#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:58:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/86/4088621.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_4088621
loop_
_publ_author_name
'Holtrichter-Rößmann, Thorsten'
'Häger, Ina'
'Daniliuc, Constantin-Gabriel'
'Fröhlich, Roland'
'Bergander, Klaus'
'Troll, Carsten'
'Rieger, Bernhard'
'Rojas, René S.'
'Würthwein, Ernst-Ulrich'
_publ_section_title
;
 Catalytically Active N-Acylamidine--Zirconium Complexes: Synthesis,
 Structures, and Application in Ethylene Polymerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1906
_journal_paper_doi               10.1021/acs.organomet.6b00240
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C44 H38 K2 N4 O2'
_chemical_formula_weight         732.98
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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                 107.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6589(4)
_cell_length_b                   15.1951(3)
_cell_length_c                   13.7325(2)
_cell_measurement_reflns_used    4910
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     4303.48(13)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6733
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0507
_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)+(0.0678P)²+3.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                6383
_reflns_number_total             6733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00240_si_006.cif
_cod_data_source_block           erk6522
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4088621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
K1 K -0.14236(4) -0.02028(7) -0.59677(6) 0.0659(3) Uani 1 1 d .
K2 K 0.03703(4) -0.30920(5) -0.26583(5) 0.0508(2) Uani 1 1 d .
O1 O -0.06066(13) -0.08567(19) -0.13165(19) 0.0585(7) Uani 1 1 d .
O2 O 0.24495(12) -0.41437(18) -0.09759(19) 0.0550(6) Uani 1 1 d .
N1 N -0.07812(14) -0.1147(2) -0.4211(2) 0.0496(7) Uani 1 1 d .
N2 N -0.01179(13) -0.1311(2) -0.2512(2) 0.0465(7) Uani 1 1 d .
N3 N 0.08921(16) -0.5499(2) -0.1601(3) 0.0557(7) Uani 1 1 d .
N4 N 0.14308(13) -0.4328(2) -0.2142(2) 0.0482(7) Uani 1 1 d .
C1 C -0.05611(15) -0.0860(2) -0.3293(3) 0.0449(7) Uani 1 1 d .
C2 C -0.01474(16) -0.1183(2) -0.1560(3) 0.0475(8) Uani 1 1 d .
C3 C 0.13851(18) -0.5182(3) -0.1811(3) 0.0508(8) Uani 1 1 d .
C4 C 0.20012(17) -0.3919(3) -0.1749(3) 0.0465(7) Uani 1 1 d .
C11 C -0.05981(17) -0.1994(2) -0.4462(2) 0.0480(8) Uani 1 1 d .
C12 C -0.00713(19) -0.2060(3) -0.4849(3) 0.0579(10) Uani 1 1 d .
C13 C 0.0067(2) -0.2882(4) -0.5179(3) 0.0693(12) Uani 1 1 d .
H13 H 0.0423 -0.2940 -0.5431 0.083 Uiso 1 1 calc R
C14 C -0.0300(3) -0.3606(3) -0.5147(3) 0.0719(13) Uani 1 1 d .
H14 H -0.0198 -0.4153 -0.5378 0.086 Uiso 1 1 calc R
C15 C -0.0823(2) -0.3534(3) -0.4774(3) 0.0634(10) Uani 1 1 d .
H15 H -0.1075 -0.4034 -0.4756 0.076 Uiso 1 1 calc R
C16 C -0.09828(18) -0.2731(3) -0.4425(3) 0.0512(8) Uani 1 1 d .
C17 C -0.1536(2) -0.2651(3) -0.4004(3) 0.0624(10) Uani 1 1 d .
H17A H -0.1822 -0.2183 -0.4356 0.094 Uiso 1 1 calc R
H17B H -0.1373 -0.2516 -0.3279 0.094 Uiso 1 1 calc R
H17C H -0.1773 -0.3202 -0.4100 0.094 Uiso 1 1 calc R
C18 C 0.0322(2) -0.1247(4) -0.4874(4) 0.0781(14) Uani 1 1 d .
H18A H 0.0631 -0.1374 -0.5238 0.117 Uiso 1 1 calc R
H18B H 0.0553 -0.1067 -0.4180 0.117 Uiso 1 1 calc R
H18C H 0.0036 -0.0777 -0.5219 0.117 Uiso 1 1 calc R
C21 C -0.07545(18) 0.0060(3) -0.3144(3) 0.0514(8) Uani 1 1 d .
C22 C -0.0279(2) 0.0675(3) -0.2638(3) 0.0651(10) Uani 1 1 d .
