#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011951.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_7011951
loop_
_publ_author_name
'Baldamus, Jens'
'Berghof, Christiane'
'Cole, Marcus L.'
'Evans, David J.'
'Hey-Hawkins, Evamarie'
'Junk, Peter C.'
_publ_section_title
;
 N,N???-Di(tolyl)formamidinate complexes of potassium: studies of
 ancillary donor imposed molecular and supramolecular structure
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4185
_journal_paper_doi               10.1039/b206165a
_journal_year                    2002
_chemical_formula_sum            'C21 H27 K N2 O1.5'
_chemical_formula_weight         370.54
_chemical_name_common            '[{K2(FTolP)2(THF)3/2}n]'
_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                114.64(3)
_cell_angle_beta                 105.23(3)
_cell_angle_gamma                99.57(3)
_cell_formula_units_Z            4
_cell_length_a                   11.613(2)
_cell_length_b                   14.042(3)
_cell_length_c                   14.724(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1999.0(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'single crystal'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33627
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                6159
_reflns_number_total             9721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206165a.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        1998.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011951
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
C41 C 0.0376(3) 0.8651(3) 0.3931(3) 0.0653(10) Uani 1 1 d . . .
H41A H 0.0061 0.9117 0.3638 0.078 Uiso 1 1 calc R . .
H41B H 0.0470 0.8974 0.4696 0.078 Uiso 1 1 calc R . .
C29 C 0.4742(3) 0.1420(3) 0.4957(3) 0.0625(9) Uani 1 1 d . . .
H29A H 0.4403 0.0649 0.4775 0.094 Uiso 1 1 calc R . .
H29B H 0.5362 0.1835 0.5695 0.094 Uiso 1 1 calc R . .
H29C H 0.5148 0.1453 0.4460 0.094 Uiso 1 1 calc R . .
C40 C 0.1591(3) 0.8550(3) 0.3810(3) 0.0654(10) Uani 1 1 d . . .
H40A H 0.2314 0.9164 0.4429 0.078 Uiso 1 1 calc R . .
H40B H 0.1617 0.8536 0.3138 0.078 Uiso 1 1 calc R . .
C22 C -0.6490(3) 0.0493(3) 0.1689(3) 0.0661(10) Uani 1 1 d . . .
H22A H -0.6901 0.0479 0.2188 0.099 Uiso 1 1 calc R . .
H22B H -0.6541 -0.0260 0.1204 0.099 Uiso 1 1 calc R . .
H22C H -0.6913 0.0807 0.1268 0.099 Uiso 1 1 calc R . .
C42 C -0.0503(3) 0.7468(2) 0.3285(2) 0.0433(7) Uani 1 1 d . . .
H42A H -0.1092 0.7349 0.3634 0.052 Uiso 1 1 calc R . .
H42B H -0.0996 0.7302 0.2548 0.052 Uiso 1 1 calc R . .
C7 C 0.6953(3) 0.8926(2) 0.3164(3) 0.0514(8) Uani 1 1 d . . .
H7A H 0.7355 0.8828 0.3780 0.077 Uiso 1 1 calc R . .
H7B H 0.6815 0.9647 0.3423 0.077 Uiso 1 1 calc R . .
H7C H 0.7497 0.8886 0.2750 0.077 Uiso 1 1 calc R . .
C20 C -0.4765(3) 0.2298(3) 0.3082(3) 0.0530(8) Uani 1 1 d . . .
H20 H -0.5394 0.2622 0.3234 0.064 Uiso 1 1 calc R . .
C37 C -0.3844(3) 0.2704(2) 0.0742(3) 0.0497(8) Uani 1 1 d . . .
H37A H -0.4209 0.2521 -0.0021 0.060 Uiso 1 1 calc R . .
H37B H -0.4235 0.2080 0.0826 0.060 Uiso 1 1 calc R . .
C36 C -0.4021(3) 0.3766(3) 0.1477(3) 0.0499(8) Uani 1 1 d . . .
H36A H -0.4810 0.3860 0.1118 0.060 Uiso 1 1 calc R . .
H36B H -0.4029 0.3782 0.2154 0.060 Uiso 1 1 calc R . .
