#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/62/4306296.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_4306296
loop_
_publ_author_name
'J. Jacob Morris'
'Bruce C. Noll'
'Kenneth W. Henderson'
_publ_contact_author_address
;University of Notre Dame
Department of Chemistry
Notre Dame, IN 46556-5670
;
_publ_contact_author_email       khenders@nd.edu
_publ_contact_author_fax         574.631.6652
_publ_contact_author_name        'Kenneth W. Henderson'
_publ_contact_author_phone       574.631.8025
_publ_section_title
;
High-Connectivity Networks and Hybrid Inorganic Rod Materials Built from
Potassium and Rubidium p-Halide-Substituted Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9583
_journal_page_last               9591
_journal_paper_doi               10.1021/ic801140u
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        synthesized
_chemical_formula_sum            'C10 H12 I K O3'
_chemical_formula_weight         346.20
_chemical_name_common
;
Potassium 4-I-phenoxide dioxane
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.706(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.2104(8)
_cell_length_b                   15.3230(12)
_cell_length_c                   22.0706(18)
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.924
_cell_measurement_theta_min      2.308
_cell_volume                     3683.3(5)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            162736
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+2.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                8741
_reflns_number_total             10342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801140u_si_001_2.cif
_cod_data_source_block           jjm99
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
K1 K 0.63180(4) 0.66970(3) 0.601809(19) 0.01597(8) Uani 1 1 d . . .
K2 K 0.39673(3) 0.58414(3) 0.449894(17) 0.01392(8) Uani 1 1 d . . .
K3 K 0.65090(3) 0.42738(3) 0.351858(17) 0.01370(8) Uani 1 1 d . . .
I1 I 0.286706(12) 1.074453(8) 0.530596(6) 0.02142(3) Uani 1 1 d . . .
I2 I -0.031631(12) 0.473115(10) 0.116279(6) 0.02764(4) Uani 1 1 d . . .
I3 I 1.070740(12) 0.687747(9) 0.391844(7) 0.02439(4) Uani 1 1 d . . .
O1 O 0.38663(12) 0.67484(8) 0.55917(6) 0.0157(3) Uani 1 1 d . . .
O2 O 0.42182(12) 0.48086(9) 0.34380(6) 0.0179(3) Uani 1 1 d . . .
O3 O 0.63294(11) 0.57179(8) 0.50099(6) 0.0160(3) Uani 1 1 d . . .
O4 O 0.88075(11) 0.70970(9) 0.63717(6) 0.0194(3) Uani 1 1 d . . .
O5 O 1.10637(11) 0.62701(9) 0.63756(6) 0.0183(3) Uani 1 1 d . . .
O6 O 0.38312(13) 0.72222(9) 0.36328(6) 0.0186(3) Uani 1 1 d . . .
O7 O 0.36699(12) 0.81702(9) 0.25111(6) 0.0188(3) Uani 1 1 d . . .
O8 O 0.68745(13) 0.52792(9) 0.25290(6) 0.0214(3) Uani 1 1 d . . .
O9 O 0.65917(13) 0.67926(9) 0.17762(7) 0.0261(3) Uani 1 1 d . . .
C1 C 0.36570(15) 0.75840(12) 0.55387(8) 0.0130(3) Uani 1 1 d . . .
C2 C 0.30076(16) 0.80411(12) 0.59198(8) 0.0156(4) Uani 1 1 d . . .
H2 H 0.2720 0.7727 0.6228 0.019 Uiso 1 1 calc R . .
C3 C 0.27804(17) 0.89278(13) 0.58574(9) 0.0170(4) Uani 1 1 d . . .
H3 H 0.2341 0.9213 0.6119 0.020 Uiso 1 1 calc R . .
C4 C 0.31959(17) 0.93986(12) 0.54121(9) 0.0150(4) Uani 1 1 d . . .
