#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:29:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1548984
loop_
_publ_author_name
'Phelan, James P.'
'Wiles, Rebecca J.'
'Lang, Simon B.'
'Kelly, Christopher B.'
'Molander, Gary A.'
_publ_section_title
;
 Rapid access to diverse, trifluoromethyl-substituted alkenes using
 complementary strategies.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3215
_journal_page_last               3220
_journal_paper_doi               10.1039/c7sc05420c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C15 H10 B5 F30 K5'
_chemical_formula_sum            'C15 H10 B5 F30 K5'
_chemical_formula_weight         1009.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-12-17 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.325(2)
_cell_angle_beta                 99.442(2)
_cell_angle_gamma                105.532(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9621(4)
_cell_length_b                   12.9672(5)
_cell_length_c                   13.9252(5)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.61
_cell_volume                     1699.54(12)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.641
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6720
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²+1.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                7096
_reflns_number_total             7808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc05420c2.cif
_cod_data_source_block           9223
_cod_depositor_comments          'Adding full bibliography for 1548984.cif.'
_cod_original_cell_volume        1699.53(11)
_cod_database_code               1548984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.93767(3) 0.33708(3) 1.02591(3) 0.01931(8) Uani 1 1 d . . . . .
K2 K 1.15064(4) 0.47737(3) 0.68685(3) 0.02066(8) Uani 1 1 d . . . . .
K3 K 0.78917(4) 0.52629(3) 0.62229(3) 0.02195(8) Uani 1 1 d . . . . .
K4 K 0.51029(3) 0.31557(3) 0.31364(3) 0.02218(8) Uani 1 1 d . . . . .
K5 K 0.39262(4) 0.49814(4) 0.12145(4) 0.02913(9) Uani 1 1 d . . . . .
F1 F 0.86559(11) 0.44257(9) 0.90392(8) 0.0241(2) Uani 1 1 d . . . . .
F2 F 0.95303(10) 0.46444(9) 0.77270(8) 0.0213(2) Uani 1 1 d . . . . .
F3 F 0.72969(10) 0.39916(9) 0.74154(8) 0.0248(2) Uani 1 1 d . . . . .
F4 F 1.05940(12) 0.30039(12) 0.84260(10) 0.0399(3) Uani 1 1 d . . . . .
F5 F 1.01783(11) 0.25591(10) 0.67370(9) 0.0302(2) Uani 1 1 d . . . . .
F6 F 0.95685(13) 0.11982(10) 0.72642(11) 0.0389(3) Uani 1 1 d . . . . .
C1 C 0.7300(2) 0.16344(18) 0.71909(19) 0.0362(5) Uani 1 1 d . . . . .
H1a H 0.7322 0.0874 0.6980 0.048 Uiso 1 1 calc R . . . .
H1b H 0.6500 0.1753 0.7191 0.048 Uiso 1 1 calc R . . . .
C2 C 0.84028(17) 0.25458(15) 0.74892(13) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.96571(18) 0.23104(16) 0.74748(14) 0.0239(3) Uani 1 1 d . . . . .
B1 B 0.84655(18) 0.38972(17) 0.79044(14) 0.0178(3) Uani 1 1 d . . . . .
F7 F 0.93136(12) 0.38115(10) 0.52923(9) 0.0354(3) Uani 1 1 d . . . . .
F8 F 0.76772(10) 0.37061(9) 0.40076(9) 0.0242(2) Uani 1 1 d . . . . .
F9 F 0.95813(12) 0.35366(10) 0.36405(11) 0.0385(3) Uani 1 1 d . . . . .
F10 F 0.57258(11) 0.13093(11) 0.34181(10) 0.0355(3) Uani 1 1 d . . . . .
F11 F 0.68542(15) 0.20530(15) 0.50529(11) 0.0570(4) Uani 1 1 d . . . . .
F12 F 0.65400(16) 0.02616(13) 0.39972(16) 0.0630(5) Uani 1 1 d . . . . .
C4 C 0.8525(2) 0.10556(19) 0.3198(2) 0.0415(5) Uani 1 1 d . . . . .
H4a H 0.8105 0.0247 0.2975 0.055 Uiso 1 1 calc R . . . .
H4b H 0.9285 0.1329 0.3013 0.055 Uiso 1 1 calc R . . . .
C5 C 0.80426(17) 0.18124(15) 0.37751(14) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.68216(19) 0.13433(16) 0.40571(15) 0.0259(4) Uani 1 1 d . . . . .
B2 B 0.86782(18) 0.32147(17) 0.41762(15) 0.0196(3) Uani 1 1 d . . . . .
F13 F 0.5111(2) 0.3849(4) 0.5516(4) 0.0344(9) Uani 0.576(10) 1 d D U P A 1
F14 F 0.3240(4) 0.3263(4) 0.4219(3) 0.0282(7) Uani 0.576(10) 1 d D U P A 1
F15 F 0.3469(8) 0.4587(7) 0.5877(6) 0.0432(17) Uani 0.576(10) 1 d D U P A 1
F13' F 0.5078(4) 0.4293(5) 0.6147(9) 0.059(2) Uani 0.424(10) 1 d D U P A 2
F14' F 0.3772(11) 0.3348(6) 0.4374(6) 0.061(2) Uani 0.424(10) 1 d D U P A 2
F15' F 0.3140(9) 0.4449(8) 0.5703(8) 0.0261(14) Uani 0.424(10) 1 d D U P A 2
F16 F 0.45730(12) 0.26567(12) 0.70913(11) 0.0411(3) Uani 1 1 d . . . . .
