#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/16/7051612.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_7051612
loop_
_publ_author_name
'Rosokha, Sergiy V.'
'Lu, Jianjiang'
'Han, Bing'
'Kochi, Jay K.'
_publ_section_title
;
 Unusual structural effects of intermolecular π-bonding in the
 tetracyanopyrazine (ion-radical) dimer
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              545
_journal_paper_doi               10.1039/b812829d
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C16 N12, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H88 K2 N16 O14'
_chemical_formula_weight         1335.66
_chemical_name_common            '[Crypt K+] TCP- * THF'
_chemical_name_systematic
;
2,2,2-Cryptand potassium tetracyanopirazinide, tetrahydrofuran solvate
;
_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                97.619(5)
_cell_angle_beta                 99.310(5)
_cell_angle_gamma                108.192(5)
_cell_formula_units_Z            1
_cell_length_a                   12.106(3)
_cell_length_b                   12.153(3)
_cell_length_c                   12.839(3)
_cell_measurement_reflns_used    266
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      1.81
_cell_volume                     1736.8(7)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26532
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0871P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                5146
_reflns_number_total             10228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812829d.txt
_cod_data_source_block           ros8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051612
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 0.87314(5) 0.71729(5) 0.55950(5) 0.02651(16) Uani 1 1 d . . .
N1 N 0.6791(2) 0.6418(2) 0.35781(19) 0.0338(6) Uani 1 1 d . . .
O3 O 0.91801(18) 0.81693(18) 0.37425(16) 0.0348(5) Uani 1 1 d . . .
O1 O 0.65425(18) 0.74897(18) 0.56713(16) 0.0345(5) Uani 1 1 d . . .
N4 N 0.5125(2) 0.8824(2) 0.1960(2) 0.0358(6) Uani 1 1 d . . .
O2 O 0.84791(18) 0.8521(2) 0.74572(16) 0.0382(5) Uani 1 1 d . . .
N3 N 0.3557(2) 0.9245(2) 0.0333(2) 0.0356(6) Uani 1 1 d . . .
N6 N 0.3438(3) 0.8522(3) 0.3885(3) 0.0571(9) Uani 1 1 d . . .
O6 O 0.9243(2) 0.5465(2) 0.66697(19) 0.0482(6) Uani 1 1 d . . .
O5 O 0.7709(2) 0.47492(18) 0.46130(17) 0.0391(5) Uani 1 1 d . . .
C3 C 0.6564(3) 0.8374(3) 0.6538(2) 0.0363(7) Uani 1 1 d . . .
H3A H 0.5742 0.8283 0.6617 0.044 Uiso 1 1 calc R . .
H3B H 0.6931 0.9170 0.6386 0.044 Uiso 1 1 calc R . .
C20 C 0.3257(3) 0.8959(3) 0.1220(3) 0.0333(7) Uani 1 1 d . . .
O4 O 1.10527(19) 0.85332(19) 0.55043(18) 0.0418(5) Uani 1 1 d . . .
N8 N 0.5407(3) 1.1978(3) 0.1796(2) 0.0448(7) Uani 1 1 d . . .
N2 N 1.0637(2) 0.7907(3) 0.7578(2) 0.0410(7) Uani 1 1 d . . .
C25 C 0.3727(3) 0.8688(3) 0.3108(3) 0.0414(8) Uani 1 1 d . . .
C24 C 0.1986(3) 0.8476(3) 0.1189(3) 0.0416(8) Uani 1 1 d . . .
C7 C 0.7163(3) 0.7179(3) 0.2811(2) 0.0408(8) Uani 1 1 d . . .
H7A H 0.7013 0.7926 0.3014 0.049 Uiso 1 1 calc R . .
H7B H 0.6661 0.6785 0.2087 0.049 Uiso 1 1 calc R . .
C22 C 0.5464(3) 0.9146(3) 0.1101(2) 0.0345(7) Uani 1 1 d . . .
C23 C 0.4841(3) 0.9886(3) 0.0532(3) 0.0361(7) Uani 1 1 d . . .
C8 C 0.8444(3) 0.7469(3) 0.2748(2) 0.0420(8) Uani 1 1 d . . .
H8A H 0.8623 0.6731 0.2592 0.050 Uiso 1 1 calc R . .
H8B H 0.8603 0.7905 0.2159 0.050 Uiso 1 1 calc R . .
C26 C 0.6393(3) 0.8795(3) 0.0769(2) 0.0381(7) Uani 1 1 d . . .
C9 C 1.0404(3) 0.8588(3) 0.3669(3) 0.0394(8) Uani 1 1 d . . .