H22 H 0.0155 0.0497 -0.2363 0.078 Uiso 1 1 calc R
C23 C -0.0449(3) 0.1534(4) -0.2546(4) 0.0859(15) Uani 1 1 d .
H23 H -0.0126 0.1941 -0.2213 0.103 Uiso 1 1 calc R
C24 C -0.1078(4) 0.1812(4) -0.2927(5) 0.0937(18) Uani 1 1 d .
H24 H -0.1187 0.2400 -0.2849 0.112 Uiso 1 1 calc R
C25 C -0.1555(3) 0.1212(4) -0.3434(5) 0.0864(16) Uani 1 1 d .
H25 H -0.1990 0.1392 -0.3698 0.104 Uiso 1 1 calc R
C26 C -0.1385(2) 0.0350(3) -0.3546(3) 0.0608(10) Uani 1 1 d .
H26 H -0.1707 -0.0049 -0.3903 0.073 Uiso 1 1 calc R
C31 C 0.04327(18) -0.1505(3) -0.0707(3) 0.0545(9) Uani 1 1 d .
C32 C 0.0370(3) -0.1601(3) 0.0256(3) 0.0765(14) Uani 1 1 d .
H32 H -0.0025 -0.1475 0.0375 0.092 Uiso 1 1 calc R
C33 C 0.0908(3) -0.1892(4) 0.1060(4) 0.1015(19) Uani 1 1 d U
H33 H 0.0876 -0.1946 0.1724 0.122 Uiso 1 1 calc R
C34 C 0.1476(3) -0.2095(5) 0.0875(5) 0.110(2) Uani 1 1 d U
H34 H 0.1833 -0.2295 0.1411 0.132 Uiso 1 1 calc R
C35 C 0.1527(3) -0.2009(4) -0.0076(4) 0.0947(18) Uani 1 1 d U
H35 H 0.1917 -0.2165 -0.0195 0.114 Uiso 1 1 calc R
C36 C 0.1023(2) -0.1699(3) -0.0872(3) 0.0700(12) Uani 1 1 d .
H36 H 0.1074 -0.1619 -0.1522 0.084 Uiso 1 1 calc R
C41 C 0.03835(17) -0.4937(3) -0.1587(3) 0.0505(8) Uani 1 1 d .
C42 C 0.04523(19) -0.4368(3) -0.0746(3) 0.0572(9) Uani 1 1 d .
C43 C -0.0085(2) -0.3871(3) -0.0741(3) 0.0663(11) Uani 1 1 d .
H43 H -0.0051 -0.3489 -0.0189 0.080 Uiso 1 1 calc R
C44 C -0.0663(2) -0.3918(3) -0.1510(4) 0.0749(13) Uani 1 1 d .
H44 H -0.1012 -0.3557 -0.1496 0.090 Uiso 1 1 calc R
C45 C -0.0725(2) -0.4500(3) -0.2303(4) 0.0687(12) Uani 1 1 d .
H45 H -0.1126 -0.4550 -0.2817 0.082 Uiso 1 1 calc R
C46 C -0.02099(18) -0.5014(3) -0.2358(3) 0.0558(9) Uani 1 1 d .
C47 C 0.1067(2) -0.4368(4) 0.0122(3) 0.0787(13) Uani 1 1 d .
H47A H 0.1021 -0.3981 0.0658 0.118 Uiso 1 1 calc R
H47B H 0.1420 -0.4161 -0.0115 0.118 Uiso 1 1 calc R
H47C H 0.1160 -0.4961 0.0389 0.118 Uiso 1 1 calc R
C48 C -0.0275(3) -0.5648(3) -0.3228(4) 0.0773(12) Uani 1 1 d .
H48A H -0.0011 -0.5448 -0.3641 0.116 Uiso 1 1 calc R
H48B H -0.0725 -0.5677 -0.3647 0.116 Uiso 1 1 calc R
H48C H -0.0132 -0.6228 -0.2956 0.116 Uiso 1 1 calc R
C51 C 0.19195(17) -0.5815(3) -0.1778(3) 0.0509(8) Uani 1 1 d .
C52 C 0.22788(16) -0.5762(3) -0.2460(3) 0.0499(8) Uani 1 1 d .
H52 H 0.2180 -0.5323 -0.2966 0.060 Uiso 1 1 calc R
C53 C 0.2777(2) -0.6343(3) -0.2404(3) 0.0599(10) Uani 1 1 d .
H53 H 0.3015 -0.6300 -0.2870 0.072 Uiso 1 1 calc R
C54 C 0.2924(2) -0.6988(3) -0.1664(4) 0.0745(13) Uani 1 1 d .
H54 H 0.3270 -0.7376 -0.1614 0.089 Uiso 1 1 calc R
C55 C 0.2563(3) -0.7065(4) -0.0995(4) 0.0889(16) Uani 1 1 d .