C5 C 0.38578(17) 0.89873(12) 0.50394(8) 0.0166(4) Uani 1 1 d . . .
H5 H 0.4153 0.9313 0.4739 0.020 Uiso 1 1 calc R . .
C6 C 0.40883(17) 0.81039(12) 0.51044(8) 0.0153(4) Uani 1 1 d . . .
H6 H 0.4554 0.7834 0.4848 0.018 Uiso 1 1 calc R . .
C7 C 0.32918(16) 0.47970(12) 0.29537(8) 0.0146(4) Uani 1 1 d . . .
C8 C 0.23124(17) 0.54004(12) 0.28821(9) 0.0173(4) Uani 1 1 d . . .
H8 H 0.2349 0.5837 0.3192 0.021 Uiso 1 1 calc R . .
C9 C 0.13050(18) 0.53800(13) 0.23801(9) 0.0195(4) Uani 1 1 d . . .
H9 H 0.0668 0.5798 0.2350 0.023 Uiso 1 1 calc R . .
C10 C 0.12229(17) 0.47536(13) 0.19223(8) 0.0174(4) Uani 1 1 d . . .
C11 C 0.21632(18) 0.41549(13) 0.19666(9) 0.0187(4) Uani 1 1 d . . .
H11 H 0.2115 0.3727 0.1650 0.022 Uiso 1 1 calc R . .
C12 C 0.31771(17) 0.41742(13) 0.24699(9) 0.0176(4) Uani 1 1 d . . .
H12 H 0.3812 0.3757 0.2490 0.021 Uiso 1 1 calc R . .
C13 C 0.72178(15) 0.59496(12) 0.47607(8) 0.0122(3) Uani 1 1 d . . .
C14 C 0.81132(16) 0.53523(12) 0.46559(8) 0.0136(3) Uani 1 1 d . . .
H14 H 0.8044 0.4755 0.4757 0.016 Uiso 1 1 calc R . .
C15 C 0.90817(16) 0.56116(12) 0.44118(8) 0.0140(3) Uani 1 1 d . . .
H15 H 0.9665 0.5194 0.4346 0.017 Uiso 1 1 calc R . .
C16 C 0.92043(16) 0.64805(12) 0.42625(8) 0.0145(4) Uani 1 1 d . . .
C17 C 0.83430(17) 0.70855(12) 0.43436(8) 0.0158(4) Uani 1 1 d . . .
H17 H 0.8420 0.7679 0.4235 0.019 Uiso 1 1 calc R . .
C18 C 0.73689(17) 0.68227(12) 0.45830(9) 0.0154(4) Uani 1 1 d . . .
H18 H 0.6777 0.7245 0.4630 0.019 Uiso 1 1 calc R . .
C19 C 0.96515(18) 0.74610(13) 0.60448(9) 0.0201(4) Uani 1 1 d . . .
H19A H 1.0210 0.7874 0.6320 0.024 Uiso 1 1 calc R . .
H19B H 0.9195 0.7786 0.5675 0.024 Uiso 1 1 calc R . .
C20 C 1.03854(18) 0.67431(13) 0.58442(9) 0.0193(4) Uani 1 1 d . . .
H20A H 0.9826 0.6340 0.5561 0.023 Uiso 1 1 calc R . .
H20B H 1.0960 0.6995 0.5613 0.023 Uiso 1 1 calc R . .
C21 C 1.02323(17) 0.59170(13) 0.67117(9) 0.0179(4) Uani 1 1 d . . .
H21A H 1.0702 0.5608 0.7087 0.022 Uiso 1 1 calc R . .
H21B H 0.9686 0.5488 0.6446 0.022 Uiso 1 1 calc R . .
C22 C 0.94718(17) 0.66240(13) 0.69044(9) 0.0186(4) Uani 1 1 d . . .
H22A H 0.8887 0.6362 0.7126 0.022 Uiso 1 1 calc R . .
