#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101765.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_4101765
loop_
_publ_author_name
'Berryman, Orion B.'
'Bryantsev, Vyacheslav S.'
'Stay, David P.'
'Johnson, Darren W.'
'Hay, Benjamin P.'
_publ_section_title
;
 Structural criteria for the design of anion receptors: the interaction of
 halides with electron-deficient arenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              48
_journal_page_last               58
_journal_paper_doi               10.1021/ja063460m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C32 H28 I K N8 O6'
_chemical_formula_weight         786.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.900(2)
_cell_angle_beta                 87.290(2)
_cell_angle_gamma                87.172(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6669(12)
_cell_length_b                   14.484(2)
_cell_length_c                   17.268(3)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.35
_cell_volume                     1760.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15117
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+1.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                6404
_reflns_number_total             7853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063460msi20060517_073902.cif
_cod_data_source_block           ob082
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        1760.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101765
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.57862(3) 0.54160(2) 0.673697(15) 0.03316(9) Uani 1 1 d . . .
K1 K 0.5000 1.0000 1.0000 0.0231(2) Uani 1 2 d S . .
K2 K 0.0000 1.0000 0.5000 0.0264(2) Uani 1 2 d S . .
O1 O 0.2176(3) 0.97967(17) 0.90953(14) 0.0260(5) Uani 1 1 d . . .
O2 O 0.4939(3) 1.10778(17) 0.82748(14) 0.0265(5) Uani 1 1 d . . .
O3 O 0.7290(3) 1.16286(17) 0.92461(14) 0.0245(5) Uani 1 1 d . . .
O4 O 0.2492(3) 0.84516(19) 0.57141(17) 0.0345(6) Uani 1 1 d . . .
O5 O 0.0023(3) 0.89814(19) 0.67611(16) 0.0349(6) Uani 1 1 d . . .
O6 O -0.2922(3) 1.02049(19) 0.59691(17) 0.0336(6) Uani 1 1 d . . .
N1 N 0.6648(4) 0.8322(2) 0.9859(2) 0.0404(8) Uani 1 1 d . . .
N2 N 1.0287(4) 0.6488(2) 0.9914(2) 0.0313(7) Uani 1 1 d . . .
N3 N 0.4922(4) 0.2495(2) 1.1665(2) 0.0342(7) Uani 1 1 d . . .
N4 N 0.0914(4) 0.4349(2) 1.1638(2) 0.0328(7) Uani 1 1 d . . .
N5 N -0.1609(4) 0.8153(2) 0.5207(2) 0.0342(7) Uani 1 1 d . . .
N6 N 0.0425(4) 0.7708(3) 0.3331(2) 0.0376(8) Uani 1 1 d . . .
N7 N 0.4168(4) 0.3192(2) 0.59241(19) 0.0333(7) Uani 1 1 d . . .
N8 N 0.1564(4) 0.3567(2) 0.79579(19) 0.0314(7) Uani 1 1 d . . .
C1 C 0.1068(5) 0.8544(3) 1.0354(2) 0.0260(8) Uani 1 1 d . . .
C2 C 0.1379(5) 0.8847(3) 0.9429(2) 0.0279(8) Uani 1 1 d . . .
C3 C 0.2526(6) 1.0139(3) 0.8212(2) 0.0324(9) Uani 1 1 d . . .
C4 C 0.3278(5) 1.1156(3) 0.7908(3) 0.0317(9) Uani 1 1 d . . .
C5 C 0.5768(5) 1.2025(3) 0.7971(3) 0.0309(8) Uani 1 1 d . . .
C6 C 0.7516(5) 1.1879(3) 0.8364(2) 0.0295(8) Uani 1 1 d . . .
C7 C 0.4143(5) 0.8549(3) 0.5264(3) 0.0390(10) Uani 1 1 d . . .
C8 C 0.2732(6) 0.8189(4) 0.6588(3) 0.0446(11) Uani 1 1 d . . .
