#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314049.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_4314049
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            'C80 H98 K6 N4 O6'
_chemical_formula_weight         1446.22
_chemical_name_common            '[K3(OBP)3(Py)2]2'
_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                106.354(6)
_cell_angle_beta                 112.576(6)
_cell_angle_gamma                97.890(6)
_cell_formula_units_Z            1
_cell_length_a                   12.059(4)
_cell_length_b                   13.910(4)
_cell_length_c                   14.008(5)
_cell_measurement_temperature    168(2)
_cell_volume                     2000.4(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12690
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   'SADABS (V2.03)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.095
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.0540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3721
_reflns_number_total             5737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034222ksi20030227_032620_06.cif
_cod_data_source_block           na088s
_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_original_cell_volume        2000.5(11)
_cod_database_code               4314049
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 0.28249(7) 0.22641(6) 0.34792(6) 0.0385(2) Uani 1 1 d . . .
K2 K 0.59689(7) 0.50893(6) 0.42217(6) 0.0370(2) Uani 1 1 d . . .
K3 K 0.51240(9) 0.17397(7) 0.58565(7) 0.0502(3) Uani 1 1 d . . .
N1 N 0.0363(3) 0.1262(3) 0.1916(3) 0.0494(9) Uani 1 1 d . . .
N2 N 0.7188(3) 0.4017(2) 0.3084(3) 0.0506(9) Uani 1 1 d . . .
O1 O 0.3592(2) 0.42695(17) 0.37038(18) 0.0361(6) Uani 1 1 d . . .
O2 O 0.3507(2) 0.28969(17) 0.55628(17) 0.0336(6) Uani 1 1 d . . .
O3 O 0.4107(2) 0.09268(19) 0.3739(2) 0.0521(7) Uani 1 1 d . . .
C1 C 0.3017(3) 0.4049(3) 0.2628(3) 0.0317(9) Uani 1 1 d . . .
C2 C 0.1970(3) 0.4414(3) 0.2118(3) 0.0330(9) Uani 1 1 d . . .
C3 C 0.1452(3) 0.4137(3) 0.0970(3) 0.0448(10) Uani 1 1 d . . .
H3 H 0.0763 0.4382 0.0626 0.054 Uiso 1 1 calc R . .
C4 C 0.1880(4) 0.3529(3) 0.0303(3) 0.0533(11) Uani 1 1 d . . .
H4 H 0.1490 0.3361 -0.0477 0.064 Uiso 1 1 calc R . .
C5 C 0.2873(4) 0.3174(3) 0.0781(3) 0.0464(10) Uani 1 1 d . . .
H5 H 0.3184 0.2758 0.0335 0.056 Uiso 1 1 calc R . .
C6 C 0.3428(3) 0.3422(3) 0.1924(3) 0.0381(9) Uani 1 1 d . . .
H6 H 0.4110 0.3158 0.2242 0.046 Uiso 1 1 calc R . .
C7 C 0.1437(3) 0.5076(3) 0.2817(3) 0.0404(9) Uani 1 1 d . . .
C8 C 0.2425(4) 0.6106(3) 0.3635(3) 0.0490(11) Uani 1 1 d . . .
H8A H 0.3190 0.5962 0.4082 0.073 Uiso 1 1 calc R . .
H8B H 0.2109 0.6499 0.4124 0.073 Uiso 1 1 calc R . .
H8C H 0.2610 0.6517 0.3222 0.073 Uiso 1 1 calc R . .
C9 C 0.0279(4) 0.5346(3) 0.2093(3) 0.0604(12) Uani 1 1 d . . .
H9A H 0.0514 0.5747 0.1692 0.091 Uiso 1 1 calc R . .
H9B H -0.0036 0.5761 0.2568 0.091 Uiso 1 1 calc R . .
H9C H -0.0373 0.4701 0.1558 0.091 Uiso 1 1 calc R . .
C10 C 0.1024(4) 0.4465(3) 0.3440(3) 0.0492(11) Uani 1 1 d . . .