H55 H 0.2656 -0.7514 -0.0501 0.107 Uiso 1 1 calc R
C56 C 0.2064(2) -0.6478(3) -0.1055(4) 0.0732(12) Uani 1 1 d .
H56 H 0.1820 -0.6531 -0.0597 0.088 Uiso 1 1 calc R
C61 C 0.21012(17) -0.3105(2) -0.2305(3) 0.0491(8) Uani 1 1 d .
C62 C 0.17479(18) -0.2953(3) -0.3334(3) 0.0540(9) Uani 1 1 d .
H62 H 0.1415 -0.3339 -0.3684 0.065 Uiso 1 1 calc R
C63 C 0.1899(2) -0.2225(3) -0.3823(4) 0.0700(11) Uani 1 1 d .
H63 H 0.1671 -0.2130 -0.4516 0.084 Uiso 1 1 calc R
C64 C 0.2373(3) -0.1636(4) -0.3328(4) 0.0800(13) Uani 1 1 d .
H64 H 0.2460 -0.1136 -0.3667 0.096 Uiso 1 1 calc R
C65 C 0.2717(3) -0.1800(3) -0.2324(5) 0.0846(14) Uani 1 1 d .
H65 H 0.3047 -0.1409 -0.1976 0.102 Uiso 1 1 calc R
C66 C 0.2587(2) -0.2522(3) -0.1820(3) 0.0634(10) Uani 1 1 d .
H66 H 0.2832 -0.2621 -0.1135 0.076 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
O1 K1 O2 159.32(10) 2_554 4_444
O1 K1 N1 107.26(10) 2_554 .
O2 K1 N1 91.53(9) 4_444 .
O1 K1 C53 72.38(10) 2_554 4_444
O2 K1 C53 87.01(9) 4_444 4_444
N1 K1 C53 160.23(11) . 4_444
O1 K1 C52 96.45(9) 2_554 4_444
O2 K1 C52 63.17(8) 4_444 4_444
N1 K1 C52 151.43(9) . 4_444
C53 K1 C52 24.50(10) 4_444 4_444
O1 K1 C26 102.54(10) 2_554 .
O2 K1 C26 80.98(10) 4_444 .
N1 K1 C26 54.88(9) . .
C53 K1 C26 105.49(11) 4_444 .
C52 K1 C26 105.12(10) 4_444 .
O1 K1 C4 148.17(9) 2_554 4_444
O2 K1 C4 16.73(8) 4_444 4_444
N1 K1 C4 104.51(9) . 4_444
C53 K1 C4 78.40(10) 4_444 4_444
C52 K1 C4 53.91(9) 4_444 4_444
C26 K1 C4 97.10(10) . 4_444
N4 K2 N2 149.38(9) . .
N4 K2 C41 54.17(9) . .
N2 K2 C41 137.56(9) . .
N4 K2 C11 144.94(9) . .
N2 K2 C11 53.47(8) . .
C41 K2 C11 137.43(11) . .
N4 K2 C36 96.29(10) . .
N2 K2 C36 54.92(10) . .
C41 K2 C36 106.78(12) . .
C11 K2 C36 106.23(11) . .
N4 K2 C42 64.32(9) . .
N2 K2 C42 115.45(10) . .
C41 K2 C42 25.56(10) . .
C11 K2 C42 143.85(10) . .
C36 K2 C42 82.67(13) . .
N4 K2 C16 140.13(9) . .
N2 K2 C16 68.38(9) . .
C41 K2 C16 112.17(10) . .
C11 K2 C16 25.30(10) . .
C36 K2 C16 123.13(10) . .
C42 K2 C16 121.70(11) . .
N4 K2 C46 72.17(9) . .
N2 K2 C46 131.11(9) . .
C41 K2 C46 25.12(10) . .
C11 K2 C46 112.36(10) . .
C36 K2 C46 126.12(12) . .
C42 K2 C46 44.35(11) . .
C16 K2 C46 87.18(10) . .
N4 K2 C12 121.78(9) . .
N2 K2 C12 67.05(9) . .
C41 K2 C12 144.37(11) . .
C11 K2 C12 25.06(9) . .
C36 K2 C12 108.84(13) . .
C42 K2 C12 165.12(11) . .
C16 K2 C12 44.22(10) . .
C46 K2 C12 122.13(11) . .
N4 K2 C43 88.84(10) . .
N2 K2 C43 94.27(9) . .
C41 K2 C43 43.38(10) . .
C11 K2 C43 121.48(11) . .
C36 K2 C43 78.25(13) . .
C42 K2 C43 24.53(10) . .