C9 C 0.0999(6) 0.8051(3) 0.7048(3) 0.0437(11) Uani 1 1 d . . .
C10 C -0.1680(6) 0.8869(3) 0.7140(3) 0.0434(10) Uani 1 1 d . . .
C11 C -0.2624(6) 0.9870(4) 0.6844(3) 0.0440(11) Uani 1 1 d . . .
C12 C -0.3838(5) 1.1151(3) 0.5646(3) 0.0404(10) Uani 1 1 d . . .
C13 C 0.5887(4) 0.6448(2) 1.0524(2) 0.0207(7) Uani 1 1 d . . .
C14 C 0.7277(4) 0.5771(2) 1.05474(19) 0.0186(7) Uani 1 1 d . . .
C15 C 0.7029(4) 0.4750(3) 1.0872(2) 0.0220(7) Uani 1 1 d . . .
C16 C 0.5363(4) 0.4400(2) 1.11574(19) 0.0202(7) Uani 1 1 d . . .
C17 C 0.3973(4) 0.5074(3) 1.1146(2) 0.0210(7) Uani 1 1 d . . .
C18 C 0.4236(4) 0.6102(3) 1.0829(2) 0.0223(7) Uani 1 1 d . . .
C19 C 0.0184(4) 0.6494(2) 0.5507(2) 0.0199(7) Uani 1 1 d . . .
C20 C 0.1015(4) 0.6359(2) 0.4817(2) 0.0203(7) Uani 1 1 d . . .
C21 C 0.2054(4) 0.5500(3) 0.4934(2) 0.0205(7) Uani 1 1 d . . .
C22 C 0.2250(4) 0.4776(2) 0.5747(2) 0.0202(7) Uani 1 1 d . . .
C23 C 0.1380(4) 0.4907(2) 0.6433(2) 0.0190(7) Uani 1 1 d . . .
C24 C 0.0351(4) 0.5762(3) 0.6319(2) 0.0208(7) Uani 1 1 d . . .
C25 C 0.6240(4) 0.7509(3) 1.0163(2) 0.0275(8) Uani 1 1 d . . .
C26 C 0.8975(4) 0.6162(2) 1.0206(2) 0.0228(7) Uani 1 1 d . . .
C27 C 0.5094(4) 0.3337(3) 1.1462(2) 0.0246(7) Uani 1 1 d . . .
C28 C 0.2258(4) 0.4680(3) 1.1445(2) 0.0245(7) Uani 1 1 d . . .
C29 C -0.0862(4) 0.7409(3) 0.5363(2) 0.0235(7) Uani 1 1 d . . .
C30 C 0.0727(4) 0.7105(3) 0.3979(2) 0.0267(8) Uani 1 1 d . . .
C31 C 0.3326(4) 0.3888(3) 0.5861(2) 0.0247(7) Uani 1 1 d . . .
C32 C 0.1527(4) 0.4148(3) 0.7283(2) 0.0233(7) Uani 1 1 d . . .
H1A H 0.034(4) 0.794(2) 1.061(2) 0.016(8) Uiso 1 1 d . . .
H1B H 0.042(5) 0.905(3) 1.045(2) 0.022(9) Uiso 1 1 d . . .
H2A H 0.215(5) 0.835(3) 0.933(2) 0.027(10) Uiso 1 1 d . . .
H2B H 0.026(5) 0.887(3) 0.918(2) 0.026(10) Uiso 1 1 d . . .
H3A H 0.327(5) 0.969(3) 0.816(2) 0.027(10) Uiso 1 1 d . . .
H3B H 0.142(6) 1.016(3) 0.794(3) 0.048(12) Uiso 1 1 d . . .
H4A H 0.347(5) 1.139(3) 0.735(2) 0.031(10) Uiso 1 1 d . . .
H4B H 0.247(5) 1.159(3) 0.807(2) 0.022(9) Uiso 1 1 d . . .
