#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314050.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_4314050
loop_
_publ_author_name
'Timothy J. Boyle'
'Nicholas L. Andrews'
'Mark A. Rodriguez'
'Charles Campana'
'Timothy Yiu'
_publ_section_title
;
 Structural Variations of Potassium Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5357
_journal_page_last               5366
_journal_paper_doi               10.1021/ic034222k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C28 H35 K3 O4'
_chemical_formula_weight         552.86
_chemical_name_common            K3(DMP)3(THF)
_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                71.754(4)
_cell_angle_beta                 62.253(4)
_cell_angle_gamma                74.888(4)
_cell_formula_units_Z            2
_cell_length_a                   11.738(3)
_cell_length_b                   11.887(3)
_cell_length_c                   11.985(3)
_cell_measurement_temperature    168(2)
_cell_volume                     1392.4(6)
_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      168(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11316
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   'SADABS (V2.03)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .13
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0430
_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)+(0.0433P)²+0.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                4192
_reflns_number_total             5642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034222ksi20030227_032620_07.cif
_cod_data_source_block           na083s
_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314050
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
K1 K 0.18338(5) 0.84049(5) 0.30467(5) 0.02789(14) Uani 1 1 d . . .
K2 K -0.08445(5) 0.70981(5) 0.39769(5) 0.02625(14) Uani 1 1 d . . .
K3 K -0.06468(5) 1.05174(5) 0.21991(5) 0.02985(15) Uani 1 1 d . . .
O1 O 0.13903(16) 0.62075(14) 0.40778(16) 0.0286(4) Uani 1 1 d . . .
O2 O -0.08334(16) 0.91636(14) 0.44363(15) 0.0256(4) Uani 1 1 d . . .
O3 O 0.03558(16) 0.85033(15) 0.15950(15) 0.0276(4) Uani 1 1 d . . .
O4 O 0.43303(18) 0.74795(18) 0.15655(19) 0.0436(5) Uani 1 1 d . . .
C1 C 0.2172(2) 0.5195(2) 0.4058(2) 0.0246(5) Uani 1 1 d . . .
C2 C 0.2295(2) 0.4417(2) 0.3299(2) 0.0245(5) Uani 1 1 d . . .
C3 C 0.3126(2) 0.3347(2) 0.3285(2) 0.0288(6) Uani 1 1 d . . .
H3 H 0.3214 0.2852 0.2754 0.035 Uiso 1 1 calc R . .
C4 C 0.3834(2) 0.2982(2) 0.4028(3) 0.0316(6) Uani 1 1 d . . .
H4 H 0.4381 0.2235 0.4028 0.038 Uiso 1 1 calc R . .
C5 C 0.3724(2) 0.3729(2) 0.4770(2) 0.0312(6) Uani 1 1 d . . .
H5 H 0.4212 0.3490 0.5274 0.037 Uiso 1 1 calc R . .
C6 C 0.2919(2) 0.4820(2) 0.4796(2) 0.0274(5) Uani 1 1 d . . .
C7 C 0.1482(3) 0.4779(3) 0.2542(3) 0.0350(6) Uani 1 1 d . . .
H7A H 0.052(3) 0.478(2) 0.313(3) 0.041(8) Uiso 1 1 d . . .
H7B H 0.168(3) 0.425(3) 0.202(3) 0.047(9) Uiso 1 1 d . . .
H7C H 0.164(3) 0.560(3) 0.194(3) 0.052(9) Uiso 1 1 d . . .
C8 C 0.2837(3) 0.5626(3) 0.5587(3) 0.0387(7) Uani 1 1 d . . .
H8A H 0.195(3) 0.572(3) 0.631(3) 0.051(9) Uiso 1 1 d . . .
H8B H 0.305(3) 0.641(3) 0.504(3) 0.052(9) Uiso 1 1 d . . .
H8C H 0.344(3) 0.531(3) 0.601(3) 0.049(9) Uiso 1 1 d . . .
C9 C -0.1609(2) 0.9220(2) 0.5638(2) 0.0229(5) Uani 1 1 d . . .
C10 C -0.1203(2) 0.8635(2) 0.6651(2) 0.0248(5) Uani 1 1 d . . .