C17 C -0.2931(3) 0.1393(2) 0.2712(2) 0.0483(7) Uani 1 1 d . . .
H17 H -0.2303 0.1059 0.2581 0.058 Uiso 1 1 calc R . .
C14 C 0.0922(3) -0.0780(2) -0.1169(2) 0.0511(8) Uani 1 1 d . . .
H14A H 0.0613 -0.1291 -0.1943 0.077 Uiso 1 1 calc R . .
H14B H 0.0356 -0.1015 -0.0858 0.077 Uiso 1 1 calc R . .
H14C H 0.1768 -0.0781 -0.0824 0.077 Uiso 1 1 calc R . .
C25 C 0.2511(3) 0.1326(2) 0.4065(2) 0.0459(7) Uani 1 1 d . . .
H25 H 0.2354 0.0575 0.3569 0.055 Uiso 1 1 calc R . .
C33 C 0.2433(3) 0.3229(2) 0.2371(3) 0.0469(7) Uani 1 1 d . . .
H33A H 0.2414 0.2594 0.2507 0.056 Uiso 1 1 calc R . .
H33B H 0.2646 0.3075 0.1726 0.056 Uiso 1 1 calc R . .
C32 C 0.3358(3) 0.4293(2) 0.3344(3) 0.0500(8) Uani 1 1 d . . .
H32A H 0.3372 0.4304 0.4024 0.060 Uiso 1 1 calc R . .
H32B H 0.4218 0.4397 0.3335 0.060 Uiso 1 1 calc R . .
C35 C -0.2889(3) 0.4636(2) 0.1684(2) 0.0405(6) Uani 1 1 d . . .
H35A H -0.3036 0.4815 0.1089 0.049 Uiso 1 1 calc R . .
H35B H -0.2689 0.5318 0.2365 0.049 Uiso 1 1 calc R . .
C31 C 0.2838(3) 0.5160(2) 0.3208(2) 0.0396(6) Uani 1 1 d . . .
H31A H 0.3066 0.5819 0.3915 0.048 Uiso 1 1 calc R . .
H31B H 0.3173 0.5387 0.2751 0.048 Uiso 1 1 calc R . .
C26 C 0.3682(3) 0.1919(3) 0.4864(2) 0.0457(7) Uani 1 1 d . . .
C21 C -0.3515(3) 0.2935(2) 0.3626(2) 0.0471(8) Uani 1 1 d . . .
H21 H -0.3304 0.3693 0.4129 0.057 Uiso 1 1 calc R . .
C18 C -0.4158(3) 0.0767(2) 0.2163(2) 0.0495(7) Uani 1 1 d . . .
H18 H -0.4361 0.0012 0.1654 0.059 Uiso 1 1 calc R . .
C38 C -0.2424(3) 0.2971(2) 0.1121(2) 0.0478(7) Uani 1 1 d . . .
H38A H -0.2140 0.2622 0.1564 0.057 Uiso 1 1 calc R . .
H38B H -0.2161 0.2689 0.0496 0.057 Uiso 1 1 calc R . .
C39 C 0.1591(3) 0.7463(2) 0.3774(2) 0.0457(7) Uani 1 1 d . . .
H39A H 0.2094 0.7121 0.3359 0.055 Uiso 1 1 calc R . .
H39B H 0.1953 0.7569 0.4510 0.055 Uiso 1 1 calc R . .
C27 C 0.3873(3) 0.2999(3) 0.5567(2) 0.0483(8) Uani 1 1 d . . .
H27 H 0.4668 0.3428 0.6133 0.058 Uiso 1 1 calc R . .
C28 C 0.2929(3) 0.3475(2) 0.5469(2) 0.0456(7) Uani 1 1 d . . .
H28 H 0.3100 0.4229 0.5963 0.055 Uiso 1 1 calc R . .
C19 C -0.5122(3) 0.1195(3) 0.2320(2) 0.0479(7) Uani 1 1 d . . .
C10 C 0.2061(3) 0.1131(2) -0.0772(2) 0.0399(6) Uani 1 1 d . . .
H10 H 0.2797 0.0918 -0.0761 0.048 Uiso 1 1 calc R . .