H10A H 0.0330 0.3848 0.2903 0.074 Uiso 1 1 calc R . .
H10B H 0.0753 0.4911 0.3936 0.074 Uiso 1 1 calc R . .
H10C H 0.1727 0.4249 0.3878 0.074 Uiso 1 1 calc R . .
C11 C 0.3675(3) 0.3135(2) 0.6601(3) 0.0308(8) Uani 1 1 d . . .
C12 C 0.4856(3) 0.3734(3) 0.7469(3) 0.0347(9) Uani 1 1 d . . .
H12 H 0.5506 0.3953 0.7287 0.042 Uiso 1 1 calc R . .
C13 C 0.5112(4) 0.4019(3) 0.8579(3) 0.0400(10) Uani 1 1 d . . .
H13 H 0.5921 0.4428 0.9143 0.048 Uiso 1 1 calc R . .
C14 C 0.4188(4) 0.3708(3) 0.8856(3) 0.0430(10) Uani 1 1 d . . .
H14 H 0.4352 0.3887 0.9613 0.052 Uiso 1 1 calc R . .
C15 C 0.3004(4) 0.3125(3) 0.8014(3) 0.0397(9) Uani 1 1 d . . .
H15 H 0.2365 0.2927 0.8216 0.048 Uiso 1 1 calc R . .
C16 C 0.2711(3) 0.2819(2) 0.6892(3) 0.0285(8) Uani 1 1 d . . .
C17 C 0.1374(3) 0.2194(3) 0.5991(3) 0.0359(9) Uani 1 1 d . . .
C18 C 0.1404(3) 0.1164(3) 0.5236(3) 0.0438(10) Uani 1 1 d . . .
H18A H 0.0562 0.0790 0.4639 0.066 Uiso 1 1 calc R . .
H18B H 0.1700 0.0733 0.5674 0.066 Uiso 1 1 calc R . .
H18C H 0.1971 0.1312 0.4915 0.066 Uiso 1 1 calc R . .
C19 C 0.0498(4) 0.1915(3) 0.6479(3) 0.0535(11) Uani 1 1 d . . .
H19A H 0.0827 0.1497 0.6925 0.080 Uiso 1 1 calc R . .
H19B H -0.0333 0.1512 0.5876 0.080 Uiso 1 1 calc R . .
H19C H 0.0437 0.2555 0.6952 0.080 Uiso 1 1 calc R . .
C20 C 0.0829(3) 0.2841(3) 0.5303(3) 0.0488(11) Uani 1 1 d . . .
H20A H 0.0798 0.3490 0.5787 0.073 Uiso 1 1 calc R . .
H20B H -0.0017 0.2443 0.4727 0.073 Uiso 1 1 calc R . .
H20C H 0.1357 0.3005 0.4953 0.073 Uiso 1 1 calc R . .
C21 C 0.3707(3) -0.0062(3) 0.3106(3) 0.0374(9) Uani 1 1 d . . .
C22 C 0.2662(4) -0.0711(3) 0.3057(3) 0.0452(10) Uani 1 1 d . . .
H22 H 0.2279 -0.0418 0.3505 0.054 Uiso 1 1 calc R . .
C23 C 0.2176(4) -0.1748(3) 0.2389(3) 0.0502(11) Uani 1 1 d . . .
H23 H 0.1457 -0.2151 0.2367 0.060 Uiso 1 1 calc R . .
C24 C 0.2723(4) -0.2204(3) 0.1755(3) 0.0498(11) Uani 1 1 d . . .
H24 H 0.2397 -0.2923 0.1298 0.060 Uiso 1 1 calc R . .
C25 C 0.3764(4) -0.1594(3) 0.1792(3) 0.0430(10) Uani 1 1 d . . .
H25 H 0.4141 -0.1914 0.1352 0.052 Uiso 1 1 calc R . .
C26 C 0.4282(3) -0.0536(3) 0.2443(3) 0.0344(9) Uani 1 1 d . . .