C11 C -0.2062(3) 0.8653(2) 0.7934(2) 0.0292(6) Uani 1 1 d . . .
H11 H -0.1778 0.8250 0.8600 0.035 Uiso 1 1 calc R . .
C12 C -0.3323(3) 0.9247(2) 0.8261(3) 0.0353(6) Uani 1 1 d . . .
H12 H -0.3900 0.9247 0.9139 0.042 Uiso 1 1 calc R . .
C13 C -0.3718(3) 0.9837(2) 0.7285(3) 0.0331(6) Uani 1 1 d . . .
H13 H -0.4576 1.0252 0.7501 0.040 Uiso 1 1 calc R . .
C14 C -0.2896(2) 0.9843(2) 0.5988(2) 0.0278(6) Uani 1 1 d . . .
C15 C 0.0136(3) 0.7953(2) 0.6314(3) 0.0292(6) Uani 1 1 d . . .
H15A H 0.026(3) 0.733(2) 0.585(3) 0.035(7) Uiso 1 1 d . . .
H15B H 0.028(3) 0.753(2) 0.712(3) 0.035(7) Uiso 1 1 d . . .
H15C H 0.077(3) 0.847(2) 0.579(3) 0.030(7) Uiso 1 1 d . . .
C16 C -0.3379(3) 1.0453(3) 0.4957(3) 0.0382(7) Uani 1 1 d . . .
H16A H -0.321(3) 0.990(3) 0.439(3) 0.044(8) Uiso 1 1 d . . .
H16B H -0.299(3) 1.114(3) 0.440(3) 0.039(8) Uiso 1 1 d . . .
H16C H -0.427(3) 1.076(3) 0.530(3) 0.055(9) Uiso 1 1 d . . .
C17 C 0.0979(2) 0.8118(2) 0.0525(2) 0.0237(5) Uani 1 1 d . . .
C18 C 0.2169(2) 0.8524(2) -0.0447(2) 0.0282(6) Uani 1 1 d . . .
C19 C 0.2894(3) 0.8015(3) -0.1510(3) 0.0377(7) Uani 1 1 d . . .
H19 H 0.3706 0.8275 -0.2123 0.045 Uiso 1 1 calc R . .
C20 C 0.2473(3) 0.7145(2) -0.1704(3) 0.0416(7) Uani 1 1 d . . .
H20 H 0.2993 0.6789 -0.2426 0.050 Uiso 1 1 calc R . .
C21 C 0.1272(3) 0.6801(2) -0.0820(3) 0.0403(7) Uani 1 1 d . . .
H21 H 0.0958 0.6222 -0.0962 0.048 Uiso 1 1 calc R . .
C22 C 0.0507(3) 0.7277(2) 0.0274(2) 0.0310(6) Uani 1 1 d . . .
C23 C 0.2644(3) 0.9510(3) -0.0308(3) 0.0403(7) Uani 1 1 d . . .
H23A H 0.312(4) 0.920(3) 0.025(4) 0.078(12) Uiso 1 1 d . . .
H23B H 0.201(4) 1.009(3) -0.004(3) 0.067(12) Uiso 1 1 d . . .
H23C H 0.328(3) 0.993(3) -0.109(3) 0.059(10) Uiso 1 1 d . . .
C24 C -0.0786(3) 0.6885(3) 0.1200(3) 0.0458(8) Uani 1 1 d . . .
H24A H -0.079(3) 0.626(3) 0.197(3) 0.061(10) Uiso 1 1 d . . .
H24B H -0.144(3) 0.751(3) 0.162(3) 0.039(8) Uiso 1 1 d . . .
H24C H -0.113(3) 0.658(3) 0.076(3) 0.068(11) Uiso 1 1 d . . .
C25 C 0.4458(3) 0.6710(3) 0.0792(3) 0.0442(7) Uani 1 1 d . . .
H25A H 0.4736 0.7140 -0.0126 0.053 Uiso 1 1 calc R . .
H25B H 0.3617 0.6432 0.1089 0.053 Uiso 1 1 calc R . .
C26 C 0.5463(3) 0.5666(3) 0.0942(4) 0.0611(10) Uani 1 1 d . . .
H26A H 0.5053 0.4991 0.1638 0.073 Uiso 1 1 calc R . .