H22B H 1.0013 0.7029 0.7195 0.022 Uiso 1 1 calc R . .
C23 C 0.33993(18) 0.81017(12) 0.35603(9) 0.0175(4) Uani 1 1 d . . .
H23A H 0.4095 0.8507 0.3708 0.021 Uiso 1 1 calc R . .
H23B H 0.2796 0.8197 0.3816 0.021 Uiso 1 1 calc R . .
C24 C 0.28072(17) 0.82878(13) 0.28864(9) 0.0201(4) Uani 1 1 d . . .
H24A H 0.2101 0.7891 0.2741 0.024 Uiso 1 1 calc R . .
H24B H 0.2497 0.8895 0.2844 0.024 Uiso 1 1 calc R . .
C25 C 0.4113(2) 0.72919(13) 0.25763(9) 0.0218(4) Uani 1 1 d . . .
H25A H 0.4733 0.7212 0.2327 0.026 Uiso 1 1 calc R . .
H25B H 0.3425 0.6886 0.2413 0.026 Uiso 1 1 calc R . .
C26 C 0.46837(19) 0.70785(14) 0.32521(9) 0.0219(4) Uani 1 1 d . . .
H26A H 0.4950 0.6461 0.3287 0.026 Uiso 1 1 calc R . .
H26B H 0.5419 0.7448 0.3403 0.026 Uiso 1 1 calc R . .
C27 C 0.57971(18) 0.54228(13) 0.20406(9) 0.0199(4) Uani 1 1 d . . .
H27A H 0.5166 0.5720 0.2213 0.024 Uiso 1 1 calc R . .
H27B H 0.5458 0.4855 0.1867 0.024 Uiso 1 1 calc R . .
C28 C 0.60895(18) 0.59688(14) 0.15319(9) 0.0229(4) Uani 1 1 d . . .
H28A H 0.6688 0.5658 0.1344 0.028 Uiso 1 1 calc R . .
H28B H 0.5333 0.6066 0.1201 0.028 Uiso 1 1 calc R . .
C29 C 0.76838(18) 0.66450(14) 0.22473(10) 0.0244(4) Uani 1 1 d . . .
H29A H 0.8032 0.7211 0.2420 0.029 Uiso 1 1 calc R . .
H29B H 0.8299 0.6349 0.2063 0.029 Uiso 1 1 calc R . .
C30 C 0.74206(19) 0.60921(13) 0.27610(9) 0.0218(4) Uani 1 1 d . . .
H30A H 0.8195 0.5980 0.3076 0.026 Uiso 1 1 calc R . .
H30B H 0.6860 0.6411 0.2968 0.026 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'
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
O3 K1 O1 86.07(4) . . ?
O3 K1 O2 86.39(4) . 3_666 ?
O1 K1 O2 82.27(4) . 3_666 ?
O3 K1 O4 98.86(4) . . ?
O1 K1 O4 165.14(4) . . ?
O2 K1 O4 111.91(4) 3_666 . ?
O3 K1 O9 157.74(5) . 4_576 ?
O1 K1 O9 98.15(4) . 4_576 ?
O2 K1 O9 115.80(5) 3_666 4_576 ?
O4 K1 O9 72.12(4) . 4_576 ?
O3 K1 C7 99.34(5) . 3_666 ?
O1 K1 C7 103.14(4) . 3_666 ?
O2 K1 C7 23.94(4) 3_666 3_666 ?
O4 K1 C7 89.95(4) . 3_666 ?
O9 K1 C7 100.93(5) 4_576 3_666 ?
O3 K1 C12 122.91(4) . 3_666 ?
O1 K1 C12 105.37(4) . 3_666 ?
O2 K1 C12 42.66(4) 3_666 3_666 ?
O4 K1 C12 83.81(4) . 3_666 ?
O9 K1 C12 77.21(5) 4_576 3_666 ?
C7 K1 C12 23.74(5) 3_666 3_666 ?
