ?
B3 F3 K4 101.90(15) . 17_655 ?
K5 F3 K4 100.02(6) 20_655 17_655 ?
K3 F3 K4 99.83(5) 7_554 17_655 ?
B3 F4 K5 131.51(15) . 27_545 ?
B3 F4 K2 111.30(16) . 18 ?
K5 F4 K2 100.71(6) 27_545 18 ?
B3 F4 K4 106.23(15) . 17_655 ?
K5 F4 K4 101.55(6) 27_545 17_655 ?
K2 F4 K4 101.70(6) 18 17_655 ?
B1 F5 K4 141.43(17) . 23_656 ?
B1 F5 K3 103.21(15) . . ?
K4 F5 K3 109.26(6) 23_656 . ?
B2 F6 K1 105.79(16) . . ?
B2 F6 K3 150.66(17) . 7_554 ?
K1 F6 K3 102.63(5) . 7_554 ?
B1 F7 K2 151.95(17) . 30_655 ?
B1 F7 K1 107.34(15) . 5 ?
K2 F7 K1 85.11(5) 30_655 5 ?
B2 F8 K4 132.96(16) . . ?
B2 F8 K2 111.09(15) . . ?
K4 F8 K2 115.18(6) . . ?
B3 F9 K1 172.71(17) . . ?
B3 F9 K2 97.93(16) . 18 ?
K1 F9 K2 75.63(5) . 18 ?
B3 F9 K3 91.75(16) . 7_554 ?
K1 F9 K3 89.56(5) . 7_554 ?
K2 F9 K3 127.07(6) 18 7_554 ?
C6 C10 C4 116.4(2) . . ?
C6 C10 B1 121.9(2) . . ?
C4 C10 B1 121.6(2) . . ?
C7 C2 C1 116.4(2) . . ?
C7 C2 B2 121.2(2) . . ?
C1 C2 B2 122.2(2) . . ?
C8 C3 C5 115.3(2) . . ?
C8 C3 B3 122.4(2) . . ?
C5 C3 B3 122.2(2) . . ?
C1 C4 C10 121.5(2) . . ?
C1 C4 H4 119.2 . . ?
C10 C4 H4 119.2 . . ?
C8 C5 C3 122.5(2) 5 . ?
C8 C5 K5 120.41(17) 5 27_545 ?
C3 C5 K5 99.07(16) . 27_545 ?
C8 C5 H5 118.8 5 . ?
C3 C5 H5 118.8 . . ?
K5 C5 H5 46.4 27_545 . ?
C4 C1 C2 121.8(2) . . ?
C4 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C10 C6 C7 122.1(2) . . ?
C10 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 121.7(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C5 C8 C3 122.2(2) 5 . ?
C5 C8 K5 122.50(17) 5 20_655 ?
C3 C8 K5 95.58(16) . 20_655 ?
C5 C8 H8 118.9 5 . ?
C3 C8 H8 118.9 . . ?
K5 C8 H8 49.0 20_655 . ?
K5 O1 K5 131.94(14) 5 . ?
K5 O1 H100 104(3) 5 . ?
K5 O1 H100 104(3) . . ?
F9 B3 F4 106.0(2) . . ?
F9 B3 F3 106.9(2) . . ?
F4 B3 F3 105.4(2) . . ?
F9 B3 C3 114.2(2) . . ?
F4 B3 C3 111.6(2) . . ?
F3 B3 C3 112.1(2) . . ?
F7 B1 F5 107.8(2) . . ?
F7 B1 F2 105.0(2) . . ?
F5 B1 F2 104.5(2) . . ?
F7 B1 C10 113.7(2) . . ?
F5 B1 C10 113.2(2) . . ?
F2 B1 C10 111.9(2) . . ?
F7 B1 K3 113.93(17) . . ?
F5 B1 K3 52.95(12) . . ?
F2 B1 K3 51.73(12) . . ?
C10 B1 K3 132.29(18) . . ?
F7 B1 K1 49.80(12) . 5 ?
F5 B1 K1 114.71(17) . 5 ?
F2 B1 K1 55.34(12) . 5 ?
C10 B1 K1 132.10(18) . 5 ?
K3 B1 K1 79.77(7) . 5 ?
F6 B2 F8 106.6(2) . . ?
F6 B2 F1 105.9(2) . . ?
F8 B2 F1 104.8(2) . . ?
F6 B2 C2 115.3(2) . . ?
F8 B2 C2 113.5(2) . . ?
F1 B2 C2 109.9(2) . . ?
F6 B2 K1 50.83(13) . . ?
F8 B2 K1 123.45(17) . . ?
F1 B2 K1 55.64(13) . . ?
C2 B2 K1 122.98(18) . . ?
F6 B2 K2 120.31(17) . . ?
F8 B2 K2 46.60(12) . . ?
F1 B2 K2 58.37(13) . . ?
C2 B2 K2 124.24(18) . . ?
K1 B2 K2 95.80(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.064
_chemical_properties_physical    Hygroscopic