H5A H 0.594(5) 1.227(3) 0.739(3) 0.035(11) Uiso 1 1 d . . .
H5B H 0.503(5) 1.250(3) 0.814(2) 0.025(9) Uiso 1 1 d . . .
H6A H 0.814(5) 1.135(3) 0.827(2) 0.031(10) Uiso 1 1 d . . .
H6B H 0.812(4) 1.248(3) 0.816(2) 0.022(9) Uiso 1 1 d . . .
H7A H 0.476(5) 0.795(3) 0.548(3) 0.043(12) Uiso 1 1 d . . .
H7B H 0.482(5) 0.907(3) 0.534(2) 0.033(10) Uiso 1 1 d . . .
H8A H 0.344(6) 0.757(4) 0.680(3) 0.057(14) Uiso 1 1 d . . .
H8B H 0.333(6) 0.872(3) 0.668(3) 0.053(13) Uiso 1 1 d . . .
H9A H 0.118(5) 0.776(3) 0.774(3) 0.049(12) Uiso 1 1 d . . .
H9B H 0.035(5) 0.753(3) 0.696(2) 0.040(11) Uiso 1 1 d . . .
H10A H -0.165(5) 0.861(3) 0.780(3) 0.040(11) Uiso 1 1 d . . .
H10B H -0.230(6) 0.837(3) 0.703(3) 0.048(13) Uiso 1 1 d . . .
H11A H -0.195(5) 1.034(3) 0.695(2) 0.029(10) Uiso 1 1 d . . .
H11B H -0.375(7) 0.982(4) 0.719(3) 0.069(15) Uiso 1 1 d . . .
H12A H -0.318(5) 1.166(3) 0.574(2) 0.034(11) Uiso 1 1 d . . .
H12B H -0.495(5) 1.111(3) 0.597(2) 0.032(10) Uiso 1 1 d . . .
H15 H 0.791(5) 0.429(3) 1.087(2) 0.022(9) Uiso 1 1 d . . .
H18 H 0.332(5) 0.652(3) 1.082(2) 0.028(10) Uiso 1 1 d . . .
H21 H 0.265(4) 0.544(2) 0.448(2) 0.022(9) Uiso 1 1 d . . .
H24 H -0.021(5) 0.586(3) 0.680(2) 0.027(9) Uiso 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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O2 180.000(2) 2_677 . ?
O2 K1 N1 93.81(9) 2_677 2_677 ?
O2 K1 N1 86.19(9) . 2_677 ?
O2 K1 N1 86.19(9) 2_677 . ?
O2 K1 N1 93.81(9) . . ?
N1 K1 N1 179.999(1) 2_677 . ?
O2 K1 O1 60.69(7) 2_677 2_677 ?
O2 K1 O1 119.31(7) . 2_677 ?
N1 K1 O1 89.63(9) 2_677 2_677 ?
N1 K1 O1 90.37(9) . 2_677 ?
O2 K1 O1 119.31(7) 2_677 . ?
O2 K1 O1 60.69(7) . . ?
N1 K1 O1 90.37(9) 2_677 . ?
N1 K1 O1 89.63(9) . . ?
O1 K1 O1 179.999(2) 2_677 . ?
O2 K1 O3 118.86(7) 2_677 . ?
O2 K1 O3 61.14(7) . . ?
N1 K1 O3 72.76(8) 2_677 . ?
N1 K1 O3 107.24(8) . . ?
O1 K1 O3 59.91(7) 2_677 . ?
O1 K1 O3 120.09(7) . . ?
O2 K1 O3 61.14(7) 2_677 2_677 ?
O2 K1 O3 118.86(7) . 2_677 ?
N1 K1 O3 107.24(8) 2_677 2_677 ?
N1 K1 O3 72.76(8) . 2_677 ?
O1 K1 O3 120.09(7) 2_677 2_677 ?
O1 K1 O3 59.91(7) . 2_677 ?
O3 K1 O3 179.999(1) . 2_677 ?