H26B H 0.5990 0.5390 0.0125 0.073 Uiso 1 1 calc R . .
C27 C 0.6246(4) 0.6139(3) 0.1274(5) 0.0795(14) Uani 1 1 d . . .
H27A H 0.6995 0.6452 0.0486 0.095 Uiso 1 1 calc R . .
H27B H 0.6579 0.5509 0.1860 0.095 Uiso 1 1 calc R . .
C28 C 0.5382(3) 0.7122(3) 0.1932(4) 0.0546(9) Uani 1 1 d . . .
H28A H 0.5060 0.6835 0.2883 0.065 Uiso 1 1 calc R . .
H28B H 0.5863 0.7803 0.1659 0.065 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'
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
O1 K1 O4 86.39(6) . . ?
O1 K1 O2 89.03(5) . . ?
O4 K1 O2 172.27(6) . . ?
O1 K1 O3 86.19(5) . . ?
O4 K1 O3 103.84(6) . . ?
O2 K1 O3 69.60(5) . . ?
O1 K1 C13 139.61(7) . 2_576 ?
O4 K1 C13 74.09(6) . 2_576 ?
O2 K1 C13 113.24(6) . 2_576 ?
O3 K1 C13 132.30(6) . 2_576 ?
O1 K1 C12 161.04(7) . 2_576 ?
O4 K1 C12 77.98(7) . 2_576 ?
O2 K1 C12 107.61(6) . 2_576 ?
O3 K1 C12 107.79(6) . 2_576 ?
C13 K1 C12 24.52(7) 2_576 2_576 ?
O1 K1 C11 172.29(6) . 2_576 ?
O4 K1 C11 100.81(6) . 2_576 ?
O2 K1 C11 84.10(6) . 2_576 ?
O3 K1 C11 94.65(6) . 2_576 ?
C13 K1 C11 42.19(7) 2_576 2_576 ?
C12 K1 C11 24.18(7) 2_576 2_576 ?
O1 K1 C14 128.86(6) . 2_576 ?
O4 K1 C14 92.86(6) . 2_576 ?
O2 K1 C14 94.87(6) . 2_576 ?
O3 K1 C14 142.42(6) . 2_576 ?
C13 K1 C14 24.21(6) 2_576 2_576 ?
C12 K1 C14 42.84(7) 2_576 2_576 ?
C11 K1 C14 48.71(6) 2_576 2_576 ?
O1 K1 C15 68.68(6) . . ?
O4 K1 C15 130.43(6) . . ?
O2 K1 C15 52.79(6) . . ?
O3 K1 C15 115.81(6) . . ?
C13 K1 C15 97.57(7) 2_576 . ?
C12 K1 C15 113.97(7) 2_576 . ?
C11 K1 C15 104.20(6) 2_576 . ?
C14 K1 C15 73.70(7) 2_576 . ?
O1 K1 C10 149.10(6) . 2_576 ?
O4 K1 C10 119.44(6) . 2_576 ?
O2 K1 C10 66.91(5) . 2_576 ?
O3 K1 C10 102.05(5) . 2_576 ?
C13 K1 C10 48.52(6) 2_576 2_576 ?
C12 K1 C10 42.02(6) 2_576 2_576 ?
C11 K1 C10 23.37(6) 2_576 2_576 ?
C14 K1 C10 41.31(6) 2_576 2_576 ?
C15 K1 C10 81.07(6) . 2_576 ?
O1 K2 O2 91.96(5) . . ?
O1 K2 O3 90.50(5) . . ?
O2 K2 O3 74.99(5) . . ?
O1 K2 C2 91.31(6) . 2_566 ?
O2 K2 C2 103.68(6) . 2_566 ?
O3 K2 C2 177.79(6) . 2_566 ?
O1 K2 C3 111.27(7) . 2_566 ?
O2 K2 C3 86.43(6) . 2_566 ?
O3 K2 C3 151.97(6) . 2_566 ?
C2 K2 C3 25.82(6) 2_566 2_566 ?
O1 K2 C1 93.07(6) . 2_566 ?
O2 K2 C1 129.68(6) . 2_566 ?
O3 K2 C1 154.84(6) . 2_566 ?