C27 C 0.5407(4) 0.0114(3) 0.2432(3) 0.0483(10) Uani 1 1 d . . .
C28 C 0.6471(4) 0.0662(4) 0.3617(4) 0.0756(14) Uani 1 1 d . . .
H28A H 0.6222 0.1199 0.4049 0.113 Uiso 1 1 calc R . .
H28B H 0.7224 0.0987 0.3585 0.113 Uiso 1 1 calc R . .
H28C H 0.6646 0.0150 0.3973 0.113 Uiso 1 1 calc R . .
C29 C 0.5021(4) 0.0943(3) 0.1942(4) 0.0677(13) Uani 1 1 d . . .
H29A H 0.4395 0.0598 0.1165 0.102 Uiso 1 1 calc R . .
H29B H 0.5756 0.1385 0.1981 0.102 Uiso 1 1 calc R . .
H29C H 0.4666 0.1373 0.2366 0.102 Uiso 1 1 calc R . .
C30 C 0.5941(4) -0.0544(4) 0.1735(4) 0.0833(16) Uani 1 1 d . . .
H30A H 0.6156 -0.1104 0.2003 0.125 Uiso 1 1 calc R . .
H30B H 0.6693 -0.0101 0.1800 0.125 Uiso 1 1 calc R . .
H30C H 0.5316 -0.0847 0.0955 0.125 Uiso 1 1 calc R . .
C31 C -0.0074(5) 0.1458(4) 0.0983(4) 0.0633(13) Uani 1 1 d . . .
H31 H 0.0326 0.2090 0.0974 0.076 Uiso 1 1 calc R . .
C32 C -0.1126(6) 0.0747(5) -0.0004(4) 0.0844(19) Uani 1 1 d . . .
H32 H -0.1450 0.0888 -0.0669 0.101 Uiso 1 1 calc R . .
C33 C -0.1640(4) -0.0162(5) 0.0075(5) 0.0850(19) Uani 1 1 d . . .
H33 H -0.2336 -0.0671 -0.0557 0.102 Uiso 1 1 calc R . .
C34 C -0.1187(5) -0.0337(4) 0.1006(5) 0.0881(17) Uani 1 1 d . . .
H34 H -0.1547 -0.0966 0.1050 0.106 Uiso 1 1 calc R . .
C35 C -0.0219(4) 0.0379(4) 0.1884(4) 0.0619(12) Uani 1 1 d . . .
H35 H 0.0080 0.0238 0.2549 0.074 Uiso 1 1 calc R . .
C36 C 0.6741(4) 0.4050(3) 0.2069(3) 0.0605(12) Uani 1 1 d . . .
H36 H 0.6299 0.4551 0.1936 0.073 Uiso 1 1 calc R . .
C37 C 0.6875(4) 0.3411(3) 0.1206(3) 0.0607(12) Uani 1 1 d . . .
H37 H 0.6517 0.3457 0.0492 0.073 Uiso 1 1 calc R . .
C38 C 0.7532(4) 0.2706(3) 0.1388(3) 0.0528(11) Uani 1 1 d . . .
H38 H 0.7648 0.2256 0.0805 0.063 Uiso 1 1 calc R . .
C39 C 0.8021(3) 0.2658(3) 0.2422(3) 0.0470(10) Uani 1 1 d . . .
H39 H 0.8490 0.2178 0.2576 0.056 Uiso 1 1 calc R . .
C40 C 0.7821(4) 0.3318(3) 0.3232(3) 0.0464(10) Uani 1 1 d . . .
H40 H 0.8157 0.3273 0.3947 0.056 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'
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 O3 87.30(8) . . ?
O2 K1 O1 88.32(7) . . ?
O3 K1 O1 129.27(8) . . ?
O2 K1 N1 122.87(9) . . ?
O3 K1 N1 110.71(10) . . ?
O1 K1 N1 113.82(9) . . ?
O2 K1 C1 112.99(9) . . ?
O3 K1 C1 132.55(9) . . ?
O1 K1 C1 25.40(7) . . ?
