#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:52:50 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544369.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_1544369
loop_
_publ_author_name
'Kumar, Vijith'
'Pilati, Tullio'
'Terraneo, Giancarlo'
'Meyer, Franck'
'Metrangolo, Pierangelo'
'Resnati, Giuseppe'
_publ_section_title
;
 Halogen bonded Borromean networks by design: topology invariance and
 metric tuning in a library of multi-component systems
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1801
_journal_paper_doi               10.1039/C6SC04478F
_journal_volume                  8
_journal_year                    2017
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   11.727(2)
_cell_length_b                   11.727
_cell_length_c                   20.290(3)
_cell_measurement_reflns_used    11486
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      33.861
_cell_measurement_theta_min      2.243
_cell_volume                     2416.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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
;
_diffrn_ambient_temperature      127(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35618
_diffrn_reflns_theta_full        39.00
_diffrn_reflns_theta_max         34.30
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.849781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     569
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0337
_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)+(0.0521P)²+0.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                5316
_reflns_number_total             6464
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6sc04478f3.cif
_cod_data_source_block           re194t1
_cod_depositor_comments          'Adding full bibliography for 1544369.cif.'
_cod_database_code               1544369
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'
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 . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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