H9A H 1.0503 0.9098 0.3125 0.047 Uiso 1 1 calc R . .
H9B H 1.0654 0.7910 0.3436 0.047 Uiso 1 1 calc R . .
C2 C 0.5888(3) 0.7595(3) 0.4683(2) 0.0389(7) Uani 1 1 d . . .
H2A H 0.6340 0.8315 0.4448 0.047 Uiso 1 1 calc R . .
H2B H 0.5114 0.7657 0.4781 0.047 Uiso 1 1 calc R . .
C1 C 0.5689(3) 0.6519(3) 0.3850(3) 0.0417(8) Uani 1 1 d . . .
H1A H 0.5280 0.5806 0.4118 0.050 Uiso 1 1 calc R . .
H1B H 0.5156 0.6541 0.3187 0.050 Uiso 1 1 calc R . .
C21 C 0.4079(3) 0.8936(3) 0.2136(3) 0.0354(7) Uani 1 1 d . . .
C27 C 0.5183(3) 1.1106(3) 0.1245(2) 0.0336(7) Uani 1 1 d . . .
N7 N 0.7124(3) 0.8486(3) 0.0493(2) 0.0540(8) Uani 1 1 d . . .
C4 C 0.7264(3) 0.8243(3) 0.7546(2) 0.0387(7) Uani 1 1 d . . .
H4A H 0.7206 0.8783 0.8167 0.046 Uiso 1 1 calc R . .
H4B H 0.6947 0.7423 0.7660 0.046 Uiso 1 1 calc R . .
C13 C 0.6606(3) 0.5184(3) 0.3110(2) 0.0431(8) Uani 1 1 d . . .
H13A H 0.7256 0.5171 0.2734 0.052 Uiso 1 1 calc R . .
H13B H 0.5848 0.4864 0.2566 0.052 Uiso 1 1 calc R . .
C16 C 0.8900(4) 0.4301(3) 0.6032(3) 0.0569(10) Uani 1 1 d . . .
H16A H 0.8912 0.3726 0.6509 0.068 Uiso 1 1 calc R . .
H16B H 0.9472 0.4279 0.5566 0.068 Uiso 1 1 calc R . .
C14 C 0.6571(3) 0.4399(3) 0.3908(3) 0.0450(8) Uani 1 1 d . . .
H14A H 0.5965 0.4448 0.4329 0.054 Uiso 1 1 calc R . .
H14B H 0.6347 0.3571 0.3530 0.054 Uiso 1 1 calc R . .
C10 C 1.1161(3) 0.9267(3) 0.4727(3) 0.0425(8) Uani 1 1 d . . .
H10A H 1.2002 0.9576 0.4666 0.051 Uiso 1 1 calc R . .
H10B H 1.0914 0.9948 0.4958 0.051 Uiso 1 1 calc R . .
N5 N 0.0996(3) 0.8115(3) 0.1167(3) 0.0687(10) Uani 1 1 d . . .
C6 C 1.0492(3) 0.8880(3) 0.8296(3) 0.0496(9) Uani 1 1 d . . .
H6A H 1.0730 0.9604 0.7992 0.059 Uiso 1 1 calc R . .
H6B H 1.1035 0.9031 0.9004 0.059 Uiso 1 1 calc R . .
C15 C 0.7686(4) 0.3979(3) 0.5359(3) 0.0528(10) Uani 1 1 d . . .
H15A H 0.7417 0.3150 0.4967 0.063 Uiso 1 1 calc R . .
H15B H 0.7122 0.4049 0.5821 0.063 Uiso 1 1 calc R . .
C5 C 0.9241(3) 0.8638(4) 0.8460(3) 0.0484(9) Uani 1 1 d . . .
H5A H 0.8979 0.7903 0.8744 0.058 Uiso 1 1 calc R . .
H5B H 0.9211 0.9296 0.8986 0.058 Uiso 1 1 calc R . .
C11 C 1.1870(3) 0.9123(4) 0.6490(3) 0.0580(11) Uani 1 1 d . . .
H11A H 1.1688 0.9824 0.6790 0.070 Uiso 1 1 calc R . .
H11B H 1.2688 0.9396 0.6364 0.070 Uiso 1 1 calc R . .
C17 C 1.0355(4) 0.5771(4) 0.7386(3) 0.0579(11) Uani 1 1 d . . .
H17A H 1.0994 0.5857 0.6977 0.070 Uiso 1 1 calc R . .
H17B H 1.0352 0.5141 0.7804 0.070 Uiso 1 1 calc R . .