O4 K2 O4 180.0 2_576 . ?
O4 K2 O6 60.11(8) 2_576 . ?
O4 K2 O6 119.89(8) . . ?
O4 K2 O6 119.89(8) 2_576 2_576 ?
O4 K2 O6 60.11(8) . 2_576 ?
O6 K2 O6 180.00(13) . 2_576 ?
O4 K2 O5 119.19(8) 2_576 . ?
O4 K2 O5 60.81(8) . . ?
O6 K2 O5 60.89(8) . . ?
O6 K2 O5 119.11(8) 2_576 . ?
O4 K2 O5 60.81(8) 2_576 2_576 ?
O4 K2 O5 119.19(8) . 2_576 ?
O6 K2 O5 119.11(8) . 2_576 ?
O6 K2 O5 60.89(8) 2_576 2_576 ?
O5 K2 O5 180.000(1) . 2_576 ?
O4 K2 N5 106.69(8) 2_576 . ?
O4 K2 N5 73.31(8) . . ?
O6 K2 N5 82.94(8) . . ?
O6 K2 N5 97.06(8) 2_576 . ?
O5 K2 N5 79.18(9) . . ?
O5 K2 N5 100.82(9) 2_576 . ?
O4 K2 N5 73.31(8) 2_576 2_576 ?
O4 K2 N5 106.69(8) . 2_576 ?
O6 K2 N5 97.06(8) . 2_576 ?
O6 K2 N5 82.94(8) 2_576 2_576 ?
O5 K2 N5 100.82(9) . 2_576 ?
O5 K2 N5 79.18(9) 2_576 2_576 ?
N5 K2 N5 179.999(1) . 2_576 ?
C3 O1 C2 112.4(3) . . ?
C3 O1 K1 113.6(2) . . ?
C2 O1 K1 115.8(2) . . ?
C4 O2 C5 111.7(3) . . ?
C4 O2 K1 115.2(2) . . ?
C5 O2 K1 115.5(2) . . ?
C6 O3 C1 111.4(3) . 2_677 ?
C6 O3 K1 111.1(2) . . ?
C1 O3 K1 113.07(19) 2_677 . ?
C8 O4 C7 111.0(3) . . ?
C8 O4 K2 114.4(2) . . ?
C7 O4 K2 116.2(2) . . ?
C10 O5 C9 111.4(3) . . ?
C10 O5 K2 112.7(2) . . ?
C9 O5 K2 114.5(2) . . ?
C11 O6 C12 112.5(3) . . ?
C11 O6 K2 114.4(2) . . ?
C12 O6 K2 115.6(2) . . ?
C25 N1 K1 128.1(3) . . ?
C29 N5 K2 123.8(3) . . ?
O3 C1 C2 109.2(3) 2_677 . ?
O3 C1 H1A 110.6(18) 2_677 . ?
C2 C1 H1A 112.4(18) . . ?
O3 C1 H1B 110(2) 2_677 . ?
C2 C1 H1B 109(2) . . ?
H1A C1 H1B 105(3) . . ?
O1 C2 C1 108.8(3) . . ?
O1 C2 H2A 109(2) . . ?
C1 C2 H2A 110(2) . . ?
O1 C2 H2B 112(2) . . ?
C1 C2 H2B 108(2) . . ?
H2A C2 H2B 109(3) . . ?
O1 C3 C4 108.9(3) . . ?
O1 C3 H3A 104(2) . . ?
C4 C3 H3A 113(2) . . ?
O1 C3 H3B 108(2) . . ?
C4 C3 H3B 111(2) . . ?
H3A C3 H3B 111(3) . . ?
O2 C4 C3 109.1(3) . . ?
O2 C4 H4A 107(2) . . ?
C3 C4 H4A 110(2) . . ?
O2 C4 H4B 111(2) . . ?
C3 C4 H4B 108(2) . . ?
H4A C4 H4B 112(3) . . ?