O3 K1 K3 99.78(3) . 3_666 ?
O1 K1 K3 42.84(3) . 3_666 ?
O2 K1 K3 43.69(3) 3_666 3_666 ?
O4 K1 K3 147.60(3) . 3_666 ?
O9 K1 K3 98.03(3) 4_576 3_666 ?
C7 K1 K3 61.00(3) 3_666 3_666 ?
C12 K1 K3 63.81(3) 3_666 3_666 ?
O3 K1 K2 40.96(3) . 3_666 ?
O1 K1 K2 85.61(3) . 3_666 ?
O2 K1 K2 45.66(3) 3_666 3_666 ?
O4 K1 K2 107.34(3) . 3_666 ?
O9 K1 K2 160.67(4) 4_576 3_666 ?
C7 K1 K2 59.83(3) 3_666 3_666 ?
C12 K1 K2 83.50(3) 3_666 3_666 ?
K3 K1 K2 71.850(11) 3_666 3_666 ?
O3 K2 O3 88.35(4) . 3_666 ?
O3 K2 O1 84.76(4) . . ?
O3 K2 O1 93.42(4) 3_666 . ?
O3 K2 O6 103.37(4) . . ?
O3 K2 O6 161.52(4) 3_666 . ?
O1 K2 O6 101.73(4) . . ?
O3 K2 O2 91.53(4) . . ?
O3 K2 O2 83.38(4) 3_666 . ?
O1 K2 O2 175.18(4) . . ?
O6 K2 O2 82.09(4) . . ?
O3 K2 K2 44.69(3) . 3_666 ?
O3 K2 K2 43.66(3) 3_666 3_666 ?
O1 K2 K2 88.80(3) . 3_666 ?
O6 K2 K2 145.79(3) . 3_666 ?
O2 K2 K2 86.40(3) . 3_666 ?
O3 K2 I3 159.75(3) . 1_455 ?
O3 K2 I3 107.39(3) 3_666 1_455 ?
O1 K2 I3 81.71(3) . 1_455 ?
O6 K2 I3 65.09(3) . 1_455 ?
O2 K2 I3 102.67(3) . 1_455 ?
K2 K2 I3 149.113(17) 3_666 1_455 ?
O3 K2 K1 93.22(3) . 3_666 ?
O3 K2 K1 41.13(3) 3_666 3_666 ?
O1 K2 K1 134.54(3) . 3_666 ?
O6 K2 K1 122.69(3) . 3_666 ?
O2 K2 K1 42.47(3) . 3_666 ?
K2 K2 K1 60.579(12) 3_666 3_666 ?
I3 K2 K1 107.013(11) 1_455 3_666 ?
O3 K2 K3 85.42(3) . 3_666 ?
O3 K2 K3 61.33(3) 3_666 3_666 ?
O1 K2 K3 32.11(3) . 3_666 ?
O6 K2 K3 132.90(3) . 3_666 ?
O2 K2 K3 144.62(3) . 3_666 ?
K2 K2 K3 66.878(12) 3_666 3_666 ?
I3 K2 K3 90.996(10) 1_455 3_666 ?
K1 K2 K3 102.428(11) 3_666 3_666 ?
O1 K3 O2 84.86(4) 3_666 . ?
O1 K3 O8 176.78(4) 3_666 . ?
O2 K3 O8 95.53(4) . . ?
O1 K3 O7 104.69(4) 3_666 2_645 ?
O2 K3 O7 104.43(4) . 2_645 ?
O8 K3 O7 72.12(4) . 2_645 ?
O1 K3 O5 94.87(4) 3_666 3_766 ?
O2 K3 O5 178.89(4) . 3_766 ?
O8 K3 O5 84.80(4) . 3_766 ?
O7 K3 O5 76.68(4) 2_645 3_766 ?
O1 K3 K1 44.16(3) 3_666 3_666 ?