C24 C 0.1554(3) 0.1791(2) 0.3962(2) 0.0431(7) Uani 1 1 d . . .
H24 H 0.0759 0.1354 0.3397 0.052 Uiso 1 1 calc R . .
C4 C 0.5711(3) 0.8029(2) 0.2458(2) 0.0392(6) Uani 1 1 d . . .
C5 C 0.4565(3) 0.8235(2) 0.2417(2) 0.0421(7) Uani 1 1 d . . .
H5 H 0.4567 0.8970 0.2815 0.051 Uiso 1 1 calc R . .
C3 C 0.5641(3) 0.6941(2) 0.1831(2) 0.0385(6) Uani 1 1 d . . .
H3 H 0.6399 0.6772 0.1825 0.046 Uiso 1 1 calc R . .
C23 C 0.1735(3) 0.2885(2) 0.4668(2) 0.0384(6) Uani 1 1 d . . .
C9 C 0.2117(3) 0.2200(2) -0.0572(2) 0.0368(6) Uani 1 1 d . . .
H9 H 0.2878 0.2693 -0.0450 0.044 Uiso 1 1 calc R . .
C12 C -0.0094(3) 0.0697(2) -0.1035(2) 0.0436(7) Uani 1 1 d . . .
H12 H -0.0869 0.0179 -0.1219 0.052 Uiso 1 1 calc R . .
C16 C -0.2565(3) 0.2495(2) 0.3453(2) 0.0392(6) Uani 1 1 d . . .
C34 C 0.1186(3) 0.3468(2) 0.2239(2) 0.0370(6) Uani 1 1 d . . .
H34A H 0.0639 0.3095 0.1468 0.044 Uiso 1 1 calc R . .
H34B H 0.0744 0.3203 0.2621 0.044 Uiso 1 1 calc R . .
C13 C -0.0057(3) 0.1759(2) -0.0825(2) 0.0399(6) Uani 1 1 d . . .
H13 H -0.0808 0.1952 -0.0869 0.048 Uiso 1 1 calc R . .
C11 C 0.0968(3) 0.0368(2) -0.0985(2) 0.0383(6) Uani 1 1 d . . .
C2 C 0.4515(3) 0.6100(2) 0.1218(2) 0.0356(6) Uani 1 1 d . . .
H2 H 0.4516 0.5373 0.0792 0.043 Uiso 1 1 calc R . .
C6 C 0.3422(3) 0.7388(2) 0.1807(2) 0.0382(6) Uani 1 1 d . . .
H6 H 0.2663 0.7559 0.1796 0.046 Uiso 1 1 calc R . .
C15 C 0.2105(3) 0.4449(2) 0.0338(2) 0.0336(6) Uani 1 1 d . . .
H15 H 0.2842 0.4283 0.0600 0.040 Uiso 1 1 calc R . .
C30 C -0.0388(3) 0.2795(2) 0.4152(2) 0.0380(6) Uani 1 1 d . . .
H30 H -0.0587 0.2029 0.3930 0.046 Uiso 1 1 calc R . .
C1 C 0.3365(2) 0.6294(2) 0.12107(19) 0.0314(6) Uani 1 1 d . . .
N3 N -0.1313(2) 0.32294(18) 0.40121(18) 0.0403(5) Uani 1 1 d . . .
C8 C 0.1053(3) 0.2558(2) -0.05503(19) 0.0329(6) Uani 1 1 d . . .
N4 N 0.0807(2) 0.34170(18) 0.45972(18) 0.0407(5) Uani 1 1 d . . .
N2 N 0.1030(2) 0.36313(18) -0.02909(17) 0.0352(5) Uani 1 1 d . . .
N1 N 0.2177(2) 0.54916(18) 0.06115(17) 0.0341(5) Uani 1 1 d . . .
O3 O 0.02937(18) 0.67718(14) 0.32563(14) 0.0397(4) Uani 1 1 d . . .
O2 O -0.18833(17) 0.41560(15) 0.17507(14) 0.0381(4) Uani 1 1 d . . .
O1 O 0.14838(16) 0.46537(14) 0.26970(14) 0.0343(4) Uani 1 1 d . . .
