#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311614.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_4311614
loop_
_publ_author_name
'Joseph M. Mahoney'
'Gayathri U. Nawaratna'
'Alicia M. Beatty'
'Peter J. Duggan'
'Bradley D. Smith'
_publ_section_title
;
 Transport of Alkali Halides through a Liquid Organic Membrane Containing
 a Ditopic Salt-Binding Receptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5902
_journal_page_last               5907
_journal_paper_doi               10.1021/ic0494859
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42 H58 I K N4 O8'
_chemical_formula_weight         912.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'difmap, geom for methyl and solvent H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4663(6)
_cell_length_b                   24.6790(11)
_cell_length_c                   13.5514(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4425.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39349
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+1.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                9188
_reflns_number_total             10513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494859si20040421_094024_3.cif
_cod_data_source_block           compound_1_KI
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.601617(13) -0.186660(6) -0.309127(12) 0.03147(7) Uani 1 1 d . . .
K1 K 0.77942(4) -0.21466(2) -0.06239(4) 0.03243(13) Uani 1 1 d . . .
N1 N 0.99284(16) -0.17287(9) -0.08692(16) 0.0290(4) Uani 1 1 d . . .
O1 O 0.91460(13) -0.27362(7) -0.16857(14) 0.0331(4) Uani 1 1 d . . .
C1 C 0.8852(2) -0.32058(10) -0.2277(2) 0.0334(5) Uani 1 1 d . . .
H1A H 0.9107 -0.3507 -0.1913 0.040 Uiso 1 1 d R . .
H1B H 0.9116 -0.3194 -0.2871 0.040 Uiso 1 1 d R . .
O1S O 0.6768(2) -0.11690(12) -0.03383(19) 0.0821(10) Uani 1 1 d . . .
C1S C 0.6933(5) -0.0765(2) 0.0231(3) 0.107(2) Uani 1 1 d . . .
O2 O 0.73400(15) -0.31834(7) -0.15429(14) 0.0335(4) Uani 1 1 d . . .
N2 N 0.66274(17) -0.31398(8) 0.02582(16) 0.0301(5) Uani 1 1 d . . .
C2 C 0.7717(2) -0.32324(11) -0.24567(19) 0.0321(5) Uani 1 1 d . . .
H2A H 0.7506 -0.3580 -0.2779 0.039 Uiso 1 1 d R . .
H2B H 0.7452 -0.2931 -0.2869 0.039 Uiso 1 1 d R . .
O2S O 0.6492(3) -0.06396(14) 0.0864(3) 0.0992(12) Uani 1 1 d . . .
C2S C 0.7810(3) -0.0350(2) 0.0255(3) 0.0703(11) Uani 1 1 d . . .
H2SA H 0.7774 -0.0075 0.0768 0.105 Uiso 1 1 calc R . .
H2SB H 0.7748 -0.0175 -0.0403 0.105 Uiso 1 1 calc R . .
H2SC H 0.8460 -0.0540 0.0414 0.105 Uiso 1 1 calc R . .
O3 O 0.74399(15) -0.21869(8) 0.14313(14) 0.0388(4) Uani 1 1 d . . .
N3 N 0.41997(14) -0.15849(8) -0.13887(14) 0.0245(4) Uani 1 1 d . . .
H3 H 0.4669 -0.1608 -0.1753 0.029 Uiso 1 1 d R . .
C3 C 0.7434(2) -0.36666(11) -0.0962(2) 0.0412(6) Uani 1 1 d . . .
H3A H 0.6854 -0.3904 -0.1221 0.049 Uiso 1 1 d R . .
H3B H 0.8077 -0.3874 -0.0993 0.049 Uiso 1 1 d R . .
C3S C 0.5565(3) -0.1037(2) 0.0943(3) 0.0717(11) Uani 1 1 d . . .
H3SA H 0.5564 -0.1349 0.0484 0.086 Uiso 1 1 calc R . .
H3SB H 0.5630 -0.1177 0.1637 0.086 Uiso 1 1 calc R . .
N4 N 0.69208(15) -0.04638(8) -0.25871(17) 0.0304(4) Uani 1 1 d . . .
H4 H 0.6653 -0.0800 -0.2621 0.037 Uiso 1 1 d R . .