O2 K3 K1 45.17(3) . 3_666 ?
O8 K3 K1 134.91(3) . 3_666 ?
O7 K3 K1 94.42(3) 2_645 3_666 ?
O5 K3 K1 134.97(3) 3_766 3_666 ?
O1 K3 K2 34.71(3) 3_666 3_666 ?
O2 K3 K2 75.17(3) . 3_666 ?
O8 K3 K2 148.44(3) . 3_666 ?
O7 K3 K2 139.20(3) 2_645 3_666 ?
O5 K3 K2 104.00(3) 3_766 3_666 ?
K1 K3 K2 55.700(9) 3_666 3_666 ?
C16 I3 K2 122.18(5) . 1_655 ?
C1 O1 K3 126.67(11) . 3_666 ?
C1 O1 K1 102.00(10) . . ?
K3 O1 K1 93.01(4) 3_666 . ?
C1 O1 K2 116.90(11) . . ?
K3 O1 K2 113.18(5) 3_666 . ?
K1 O1 K2 92.30(4) . . ?
C7 O2 K3 128.31(11) . . ?
C7 O2 K1 97.67(11) . 3_666 ?
K3 O2 K1 91.14(4) . 3_666 ?
C7 O2 K2 117.40(11) . . ?
K3 O2 K2 113.05(4) . . ?
K1 O2 K2 91.87(4) 3_666 . ?
C13 O3 K2 126.56(11) . . ?
C13 O3 K2 126.73(11) . 3_666 ?
K2 O3 K2 91.65(4) . 3_666 ?
C13 O3 K1 110.70(10) . . ?
K2 O3 K1 96.50(4) . . ?
K2 O3 K1 97.91(4) 3_666 . ?
C22 O4 C19 109.51(14) . . ?
C22 O4 K1 114.27(11) . . ?
C19 O4 K1 133.09(11) . . ?
C21 O5 C20 109.35(14) . . ?
C21 O5 K3 125.76(11) . 3_766 ?
C20 O5 K3 122.33(10) . 3_766 ?
C23 O6 C26 109.58(14) . . ?
C23 O6 K2 138.02(11) . . ?
C26 O6 K2 110.17(10) . . ?
C24 O7 C25 109.14(14) . . ?
C24 O7 K3 117.83(10) . 2_655 ?
C25 O7 K3 127.30(11) . 2_655 ?
C30 O8 C27 110.43(14) . . ?
C30 O8 K3 109.39(10) . . ?
C27 O8 K3 114.91(11) . . ?
C29 O9 C28 109.13(15) . . ?
C29 O9 K1 121.04(11) . 4_575 ?
C28 O9 K1 121.30(11) . 4_575 ?
O1 C1 C6 122.05(16) . . ?
O1 C1 C2 122.58(16) . . ?
C6 C1 C2 115.36(16) . . ?
C3 C2 C1 122.24(17) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 119.80(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.16(17) . . ?
C5 C4 I1 119.09(14) . . ?
C3 C4 I1 120.74(13) . . ?
C6 C5 C4 119.93(17) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 122.46(17) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
O2 C7 C12 122.75(17) . . ?
O2 C7 C8 121.96(17) . . ?
C12 C7 C8 115.28(17) . . ?
O2 C7 K1 58.39(9) . 3_666 ?
C12 C7 K1 91.47(11) . 3_666 ?
C8 C7 K1 121.46(12) . 3_666 ?
C9 C8 C7 122.64(18) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C10 C9 C8 120.16(18) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.45(17) . . ?
C9 C10 I2 119.65(14) . . ?
C11 C10 I2 120.90(14) . . ?
C10 C11 C12 120.55(18) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 121.92(17) . . ?
C11 C12 K1 131.97(13) . 3_666 ?
C7 C12 K1 64.79(10) . 3_666 ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
K1 C12 H12 75.5 3_666 . ?
O3 C13 C18 122.07(16) . . ?