K2 K -0.01052(5) 0.50391(4) 0.38290(4) 0.03203(16) Uani 1 1 d . . .
K1 K -0.00059(5) 0.51229(4) 0.12125(4) 0.03160(15) Uani 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'
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
C40 C41 C42 103.9(3) . . ?
C41 C40 C39 102.5(3) . . ?
O3 C42 C41 106.1(2) . . ?
C21 C20 C19 121.5(3) . . ?
C36 C37 C38 103.2(2) . . ?
C35 C36 C37 102.6(2) . . ?
C18 C17 C16 122.3(3) . . ?
C26 C25 C24 122.0(3) . . ?
C32 C33 C34 102.8(2) . . ?
C31 C32 C33 102.5(2) . . ?
O2 C35 C36 105.0(2) . . ?
O1 C31 C32 106.0(2) . . ?
C27 C26 C25 117.4(3) . . ?
C27 C26 C29 120.6(3) . . ?
C25 C26 C29 122.0(3) . . ?
C16 C21 C20 121.4(3) . . ?
C17 C18 C19 122.0(3) . . ?
O2 C38 C37 107.4(2) . . ?
O3 C39 C40 106.4(2) . . ?
C26 C27 C28 121.2(3) . . ?
C27 C28 C23 122.2(3) . . ?
C18 C19 C20 116.2(3) . . ?
C18 C19 C22 121.6(3) . . ?
C20 C19 C22 122.2(3) . . ?
C11 C10 C9 122.1(3) . . ?
C25 C24 C23 121.2(3) . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 122.0(3) . . ?
C6 C5 C4 121.5(3) . . ?
C2 C3 C4 122.5(3) . . ?
C24 C23 C28 116.0(3) . . ?
C24 C23 N4 124.2(3) . . ?
C28 C23 N4 119.8(2) . . ?
C10 C9 C8 120.6(3) . . ?
C11 C12 C13 121.7(3) . . ?
C17 C16 C21 116.5(3) . . ?
C17 C16 N3 126.2(3) . . ?
C21 C16 N3 117.2(3) . . ?
O1 C34 C33 106.4(2) . . ?
C12 C13 C8 121.9(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C14 121.0(3) . . ?
C10 C11 C14 121.9(3) . . ?
C3 C2 C1 121.4(3) . . ?
C1 C6 C5 121.7(3) . . ?
N1 C15 N2 121.8(2) . . ?
N1 C15 K1 62.77(14) . 2_565 ?
N2 C15 K1 63.05(13) . 2_565 ?
N4 C30 N3 121.0(2) . . ?
N4 C30 K2 68.10(15) . 2_566 ?
N3 C30 K2 68.66(15) . 2_566 ?
C6 C1 N1 118.1(2) . . ?
C6 C1 C2 116.5(2) . . ?
N1 C1 C2 125.3(2) . . ?
C30 N3 C16 117.5(2) . . ?
C30 N3 K2 100.58(17) . . ?
C16 N3 K2 130.55(16) . . ?
C30 N3 K2 85.67(16) . 2_566 ?
C16 N3 K2 135.00(18) . 2_566 ?
K2 N3 K2 74.18(7) . 2_566 ?
C13 C8 N2 118.5(2) . . ?
C13 C8 C9 116.3(2) . . ?
N2 C8 C9 125.2(2) . . ?
C30 N4 C23 117.6(2) . . ?
C30 N4 K2 86.31(16) . 2_566 ?
C23 N4 K2 133.01(17) . 2_566 ?
C30 N4 K2 87.08(16) . . ?
C23 N4 K2 143.94(17) . . ?
K2 N4 K2 69.82(5) 2_566 . ?
C15 N2 C8 117.5(2) . . ?
C15 N2 K1 92.43(15) . 2_565 ?
C8 N2 K1 141.89(16) . 2_565 ?
C15 N2 K1 83.58(15) . . ?
C8 N2 K1 130.79(16) . . ?
K1 N2 K1 71.81(5) 2_565 . ?
C15 N1 C1 118.1(2) . . ?
C15 N1 K1 92.73(16) . 2_565 ?
C1 N1 K1 139.02(16) . 2_565 ?
C15 N1 K1 87.11(15) . . ?