C2 K2 C1 26.21(6) 2_566 2_566 ?
C3 K2 C1 45.56(6) 2_566 2_566 ?
O1 K2 C4 135.84(6) . 2_566 ?
O2 K2 C4 91.81(6) . 2_566 ?
O3 K2 C4 132.77(6) . 2_566 ?
C2 K2 C4 45.24(7) 2_566 2_566 ?
C3 K2 C4 25.36(7) 2_566 2_566 ?
C1 K2 C4 52.68(6) 2_566 2_566 ?
O1 K2 C5 137.35(6) . 2_566 ?
O2 K2 C5 114.69(6) . 2_566 ?
O3 K2 C5 127.10(6) . 2_566 ?
C2 K2 C5 51.70(7) 2_566 2_566 ?
C3 K2 C5 43.82(7) 2_566 2_566 ?
C1 K2 C5 44.29(6) 2_566 2_566 ?
C4 K2 C5 24.72(7) 2_566 2_566 ?
O1 K2 C6 114.91(6) . 2_566 ?
O2 K2 C6 135.40(6) . 2_566 ?
O3 K2 C6 135.10(6) . 2_566 ?
C2 K2 C6 44.85(6) 2_566 2_566 ?
C3 K2 C6 51.59(7) 2_566 2_566 ?
C1 K2 C6 25.35(6) 2_566 2_566 ?
C4 K2 C6 43.97(6) 2_566 2_566 ?
C5 K2 C6 24.50(6) 2_566 2_566 ?
O1 K2 C9 96.49(6) . . ?
O2 K2 C9 21.21(5) . . ?
O3 K2 C9 95.69(6) . . ?
C2 K2 C9 82.85(6) 2_566 . ?
C3 K2 C9 65.45(6) 2_566 . ?
C1 K2 C9 108.61(6) 2_566 . ?
C4 K2 C9 74.11(6) 2_566 . ?
C5 K2 C9 98.50(6) 2_566 . ?
C6 K2 C9 115.87(6) 2_566 . ?
O1 K2 C24 110.69(7) . . ?
O2 K2 C24 123.52(7) . . ?
O3 K2 C24 54.73(7) . . ?
C2 K2 C24 125.61(7) 2_566 . ?
C3 K2 C24 126.45(8) 2_566 . ?
C1 K2 C24 100.99(7) 2_566 . ?
C4 K2 C24 103.46(8) 2_566 . ?
C5 K2 C24 82.66(7) 2_566 . ?
C6 K2 C24 81.11(7) 2_566 . ?
C9 K2 C24 138.38(8) . . ?
O3 K3 O2 79.59(5) . . ?
O3 K3 C19 119.49(7) . 2_575 ?
O2 K3 C19 126.68(7) . 2_575 ?
O3 K3 C20 143.17(7) . 2_575 ?
O2 K3 C20 126.63(7) . 2_575 ?
C19 K3 C20 25.70(8) 2_575 2_575 ?
O3 K3 C18 97.77(6) . 2_575 ?
O2 K3 C18 141.59(7) . 2_575 ?
C19 K3 C18 25.76(7) 2_575 2_575 ?
C20 K3 C18 45.41(7) 2_575 2_575 ?
O3 K3 C21 138.18(7) . 2_575 ?
O2 K3 C21 142.23(6) . 2_575 ?
C19 K3 C21 44.61(8) 2_575 2_575 ?
C20 K3 C21 25.42(8) 2_575 2_575 ?
C18 K3 C21 51.99(7) 2_575 2_575 ?
O3 K3 C15 134.23(6) . 2_576 ?
O2 K3 C15 72.25(6) . 2_576 ?
C19 K3 C15 106.27(7) 2_575 2_576 ?
C20 K3 C15 82.02(8) 2_575 2_576 ?
C18 K3 C15 126.59(7) 2_575 2_576 ?
C21 K3 C15 76.86(7) 2_575 2_576 ?
O3 K3 C22 113.40(6) . 2_575 ?
O2 K3 C22 166.24(6) . 2_575 ?
C19 K3 C22 52.05(7) 2_575 2_575 ?
C20 K3 C22 44.85(7) 2_575 2_575 ?