C16 K2 C43 103.69(11) . .
C46 K2 C43 49.92(11) . .
C12 K2 C43 146.34(11) . .
N4 K2 C15 115.66(9) . .
N2 K2 C15 92.64(9) . .
C41 K2 C15 97.01(11) . .
C11 K2 C15 43.32(10) . .
C36 K2 C15 147.55(11) . .
C42 K2 C15 115.23(12) . .
C16 K2 C15 24.54(10) . .
C46 K2 C15 72.63(11) . .
C12 K2 C15 50.16(12) . .
C43 K2 C15 106.49(13) . .
N4 K2 C13 101.95(9) . .
N2 K2 C13 91.26(10) . .
C41 K2 C13 122.59(12) . .
C11 K2 C13 43.01(9) . .
C36 K2 C13 128.97(14) . .
C42 K2 C13 147.89(13) . .
C16 K2 C13 50.10(10) . .
C46 K2 C13 104.84(12) . .
C12 K2 C13 24.32(11) . .
C43 K2 C13 148.24(13) . .
C15 K2 C13 41.94(12) . .
C2 O1 K1 164.0(3) . 2
C4 O2 K1 125.9(2) . 4_545
C1 N1 C11 120.0(3) . .
C1 N1 K1 127.9(2) . .
C11 N1 K1 111.06(19) . .
C2 N2 C1 117.1(3) . .
C2 N2 K2 109.0(2) . .
C1 N2 K2 125.7(2) . .
C3 N3 C41 119.2(3) . .
C4 N4 C3 116.8(3) . .
C4 N4 K2 111.4(2) . .
C3 N4 K2 123.9(2) . .
N1 C1 N2 123.8(3) . .
N1 C1 C21 114.7(3) . .
N2 C1 C21 121.1(3) . .
O1 C2 N2 126.8(3) . .
O1 C2 C31 117.6(3) . .
N2 C2 C31 115.6(3) . .
N3 C3 N4 124.9(3) . .
N3 C3 C51 116.2(3) . .
N4 C3 C51 118.7(3) . .
O2 C4 N4 126.7(4) . .
O2 C4 C61 117.5(3) . .
N4 C4 C61 115.8(3) . .
O2 C4 K1 37.38(17) . 4_545
N4 C4 K1 129.6(2) . 4_545
C61 C4 K1 101.0(2) . 4_545
C12 C11 C16 121.1(3) . .
C12 C11 N1 118.5(4) . .
C16 C11 N1 120.0(3) . .
C12 C11 K2 80.7(2) . .
C16 C11 K2 79.14(19) . .
N1 C11 K2 116.9(2) . .
C13 C12 C11 118.0(4) . .
C13 C12 C18 123.2(4) . .
C11 C12 C18 118.8(4) . .
C13 C12 K2 80.7(2) . .
C11 C12 K2 74.25(19) . .
C18 C12 K2 114.0(3) . .
C14 C13 C12 121.7(4) . .
C14 C13 K2 79.7(2) . .
C12 C13 K2 75.0(2) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
K2 C13 H13 116.7 . .
C13 C14 C15 120.0(4) . .
C13 C14 K2 76.8(3) . .
C15 C14 K2 75.8(2) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
K2 C14 H14 118.3 . .
C14 C15 C16 121.0(5) . .
C14 C15 K2 80.4(3) . .
C16 C15 K2 74.3(2) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
K2 C15 H15 116.3 . .
C15 C16 C11 118.2(4) . .
C15 C16 C17 121.3(4) . .
C11 C16 C17 120.4(3) . .
C15 C16 K2 81.1(2) . .
C11 C16 K2 75.56(19) . .
C17 C16 K2 112.1(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C26 C21 C22 118.1(4) . .
C26 C21 C1 122.0(4) . .
C22 C21 C1 119.8(3) . .
C23 C22 C21 120.1(5) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 121.4(6) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 119.3(5) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 119.5(5) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C21 C26 C25 121.5(5) . .
C21 C26 K1 92.1(2) . .
C25 C26 K1 114.4(3) . .
C21 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
K1 C26 H26 62.5 . .
C32 C31 C36 119.8(4) . .
C32 C31 C2 118.4(4) . .
C36 C31 C2 121.8(3) . .
C31 C32 C33 119.0(5) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C34 C33 C32 120.1(5) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 120.1(5) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 121.6(5) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C35 C36 C31 119.3(5) . .
C35 C36 K2 116.0(4) . .
C31 C36 K2 93.0(3) . .
C35 C36 H36 120.4 . .
C31 C36 H36 120.4 . .
K2 C36 H36 60.9 . .
N3 C41 C46 119.0(4) . .