F17 F 0.32499(12) 0.36081(10) 0.74205(9) 0.0316(2) Uani 1 1 d . . . . .
F18 F 0.25407(13) 0.17263(10) 0.68718(10) 0.0346(3) Uani 1 1 d . . . . .
C7 C 0.2136(3) 0.1476(2) 0.48411(18) 0.0490(6) Uani 1 1 d . . . . .
H7a H 0.1725 0.0876 0.5023 0.065 Uiso 1 1 calc R . . . .
H7b H 0.1917 0.1368 0.4128 0.065 Uiso 1 1 calc R . . . .
C8 C 0.30295(17) 0.24817(15) 0.55951(14) 0.0221(3) Uani 1 1 d D . . . .
C9 C 0.33269(18) 0.25907(15) 0.67137(14) 0.0230(3) Uani 1 1 d . . . . .
B3 B 0.3763(2) 0.35882(18) 0.53672(17) 0.0235(4) Uani 1 1 d D . . . .
F19 F 0.30071(9) 0.33674(9) 0.20982(8) 0.0216(2) Uani 1 1 d . . . . .
F20 F 0.17563(10) 0.30887(9) 0.04901(8) 0.0222(2) Uani 1 1 d . . . . .
F21 F 0.07518(10) 0.27303(9) 0.16938(8) 0.0249(2) Uani 1 1 d . . . . .
F22 F 0.31326(10) 0.09677(9) 0.19848(9) 0.0283(2) Uani 1 1 d . . . . .
F23 F 0.11428(11) 0.07672(9) 0.20609(8) 0.0268(2) Uani 1 1 d . . . . .
F24 F 0.15069(10) -0.05778(9) 0.08130(8) 0.0245(2) Uani 1 1 d . . . . .
C10 C 0.15979(18) 0.07074(16) -0.03545(14) 0.0241(3) Uani 1 1 d . . . . .
H10a H 0.1569 -0.0071 -0.0650 0.032 Uiso 1 1 calc R . . . .
H10b H 0.1522 0.1098 -0.0792 0.032 Uiso 1 1 calc R . . . .
C11 C 0.17470(15) 0.12606(14) 0.06911(13) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.18646(16) 0.06030(14) 0.13620(13) 0.0195(3) Uani 1 1 d . . . . .
B4 B 0.18029(18) 0.26027(16) 0.12533(14) 0.0178(3) Uani 1 1 d . . . . .
F25 F 0.53835(11) 0.39439(10) 0.00162(8) 0.0279(2) Uani 1 1 d . . . . .
F26 F 0.74869(10) 0.42559(9) 0.09059(9) 0.0265(2) Uani 1 1 d . . . . .
F27 F 0.58221(10) 0.38803(8) 0.16468(8) 0.0207(2) Uani 1 1 d . . . . .
F28 F 0.77332(11) 0.22677(11) 0.12343(10) 0.0354(3) Uani 1 1 d . . . . .
F29 F 0.63404(11) 0.05276(9) 0.01671(9) 0.0291(2) Uani 1 1 d . . . . .
F30 F 0.58511(11) 0.16398(9) 0.14971(8) 0.0262(2) Uani 1 1 d . . . . .
C13 C 0.5210(2) 0.14939(17) -0.09736(15) 0.0342(4) Uani 1 1 d . . . . .
H13a H 0.5111 0.0697 -0.1268 0.045 Uiso 1 1 calc R . . . .
H13b H 0.4849 0.1808 -0.1402 0.045 Uiso 1 1 calc R . . . .
C14 C 0.58643(16) 0.21798(14) 0.00539(13) 0.0187(3) Uani 1 1 d . . . . .
C15 C 0.64256(17) 0.16391(15) 0.07097(14) 0.0213(3) Uani 1 1 d . . . . .
B5 B 0.61351(19) 0.35710(16) 0.06522(15) 0.0179(3) Uani 1 1 d . . . . .
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'
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'
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
F1 K1 F1 71.55(4) . 2_767
F1 K1 F2 99.08(3) . 2_767
F1 K1 F2 47.80(3) 2_767 2_767
F1 K1 F4 67.81(3) . .
F1 K1 F4 77.70(3) 2_767 .
F1 K1 C2 100.49(4) 2_767 .
F1 K1 C2 45.63(3) . .
F1 K1 B1 24.04(3) 2_767 2_767
F1 K1 B1 87.35(4) . 2_767
F1 K1 F20 121.05(3) . 1_656
F1 K1 F21 165.40(4) . 1_656
F1 K1 F21 94.22(3) 2_767 1_656
F1 K1 F24 118.28(3) . 2_656
F1 K1 F24 148.97(3) 2_767 2_656
F1 K1 B4 85.18(4) 2_767 1_656
F1 K1 B4 145.27(4) . 1_656
F1 K1 F26 70.37(3) . 1_556
F1 K1 F28 125.18(3) . 1_556
F1 K1 F28 134.78(4) 2_767 1_556
F2 K1 F4 124.35(3) 2_767 .
F2 K1 C2 142.71(4) 2_767 .
F2 K1 B1 24.09(3) 2_767 2_767
F2 K1 F24 141.96(3) 2_767 2_656
F2 K1 B4 82.58(4) 2_767 1_656
F2 K1 F28 86.98(3) 2_767 1_556
F4 K1 C2 41.30(4) . .