C1 N1 K1 130.36(15) . . ?
K1 N1 K1 73.16(6) 2_565 . ?
C39 O3 C42 108.6(2) . . ?
C39 O3 K1 107.39(16) . . ?
C42 O3 K1 116.67(15) . . ?
C39 O3 K2 111.63(15) . . ?
C42 O3 K2 123.30(15) . . ?
K1 O3 K2 87.11(6) . . ?
C38 O2 C35 108.4(2) . . ?
C38 O2 K2 117.85(16) . . ?
C35 O2 K2 114.64(15) . . ?
C38 O2 K1 115.67(16) . . ?
C35 O2 K1 110.63(14) . . ?
K2 O2 K1 88.56(6) . . ?
C34 O1 C31 109.19(19) . . ?
C34 O1 K2 100.52(14) . . ?
C31 O1 K2 122.76(15) . . ?
C34 O1 K1 108.79(14) . . ?
C31 O1 K1 122.51(14) . . ?
K2 O1 K1 90.03(5) . . ?
O1 K2 O2 81.22(6) . . ?
O1 K2 N3 116.06(6) . . ?
O2 K2 N3 90.16(7) . . ?
O1 K2 N4 148.47(6) . 2_566 ?
O2 K2 N4 111.74(7) . 2_566 ?
N3 K2 N4 93.22(7) . 2_566 ?
O1 K2 N3 109.02(7) . 2_566 ?
O2 K2 N3 153.56(6) . 2_566 ?
N3 K2 N3 105.82(7) . 2_566 ?
N4 K2 N3 47.78(7) 2_566 2_566 ?
O1 K2 O3 72.96(6) . . ?
O2 K2 O3 74.83(6) . . ?
N3 K2 O3 161.48(7) . . ?
N4 K2 O3 82.66(6) 2_566 . ?
N3 K2 O3 84.79(6) 2_566 . ?
O1 K2 C30 124.68(7) . 2_566 ?
O2 K2 C30 129.00(7) . 2_566 ?
N3 K2 C30 109.54(7) . 2_566 ?
N4 K2 C30 25.59(7) 2_566 2_566 ?
N3 K2 C30 25.67(7) 2_566 2_566 ?
O3 K2 C30 73.58(6) . 2_566 ?
O1 K2 N4 85.49(6) . . ?
O2 K2 N4 118.80(6) . . ?
N3 K2 N4 45.09(7) . . ?
N4 K2 N4 110.18(5) 2_566 . ?
N3 K2 N4 86.84(7) 2_566 . ?
O3 K2 N4 152.80(6) . . ?
C30 K2 N4 107.38(7) 2_566 . ?
O1 K2 K2 129.35(5) . 2_566 ?
O2 K2 K2 138.37(5) . 2_566 ?
N3 K2 K2 53.19(6) . 2_566 ?
N4 K2 K2 59.16(5) 2_566 2_566 ?
N3 K2 K2 52.63(5) 2_566 2_566 ?
O3 K2 K2 135.05(5) . 2_566 ?
C30 K2 K2 61.72(6) 2_566 2_566 ?
N4 K2 K2 51.03(5) . 2_566 ?
O1 K1 O3 73.92(6) . . ?
O1 K1 O2 80.16(6) . . ?
O3 K1 O2 75.55(7) . . ?
O1 K1 N1 151.35(6) . 2_565 ?
O3 K1 N1 120.16(7) . 2_565 ?
O2 K1 N1 79.94(6) . 2_565 ?
O1 K1 N2 159.80(6) . 2_565 ?
O3 K1 N2 89.36(6) . 2_565 ?
O2 K1 N2 107.01(6) . 2_565 ?
N1 K1 N2 48.04(7) 2_565 2_565 ?
O1 K1 N1 86.70(6) . . ?
O3 K1 N1 113.64(7) . . ?
O2 K1 N1 161.25(6) . . ?
N1 K1 N1 106.84(6) 2_565 . ?
N2 K1 N1 89.85(6) 2_565 . ?
O1 K1 N2 83.37(6) . . ?
O3 K1 N2 150.95(6) . . ?
O2 K1 N2 118.62(6) . . ?
N1 K1 N2 88.30(7) 2_565 . ?