O4 O 0.91957(14) -0.16064(8) 0.10257(13) 0.0369(4) Uani 1 1 d . . .
C4 C 0.7444(2) -0.35172(12) 0.0122(2) 0.0420(7) Uani 1 1 d . . .
H4A H 0.7400 -0.3833 0.0514 0.050 Uiso 1 1 d R . .
H4B H 0.8124 -0.3326 0.0426 0.050 Uiso 1 1 d R . .
C4S C 0.4648(4) -0.0735(2) 0.0675(4) 0.0991(17) Uani 1 1 d . . .
H4SA H 0.4071 -0.0969 0.0720 0.149 Uiso 1 1 calc R . .
H4SB H 0.4588 -0.0601 -0.0015 0.149 Uiso 1 1 calc R . .
H4SC H 0.4657 -0.0427 0.1134 0.149 Uiso 1 1 calc R . .
O5 O 0.26898(13) -0.11595(8) -0.14105(15) 0.0370(4) Uani 1 1 d . . .
C5 C 0.6662(2) -0.30523(12) 0.13317(19) 0.0349(6) Uani 1 1 d . . .
H5A H 0.6045 -0.2872 0.1398 0.042 Uiso 1 1 d R . .
H5B H 0.6651 -0.3402 0.1686 0.042 Uiso 1 1 d R . .
O6 O 0.65075(15) 0.04269(8) -0.28330(19) 0.0487(5) Uani 1 1 d . . .
C6 C 0.7541(2) -0.27159(12) 0.1841(2) 0.0380(6) Uani 1 1 d . . .
H6A H 0.7467 -0.2722 0.2570 0.046 Uiso 1 1 d R . .
H6B H 0.8172 -0.2853 0.1775 0.046 Uiso 1 1 d R . .
C7 C 0.7995(2) -0.17919(12) 0.2070(2) 0.0424(7) Uani 1 1 d . . .
H7A H 0.7912 -0.1854 0.2760 0.051 Uiso 1 1 d R . .
H7B H 0.7693 -0.1438 0.1815 0.051 Uiso 1 1 d R . .
C8 C 0.9090(2) -0.17692(12) 0.2016(2) 0.0412(7) Uani 1 1 d . . .
H8A H 0.9336 -0.1537 0.2466 0.049 Uiso 1 1 d R . .
H8B H 0.9447 -0.2101 0.2141 0.049 Uiso 1 1 d R . .
C9 C 1.0226(2) -0.15208(12) 0.0977(2) 0.0392(6) Uani 1 1 d . . .
H9A H 1.0453 -0.1223 0.1452 0.047 Uiso 1 1 d R . .
H9B H 1.0573 -0.1838 0.1178 0.047 Uiso 1 1 d R . .
C10 C 1.0323(2) -0.13357(11) -0.0070(2) 0.0353(6) Uani 1 1 d . . .
H10A H 1.1000 -0.1270 -0.0043 0.042 Uiso 1 1 d R . .
H10B H 0.9943 -0.1006 -0.0172 0.042 Uiso 1 1 d R . .
C11 C 1.0471(2) -0.22436(11) -0.0668(2) 0.0395(6) Uani 1 1 d . . .
H11A H 1.0308 -0.2392 -0.0058 0.047 Uiso 1 1 d R . .
H11B H 1.1119 -0.2203 -0.0576 0.047 Uiso 1 1 d R . .
C12 C 1.0210(2) -0.26661(11) -0.1481(2) 0.0393(6) Uani 1 1 d . . .
H12A H 1.0416 -0.2581 -0.2148 0.047 Uiso 1 1 d R . .
H12B H 1.0485 -0.2996 -0.1157 0.047 Uiso 1 1 d R . .
C13 C 0.5627(2) -0.33438(10) -0.02017(19) 0.0330(5) Uani 1 1 d . . .
H13A H 0.5425 -0.3671 0.0150 0.040 Uiso 1 1 d R . .
H13B H 0.5672 -0.3457 -0.0868 0.040 Uiso 1 1 d R . .
C14 C 0.48130(18) -0.29198(10) -0.02069(17) 0.0276(5) Uani 1 1 d . . .
C15 C 0.48425(17) -0.24466(9) -0.07664(17) 0.0252(4) Uani 1 1 d . . .