F4 K1 B1 100.42(4) . 2_767
F4 K1 F24 79.65(3) . 2_656
F4 K1 B4 82.55(4) . 1_656
B1 K1 C2 123.55(4) 2_767 .
F20 K1 F1 71.68(3) 1_656 2_767
F20 K1 F2 88.40(3) 1_656 2_767
F20 K1 F4 60.46(3) 1_656 .
F20 K1 C2 100.17(4) 1_656 .
F20 K1 B1 76.50(4) 1_656 2_767
F20 K1 F21 48.51(3) 1_656 1_656
F20 K1 F24 78.79(3) 1_656 2_656
F20 K1 B4 24.35(4) 1_656 1_656
F20 K1 F26 156.31(3) 1_656 1_556
F20 K1 F28 113.50(3) 1_656 1_556
F21 K1 F2 72.35(3) 1_656 2_767
F21 K1 F4 106.76(3) 1_656 .
F21 K1 C2 138.42(4) 1_656 .
F21 K1 B1 80.24(4) 1_656 2_767
F21 K1 F24 72.39(3) 1_656 2_656
F21 K1 B4 24.55(4) 1_656 1_656
F21 K1 F28 67.18(3) 1_656 1_556
F24 K1 C2 75.21(3) 2_656 .
F24 K1 B1 151.23(4) 2_656 2_767
F24 K1 B4 71.03(4) 2_656 1_656
B4 K1 C2 118.46(4) 1_656 .
B4 K1 B1 80.41(4) 1_656 2_767
F26 K1 F1 95.37(3) 1_556 2_767
F26 K1 F2 68.62(3) 1_556 2_767
F26 K1 F4 137.66(3) 1_556 .
F26 K1 C2 101.71(4) 1_556 .
F26 K1 B1 83.88(4) 1_556 2_767
F26 K1 F21 115.44(3) 1_556 1_656
F26 K1 F24 115.64(3) 1_556 2_656
F26 K1 B4 139.09(4) 1_556 1_656
F26 K1 F28 61.49(3) 1_556 1_556
F28 K1 F4 145.92(4) 1_556 .
F28 K1 C2 121.07(4) 1_556 .
F28 K1 B1 110.88(4) 1_556 2_767
F28 K1 F24 66.45(3) 1_556 2_656
F28 K1 B4 89.51(4) 1_556 1_656
F2 K2 F5 64.54(3) . .
F2 K2 F8 124.89(3) . 2_766
F2 K2 F9 78.53(3) . 2_766
F2 K2 B2 102.28(4) . 2_766
F2 K2 F15 172.39(16) . 1_655
F2 K2 F17 114.33(3) . 1_655
F2 K2 F26 70.77(3) . 2_766
F2 K2 F27 116.95(3) . 2_766
F2 K2 B5 92.99(4) . 2_766
F5 K2 F9 129.53(4) . 2_766
F5 K2 B2 144.26(4) . 2_766
F5 K2 F17 66.28(3) . 1_655
F5 K2 F26 92.64(3) . 2_766
F5 K2 F27 118.46(3) . 2_766
F5 K2 B5 108.79(4) . 2_766
F7 K2 F2 72.59(4) . .
F7 K2 F5 72.50(4) . .
F7 K2 F8 85.98(4) . 2_766
F7 K2 F9 64.10(4) . 2_766
F7 K2 B2 71.83(4) . 2_766
F7 K2 F15 105.01(17) . 1_655
F7 K2 F15' 98.03(19) . 1_655
F7 K2 F17 127.28(4) . 1_655
F7 K2 F26 143.34(4) . 2_766
F7 K2 F27 167.36(4) . 2_766
F7 K2 B5 163.63(4) . 2_766
F8 K2 F5 152.96(4) 2_766 .
F8 K2 F9 46.69(3) 2_766 2_766
F8 K2 B2 23.21(4) 2_766 2_766
F8 K2 F15 61.43(17) 2_766 1_655
F8 K2 F17 118.92(3) 2_766 1_655
F8 K2 F26 114.30(3) 2_766 2_766
F8 K2 F27 81.65(3) 2_766 2_766
F8 K2 B5 96.50(4) 2_766 2_766
F9 K2 B2 23.75(4) 2_766 2_766
F9 K2 B5 106.17(4) 2_766 2_766
B2 K2 B5 104.80(4) 2_766 2_766
F15 K2 F5 107.89(16) 1_655 .
F15 K2 F9 107.16(17) 1_655 2_766
F15 K2 B2 83.50(17) 1_655 2_766
F15 K2 F17 61.03(17) 1_655 1_655
F15 K2 F26 111.48(17) 1_655 2_766
F15 K2 F27 66.62(17) 1_655 2_766
F15 K2 B5 90.27(17) 1_655 2_766
F15' K2 F2 167.7(2) 1_655 .
F15' K2 F5 105.5(2) 1_655 .