O3 C13 C14 122.51(16) . . ?
C18 C13 C14 115.41(16) . . ?
C15 C14 C13 122.07(17) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 120.06(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.15(17) . . ?
C17 C16 I3 119.95(14) . . ?
C15 C16 I3 119.89(13) . . ?
C16 C17 C18 119.65(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 122.61(17) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
O4 C19 C20 109.68(16) . . ?
O4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O5 C20 C19 110.51(15) . . ?
O5 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O5 C21 C22 110.99(16) . . ?
O5 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O5 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O4 C22 C21 110.65(15) . . ?
O4 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O6 C23 C24 110.35(15) . . ?
O6 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O6 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O7 C24 C23 110.43(15) . . ?
O7 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O7 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O7 C25 C26 110.99(16) . . ?
O7 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O7 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O6 C26 C25 111.14(16) . . ?
O6 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
O6 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O8 C27 C28 110.77(16) . . ?
O8 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O9 C28 C27 110.24(16) . . ?
O9 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O9 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O9 C29 C30 110.65(16) . . ?
O9 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O8 C30 C29 111.48(16) . . ?
O8 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O8 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
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 O3 2.6862(13) . ?
K1 O1 2.6870(13) . ?
K1 O2 2.7324(14) 3_666 ?
K1 O4 2.7824(14) . ?
K1 O9 2.8298(14) 4_576 ?
K1 C7 3.1798(18) 3_666 ?
K1 C12 3.5134(19) 3_666 ?
K1 K3 3.8519(6) 3_666 ?
K1 K2 4.0449(6) 3_666 ?
K2 O3 2.6276(13) . ?
K2 O3 2.6770(14) 3_666 ?
K2 O1 2.8090(13) . ?
K2 O6 2.8312(13) . ?
K2 O2 2.8945(14) . ?
K2 K2 3.8046(8) 3_666 ?
K2 I3 3.9113(5) 1_455 ?
K2 K1 4.0448(6) 3_666 ?
K2 K3 4.5351(6) 3_666 ?
K3 O1 2.6225(13) 3_666 ?
K3 O2 2.6612(13) . ?
K3 O8 2.7812(14) . ?
K3 O7 2.8014(13) 2_645 ?
K3 O5 2.8023(13) 3_766 ?
K3 K1 3.8519(6) 3_666 ?
K3 K2 4.5351(6) 3_666 ?
I1 C4 2.0984(18) . ?
I2 C10 2.1018(18) . ?
I3 C16 2.0957(18) . ?
I3 K2 3.9114(5) 1_655 ?
O1 C1 1.302(2) . ?
O1 K3 2.6225(13) 3_666 ?
O2 C7 1.302(2) . ?
O2 K1 2.7324(14) 3_666 ?
O3 C13 1.296(2) . ?
O3 K2 2.6769(13) 3_666 ?
O4 C22 1.431(2) . ?
O4 C19 1.432(2) . ?
O5 C21 1.428(2) . ?
O5 C20 1.434(2) . ?
O5 K3 2.8023(13) 3_766 ?
O6 C23 1.428(2) . ?
O6 C26 1.431(2) . ?
O7 C24 1.426(2) . ?
O7 C25 1.430(2) . ?
O7 K3 2.8015(13) 2_655 ?
O8 C30 1.428(2) . ?
O8 C27 1.433(2) . ?
O9 C29 1.424(2) . ?
O9 C28 1.434(3) . ?
O9 K1 2.8298(14) 4_575 ?
C1 C6 1.417(3) . ?
C1 C2 1.421(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.415(3) . ?
C7 C8 1.415(3) . ?
C7 K1 3.1798(18) 3_666 ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 K1 3.5134(19) 3_666 ?
C12 H12 0.9500 . ?
C13 C18 1.416(3) . ?
C13 C14 1.417(2) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.502(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.501(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.505(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.497(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.500(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