C18 C 1.0583(4) 0.6915(4) 0.8137(3) 0.0552(10) Uani 1 1 d . . .
H18A H 0.9942 0.6813 0.8545 0.066 Uiso 1 1 calc R . .
H18B H 1.1345 0.7110 0.8660 0.066 Uiso 1 1 calc R . .
C12 C 1.1793(3) 0.8310(4) 0.7277(3) 0.0581(11) Uani 1 1 d . . .
H12A H 1.1969 0.7611 0.6962 0.070 Uiso 1 1 calc R . .
H12B H 1.2415 0.8720 0.7936 0.070 Uiso 1 1 calc R . .
O7 O 0.2220(4) 0.5024(4) -0.0731(3) 0.1118(13) Uani 1 1 d . . .
C33 C 0.3254(6) 0.5880(6) -0.0189(4) 0.127(3) Uani 1 1 d . . .
H33A H 0.3138 0.6654 -0.0065 0.152 Uiso 1 1 calc R . .
H33B H 0.3881 0.5939 -0.0608 0.152 Uiso 1 1 calc R . .
C32 C 0.3590(8) 0.5559(9) 0.0813(6) 0.196(4) Uani 1 1 d . . .
H32A H 0.4218 0.5203 0.0774 0.235 Uiso 1 1 calc R . .
H32B H 0.3912 0.6270 0.1393 0.235 Uiso 1 1 calc R . .
C30 C 0.1756(7) 0.4453(9) 0.0054(5) 0.201(5) Uani 1 1 d . . .
H30A H 0.1487 0.3587 -0.0203 0.242 Uiso 1 1 calc R . .
H30B H 0.1058 0.4665 0.0185 0.242 Uiso 1 1 calc R . .
C31 C 0.2631(10) 0.4777(9) 0.1033(7) 0.249(7) Uani 1 1 d . . .
H31A H 0.2358 0.5144 0.1631 0.299 Uiso 1 1 calc R . .
H31B H 0.2812 0.4080 0.1227 0.299 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
O6 K1 O1 116.82(7) . . ?
O6 K1 O4 99.49(7) . . ?
O1 K1 O4 138.38(7) . . ?
O6 K1 O2 94.48(7) . . ?
O1 K1 O2 60.17(6) . . ?
O4 K1 O2 99.40(7) . . ?
O6 K1 O5 60.06(7) . . ?
O1 K1 O5 94.94(7) . . ?
O4 K1 O5 121.78(7) . . ?
O2 K1 O5 133.19(7) . . ?
O6 K1 O3 139.40(7) . . ?
O1 K1 O3 98.53(6) . . ?
O4 K1 O3 59.40(6) . . ?
O2 K1 O3 121.46(7) . . ?
O5 K1 O3 99.68(6) . . ?
O6 K1 N2 59.90(8) . . ?
O1 K1 N2 119.82(7) . . ?
O4 K1 N2 61.12(7) . . ?
O2 K1 N2 60.42(7) . . ?
O5 K1 N2 119.18(7) . . ?
O3 K1 N2 119.70(7) . . ?
O6 K1 N1 119.90(7) . . ?
O1 K1 N1 60.24(6) . . ?
O4 K1 N1 118.98(7) . . ?
O2 K1 N1 119.68(7) . . ?
O5 K1 N1 60.63(7) . . ?
O3 K1 N1 60.43(7) . . ?
N2 K1 N1 179.81(7) . . ?
C7 N1 C1 109.7(2) . . ?
C7 N1 C13 109.9(2) . . ?
C1 N1 C13 110.3(3) . . ?
C7 N1 K1 109.29(18) . . ?
C1 N1 K1 109.54(17) . . ?
C13 N1 K1 108.16(17) . . ?
C8 O3 C9 111.0(2) . . ?
C8 O3 K1 114.83(17) . . ?
C9 O3 K1 115.33(17) . . ?
C2 O1 C3 110.7(2) . . ?
C2 O1 K1 116.00(16) . . ?
C3 O1 K1 115.71(16) . . ?
C22 N4 C21 117.2(3) . . ?
C5 O2 C4 111.7(2) . . ?
C5 O2 K1 119.09(18) . . ?
C4 O2 K1 112.44(17) . . ?
C20 N3 C23 110.3(2) . . ?
C17 O6 C16 111.5(3) . . ?
C17 O6 K1 119.0(2) . . ?
C16 O6 K1 115.94(18) . . ?
C15 O5 C14 109.8(3) . . ?
C15 O5 K1 113.40(18) . . ?
C14 O5 K1 116.16(17) . . ?