F15' K2 F8 60.7(2) 1_655 2_766
F15' K2 F9 104.9(2) 1_655 2_766
F15' K2 B2 81.6(2) 1_655 2_766
F15' K2 F17 64.66(19) 1_655 1_655
F15' K2 F26 118.40(19) 1_655 2_766
F15' K2 F27 73.6(2) 1_655 2_766
F15' K2 B5 97.3(2) 1_655 2_766
F17 K2 F9 164.07(4) 1_655 2_766
F17 K2 B2 142.12(4) 1_655 2_766
F17 K2 F27 58.23(3) 1_655 2_766
F17 K2 B5 65.32(4) 1_655 2_766
F26 K2 F9 106.86(3) 2_766 2_766
F26 K2 B2 115.08(4) 2_766 2_766
F26 K2 F17 70.94(3) 2_766 1_655
F26 K2 F27 46.79(3) 2_766 2_766
F26 K2 B5 23.17(4) 2_766 2_766
F27 K2 F9 108.27(3) 2_766 2_766
F27 K2 B2 97.23(4) 2_766 2_766
F27 K2 B5 23.98(3) 2_766 2_766
F2 K3 F14' 155.38(13) . 2_666
F3 K3 F2 46.20(3) . .
F3 K3 F7 89.35(3) . .
F3 K3 F8 111.60(3) . .
F3 K3 F13 68.34(6) . .
F3 K3 F13' 62.07(11) . .
F3 K3 F14' 124.23(13) . 2_666
F3 K3 F15' 144.2(2) . 2_666
F3 K3 F19 73.07(3) . 2_666
F3 K3 F21 84.71(3) . 2_666
F7 K3 F2 64.09(3) . .
F7 K3 F8 45.81(3) . .
F7 K3 F13 109.39(10) . .
F7 K3 F13' 123.15(17) . .
F7 K3 F14' 139.57(11) . 2_666
F7 K3 F15' 96.42(17) . 2_666
F7 K3 F19 156.65(3) . 2_666
F7 K3 F21 118.08(3) . 2_666
F8 K3 F2 107.94(3) . .
F8 K3 F13' 98.0(2) . .
F8 K3 F14' 96.68(13) . 2_666
F9 K3 F2 77.06(4) 2_766 .
F9 K3 F3 123.08(4) 2_766 .
F9 K3 F7 64.92(4) 2_766 .
F9 K3 F8 86.35(3) 2_766 .
F9 K3 F13 165.72(9) 2_766 .
F9 K3 F14 97.29(9) 2_766 2_666
F9 K3 F13' 171.54(12) 2_766 .
F9 K3 F14' 105.09(17) 2_766 2_666
F9 K3 F15' 90.9(2) 2_766 2_666
F9 K3 F19 111.75(3) 2_766 2_666
F9 K3 F21 67.84(3) 2_766 2_666
F13 K3 F2 113.05(5) . .
F13 K3 F8 80.95(10) . .
F13 K3 F21 124.55(10) . 2_666
F14 K3 F2 152.44(9) 2_666 .
F14 K3 F3 129.71(9) 2_666 .
F14 K3 F7 138.09(9) 2_666 .
F14 K3 F8 98.45(9) 2_666 .
F14 K3 F13 78.28(12) 2_666 .
F14 K3 F19 64.14(9) 2_666 2_666
F14 K3 F21 84.54(9) 2_666 2_666
F13' K3 F2 108.23(11) . .
F13' K3 F14' 67.29(17) . 2_666
F15' K3 F2 159.98(18) 2_666 .
F15' K3 F8 54.69(17) 2_666 .
F15' K3 F13' 85.8(3) 2_666 .
F15' K3 F14' 43.28(19) 2_666 2_666
F19 K3 F2 92.56(3) 2_666 .
F19 K3 F8 155.56(3) 2_666 .
F19 K3 F13 78.78(10) 2_666 .
F19 K3 F13' 62.1(2) 2_666 .
F19 K3 F14' 63.58(11) 2_666 2_666
F19 K3 F15' 106.84(17) 2_666 2_666
F19 K3 F21 46.61(3) 2_666 2_666
F21 K3 F2 68.27(3) 2_666 .
F21 K3 F8 154.17(3) 2_666 .
F21 K3 F13' 107.5(2) 2_666 .
F21 K3 F14' 89.52(16) 2_666 2_666
F21 K3 F15' 122.08(18) 2_666 2_666
F8 K4 F10 66.21(3) . .
F8 K4 F13 81.56(5) . .
F8 K4 F14 126.08(7) . .
F8 K4 F13' 100.88(7) . 2_666
F8 K4 F15' 58.40(15) . 2_666
F8 K4 F22 129.55(3) . .
F8 K4 F27 86.47(3) . .
F8 K4 F30 75.97(3) . .
F10 K4 F13 80.84(7) . .
F10 K4 F13' 156.34(17) . 2_666
F10 K4 F15' 121.54(16) . 2_666
F10 K4 F30 61.62(3) . .
F14 K4 F10 99.15(9) . .
F14 K4 F13 44.53(8) . .
F14 K4 F22 76.45(10) . .
F14 K4 F30 144.38(10) . .
F15 K4 F8 63.88(16) 2_666 .
F15 K4 F10 127.11(17) 2_666 .
F15 K4 F13 75.8(2) 2_666 .
F15 K4 F14 96.24(19) 2_666 .
F15 K4 F19 96.68(17) 2_666 .
F15 K4 F22 166.55(17) 2_666 .
F15 K4 F27 71.79(19) 2_666 .
F15 K4 F30 119.35(17) 2_666 .
F14' K4 F8 115.9(3) . .
F14' K4 F10 94.5(2) . .
F14' K4 F13' 72.8(3) . 2_666
F14' K4 F15' 93.5(3) . 2_666
F14' K4 F19 76.9(3) . .
F14' K4 F22 82.5(2) . .
F14' K4 F27 143.7(2) . .