C18 K3 C22 44.58(7) 2_575 2_575 ?
C21 K3 C22 25.07(7) 2_575 2_575 ?
C15 K3 C22 94.61(7) 2_576 2_575 ?
O3 K3 C17 95.56(6) . 2_575 ?
O2 K3 C17 165.84(6) . 2_575 ?
C19 K3 C17 44.76(6) 2_575 2_575 ?
C20 K3 C17 52.30(7) 2_575 2_575 ?
C18 K3 C17 25.31(6) 2_575 2_575 ?
C21 K3 C17 44.13(6) 2_575 2_575 ?
C15 K3 C17 119.19(7) 2_576 2_575 ?
C22 K3 C17 25.02(6) 2_575 2_575 ?
O3 K3 C16 114.69(7) . . ?
O2 K3 C16 55.39(6) . . ?
C19 K3 C16 72.00(7) 2_575 . ?
C20 K3 C16 73.96(8) 2_575 . ?
C18 K3 C16 93.25(7) 2_575 . ?
C21 K3 C16 97.16(8) 2_575 . ?
C15 K3 C16 77.26(8) 2_576 . ?
C22 K3 C16 118.71(7) 2_575 . ?
C17 K3 C16 116.55(7) 2_575 . ?
O3 K3 C11 99.39(6) . 2_576 ?
O2 K3 C11 84.99(6) . 2_576 ?
C19 K3 C11 131.83(8) 2_575 2_576 ?
C20 K3 C11 107.50(8) 2_575 2_576 ?
C18 K3 C11 132.69(7) 2_575 2_576 ?
C21 K3 C11 87.59(7) 2_575 2_576 ?
C15 K3 C11 43.84(6) 2_576 2_576 ?
C22 K3 C11 88.23(7) 2_575 2_576 ?
C17 K3 C11 109.01(6) 2_575 2_576 ?
C16 K3 C11 118.14(7) . 2_576 ?
O3 K3 C10 110.50(6) . 2_576 ?
O2 K3 C10 68.55(6) . 2_576 ?
C19 K3 C10 129.31(7) 2_575 2_576 ?
C20 K3 C10 103.83(7) 2_575 2_576 ?
C18 K3 C10 143.54(6) 2_575 2_576 ?
C21 K3 C10 91.73(7) 2_575 2_576 ?
C15 K3 C10 25.12(6) 2_576 2_576 ?
C22 K3 C10 101.34(6) 2_575 2_576 ?
C17 K3 C10 125.46(6) 2_575 2_576 ?
C16 K3 C10 95.22(7) . 2_576 ?
C11 K3 C10 22.96(6) 2_576 2_576 ?
C1 O1 K1 131.88(14) . . ?
C1 O1 K2 139.36(15) . . ?
K1 O1 K2 82.52(5) . . ?
C9 O2 K3 134.29(14) . . ?
C9 O2 K2 110.96(13) . . ?
K3 O2 K2 97.24(6) . . ?
C9 O2 K1 136.28(14) . . ?
K3 O2 K1 83.74(5) . . ?
K2 O2 K1 76.80(4) . . ?
C17 O3 K3 136.37(14) . . ?
C17 O3 K2 124.18(14) . . ?
K3 O3 K2 97.63(6) . . ?
C17 O3 K1 117.68(14) . . ?
K3 O3 K1 82.57(5) . . ?
K2 O3 K1 74.37(5) . . ?
C28 O4 C25 108.7(2) . . ?
C28 O4 K1 125.72(18) . . ?
C25 O4 K1 116.85(16) . . ?
O1 C1 C6 121.6(2) . . ?
O1 C1 C2 120.9(2) . . ?
C6 C1 C2 117.4(2) . . ?
O1 C1 K2 115.36(14) . 2_566 ?
C6 C1 K2 80.80(14) . 2_566 ?
C2 C1 K2 72.90(13) . 2_566 ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C7 121.2(2) . . ?
C1 C2 C7 118.3(2) . . ?
C3 C2 K2 78.05(14) . 2_566 ?
C1 C2 K2 80.89(13) . 2_566 ?
C7 C2 K2 110.61(16) . 2_566 ?
C2 C3 C4 121.6(2) . . ?