H15 H 0.5383 -0.2417 -0.1095 0.030 Uiso 1 1 d R . .
C16 C 0.41118(17) -0.20497(9) -0.07961(16) 0.0241(4) Uani 1 1 d . . .
C17 C 0.33384(18) -0.21177(11) -0.02389(18) 0.0298(5) Uani 1 1 d . . .
H17 H 0.2893 -0.1878 -0.0245 0.036 Uiso 1 1 d R . .
C18 C 0.33043(19) -0.25897(11) 0.03035(19) 0.0330(5) Uani 1 1 d . . .
H18 H 0.2754 -0.2663 0.0663 0.040 Uiso 1 1 d R . .
C19 C 0.4030(2) -0.29940(11) 0.03203(19) 0.0313(5) Uani 1 1 d . . .
H19 H 0.3980 -0.3311 0.0724 0.038 Uiso 1 1 d R . .
C20 C 0.35216(17) -0.11743(10) -0.16465(17) 0.0255(5) Uani 1 1 d . . .
C21 C 0.38735(17) -0.07291(9) -0.22552(17) 0.0244(4) Uani 1 1 d . . .
C22 C 0.31456(18) -0.04002(10) -0.28273(17) 0.0272(5) Uani 1 1 d . . .
H22 H 0.2483 -0.0455 -0.2857 0.033 Uiso 1 1 d R . .
C23 C 0.34077(19) 0.00308(10) -0.33964(18) 0.0284(5) Uani 1 1 d . . .
C24 C 0.44309(19) 0.01253(10) -0.33661(19) 0.0305(5) Uani 1 1 d . . .
H24 H 0.4664 0.0407 -0.3721 0.037 Uiso 1 1 d R . .
C25 C 0.51736(18) -0.01984(9) -0.27902(18) 0.0280(5) Uani 1 1 d . . .
C26 C 0.48952(17) -0.06254(9) -0.22314(17) 0.0244(4) Uani 1 1 d . . .
H26 H 0.5387 -0.0809 -0.1807 0.029 Uiso 1 1 d R . .
C27 C 0.6261(2) -0.00441(10) -0.2742(2) 0.0324(5) Uani 1 1 d . . .
C28 C 0.79878(18) -0.04452(10) -0.24193(19) 0.0292(5) Uani 1 1 d . . .
C29 C 0.84902(18) -0.09428(10) -0.22734(18) 0.0281(5) Uani 1 1 d . . .
H29 H 0.8135 -0.1265 -0.2267 0.034 Uiso 1 1 d R . .
C30 C 0.95436(18) -0.09690(10) -0.20748(18) 0.0297(5) Uani 1 1 d . . .
C31 C 1.0094(2) -0.04900(11) -0.2056(2) 0.0375(6) Uani 1 1 d . . .
H31 H 1.0812 -0.0511 -0.1949 0.045 Uiso 1 1 d R . .
C32 C 0.9592(2) 0.00037(12) -0.2209(2) 0.0417(6) Uani 1 1 d . . .
H32 H 0.9977 0.0346 -0.2233 0.050 Uiso 1 1 d R . .
C33 C 0.8546(2) 0.00311(10) -0.2380(2) 0.0352(6) Uani 1 1 d . . .
H33 H 0.8212 0.0364 -0.2480 0.042 Uiso 1 1 d R . .
C34 C 1.00595(18) -0.15065(10) -0.1850(2) 0.0311(5) Uani 1 1 d . . .
H34A H 1.0736 -0.1476 -0.1845 0.037 Uiso 1 1 d R . .
H34B H 0.9760 -0.1783 -0.2361 0.037 Uiso 1 1 d R . .
C35 C 0.2601(2) 0.03886(11) -0.4035(2) 0.0353(6) Uani 1 1 d . . .
C36 C 0.1716(3) 0.04835(15) -0.3498(3) 0.0572(9) Uani 1 1 d . . .
H36A H 0.1415 0.0135 -0.3373 0.086 Uiso 1 1 calc R . .
H36B H 0.1207 0.0709 -0.3919 0.086 Uiso 1 1 calc R . .
H36C H 0.1958 0.0667 -0.2858 0.086 Uiso 1 1 calc R . .
C37 C 0.3019(3) 0.09415(18) -0.4217(5) 0.101(2) Uani 1 1 d . . .