F14' K4 F30 147.78(17) . .
F15' K4 F13' 42.49(16) 2_666 2_666
F19 K4 F8 155.83(3) . .
F19 K4 F10 135.87(4) . .
F19 K4 F13 108.65(5) . .
F19 K4 F14 67.25(7) . .
F19 K4 F13' 61.85(9) . 2_666
F19 K4 F15' 102.30(15) . 2_666
F19 K4 F22 70.15(3) . .
F19 K4 F27 73.20(3) . .
F19 K4 F30 104.48(3) . .
F22 K4 F10 65.82(3) . .
F22 K4 F13 105.23(7) . .
F22 K4 F13' 129.55(7) . 2_666
F22 K4 F15' 172.05(15) . 2_666
F22 K4 F30 68.38(3) . .
F27 K4 F10 121.36(3) . .
F27 K4 F13 147.48(7) . .
F27 K4 F14 136.96(8) . .
F27 K4 F13' 75.19(19) . 2_666
F27 K4 F15' 73.6(2) . 2_666
F27 K4 F22 105.71(3) . .
F27 K4 F30 61.83(3) . .
F30 K4 F13 141.50(6) . .
F30 K4 F13' 136.98(19) . 2_666
F30 K4 F15' 117.0(2) . 2_666
F1 K5 F13' 102.78(12) 2_666 2_666
F1 K5 B4 80.01(4) 2_666 .
F1 K5 B5 160.52(4) 2_666 .
F3 K5 F1 45.34(3) 2_666 2_666
F3 K5 F13' 57.71(13) 2_666 2_666
F3 K5 F16 62.19(4) 2_666 2_666
F3 K5 F17 99.12(3) 2_666 2_666
F3 K5 F19 75.03(3) 2_666 .
F3 K5 B4 79.13(4) 2_666 .
F3 K5 F25 173.23(4) 2_666 .
F3 K5 F27 126.18(3) 2_666 .
F3 K5 B5 150.34(4) 2_666 .
F13' K5 B4 81.09(7) 2_666 .
F13' K5 B5 93.18(13) 2_666 .
F16 K5 F1 91.44(3) 2_666 2_666
F16 K5 F13' 53.89(7) 2_666 2_666
F16 K5 F17 42.51(3) 2_666 2_666
F16 K5 B4 131.16(4) 2_666 .
F16 K5 F27 96.92(3) 2_666 .
F16 K5 B5 107.11(4) 2_666 .
F17 K5 F1 133.86(3) 2_666 2_666
F17 K5 F13' 57.08(9) 2_666 2_666
F17 K5 B4 128.29(4) 2_666 .
F17 K5 B5 64.65(4) 2_666 .
F19 K5 F1 94.34(3) . 2_666
F19 K5 F13' 57.68(6) . 2_666
F19 K5 F16 110.85(4) . 2_666
F19 K5 F17 103.97(3) . 2_666
F19 K5 B4 25.01(4) . .
F19 K5 F27 67.35(3) . .
F19 K5 B5 84.74(4) . .
F20 K5 F1 67.26(3) . 2_666
F20 K5 F3 84.50(3) . 2_666
F20 K5 F13' 103.46(7) . 2_666
F20 K5 F16 145.95(4) . 2_666
F20 K5 F17 150.93(3) . 2_666
F20 K5 F19 48.82(3) . .
F20 K5 B4 23.81(4) . .
F20 K5 F25 97.85(3) . .
F20 K5 F25 121.52(4) . 2_665
F20 K5 F27 97.43(3) . .
F20 K5 B5 98.43(4) . .
B4 K5 B5 91.69(4) . .
F25 K5 F1 87.64(3) 2_665 2_666
F25 K5 F1 141.39(3) . 2_666
F25 K5 F3 114.53(3) 2_665 2_666
F25 K5 F13' 115.52(13) . 2_666
F25 K5 F13' 134.09(7) 2_665 2_666
F25 K5 F16 114.47(4) . 2_666
F25 K5 F16 81.66(4) 2_665 2_666
F25 K5 F17 75.74(3) . 2_666
F25 K5 F17 83.39(3) 2_665 2_666
F25 K5 F19 101.70(3) . .
F25 K5 F19 167.24(4) 2_665 .
F25 K5 B4 144.71(4) 2_665 .
F25 K5 B4 100.47(4) . .
F25 K5 F25 69.66(3) 2_665 .
F25 K5 F27 109.76(3) 2_665 .
F25 K5 F27 47.31(3) . .
F25 K5 B5 89.20(4) 2_665 .
F25 K5 B5 23.12(4) . .
F27 K5 F1 161.57(3) . 2_666
F27 K5 F13' 69.81(12) . 2_666
F27 K5 F17 57.14(3) . 2_666
F27 K5 B4 82.13(4) . .
F27 K5 B5 24.20(3) . .
K1 F1 K1 108.45(4) . 2_767
K1 F1 K5 125.77(4) . 2_666
K1 F1 K5 102.34(3) 2_767 2_666
B1 F1 K1 120.45(9) . .
B1 F1 K1 103.38(9) . 2_767
B1 F1 K5 93.17(9) . 2_666
K1 F2 K3 107.92(3) 2_767 .
K2 F2 K1 103.14(3) . 2_767
K2 F2 K3 95.57(3) . .
B1 F2 K1 102.09(9) . 2_767
B1 F2 K2 146.40(9) . .
B1 F2 K3 97.41(9) . .