N3 C41 C42 119.9(3) . .
C46 C41 C42 120.8(3) . .
N3 C41 K2 115.5(2) . .
C46 C41 K2 81.1(2) . .
C42 C41 K2 79.7(2) . .
C43 C42 C41 117.2(4) . .
C43 C42 C47 122.7(4) . .
C41 C42 C47 119.9(4) . .
C43 C42 K2 80.8(2) . .
C41 C42 K2 74.7(2) . .
C47 C42 K2 117.7(3) . .
C44 C43 C42 122.5(4) . .
C44 C43 K2 80.1(2) . .
C42 C43 K2 74.7(2) . .
C44 C43 H43 118.8 . .
C42 C43 H43 118.8 . .
K2 C43 H43 116.9 . .
C43 C44 C45 119.2(4) . .
C43 C44 K2 76.1(3) . .
C45 C44 K2 77.7(3) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
K2 C44 H44 116.6 . .
C44 C45 C46 121.3(4) . .
C44 C45 K2 78.5(3) . .
C46 C45 K2 74.5(2) . .
C44 C45 H45 119.3 . .
C46 C45 H45 119.3 . .
K2 C45 H45 118.4 . .
C45 C46 C41 118.8(4) . .
C45 C46 C48 121.5(4) . .
C41 C46 C48 119.7(4) . .
C45 C46 K2 81.4(3) . .
C41 C46 K2 73.8(2) . .
C48 C46 K2 114.8(3) . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C56 C51 C52 118.4(3) . .
C56 C51 C3 119.7(3) . .
C52 C51 C3 122.0(3) . .
C53 C52 C51 121.0(4) . .
C53 C52 K1 75.2(2) . 4_545
C51 C52 K1 98.9(2) . 4_545
C53 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
K1 C52 H52 95.9 4_545 .
C54 C53 C52 119.8(4) . .
C54 C53 K1 96.1(3) . 4_545
C52 C53 K1 80.3(2) . 4_545
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
K1 C53 H53 93.5 4_545 .
C53 C54 C55 120.1(4) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C54 C55 C56 119.7(4) . .
C54 C55 H55 120.1 . .
C56 C55 H55 120.1 . .
C51 C56 C55 120.9(4) . .
C51 C56 H56 119.5 . .
C55 C56 H56 119.5 . .
C66 C61 C62 118.7(4) . .
C66 C61 C4 119.3(4) . .
C62 C61 C4 121.8(3) . .
C63 C62 C61 118.8(4) . .
C63 C62 K2 122.8(3) . .
C61 C62 K2 88.2(2) . .
C63 C62 H62 120.6 . .
C61 C62 H62 120.6 . .
K2 C62 H62 59.9 . .
C64 C63 C62 122.1(4) . .
C64 C63 H63 118.9 . .
C62 C63 H63 118.9 . .
C63 C64 C65 118.2(5) . .
C63 C64 H64 120.9 . .
C65 C64 H64 120.9 . .
C66 C65 C64 121.3(5) . .
C66 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
C65 C66 C61 120.8(4) . .
C65 C66 H66 119.6 . .
C61 C66 H66 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.544(3) 2_554
K1 O2 2.632(2) 4_444
K1 N1 2.786(3) .
K1 C53 3.213(4) 4_444
K1 C52 3.275(3) 4_444
K1 C26 3.407(4) .
K1 C4 3.512(4) 4_444
K2 N4 2.883(3) .
K2 N2 2.935(3) .
K2 C41 3.163(4) .
K2 C11 3.185(3) .
K2 C36 3.221(5) .
K2 C42 3.225(4) .
K2 C16 3.230(4) .
K2 C46 3.255(4) .
K2 C12 3.266(4) .
K2 C43 3.301(4) .
K2 C15 3.314(4) .
K2 C13 3.336(4) .
O1 C2 1.245(4) .
O1 K1 2.544(3) 2
O2 C4 1.248(4) .
O2 K1 2.632(2) 4_545
N1 C1 1.280(5) .
N1 C11 1.420(5) .
N2 C2 1.342(4) .
N2 C1 1.383(4) .
N3 C3 1.282(5) .
N3 C41 1.398(5) .
N4 C4 1.340(5) .
N4 C3 1.388(5) .
C1 C21 1.491(5) .
C2 C31 1.514(5) .
C3 C51 1.495(5) .
C4 C61 1.504(5) .
C4 K1 3.512(4) 4_545
C11 C12 1.402(5) .
C11 C16 1.406(6) .
C12 C13 1.392(6) .
C12 C18 1.507(7) .
C13 C14 1.367(7) .
C13 H13 0.9400 .
C14 C15 1.382(6) .
C14 H14 0.9400 .