O2 C5 C6 108.6(3) . . ?
O2 C5 H5A 111(2) . . ?
C6 C5 H5A 108(2) . . ?
O2 C5 H5B 108(2) . . ?
C6 C5 H5B 109(2) . . ?
H5A C5 H5B 111(3) . . ?
O3 C6 C5 109.8(3) . . ?
O3 C6 H6A 109(2) . . ?
C5 C6 H6A 109(2) . . ?
O3 C6 H6B 105(2) . . ?
C5 C6 H6B 111(2) . . ?
H6A C6 H6B 113(3) . . ?
O4 C7 C12 109.3(3) . 2_576 ?
O4 C7 H7A 109(3) . . ?
C12 C7 H7A 111(3) 2_576 . ?
O4 C7 H7B 110(2) . . ?
C12 C7 H7B 109(2) 2_576 . ?
H7A C7 H7B 108(3) . . ?
O4 C8 C9 110.0(3) . . ?
O4 C8 H8A 109(3) . . ?
C9 C8 H8A 110(3) . . ?
O4 C8 H8B 110(3) . . ?
C9 C8 H8B 108(3) . . ?
H8A C8 H8B 109(4) . . ?
O5 C9 C8 109.5(4) . . ?
O5 C9 H9A 111(2) . . ?
C8 C9 H9A 110(2) . . ?
O5 C9 H9B 110(2) . . ?
C8 C9 H9B 111(2) . . ?
H9A C9 H9B 105(3) . . ?
O5 C10 C11 109.3(4) . . ?
O5 C10 H10A 112(2) . . ?
C11 C10 H10A 107(2) . . ?
O5 C10 H10B 111(3) . . ?
C11 C10 H10B 113(3) . . ?
H10A C10 H10B 106(3) . . ?
O6 C11 C10 109.5(4) . . ?
O6 C11 H11A 110(2) . . ?
C10 C11 H11A 110(2) . . ?
O6 C11 H11B 112(3) . . ?
C10 C11 H11B 110(3) . . ?
H11A C11 H11B 105(3) . . ?
O6 C12 C7 110.0(3) . 2_576 ?
O6 C12 H12A 110(2) . . ?
C7 C12 H12A 111(2) 2_576 . ?
O6 C12 H12B 109(2) . . ?
C7 C12 H12B 111(2) 2_576 . ?
H12A C12 H12B 106(3) . . ?
C18 C13 C14 120.5(3) . . ?
C18 C13 C25 121.9(3) . . ?
C14 C13 C25 117.6(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 C26 120.3(3) . . ?
C13 C14 C26 118.9(3) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 123(2) . . ?
C16 C15 H15 118(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 C27 118.8(3) . . ?
C17 C16 C27 120.8(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 C28 120.9(3) . . ?
C16 C17 C28 118.8(3) . . ?
C13 C18 C17 119.0(3) . . ?
C13 C18 H18 122(2) . . ?
C17 C18 H18 119(2) . . ?
C24 C19 C20 120.6(3) . . ?
C24 C19 C29 120.4(3) . . ?
C20 C19 C29 119.0(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 C30 120.4(3) . . ?
C19 C20 C30 119.0(3) . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 121(2) . . ?
C20 C21 H21 120(2) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 C31 118.7(3) . . ?
C23 C22 C31 121.2(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 C32 118.0(3) . . ?
C22 C23 C32 121.0(3) . . ?
C23 C24 C19 118.7(3) . . ?
C23 C24 H24 121(2) . . ?
C19 C24 H24 121(2) . . ?
N1 C25 C13 174.4(4) . . ?
N2 C26 C14 177.8(4) . . ?
N3 C27 C16 176.4(4) . . ?
N4 C28 C17 175.5(4) . . ?
N5 C29 C19 175.6(4) . . ?
N6 C30 C20 176.7(4) . . ?
N7 C31 C22 177.7(4) . . ?