K5 F3 K3 108.87(4) 2_666 .
B1 F3 K3 108.68(9) . .
B1 F3 K5 114.80(9) . 2_666
C3 F4 K1 110.56(10) . .
C3 F5 K2 127.62(10) . .
C1 C2 K1 100.19(13) . .
C1 C2 C3 118.00(16) . .
C1 C2 B1 123.43(16) . .
C3 C2 K1 86.40(10) . .
C3 C2 B1 118.53(15) . .
B1 C2 K1 81.52(9) . .
F4 C3 F5 105.35(15) . .
F4 C3 C2 111.14(14) . .
F5 C3 C2 112.18(14) . .
F6 C3 F4 106.28(14) . .
F6 C3 F5 105.57(14) . .
F6 C3 C2 115.59(16) . .
K1 B1 K3 86.07(4) 2_767 .
K1 B1 K5 83.54(4) 2_767 2_666
K3 B1 K5 78.64(4) . 2_666
F1 B1 K1 52.59(8) . 2_767
F1 B1 K3 124.14(10) . .
F1 B1 K5 62.84(8) . 2_666
F1 B1 C2 111.15(13) . .
F2 B1 K1 53.82(7) . 2_767
F2 B1 K3 58.70(7) . .
F2 B1 K5 118.38(10) . 2_666
F2 B1 F1 105.42(13) . .
F2 B1 C2 113.53(13) . .
F3 B1 K1 109.94(10) . 2_767
F3 B1 K3 48.84(7) . .
F3 B1 K5 43.85(7) . 2_666
F3 B1 F1 106.68(13) . .
F3 B1 F2 107.00(13) . .
F3 B1 C2 112.55(14) . .
C2 B1 K1 137.45(11) . 2_767
C2 B1 K3 124.44(10) . .
C2 B1 K5 127.37(11) . 2_666
K2 F7 K3 99.94(4) . .
B2 F7 K2 148.47(11) . .
B2 F7 K3 107.09(9) . .
K2 F8 K3 103.84(3) 2_766 .
K4 F8 K2 94.97(3) . 2_766
K4 F8 K3 98.15(3) . .
B2 F8 K2 108.79(9) . 2_766
B2 F8 K3 102.02(9) . .
B2 F8 K4 143.79(10) . .
K3 F9 K2 93.83(4) 2_766 2_766
B2 F9 K2 96.67(9) . 2_766
B2 F9 K3 147.81(11) . 2_766
C6 F10 K4 129.72(11) . .
C4 C5 C6 118.60(17) . .
C4 C5 B2 123.60(17) . .
C6 C5 B2 117.78(15) . .
F10 C6 C5 112.29(14) . .
F11 C6 F10 103.43(15) . .
F11 C6 C5 111.95(16) . .
F12 C6 F10 105.07(16) . .
F12 C6 F11 107.09(17) . .
F12 C6 C5 116.01(16) . .
K2 B2 K3 79.15(4) 2_766 .
F7 B2 K2 110.17(10) . 2_766
F7 B2 K3 50.50(8) . .
F7 B2 F8 104.76(13) . .
F7 B2 C5 112.20(14) . .
F8 B2 K2 48.00(7) . 2_766
F8 B2 K3 54.51(8) . .
F8 B2 C5 111.22(14) . .
F9 B2 K2 59.58(8) . 2_766
F9 B2 K3 123.98(11) . .
F9 B2 F7 108.44(15) . .
F9 B2 F8 106.73(14) . .
F9 B2 C5 113.02(14) . .
C5 B2 K2 136.71(11) . 2_766
C5 B2 K3 123.00(11) . .
K3 F13 K4 90.08(8) . .
B3 F13 K3 158.6(3) . .
B3 F13 K4 98.5(2) . .
K3 F14 K4 105.93(13) 2_666 .
B3 F14 K3 114.8(2) . 2_666
B3 F14 K4 113.4(2) . .
K2 F15 K3 97.3(2) 1_455 2_666
K4 F15 K2 95.1(2) 2_666 1_455
K4 F15 K3 94.1(2) 2_666 2_666
B3 F15 K2 128.3(5) . 1_455
B3 F15 K3 97.1(4) . 2_666
B3 F15 K4 132.9(5) . 2_666
K3 F13' K4 90.58(10) . 2_666
K3 F13' K5 88.86(14) . 2_666
K4 F13' K5 85.5(3) 2_666 2_666
B3 F13' K3 140.5(6) . .
B3 F13' K4 99.3(2) . 2_666
B3 F13' K5 129.8(5) . 2_666
K4 F14' K3 103.6(3) . 2_666
B3 F14' K3 101.6(4) . 2_666
B3 F14' K4 145.7(8) . .
K2 F15' K3 106.3(3) 1_455 2_666
K2 F15' K4 92.8(3) 1_455 2_666
K4 F15' K3 94.4(3) 2_666 2_666
B3 F15' K2 134.8(6) . 1_455
B3 F15' K3 105.9(5) . 2_666
B3 F15' K4 115.3(5) . 2_666
C9 F16 K5 108.81(10) . 2_666
K2 F17 K5 120.82(4) 1_455 2_666
C9 F17 K2 124.34(10) . 1_455
C9 F17 K5 103.11(10) . 2_666
C7 C8 C9 116.98(17) . .
C7 C8 B3 123.74(17) . .
C9 C8 B3 119.26(15) . .
F16 C9 F17 104.54(14) . .