C2 C3 K2 76.13(14) . 2_566 ?
C4 C3 K2 80.94(15) . 2_566 ?
C5 C4 C3 118.6(2) . . ?
C5 C4 K2 80.60(15) . 2_566 ?
C3 C4 K2 73.70(14) . 2_566 ?
C4 C5 C6 121.7(2) . . ?
C4 C5 K2 74.68(15) . 2_566 ?
C6 C5 K2 77.89(14) . 2_566 ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C8 120.8(2) . . ?
C1 C6 C8 119.1(2) . . ?
C5 C6 K2 77.61(14) . 2_566 ?
C1 C6 K2 73.85(13) . 2_566 ?
C8 C6 K2 120.22(18) . 2_566 ?
O2 C9 C10 120.9(2) . . ?
O2 C9 C14 121.7(2) . . ?
C10 C9 C14 117.4(2) . . ?
O2 C9 K2 47.83(10) . . ?
C10 C9 K2 104.08(14) . . ?
C14 C9 K2 116.02(15) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 C15 121.1(2) . . ?
C9 C10 C15 118.6(2) . . ?
C11 C10 K1 72.76(14) . 2_576 ?
C9 C10 K1 79.95(13) . 2_576 ?
C15 C10 K1 120.96(16) . 2_576 ?
C11 C10 K3 77.05(14) . 2_576 ?
C9 C10 K3 132.02(15) . 2_576 ?
C15 C10 K3 66.32(14) . 2_576 ?
K1 C10 K3 62.18(4) 2_576 2_576 ?
C12 C11 C10 121.6(2) . . ?
C12 C11 K1 73.32(15) . 2_576 ?
C10 C11 K1 83.87(14) . 2_576 ?
C12 C11 K3 129.61(17) . 2_576 ?
C10 C11 K3 79.99(15) . 2_576 ?
K1 C11 K3 63.91(4) 2_576 2_576 ?
C13 C12 C11 118.6(2) . . ?
C13 C12 K1 77.32(15) . 2_576 ?
C11 C12 K1 82.50(15) . 2_576 ?
C12 C13 C14 122.0(2) . . ?
C12 C13 K1 78.16(15) . 2_576 ?
C14 C13 K1 83.64(14) . 2_576 ?
C13 C14 C9 120.2(2) . . ?
C13 C14 C16 120.4(2) . . ?
C9 C14 C16 119.3(2) . . ?
C13 C14 K1 72.15(14) . 2_576 ?
C9 C14 K1 84.50(14) . 2_576 ?
C16 C14 K1 116.52(18) . 2_576 ?
C10 C15 K3 88.56(14) . 2_576 ?
C10 C15 K1 110.23(16) . . ?
K3 C15 K1 117.94(9) 2_576 . ?
C14 C16 K3 103.31(17) . . ?
O3 C17 C18 121.1(2) . . ?
O3 C17 C22 122.0(2) . . ?
C18 C17 C22 116.9(2) . . ?
O3 C17 K3 124.46(14) . 2_575 ?
C18 C17 K3 70.34(13) . 2_575 ?
C22 C17 K3 75.15(13) . 2_575 ?
C19 C18 C17 120.7(2) . . ?
C19 C18 C23 119.9(3) . . ?
C17 C18 C23 119.4(2) . . ?
C19 C18 K3 74.37(15) . 2_575 ?
C17 C18 K3 84.35(14) . 2_575 ?
C23 C18 K3 112.22(19) . 2_575 ?
C20 C19 C18 121.9(3) . . ?
C20 C19 K3 79.16(16) . 2_575 ?
C18 C19 K3 79.88(15) . 2_575 ?
C19 C20 C21 118.2(3) . . ?
C19 C20 K3 75.14(15) . 2_575 ?
C21 C20 K3 79.38(16) . 2_575 ?
C20 C21 C22 122.2(3) . . ?
C20 C21 K3 75.20(16) . 2_575 ?
C22 C21 K3 80.89(15) . 2_575 ?
C21 C22 C17 119.7(3) . . ?
C21 C22 C24 120.4(3) . . ?
C17 C22 C24 119.9(3) . . ?
C21 C22 K3 74.05(15) . 2_575 ?