C15 C16 1.393(5) .
C15 H15 0.9400 .
C16 C17 1.486(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C21 C26 1.380(5) .
C21 C22 1.406(6) .
C22 C23 1.373(7) .
C22 H22 0.9400 .
C23 C24 1.369(9) .
C23 H23 0.9400 .
C24 C25 1.394(9) .
C24 H24 0.9400 .
C25 C26 1.382(7) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C31 C32 1.377(6) .
C31 C36 1.396(6) .
C32 C33 1.409(7) .
C32 H32 0.9400 .
C33 C34 1.365(9) .
C33 H33 0.9400 .
C34 C35 1.349(9) .
C34 H34 0.9400 .
C35 C36 1.371(7) .
C35 H35 0.9400 .
C36 H36 0.9400 .
C41 C46 1.398(5) .
C41 C42 1.414(6) .
C42 C43 1.388(6) .
C42 C47 1.491(6) .
C43 C44 1.371(7) .
C43 H43 0.9400 .
C44 C45 1.377(7) .
C44 H44 0.9400 .
C45 C46 1.382(6) .
C45 H45 0.9400 .
C46 C48 1.508(7) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 H48C 0.9700 .
C51 C56 1.382(6) .
C51 C52 1.390(5) .
C52 C53 1.378(5) .
C52 K1 3.275(3) 4_545
C52 H52 0.9400 .
C53 C54 1.377(7) .
C53 K1 3.213(4) 4_545
C53 H53 0.9400 .
C54 C55 1.381(7) .
C54 H54 0.9400 .
C55 C56 1.384(6) .
C55 H55 0.9400 .
C56 H56 0.9400 .
C61 C66 1.382(6) .
C61 C62 1.405(5) .
C62 C63 1.385(6) .
C62 H62 0.9400 .
C63 C64 1.374(7) .
C63 H63 0.9400 .
C64 C65 1.375(8) .
C64 H64 0.9400 .
C65 C66 1.371(7) .
C65 H65 0.9400 .
C66 H66 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 K1 N1 C1 67.9(3) 2_554 .
O2 K1 N1 C1 -103.4(3) 4_444 .
C53 K1 N1 C1 -17.9(5) 4_444 .
C52 K1 N1 C1 -76.8(4) 4_444 .
C26 K1 N1 C1 -25.5(3) . .
C4 K1 N1 C1 -114.0(3) 4_444 .
O1 K1 N1 C11 -100.3(2) 2_554 .
O2 K1 N1 C11 88.4(2) 4_444 .
C53 K1 N1 C11 173.9(3) 4_444 .
C52 K1 N1 C11 114.9(3) 4_444 .
C26 K1 N1 C11 166.3(3) . .
C4 K1 N1 C11 77.8(2) 4_444 .
N4 K2 N2 C2 -71.3(3) . .
C41 K2 N2 C2 27.0(3) . .
C11 K2 N2 C2 150.2(3) . .
C36 K2 N2 C2 -48.8(2) . .
C42 K2 N2 C2 10.7(3) . .
C16 K2 N2 C2 126.7(2) . .
C46 K2 N2 C2 61.3(3) . .
C12 K2 N2 C2 174.6(3) . .
C43 K2 N2 C2 23.6(2) . .
C15 K2 N2 C2 130.4(2) . .
C13 K2 N2 C2 172.3(2) . .
N4 K2 N2 C1 141.5(2) . .
C41 K2 N2 C1 -120.2(3) . .
C11 K2 N2 C1 3.1(2) . .
C36 K2 N2 C1 164.0(3) . .
C42 K2 N2 C1 -136.4(3) . .
C16 K2 N2 C1 -20.5(3) . .
C46 K2 N2 C1 -85.9(3) . .
C12 K2 N2 C1 27.5(3) . .
C43 K2 N2 C1 -123.5(3) . .
C15 K2 N2 C1 -16.8(3) . .
C13 K2 N2 C1 25.2(3) . .
N2 K2 N4 C4 -13.4(3) . .
C41 K2 N4 C4 -138.0(3) . .
C11 K2 N4 C4 98.5(3) . .
C36 K2 N4 C4 -31.8(2) . .
C42 K2 N4 C4 -110.5(2) . .
C16 K2 N4 C4 140.0(2) . .
C46 K2 N4 C4 -157.8(2) . .
C12 K2 N4 C4 85.0(2) . .
C43 K2 N4 C4 -109.8(2) . .
C15 K2 N4 C4 142.4(2) . .
C13 K2 N4 C4 100.3(2) . .
N2 K2 N4 C3 134.5(3) . .
C41 K2 N4 C3 9.9(3) . .