O1 C3 C4 108.9(2) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C20 C21 123.9(3) . . ?
N3 C20 C24 116.5(3) . . ?
C21 C20 C24 119.0(3) . . ?
C11 O4 C10 111.0(3) . . ?
C11 O4 K1 117.76(19) . . ?
C10 O4 K1 116.78(18) . . ?
C12 N2 C18 108.9(3) . . ?
C12 N2 C6 109.8(3) . . ?
C18 N2 C6 109.6(3) . . ?
C12 N2 K1 108.62(19) . . ?
C18 N2 K1 111.0(2) . . ?
C6 N2 K1 108.87(18) . . ?
N6 C25 C21 177.9(3) . . ?
N5 C24 C20 179.1(4) . . ?
N1 C7 C8 114.6(3) . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N4 C22 C26 117.9(3) . . ?
N4 C22 C23 117.1(3) . . ?
C26 C22 C23 124.9(3) . . ?
N3 C23 C23 108.3(3) . 2_675 ?
N3 C23 C22 106.9(2) . . ?
C23 C23 C22 115.0(3) 2_675 . ?
N3 C23 C27 111.5(2) . . ?
C23 C23 C27 105.7(3) 2_675 . ?
C22 C23 C27 109.5(3) . . ?
O3 C8 C7 109.5(3) . . ?
O3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N7 C26 C22 178.5(4) . . ?
O3 C9 C10 110.1(2) . . ?
O3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O1 C2 C1 108.4(2) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N4 C21 C20 116.6(3) . . ?
N4 C21 C25 118.9(3) . . ?
C20 C21 C25 122.0(3) . . ?
N8 C27 C23 177.1(3) . . ?
O2 C4 C3 108.6(2) . . ?
O2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N1 C13 C14 114.2(3) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O6 C16 C15 109.6(3) . . ?
O6 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O6 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O5 C14 C13 109.7(3) . . ?
O5 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O4 C10 C9 110.0(3) . . ?
O4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C6 C5 113.7(3) . . ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O5 C15 C16 109.0(3) . . ?
O5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O2 C5 C6 108.7(3) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O4 C11 C12 110.2(3) . . ?
O4 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O6 C17 C18 109.0(3) . . ?
O6 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O6 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 C17 113.2(3) . . ?
N2 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N2 C12 C11 114.4(3) . . ?
N2 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C33 O7 C30 104.9(5) . . ?
O7 C33 C32 107.1(6) . . ?
O7 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
O7 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C31 C32 C33 109.5(7) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O7 C30 C31 110.7(6) . . ?
O7 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
O7 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 103.8(6) . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
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 O6 2.808(2) . ?
K1 O1 2.809(2) . ?
K1 O4 2.811(2) . ?
K1 O2 2.829(2) . ?
K1 O5 2.834(2) . ?
K1 O3 2.862(2) . ?
K1 N2 2.968(3) . ?
K1 N1 3.020(3) . ?
N1 C7 1.468(4) . ?
N1 C1 1.469(4) . ?
N1 C13 1.471(4) . ?
O3 C8 1.421(4) . ?
O3 C9 1.432(4) . ?
O1 C2 1.426(3) . ?
O1 C3 1.432(3) . ?
N4 C22 1.303(4) . ?
N4 C21 1.365(4) . ?
O2 C5 1.419(4) . ?
O2 C4 1.430(4) . ?
N3 C20 1.309(4) . ?
N3 C23 1.466(4) . ?
N6 C25 1.132(4) . ?
O6 C17 1.412(4) . ?
O6 C16 1.434(4) . ?
O5 C15 1.423(4) . ?
O5 C14 1.424(4) . ?
C3 C4 1.483(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 C21 1.421(4) . ?
C20 C24 1.457(4) . ?
O4 C11 1.416(4) . ?
O4 C10 1.419(4) . ?
N8 C27 1.121(4) . ?
N2 C12 1.465(4) . ?
N2 C18 1.472(5) . ?
N2 C6 1.474(4) . ?
C25 C21 1.422(4) . ?
C24 N5 1.134(4) . ?
C7 C8 1.497(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C22 C26 1.426(4) . ?
C22 C23 1.528(4) . ?
C23 C23 1.515(6) 2_675 ?
C23 C27 1.530(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 N7 1.151(4) . ?
C9 C10 1.482(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 C1 1.504(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 C14 1.487(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 C15 1.483(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C6 C5 1.505(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C12 1.497(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 C18 1.502(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O7 C33 1.359(6) . ?
O7 C30 1.392(7) . ?
C33 C32 1.427(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 C31 1.349(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30 C31 1.426(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