N1 K1 C1 93.95(10) . . ?
O2 K1 C6 131.46(8) . . ?
O3 K1 C6 110.21(9) . . ?
O1 K1 C6 45.14(8) . . ?
N1 K1 C6 93.61(10) . . ?
C1 K1 C6 25.41(8) . . ?
O2 K1 C21 99.68(8) . . ?
O3 K1 C21 17.90(8) . . ?
O1 K1 C21 141.80(9) . . ?
N1 K1 C21 93.05(10) . . ?
C1 K1 C21 135.18(9) . . ?
C6 K1 C21 109.97(9) . . ?
O2 K1 K3 45.41(5) . . ?
O3 K1 K3 42.63(6) . . ?
O1 K1 K3 109.90(5) . . ?
N1 K1 K3 134.27(8) . . ?
C1 K1 K3 131.75(7) . . ?
C6 K1 K3 127.62(7) . . ?
C21 K1 K3 57.78(6) . . ?
O2 K1 K2 45.27(5) . 2_666 ?
O3 K1 K2 118.26(6) . 2_666 ?
O1 K1 K2 43.39(5) . 2_666 ?
N1 K1 K2 126.86(7) . 2_666 ?
C1 K1 K2 67.72(7) . 2_666 ?
C6 K1 K2 88.17(7) . 2_666 ?
C21 K1 K2 135.70(6) . 2_666 ?
K3 K1 K2 78.90(3) . 2_666 ?
O2 K1 K2 86.86(6) . . ?
O3 K1 K2 99.29(7) . . ?
O1 K1 K2 29.99(5) . . ?
N1 K1 K2 137.49(8) . . ?
C1 K1 K2 43.92(7) . . ?
C6 K1 K2 46.75(6) . . ?
C21 K1 K2 112.65(7) . . ?
K3 K1 K2 88.14(3) . . ?
K2 K1 K2 52.28(3) 2_666 . ?
O1 K2 O1 87.92(7) 2_666 . ?
O1 K2 O2 87.58(7) 2_666 2_666 ?
O1 K2 O2 113.44(7) . 2_666 ?
O1 K2 N2 132.38(9) 2_666 . ?
O1 K2 N2 121.00(9) . . ?
O2 K2 N2 109.74(9) 2_666 . ?
O1 K2 C11 113.23(8) 2_666 2_666 ?
O1 K2 C11 113.12(8) . 2_666 ?
O2 K2 C11 25.66(7) 2_666 2_666 ?
N2 K2 C11 90.60(10) . 2_666 ?
O1 K2 C12 128.15(8) 2_666 2_666 ?
O1 K2 C12 90.79(9) . 2_666 ?
O2 K2 C12 46.32(7) 2_666 2_666 ?
N2 K2 C12 91.25(10) . 2_666 ?
C11 K2 C12 25.99(8) 2_666 2_666 ?
O1 K2 C1 110.64(8) 2_666 . ?
O1 K2 C1 23.35(7) . . ?
O2 K2 C1 107.76(8) 2_666 . ?
N2 K2 C1 105.62(10) . . ?
C11 K2 C1 97.96(9) 2_666 . ?
C12 K2 C1 72.77(9) 2_666 . ?
O1 K2 C6 130.72(8) 2_666 . ?
O1 K2 C6 43.96(8) . . ?
O2 K2 C6 117.23(8) 2_666 . ?
N2 K2 C6 81.10(9) . . ?
C11 K2 C6 98.38(9) 2_666 . ?
C12 K2 C6 72.83(9) 2_666 . ?
C1 K2 C6 24.51(8) . . ?
O1 K2 C36 152.92(9) 2_666 . ?
O1 K2 C36 112.72(9) . . ?
O2 K2 C36 99.09(9) 2_666 . ?
N2 K2 C36 21.27(9) . . ?
C11 K2 C36 75.77(9) 2_666 . ?
C12 K2 C36 71.21(9) 2_666 . ?
C1 K2 C36 92.39(10) . . ?