C11 K2 N4 C3 -113.6(3) . .
C36 K2 N4 C3 116.1(3) . .
C42 K2 N4 C3 37.3(3) . .
C16 K2 N4 C3 -72.2(3) . .
C46 K2 N4 C3 -9.9(3) . .
C12 K2 N4 C3 -127.2(3) . .
C43 K2 N4 C3 38.0(3) . .
C15 K2 N4 C3 -69.7(3) . .
C13 K2 N4 C3 -111.9(3) . .
C11 N1 C1 N2 3.5(5) . .
K1 N1 C1 N2 -163.8(2) . .
C11 N1 C1 C21 176.1(3) . .
K1 N1 C1 C21 8.9(4) . .
C2 N2 C1 N1 -150.0(4) . .
K2 N2 C1 N1 -5.2(5) . .
C2 N2 C1 C21 37.8(5) . .
K2 N2 C1 C21 -177.4(2) . .
K1 O1 C2 N2 -74.8(10) 2 .
K1 O1 C2 C31 107.8(8) 2 .
C1 N2 C2 O1 16.5(6) . .
K2 N2 C2 O1 -133.9(4) . .
C1 N2 C2 C31 -166.0(3) . .
K2 N2 C2 C31 43.6(4) . .
C41 N3 C3 N4 -7.5(6) . .
C41 N3 C3 C51 178.0(3) . .
C4 N4 C3 N3 139.2(4) . .
K2 N4 C3 N3 -7.1(5) . .
C4 N4 C3 C51 -46.4(5) . .
K2 N4 C3 C51 167.3(2) . .
K1 O2 C4 N4 109.4(4) 4_545 .
K1 O2 C4 C61 -70.9(4) 4_545 .
C3 N4 C4 O2 -15.8(5) . .
K2 N4 C4 O2 134.6(3) . .
C3 N4 C4 C61 164.5(3) . .
K2 N4 C4 C61 -45.1(3) . .
C3 N4 C4 K1 32.2(4) . 4_545
K2 N4 C4 K1 -177.46(15) . 4_545
C1 N1 C11 C12 -94.4(4) . .
K1 N1 C11 C12 74.9(3) . .
C1 N1 C11 C16 92.4(4) . .
K1 N1 C11 C16 -98.3(3) . .
C1 N1 C11 K2 -0.4(4) . .
K1 N1 C11 K2 168.86(12) . .
N4 K2 C11 C12 -28.0(3) . .
N2 K2 C11 C12 116.0(3) . .
C41 K2 C11 C12 -120.6(3) . .
C36 K2 C11 C12 99.9(3) . .
C42 K2 C11 C12 -160.2(2) . .
C16 K2 C11 C12 -124.4(3) . .
C46 K2 C11 C12 -118.5(2) . .
C43 K2 C11 C12 -174.2(2) . .
C15 K2 C11 C12 -93.6(3) . .
C13 K2 C11 C12 -30.5(3) . .
N4 K2 C11 C16 96.4(2) . .
N2 K2 C11 C16 -119.6(2) . .
C41 K2 C11 C16 3.8(3) . .
C36 K2 C11 C16 -135.7(2) . .
C42 K2 C11 C16 -35.8(3) . .
C46 K2 C11 C16 5.9(2) . .
C12 K2 C11 C16 124.4(3) . .
C43 K2 C11 C16 -49.8(2) . .
C15 K2 C11 C16 30.8(2) . .
C13 K2 C11 C16 93.9(3) . .
N4 K2 C11 N1 -145.3(2) . .
N2 K2 C11 N1 -1.3(2) . .
C41 K2 C11 N1 122.2(3) . .
C36 K2 C11 N1 -17.4(3) . .
C42 K2 C11 N1 82.6(3) . .
C16 K2 C11 N1 118.3(3) . .
C46 K2 C11 N1 124.2(3) . .
C12 K2 C11 N1 -117.3(4) . .
C43 K2 C11 N1 68.5(3) . .
C15 K2 C11 N1 149.1(3) . .
C13 K2 C11 N1 -147.8(3) . .
C16 C11 C12 C13 -1.1(5) . .
N1 C11 C12 C13 -174.3(3) . .
K2 C11 C12 C13 70.1(3) . .
C16 C11 C12 C18 179.7(4) . .
N1 C11 C12 C18 6.6(5) . .
K2 C11 C12 C18 -109.1(3) . .
C16 C11 C12 K2 -71.2(3) . .
N1 C11 C12 K2 115.6(3) . .
N4 K2 C12 C13 38.8(3) . .
N2 K2 C12 C13 -174.3(3) . .
C41 K2 C12 C13 -32.7(3) . .
C11 K2 C12 C13 -122.7(4) . .