N8 C32 C23 176.8(4) . . ?
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 O2 2.770(2) 2_677 ?
K1 O2 2.770(2) . ?
K1 N1 2.774(3) 2_677 ?
K1 N1 2.774(3) . ?
K1 O1 2.821(2) 2_677 ?
K1 O1 2.821(2) . ?
K1 O3 2.850(2) . ?
K1 O3 2.850(2) 2_677 ?
K2 O4 2.798(2) 2_576 ?
K2 O4 2.798(2) . ?
K2 O6 2.807(2) . ?
K2 O6 2.807(2) 2_576 ?
K2 O5 2.812(3) . ?
K2 O5 2.812(3) 2_576 ?
K2 N5 2.888(3) . ?
K2 N5 2.888(3) 2_576 ?
O1 C3 1.423(4) . ?
O1 C2 1.423(4) . ?
O2 C4 1.429(4) . ?
O2 C5 1.432(4) . ?
O3 C6 1.425(4) . ?
O3 C1 1.428(4) 2_677 ?
O4 C8 1.423(5) . ?
O4 C7 1.437(5) . ?
O5 C10 1.420(5) . ?
O5 C9 1.426(5) . ?
O6 C11 1.420(5) . ?
O6 C12 1.423(5) . ?
N1 C25 1.138(4) . ?
N2 C26 1.141(4) . ?
N3 C27 1.142(4) . ?
N4 C28 1.137(4) . ?
N5 C29 1.135(4) . ?
N6 C30 1.142(4) . ?
N7 C31 1.140(4) . ?
N8 C32 1.140(4) . ?
C1 O3 1.428(4) 2_677 ?
C1 C2 1.492(5) . ?
C1 H1A 1.00(3) . ?
C1 H1B 0.93(4) . ?
C2 H2A 0.97(4) . ?
C2 H2B 0.97(4) . ?
C3 C4 1.492(5) . ?
C3 H3A 0.88(4) . ?
C3 H3B 0.98(4) . ?
C4 H4A 0.90(4) . ?
C4 H4B 0.97(4) . ?
C5 C6 1.499(5) . ?
C5 H5A 0.92(4) . ?
C5 H5B 0.99(4) . ?
C6 H6A 0.94(4) . ?
C6 H6B 0.94(4) . ?
C7 C12 1.484(6) 2_576 ?
C7 H7A 0.92(4) . ?
C7 H7B 0.99(4) . ?
C8 C9 1.496(7) . ?
C8 H8A 0.97(5) . ?
C8 H8B 0.98(5) . ?
C9 H9A 1.11(4) . ?
C9 H9B 0.98(4) . ?
C10 C11 1.495(6) . ?
C10 H10A 1.05(4) . ?
C10 H10B 0.97(4) . ?
C11 H11A 0.95(4) . ?
C11 H11B 1.01(5) . ?
C12 C7 1.484(6) 2_576 ?
C12 H12A 0.98(4) . ?
C12 H12B 0.99(4) . ?
C13 C18 1.386(5) . ?
C13 C14 1.403(4) . ?
C13 C25 1.448(5) . ?
C14 C15 1.380(5) . ?
C14 C26 1.450(4) . ?
C15 C16 1.393(5) . ?
C15 H15 0.93(3) . ?
C16 C17 1.405(4) . ?
C16 C27 1.441(5) . ?
C17 C18 1.391(5) . ?
C17 C28 1.449(5) . ?
C18 H18 0.90(4) . ?
C19 C24 1.395(5) . ?
C19 C20 1.400(4) . ?
C19 C29 1.454(5) . ?
C20 C21 1.394(5) . ?
C20 C30 1.446(5) . ?
C21 C22 1.393(5) . ?
C21 H21 0.93(3) . ?
C22 C23 1.404(4) . ?
C22 C31 1.444(5) . ?
C23 C24 1.387(5) . ?
C23 C32 1.454(5) . ?
C24 H24 0.97(4) . ?