C6 K2 C36 68.97(10) . . ?
O1 K2 K1 45.64(5) 2_666 2_666 ?
O1 K2 K1 109.10(5) . 2_666 ?
O2 K2 K1 42.27(5) 2_666 2_666 ?
N2 K2 K1 129.90(7) . 2_666 ?
C11 K2 K1 67.77(7) 2_666 2_666 ?
C12 K2 K1 86.90(7) 2_666 2_666 ?
C1 K2 K1 121.28(7) . 2_666 ?
C6 K2 K1 143.97(7) . 2_666 ?
C36 K2 K1 132.49(8) . 2_666 ?
O1 K2 K2 44.63(5) 2_666 2_666 ?
O1 K2 K2 43.29(5) . 2_666 ?
O2 K2 K2 104.52(6) 2_666 2_666 ?
N2 K2 K2 145.55(8) . 2_666 ?
C11 K2 K2 123.14(7) 2_666 2_666 ?
C12 K2 K2 115.69(7) 2_666 2_666 ?
C1 K2 K2 66.20(7) . 2_666 ?
C6 K2 K2 86.66(7) . 2_666 ?
C36 K2 K2 151.94(8) . 2_666 ?
K1 K2 K2 75.54(3) 2_666 2_666 ?
O1 K2 K1 89.38(5) 2_666 . ?
O1 K2 K1 30.51(5) . . ?
O2 K2 K1 143.95(5) 2_666 . ?
N2 K2 K1 98.65(7) . . ?
C11 K2 K1 139.05(7) 2_666 . ?
C12 K2 K1 113.48(7) 2_666 . ?
C1 K2 K1 41.12(6) . . ?
C6 K2 K1 44.97(6) . . ?
C36 K2 K1 99.78(8) . . ?
K1 K2 K1 127.72(3) 2_666 . ?
K2 K2 K1 52.18(2) 2_666 . ?
O3 K3 O2 85.32(8) . . ?
O3 K3 C11 110.01(9) . . ?
O2 K3 C11 25.99(7) . . ?
O3 K3 C25 152.23(10) . 2_656 ?
O2 K3 C25 114.63(9) . 2_656 ?
C11 K3 C25 88.65(10) . 2_656 ?
O3 K3 C24 152.91(10) . 2_656 ?
O2 K3 C24 120.70(9) . 2_656 ?
C11 K3 C24 96.90(10) . 2_656 ?
C25 K3 C24 25.53(10) 2_656 2_656 ?
O3 K3 C12 130.51(9) . . ?
O2 K3 C12 46.20(8) . . ?
C11 K3 C12 25.98(9) . . ?
C25 K3 C12 74.14(9) 2_656 . ?
C24 K3 C12 74.56(10) 2_656 . ?
O3 K3 C26 127.03(9) . 2_656 ?
O2 K3 C26 126.10(8) . 2_656 ?
C11 K3 C26 102.62(9) . 2_656 ?
C25 K3 C26 25.41(9) 2_656 2_656 ?
C24 K3 C26 45.24(10) 2_656 2_656 ?
C12 K3 C26 95.43(9) . 2_656 ?
O3 K3 C23 128.39(10) . 2_656 ?
O2 K3 C23 141.82(9) . 2_656 ?
C11 K3 C23 120.62(10) . 2_656 ?
C25 K3 C23 43.77(10) 2_656 2_656 ?
C24 K3 C23 24.67(9) 2_656 2_656 ?
C12 K3 C23 96.42(10) . 2_656 ?
C26 K3 C23 51.77(9) 2_656 2_656 ?
O3 K3 C22 110.73(9) . 2_656 ?
O2 K3 C22 163.94(9) . 2_656 ?
C11 K3 C22 138.49(10) . 2_656 ?
C25 K3 C22 50.53(10) 2_656 2_656 ?
C24 K3 C22 43.41(10) 2_656 2_656 ?
C12 K3 C22 117.96(10) . 2_656 ?
C26 K3 C22 44.09(9) 2_656 2_656 ?