H37A H 0.3590 0.0900 -0.4566 0.151 Uiso 1 1 calc R . .
H37B H 0.3247 0.1124 -0.3573 0.151 Uiso 1 1 calc R . .
H37C H 0.2490 0.1159 -0.4631 0.151 Uiso 1 1 calc R . .
C38 C 0.2188(5) 0.0104(2) -0.5012(3) 0.107(2) Uani 1 1 d . . .
H38A H 0.2738 0.0036 -0.5379 0.160 Uiso 1 1 calc R . .
H38B H 0.1674 0.0332 -0.5420 0.160 Uiso 1 1 calc R . .
H38C H 0.1884 -0.0242 -0.4871 0.160 Uiso 1 1 calc R . .
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
O1S K1 O2 138.42(8) . . ?
O1S K1 O1 148.88(8) . . ?
O2 K1 O1 55.99(5) . . ?
O1S K1 O3 74.27(7) . . ?
O2 K1 O3 109.02(6) . . ?
O1 K1 O3 133.13(6) . . ?
O1S K1 O4 76.89(7) . . ?
O2 K1 O4 141.79(6) . . ?
O1 K1 O4 103.22(6) . . ?
O3 K1 O4 59.21(6) . . ?
O1S K1 N1 102.36(9) . . ?
O2 K1 N1 112.02(6) . . ?
O1 K1 N1 56.04(5) . . ?
O3 K1 N1 115.42(6) . . ?
O4 K1 N1 57.48(6) . . ?
O1S K1 N2 108.01(9) . . ?
O2 K1 N2 53.69(5) . . ?
O1 K1 N2 101.16(5) . . ?
O3 K1 N2 56.47(6) . . ?
O4 K1 N2 110.19(6) . . ?
N1 K1 N2 143.36(6) . . ?
O1S K1 I1 73.88(5) . . ?
O2 K1 I1 74.37(4) . . ?
O1 K1 I1 90.33(4) . . ?
O3 K1 I1 131.28(4) . . ?
O4 K1 I1 142.39(4) . . ?
N1 K1 I1 106.75(4) . . ?
N2 K1 I1 101.06(4) . . ?
C11 N1 C10 109.5(2) . . ?
C11 N1 C34 110.5(2) . . ?
C10 N1 C34 109.2(2) . . ?
C11 N1 K1 97.52(15) . . ?
C10 N1 K1 110.57(15) . . ?
C34 N1 K1 118.87(14) . . ?
C12 O1 C1 112.0(2) . . ?
C12 O1 K1 122.95(15) . . ?
C1 O1 K1 123.45(15) . . ?
O1 C1 C2 107.2(2) . . ?
C1S O1S K1 136.3(3) . . ?
O2S C1S O1S 127.2(7) . . ?
O2S C1S C2S 107.2(5) . . ?
O1S C1S C2S 125.6(5) . . ?
C3 O2 C2 113.55(19) . . ?
C3 O2 K1 121.29(16) . . ?
C2 O2 K1 111.79(14) . . ?
C5 N2 C13 109.3(2) . . ?
C5 N2 C4 109.2(2) . . ?
C13 N2 C4 112.2(2) . . ?
C5 N2 K1 108.98(16) . . ?
C13 N2 K1 124.81(14) . . ?
C4 N2 K1 90.44(16) . . ?
O2 C2 C1 111.7(2) . . ?
C1S O2S C3S 113.1(4) . . ?
C6 O3 C7 113.1(2) . . ?
C6 O3 K1 112.71(15) . . ?
C7 O3 K1 113.47(17) . . ?
C20 N3 C16 128.6(2) . . ?
O2 C3 C4 108.5(2) . . ?
C4S C3S O2S 108.0(4) . . ?
C27 N4 C28 128.1(2) . . ?
C9 O4 C8 110.7(2) . . ?
C9 O4 K1 121.66(15) . . ?
C8 O4 K1 114.88(16) . . ?
N2 C4 C3 113.7(2) . . ?
N2 C5 C6 114.6(2) . . ?
O3 C6 C5 108.6(2) . . ?
O3 C7 C8 114.2(2) . . ?
O4 C8 C7 109.1(2) . . ?
O4 C9 C10 110.0(2) . . ?
N1 C10 C9 113.9(2) . . ?