N2 K1 N2 108.19(5) 2_565 . ?
N1 K1 N2 45.87(6) . . ?
O1 K1 C15 169.58(6) . 2_565 ?
O3 K1 C15 101.80(7) . 2_565 ?
O2 K1 C15 89.59(6) . 2_565 ?
N1 K1 C15 24.50(6) 2_565 2_565 ?
N2 K1 C15 24.52(6) 2_565 2_565 ?
N1 K1 C15 103.71(6) . 2_565 ?
N2 K1 C15 103.42(7) . 2_565 ?
O1 K1 K1 132.54(5) . 2_565 ?
O3 K1 K1 139.15(5) . 2_565 ?
O2 K1 K1 131.44(6) . 2_565 ?
N1 K1 K1 54.58(5) 2_565 2_565 ?
N2 K1 K1 56.32(5) 2_565 2_565 ?
N1 K1 K1 52.26(5) . 2_565 ?
N2 K1 K1 51.88(5) . 2_565 ?
C15 K1 K1 56.63(5) 2_565 2_565 ?
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
C41 C40 1.491(5) . ?
C41 C42 1.522(4) . ?
C29 C26 1.518(4) . ?
C40 C39 1.506(4) . ?
C22 C19 1.516(4) . ?
C42 O3 1.449(3) . ?
C7 C4 1.504(4) . ?
C20 C21 1.382(5) . ?
C20 C19 1.387(4) . ?
C37 C36 1.519(4) . ?
C37 C38 1.519(4) . ?
C36 C35 1.503(4) . ?
C17 C18 1.357(4) . ?
C17 C16 1.377(4) . ?
C14 C11 1.509(4) . ?
C25 C26 1.376(4) . ?
C25 C24 1.386(4) . ?
C33 C32 1.521(4) . ?
C33 C34 1.522(4) . ?
C32 C31 1.508(4) . ?
C35 O2 1.444(3) . ?
C31 O1 1.451(3) . ?
C26 C27 1.371(4) . ?
C21 C16 1.381(4) . ?
C18 C19 1.382(4) . ?
C38 O2 1.443(3) . ?
C39 O3 1.444(3) . ?
C27 C28 1.381(4) . ?
C28 C23 1.394(4) . ?
C10 C11 1.384(4) . ?
C10 C9 1.390(4) . ?
C24 C23 1.390(4) . ?
C4 C3 1.391(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.394(4) . ?
C3 C2 1.378(4) . ?
C23 N4 1.415(4) . ?
C9 C8 1.412(4) . ?
C12 C11 1.381(4) . ?
C12 C13 1.382(4) . ?
C16 N3 1.421(4) . ?
C34 O1 1.448(3) . ?
C13 C8 1.396(4) . ?
C2 C1 1.405(4) . ?
C6 C1 1.394(4) . ?
C15 N1 1.328(3) . ?
C15 N2 1.328(3) . ?
C15 K1 3.198(3) 2_565 ?
C30 N4 1.327(4) . ?
C30 N3 1.332(4) . ?
C30 K2 3.066(3) 2_566 ?
C1 N1 1.402(3) . ?
N3 K2 2.843(2) . ?
N3 K2 2.864(3) 2_566 ?
C8 N2 1.400(3) . ?
N4 K2 2.851(2) 2_566 ?
N4 K2 3.148(2) . ?
N2 K1 2.853(2) 2_565 ?
N2 K1 3.017(2) . ?
N1 K1 2.846(3) 2_565 ?
N1 K1 2.933(2) . ?
O3 K1 2.813(2) . ?
O3 K2 2.8958(19) . ?
O2 K2 2.798(2) . ?
O2 K1 2.836(2) . ?
O1 K2 2.770(2) . ?
O1 K1 2.7923(19) . ?
K2 N4 2.851(2) 2_566 ?
K2 N3 2.864(3) 2_566 ?
K2 C30 3.066(3) 2_566 ?
K2 K2 3.4418(12) 2_566 ?
K1 N1 2.846(3) 2_565 ?
K1 N2 2.853(2) 2_565 ?
K1 C15 3.198(3) 2_565 ?
K1 K1 3.4450(12) 2_565 ?