C23 K3 C22 24.40(9) 2_656 2_656 ?
O3 K3 C21 109.30(8) . 2_656 ?
O2 K3 C21 150.48(9) . 2_656 ?
C11 K3 C21 128.10(10) . 2_656 ?
C25 K3 C21 44.31(9) 2_656 2_656 ?
C24 K3 C21 51.98(9) 2_656 2_656 ?
C12 K3 C21 118.39(9) . 2_656 ?
C26 K3 C21 25.48(8) 2_656 2_656 ?
C23 K3 C21 44.04(10) 2_656 2_656 ?
C22 K3 C21 24.90(9) 2_656 2_656 ?
O3 K3 C21 16.97(8) . . ?
O2 K3 C21 96.75(8) . . ?
C11 K3 C21 118.72(9) . . ?
C25 K3 C21 135.31(10) 2_656 . ?
C24 K3 C21 142.29(10) 2_656 . ?
C12 K3 C21 142.92(9) . . ?
C26 K3 C21 110.06(9) 2_656 . ?
C23 K3 C21 120.42(10) 2_656 . ?
C22 K3 C21 98.95(9) 2_656 . ?
C21 K3 C21 93.42(8) 2_656 . ?
O3 K3 K1 43.47(6) . . ?
O2 K3 K1 42.57(5) . . ?
C11 K3 K1 68.35(7) . . ?
C25 K3 K1 155.61(8) 2_656 . ?
C24 K3 K1 158.72(8) 2_656 . ?
C12 K3 K1 87.06(7) . . ?
C26 K3 K1 150.27(7) 2_656 . ?
C23 K3 K1 157.46(8) 2_656 . ?
C22 K3 K1 153.14(7) 2_656 . ?
C21 K3 K1 149.28(7) 2_656 . ?
C21 K3 K1 57.48(6) . . ?
C35 N1 C31 116.6(4) . . ?
C35 N1 K1 120.5(3) . . ?
C31 N1 K1 118.8(3) . . ?
C40 N2 C36 115.4(3) . . ?
C40 N2 K2 133.7(3) . . ?
C36 N2 K2 108.3(2) . . ?
C1 O1 K2 159.9(2) . 2_666 ?
C1 O1 K2 103.25(19) . . ?
K2 O1 K2 92.08(7) 2_666 . ?
C1 O1 K1 92.63(17) . . ?
K2 O1 K1 90.97(7) 2_666 . ?
K2 O1 K1 119.50(9) . . ?
C11 O2 K1 170.6(2) . . ?
C11 O2 K3 91.36(18) . . ?
K1 O2 K3 92.01(7) . . ?
C11 O2 K2 92.63(17) . 2_666 ?
K1 O2 K2 92.46(7) . 2_666 ?
K3 O2 K2 126.40(9) . 2_666 ?
C21 O3 K3 128.3(2) . . ?
C21 O3 K1 124.6(2) . . ?
K3 O3 K1 93.90(8) . . ?
O1 C1 C6 119.7(3) . . ?
O1 C1 C2 123.0(3) . . ?
C6 C1 C2 117.3(3) . . ?
O1 C1 K1 61.97(16) . . ?
C6 C1 K1 86.0(2) . . ?
C2 C1 K1 123.0(2) . . ?
O1 C1 K2 53.40(15) . . ?
C6 C1 K2 83.7(2) . . ?
C2 C1 K2 136.0(2) . . ?
K1 C1 K2 94.95(10) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 121.7(3) . . ?
C1 C2 C7 120.8(3) . . ?
C4 C3 C2 123.9(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 C6 119.8(4) . . ?
C5 C6 C1 122.5(4) . . ?
C5 C6 K1 131.7(2) . . ?
C1 C6 K1 68.64(19) . . ?
C5 C6 K2 139.6(2) . . ?
C1 C6 K2 71.78(19) . . ?
K1 C6 K2 88.28(9) . . ?
C8 C7 C2 109.7(3) . . ?