F16 C9 C8 112.47(15) . .
F17 C9 C8 111.80(14) . .
F18 C9 F16 106.01(14) . .
F18 C9 F17 105.08(14) . .
F18 C9 C8 116.01(15) . .
F13 B3 K4 58.99(19) . .
F13 B3 F14 103.3(2) . .
F13 B3 C8 115.09(18) . .
F14 B3 K4 44.55(16) . .
F14 B3 C8 107.7(2) . .
F15 B3 K4 122.9(4) . .
F15 B3 F13 112.1(4) . .
F15 B3 F14 104.0(4) . .
F15 B3 C8 113.4(4) . .
F13' B3 K4 92.1(4) . .
F13' B3 C8 110.9(2) . .
F14' B3 K4 22.5(5) . .
F14' B3 F13' 113.0(4) . .
F14' B3 F15' 108.7(6) . .
F14' B3 C8 116.3(4) . .
F15' B3 K4 122.1(5) . .
F15' B3 F13' 98.3(5) . .
F15' B3 C8 107.9(5) . .
C8 B3 K4 120.88(11) . .
K4 F19 K3 104.37(3) . 2_666
K4 F19 K5 107.46(4) . .
K5 F19 K3 101.66(3) . 2_666
B4 F19 K3 103.00(9) . 2_666
B4 F19 K4 137.47(9) . .
B4 F19 K5 98.06(9) . .
K5 F20 K1 118.66(4) . 1_454
B4 F20 K1 103.64(9) . 1_454
B4 F20 K5 107.46(9) . .
K1 F21 K3 111.18(4) 1_454 2_666
B4 F21 K1 99.92(9) . 1_454
B4 F21 K3 102.37(9) . 2_666
C12 F22 K4 133.06(9) . .
C12 F24 K1 174.15(10) . 2_656
C10 C11 C12 118.23(15) . .
C10 C11 B4 122.61(15) . .
C12 C11 B4 119.16(14) . .
F22 C12 C11 112.10(13) . .
F23 C12 F22 105.09(13) . .
F23 C12 F24 105.94(13) . .
F23 C12 C11 112.54(13) . .
F24 C12 F22 104.77(12) . .
F24 C12 C11 115.54(14) . .
K1 B4 K3 86.99(4) 1_454 2_666
K1 B4 K5 86.88(4) 1_454 .
K5 B4 K3 80.66(4) . 2_666
F19 B4 K1 127.42(10) . 1_454
F19 B4 K3 53.42(7) . 2_666
F19 B4 K5 56.93(7) . .
F19 B4 C11 112.70(13) . .
F20 B4 K1 52.01(7) . 1_454
F20 B4 K3 109.76(10) . 2_666
F20 B4 K5 48.73(7) . .
F20 B4 F19 105.65(13) . .
F20 B4 C11 110.15(13) . .
F21 B4 K1 55.54(7) . 1_454
F21 B4 K3 54.35(8) . 2_666
F21 B4 K5 118.87(10) . .
F21 B4 F19 106.98(13) . .
F21 B4 F20 106.36(13) . .
F21 B4 C11 114.44(14) . .
C11 B4 K1 119.63(10) . 1_454
C11 B4 K3 140.05(10) . 2_666
C11 B4 K5 126.30(10) . .
K5 F25 K5 110.34(3) 2_665 .
B5 F25 K5 106.93(9) . .
B5 F25 K5 130.06(10) . 2_665
K1 F26 K2 101.29(4) 1_554 2_766
B5 F26 K1 125.00(9) . 1_554
B5 F26 K2 106.34(9) . 2_766
K4 F27 K2 89.24(3) . 2_766
K4 F27 K5 103.33(3) . .
K5 F27 K2 123.28(3) . 2_766
B5 F27 K2 99.34(9) . 2_766
B5 F27 K4 146.86(9) . .
B5 F27 K5 98.49(9) . .
C15 F28 K1 120.34(10) . 1_554
C15 F30 K4 140.75(9) . .
C13 C14 C15 118.18(16) . .
C13 C14 B5 124.98(16) . .
C15 C14 B5 116.82(14) . .
F28 C15 C14 111.42(14) . .
F29 C15 F28 105.76(13) . .
F29 C15 F30 106.17(13) . .
F29 C15 C14 115.71(15) . .
F30 C15 F28 104.87(14) . .
F30 C15 C14 112.13(13) . .
K5 B5 K2 96.66(5) . 2_766
F25 B5 K2 129.38(11) . 2_766
F25 B5 K5 49.95(7) . .
F25 B5 F26 107.91(13) . .
F25 B5 F27 107.26(13) . .
F25 B5 C14 111.81(14) . .
F26 B5 K2 50.48(7) . 2_766
F26 B5 K5 119.26(10) . .
F26 B5 F27 106.03(13) . .
F26 B5 C14 111.41(13) . .
F27 B5 K2 56.68(8) . 2_766
F27 B5 K5 57.31(7) . .
F27 B5 C14 112.11(13) . .
C14 B5 K2 118.69(10) . 2_766
C14 B5 K5 129.23(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 F1 2.6851(10) .
K1 F1 2.7834(11) 2_767
K1 F2 2.8144(11) 2_767
K1 F4 3.0161(13) .
K1 C2 3.4925(17) .