C17 C22 K3 79.84(14) . 2_575 ?
C24 C22 K3 118.18(19) . 2_575 ?
C22 C24 K2 99.12(18) . . ?
O4 C25 C26 107.0(2) . . ?
C27 C26 C25 103.5(3) . . ?
C26 C27 C28 106.3(3) . . ?
O4 C28 C27 106.8(3) . . ?
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 O1 2.5904(18) . ?
K1 O4 2.765(2) . ?
K1 O2 2.8288(18) . ?
K1 O3 2.9374(18) . ?
K1 C13 3.238(3) 2_576 ?
K1 C12 3.249(3) 2_576 ?
K1 C11 3.362(3) 2_576 ?
K1 C14 3.381(3) 2_576 ?
K1 C15 3.401(3) . ?
K1 C10 3.500(2) 2_576 ?
K2 O1 2.6045(18) . ?
K2 O2 2.6837(18) . ?
K2 O3 2.7240(18) . ?
K2 C2 3.089(2) 2_566 ?
K2 C3 3.113(2) 2_566 ?
K2 C1 3.191(2) 2_566 ?
K2 C4 3.203(3) 2_566 ?
K2 C5 3.276(3) 2_566 ?
K2 C6 3.280(3) 2_566 ?
K2 C9 3.381(2) . ?
K2 C24 3.384(4) . ?
K3 O3 2.5426(18) . ?
K3 O2 2.6004(17) . ?
K3 C19 3.068(3) 2_575 ?
K3 C20 3.117(3) 2_575 ?
K3 C18 3.136(3) 2_575 ?
K3 C21 3.169(3) 2_575 ?
K3 C15 3.230(3) 2_576 ?
K3 C22 3.254(3) 2_575 ?
K3 C17 3.314(2) 2_575 ?
K3 C16 3.364(3) . ?
K3 C11 3.489(3) 2_576 ?
K3 C10 3.525(3) 2_576 ?
O1 C1 1.309(3) . ?
O2 C9 1.310(3) . ?
O3 C17 1.307(3) . ?
O4 C28 1.419(4) . ?
O4 C25 1.431(3) . ?
C1 C6 1.422(3) . ?
C1 C2 1.428(3) . ?
C1 K2 3.191(2) 2_566 ?
C2 C3 1.386(3) . ?
C2 C7 1.505(4) . ?
C2 K2 3.089(2) 2_566 ?
C3 C4 1.389(4) . ?
C3 K2 3.113(2) 2_566 ?
C4 C5 1.388(4) . ?
C4 K2 3.203(3) 2_566 ?
C5 C6 1.391(3) . ?
C5 K2 3.276(3) 2_566 ?
C6 C8 1.503(4) . ?
C6 K2 3.280(3) 2_566 ?
C9 C10 1.421(3) . ?
C9 C14 1.423(3) . ?
C10 C11 1.396(3) . ?
C10 C15 1.497(4) . ?
C10 K1 3.500(2) 2_576 ?
C10 K3 3.525(2) 2_576 ?
C11 C12 1.389(4) . ?
C11 K1 3.362(3) 2_576 ?
C11 K3 3.489(3) 2_576 ?
C12 C13 1.377(4) . ?
C12 K1 3.249(3) 2_576 ?
C13 C14 1.395(4) . ?
C13 K1 3.238(3) 2_576 ?
C14 C16 1.501(4) . ?
C14 K1 3.381(3) 2_576 ?
C15 K3 3.230(3) 2_576 ?
C17 C18 1.424(3) . ?
C17 C22 1.424(3) . ?
C17 K3 3.314(2) 2_575 ?
C18 C19 1.384(4) . ?
C18 C23 1.504(4) . ?
C18 K3 3.136(3) 2_575 ?
C19 C20 1.376(4) . ?
C19 K3 3.068(3) 2_575 ?
C20 C21 1.384(4) . ?
C20 K3 3.117(3) 2_575 ?
C21 C22 1.397(4) . ?
C21 K3 3.169(3) 2_575 ?
C22 C24 1.493(4) . ?
C22 K3 3.254(3) 2_575 ?
C25 C26 1.503(4) . ?
C26 C27 1.439(5) . ?
C27 C28 1.494(5) . ?