C8 C7 C10 110.7(3) . . ?
C2 C7 C10 109.6(3) . . ?
C8 C7 C9 107.4(3) . . ?
C2 C7 C9 112.0(3) . . ?
C10 C7 C9 107.3(3) . . ?
O2 C11 C12 118.9(3) . . ?
O2 C11 C16 123.3(3) . . ?
C12 C11 C16 117.7(3) . . ?
O2 C11 K3 62.64(16) . . ?
C12 C11 K3 83.9(2) . . ?
C16 C11 K3 124.7(2) . . ?
O2 C11 K2 61.70(16) . 2_666 ?
C12 C11 K2 82.1(2) . 2_666 ?
C16 C11 K2 127.4(2) . 2_666 ?
K3 C11 K2 104.34(11) . 2_666 ?
C13 C12 C11 122.7(3) . . ?
C13 C12 K2 131.8(2) . 2_666 ?
C11 C12 K2 71.96(19) . 2_666 ?
C13 C12 K3 130.5(2) . . ?
C11 C12 K3 70.08(18) . . ?
K2 C12 K3 97.62(10) 2_666 . ?
C14 C13 C12 119.4(3) . . ?
C13 C14 C15 119.1(3) . . ?
C16 C15 C14 123.2(3) . . ?
C15 C16 C11 117.8(3) . . ?
C15 C16 C17 121.0(3) . . ?
C11 C16 C17 121.1(3) . . ?
C19 C17 C20 107.9(3) . . ?
C19 C17 C18 107.1(3) . . ?
C20 C17 C18 110.0(3) . . ?
C19 C17 C16 112.6(3) . . ?
C20 C17 C16 109.4(3) . . ?
C18 C17 C16 109.8(3) . . ?
O3 C21 C22 119.8(3) . . ?
O3 C21 C26 123.0(3) . . ?
C22 C21 C26 117.1(3) . . ?
O3 C21 K3 119.0(2) . 2_656 ?
C22 C21 K3 76.7(2) . 2_656 ?
C26 C21 K3 74.06(19) . 2_656 ?
O3 C21 K1 37.49(16) . . ?
C22 C21 K1 98.9(2) . . ?
C26 C21 K1 131.6(2) . . ?
K3 C21 K1 149.56(11) 2_656 . ?
O3 C21 K3 34.69(15) . . ?
C22 C21 K3 102.8(2) . . ?
C26 C21 K3 129.0(2) . . ?
K3 C21 K3 86.58(8) 2_656 . ?
K1 C21 K3 64.73(7) . . ?
C23 C22 C21 122.7(4) . . ?
C23 C22 K3 76.7(2) . 2_656 ?
C21 C22 K3 78.4(2) . 2_656 ?
C24 C23 C22 120.3(4) . . ?
C24 C23 K3 74.7(2) . 2_656 ?
C22 C23 K3 78.9(2) . 2_656 ?
C23 C24 C25 118.6(4) . . ?
C23 C24 K3 80.6(2) . 2_656 ?
C25 C24 K3 75.6(2) . 2_656 ?
C24 C25 C26 123.3(4) . . ?
C24 C25 K3 78.9(2) . 2_656 ?
C26 C25 K3 80.5(2) . 2_656 ?
C25 C26 C21 117.9(3) . . ?
C25 C26 C27 121.5(3) . . ?
C21 C26 C27 120.6(3) . . ?
C25 C26 K3 74.1(2) . 2_656 ?
C21 C26 K3 80.46(19) . 2_656 ?
C27 C26 K3 116.7(2) . 2_656 ?
C30 C27 C26 112.8(3) . . ?
C30 C27 C28 107.1(3) . . ?
C26 C27 C28 110.6(3) . . ?
C30 C27 C29 107.5(4) . . ?
C26 C27 C29 109.8(3) . . ?
C28 C27 C29 108.9(3) . . ?
N1 C31 C32 122.0(5) . . ?
C33 C32 C31 115.3(4) . . ?
C34 C33 C32 121.4(5) . . ?