K1 B1 3.409(2) 2_767
K1 F20 2.7134(10) 1_656
K1 F21 2.8005(11) 1_656
K1 F24 3.1620(10) 2_656
K1 B4 3.3460(18) 1_656
K1 F26 2.7485(11) 1_556
K1 F28 2.8235(12) 1_556
K2 F2 2.6364(10) .
K2 F5 2.7733(12) .
K2 F7 2.6121(12) .
K2 F8 2.7087(11) 2_766
K2 F9 2.9960(13) 2_766
K2 B2 3.4507(19) 2_766
K2 F15 2.758(8) 1_655
K2 F15' 2.623(10) 1_655
K2 F17 2.9049(12) 1_655
K2 F26 2.7756(12) 2_766
K2 F27 2.9237(11) 2_766
K2 B5 3.4527(19) 2_766
K3 F2 3.0026(10) .
K3 F3 2.7696(11) .
K3 F7 2.8480(12) .
K3 F8 2.9370(11) .
K3 F9 2.7268(12) 2_766
K3 F13 2.886(3) .
K3 F14 2.729(4) 2_666
K3 F13' 2.971(5) .
K3 F14' 3.101(10) 2_666
K3 F15' 2.928(9) 2_666
K3 F19 2.8747(10) 2_666
K3 F21 2.9018(11) 2_666
K4 F8 2.6670(10) .
K4 F10 2.7970(12) .
K4 F13 3.099(4) .
K4 F14 2.733(4) .
K4 F15 2.611(8) 2_666
K4 F13' 3.162(7) 2_666
K4 F14' 2.423(6) .
K4 F15' 2.845(10) 2_666
K4 F19 2.6421(10) .
K4 F22 2.7494(11) .
K4 F27 2.7138(10) .
K4 F30 2.8216(11) .
K5 F1 3.1244(11) 2_666
K5 F3 2.6755(11) 2_666
K5 F13' 3.346(10) 2_666
K5 F16 2.9027(14) 2_666
K5 F17 3.0084(13) 2_666
K5 F19 2.8392(11) .
K5 F20 2.6429(11) .
K5 B4 3.3545(19) .
K5 F25 2.6549(11) 2_665
K5 F25 2.7458(11) .
K5 F27 2.9198(10) .
K5 B5 3.4313(18) .
F1 K1 2.7834(11) 2_767
F1 K5 3.1244(11) 2_666
F1 B1 1.427(2) .
F2 K1 2.8143(11) 2_767
F2 B1 1.423(2) .
F3 K5 2.6755(11) 2_666
F3 B1 1.406(2) .
F4 C3 1.346(2) .
F5 C3 1.349(2) .
F6 C3 1.335(2) .
C1 C2 1.321(3) .
C2 C3 1.488(2) .
C2 B1 1.611(2) .
B1 K1 3.4093(19) 2_767
B1 K5 3.5061(18) 2_666
F7 B2 1.407(2) .
F8 K2 2.7087(11) 2_766
F8 B2 1.437(2) .
F9 K2 2.9960(13) 2_766
F9 K3 2.7268(12) 2_766
F9 B2 1.399(2) .
F10 C6 1.352(2) .
F11 C6 1.345(2) .
F12 C6 1.321(2) .
C4 C5 1.316(3) .
C5 C6 1.492(3) .
C5 B2 1.600(2) .
B2 K2 3.4507(19) 2_766
F13 B3 1.386(3) .
F14 K3 2.729(4) 2_666
F14 B3 1.464(4) .
F15 K2 2.758(8) 1_455
F15 K3 3.154(8) 2_666
F15 K4 2.611(8) 2_666
F15 B3 1.384(6) .
F13' K4 3.162(7) 2_666
F13' K5 3.346(10) 2_666
F13' B3 1.467(5) .
F14' K3 3.101(10) 2_666
F14' B3 1.304(7) .
F15' K2 2.623(10) 1_455
F15' K3 2.928(9) 2_666
F15' K4 2.845(10) 2_666
F15' B3 1.436(8) .
F16 K5 2.9027(14) 2_666
F16 C9 1.349(2) .
F17 K2 2.9049(12) 1_455
F17 K5 3.0084(13) 2_666
F17 C9 1.363(2) .
F18 C9 1.331(2) .
C7 C8 1.321(3) .
C8 C9 1.484(2) .
C8 B3 1.614(3) .
F19 K3 2.8747(10) 2_666
F19 B4 1.432(2) .
F20 K1 2.7134(10) 1_454
F20 B4 1.420(2) .
F21 K1 2.8005(11) 1_454
F21 K3 2.9018(11) 2_666
F21 B4 1.411(2) .
F22 C12 1.3645(18) .
F23 C12 1.3457(19) .
F24 K1 3.1620(10) 2_656
F24 C12 1.3459(19) .
C10 C11 1.327(2) .
C11 C12 1.488(2) .
C11 B4 1.607(2) .
B4 K1 3.3460(18) 1_454
B4 K3 3.4881(18) 2_666
F25 K5 2.6550(11) 2_665
F25 B5 1.408(2) .
F26 K1 2.7485(11) 1_554
F26 K2 2.7756(12) 2_766
F26 B5 1.416(2) .
F27 K2 2.9237(11) 2_766
F27 B5 1.4221(19) .
F28 K1 2.8235(12) 1_554
F28 C15 1.360(2) .
F29 C15 1.3303(19) .
F30 C15 1.3509(19) .
C13 C14 1.322(3) .
C14 C15 1.489(2) .
C14 B5 1.605(2) .
B5 K2 3.4526(19) 2_766