N1 C11 C12 114.9(2) . . ?
O1 C12 C11 108.5(2) . . ?
N2 C13 C14 111.9(2) . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 C13 121.6(2) . . ?
C15 C14 C13 119.1(2) . . ?
C16 C15 C14 121.1(2) . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 N3 117.1(2) . . ?
C17 C16 N3 123.3(2) . . ?
C18 C17 C16 119.2(2) . . ?
C17 C18 C19 121.3(2) . . ?
C14 C19 C18 119.6(2) . . ?
O5 C20 N3 123.9(2) . . ?
O5 C20 C21 121.3(2) . . ?
N3 C20 C21 114.8(2) . . ?
C22 C21 C26 119.7(2) . . ?
C22 C21 C20 118.1(2) . . ?
C26 C21 C20 122.1(2) . . ?
C21 C22 C23 121.8(2) . . ?
C24 C23 C22 117.5(2) . . ?
C24 C23 C35 120.9(2) . . ?
C22 C23 C35 121.6(2) . . ?
C23 C24 C25 121.5(2) . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 C27 121.9(2) . . ?
C24 C25 C27 118.0(2) . . ?
C25 C26 C21 119.4(2) . . ?
O6 C27 N4 124.1(2) . . ?
O6 C27 C25 121.1(2) . . ?
N4 C27 C25 114.7(2) . . ?
C33 C28 C29 119.5(2) . . ?
C33 C28 N4 124.0(2) . . ?
C29 C28 N4 116.4(2) . . ?
C30 C29 C28 121.1(2) . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 C34 121.4(2) . . ?
C29 C30 C34 119.7(2) . . ?
C32 C31 C30 120.0(2) . . ?
C33 C32 C31 121.2(3) . . ?
C32 C33 C28 119.4(2) . . ?
N1 C34 C30 112.5(2) . . ?
C38 C35 C37 111.4(4) . . ?
C38 C35 C36 107.2(3) . . ?
C37 C35 C36 106.7(3) . . ?
C38 C35 C23 109.5(2) . . ?
C37 C35 C23 111.3(2) . . ?
C36 C35 C23 110.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 K1 3.7979(6) . ?
K1 O1S 2.842(3) . ?
K1 O2 2.8620(18) . ?
K1 O1 2.9107(18) . ?
K1 O3 2.913(2) . ?
K1 O4 2.9619(19) . ?
K1 N1 3.128(2) . ?
K1 N2 3.256(2) . ?
N1 C11 1.466(3) . ?
N1 C10 1.477(3) . ?
N1 C34 1.478(3) . ?
O1 C12 1.419(3) . ?
O1 C1 1.423(3) . ?
C1 C2 1.503(4) . ?
O1S C1S 1.254(6) . ?
C1S O2S 1.172(6) . ?
C1S C2S 1.560(8) . ?
O2 C3 1.421(3) . ?
O2 C2 1.428(3) . ?
N2 C5 1.463(3) . ?
N2 C13 1.465(3) . ?
N2 C4 1.479(3) . ?
O2S C3S 1.606(6) . ?
O3 C6 1.416(3) . ?
O3 C7 1.421(3) . ?
N3 C20 1.365(3) . ?
N3 C16 1.418(3) . ?
C3 C4 1.513(4) . ?
C3S C4S 1.431(7) . ?
N4 C27 1.355(3) . ?
N4 C28 1.413(3) . ?
O4 C9 1.416(3) . ?
O4 C8 1.433(3) . ?
O5 C20 1.221(3) . ?
C5 C6 1.505(4) . ?
O6 C27 1.221(3) . ?
C7 C8 1.491(5) . ?
C9 C10 1.520(4) . ?
C11 C12 1.511(4) . ?
C13 C14 1.514(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.397(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.383(4) . ?
C18 C19 1.394(4) . ?
C20 C21 1.502(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.391(4) . ?
C23 C35 1.537(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.389(3) . ?
C25 C27 1.503(3) . ?
C28 C33 1.391(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.396(3) . ?
C30 C31 1.393(4) . ?
C30 C34 1.502(3) . ?
C31 C32 1.390(4) . ?
C32 C33 1.386(4) . ?
C35 C38 1.511(5) . ?
C35 C37 1.514(5) . ?
C35 C36 1.524(4) . ?