C33 C34 C35 118.8(6) . . ?
N1 C35 C34 125.9(5) . . ?
N2 C36 C37 124.3(4) . . ?
N2 C36 K2 50.4(2) . . ?
C37 C36 K2 165.5(3) . . ?
C38 C37 C36 118.7(4) . . ?
C37 C38 C39 118.9(4) . . ?
C38 C39 C40 118.3(4) . . ?
N2 C40 C39 124.4(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 2.546(2) . ?
K1 O3 2.593(3) . ?
K1 O1 2.704(2) . ?
K1 N1 2.776(3) . ?
K1 C1 3.060(3) . ?
K1 C6 3.277(4) . ?
K1 C21 3.507(4) . ?
K1 K3 3.7607(14) . ?
K1 K2 3.7811(14) 2_666 ?
K1 K2 4.6346(16) . ?
K2 O1 2.598(2) 2_666 ?
K2 O1 2.662(2) . ?
K2 O2 2.689(2) 2_666 ?
K2 N2 2.826(3) . ?
K2 C11 3.050(3) 2_666 ?
K2 C12 3.177(3) 2_666 ?
K2 C1 3.227(4) . ?
K2 C6 3.377(4) . ?
K2 C36 3.481(4) . ?
K2 K1 3.7811(14) 2_666 ?
K2 K2 3.7861(17) 2_666 ?
K3 O3 2.553(3) . ?
K3 O2 2.680(2) . ?
K3 C11 3.017(3) . ?
K3 C25 3.122(4) 2_656 ?
K3 C24 3.163(4) 2_656 ?
K3 C12 3.191(3) . ?
K3 C26 3.202(3) 2_656 ?
K3 C23 3.236(4) 2_656 ?
K3 C22 3.263(4) 2_656 ?
K3 C21 3.284(3) 2_656 ?
K3 C21 3.518(4) . ?
N1 C35 1.307(5) . ?
N1 C31 1.331(5) . ?
N2 C40 1.330(5) . ?
N2 C36 1.330(5) . ?
O1 C1 1.314(4) . ?
O1 K2 2.598(2) 2_666 ?
O2 C11 1.323(4) . ?
O2 K2 2.689(2) 2_666 ?
O3 C21 1.309(4) . ?
C1 C6 1.410(5) . ?
C1 C2 1.432(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.536(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.364(5) . ?
C5 C6 1.390(5) . ?
C7 C8 1.531(5) . ?
C7 C10 1.537(5) . ?
C7 C9 1.546(5) . ?
C11 C12 1.406(5) . ?
C11 C16 1.426(5) . ?
C11 K2 3.050(3) 2_666 ?
C12 C13 1.386(5) . ?
C12 K2 3.177(3) 2_666 ?
C13 C14 1.369(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.390(4) . ?
C16 C17 1.544(5) . ?
C17 C19 1.525(5) . ?
C17 C20 1.528(5) . ?
C17 C18 1.537(5) . ?
C21 C22 1.412(5) . ?
C21 C26 1.433(5) . ?
C21 K3 3.284(3) 2_656 ?
C22 C23 1.374(5) . ?
C22 K3 3.263(4) 2_656 ?
C23 C24 1.369(5) . ?
C23 K3 3.236(4) 2_656 ?
C24 C25 1.390(5) . ?
C24 K3 3.163(4) 2_656 ?
C25 C26 1.393(5) . ?
C25 K3 3.122(4) 2_656 ?
C26 C27 1.532(5) . ?
C26 K3 3.202(3) 2_656 ?
C27 C30 1.531(5) . ?
C27 C28 1.538(5) . ?
C27 C29 1.539(5) . ?
C31 C32 1.428(7) . ?
C32 C33 1.382(7) . ?
C33 C34 1.315(7) . ?
C34 C35 1.325(6) . ?
C36 C37 1.365(5) . ?
C37 C38 1.361(5) . ?
C38 C39 1.364(5) . ?
C39 C40 1.369(5) . ?