C36 K2 C12 C13 149.2(3) . .
C42 K2 C12 C13 -71.4(5) . .
C16 K2 C12 C13 -92.3(3) . .
C46 K2 C12 C13 -49.1(3) . .
C43 K2 C12 C13 -113.7(3) . .
C15 K2 C12 C13 -59.6(3) . .
N4 K2 C12 C11 161.5(2) . .
N2 K2 C12 C11 -51.7(2) . .
C41 K2 C12 C11 90.0(3) . .
C36 K2 C12 C11 -88.1(3) . .
C42 K2 C12 C11 51.3(5) . .
C16 K2 C12 C11 30.4(2) . .
C46 K2 C12 C11 73.6(3) . .
C43 K2 C12 C11 9.0(4) . .
C15 K2 C12 C11 63.1(2) . .
C13 K2 C12 C11 122.7(4) . .
N4 K2 C12 C18 -83.5(3) . .
N2 K2 C12 C18 63.3(3) . .
C41 K2 C12 C18 -155.0(3) . .
C11 K2 C12 C18 115.0(4) . .
C36 K2 C12 C18 26.8(3) . .
C42 K2 C12 C18 166.2(4) . .
C16 K2 C12 C18 145.3(3) . .
C46 K2 C12 C18 -171.4(3) . .
C43 K2 C12 C18 124.0(3) . .
C15 K2 C12 C18 178.1(3) . .
C13 K2 C12 C18 -122.3(4) . .
C11 C12 C13 C14 1.0(6) . .
C18 C12 C13 C14 -179.9(4) . .
K2 C12 C13 C14 67.5(4) . .
C11 C12 C13 K2 -66.5(3) . .
C18 C12 C13 K2 112.6(4) . .
N4 K2 C13 C14 86.0(3) . .
N2 K2 C13 C14 -121.8(3) . .
C41 K2 C13 C14 31.1(3) . .
C11 K2 C13 C14 -95.5(3) . .
C36 K2 C13 C14 -165.6(2) . .
C42 K2 C13 C14 25.7(4) . .
C16 K2 C13 C14 -61.7(3) . .
C46 K2 C13 C14 11.5(3) . .
C12 K2 C13 C14 -127.0(4) . .
C43 K2 C13 C14 -21.6(4) . .
C15 K2 C13 C14 -29.3(2) . .
N4 K2 C13 C12 -147.0(3) . .
N2 K2 C13 C12 5.2(3) . .
C41 K2 C13 C12 158.1(2) . .
C11 K2 C13 C12 31.5(2) . .
C36 K2 C13 C12 -38.6(3) . .
C42 K2 C13 C12 152.8(2) . .
C16 K2 C13 C12 65.3(2) . .
C46 K2 C13 C12 138.5(3) . .
C43 K2 C13 C12 105.4(3) . .
C15 K2 C13 C12 97.7(3) . .
C12 C13 C14 C15 -0.3(6) . .
K2 C13 C14 C15 64.7(4) . .
C12 C13 C14 K2 -65.1(4) . .
N4 K2 C14 C13 -98.5(2) . .
N2 K2 C14 C13 60.8(3) . .
C41 K2 C14 C13 -153.6(2) . .
C11 K2 C14 C13 62.6(2) . .
C36 K2 C14 C13 23.7(4) . .
C42 K2 C14 C13 -163.5(2) . .
C16 K2 C14 C13 96.5(3) . .
C46 K2 C14 C13 -168.8(3) . .
C12 K2 C14 C13 29.1(2) . .
C43 K2 C14 C13 166.2(2) . .
C15 K2 C14 C13 126.1(4) . .
N4 K2 C14 C15 135.5(3) . .
N2 K2 C14 C15 -65.2(3) . .
C41 K2 C14 C15 80.3(3) . .
C11 K2 C14 C15 -63.4(3) . .
C36 K2 C14 C15 -102.4(4) . .
C42 K2 C14 C15 70.5(3) . .
C16 K2 C14 C15 -29.5(3) . .
C46 K2 C14 C15 65.2(3) . .
C12 K2 C14 C15 -97.0(3) . .
C43 K2 C14 C15 40.1(3) . .
C13 K2 C14 C15 -126.1(4) . .
C13 C14 C15 C16 -0.2(6) . .
K2 C14 C15 C16 65.1(3) . .
C13 C14 C15 K2 -65.3(4) . .
N4 K2 C15 C14 -50.1(3) . .
N2 K2 C15 C14 117.8(3) . .
C41 K2 C15 C14 -103.6(3) . .
C11 K2 C15 C14 94.4(3) . .
C36 K2 C15 C14 119.0(3) . .
C42 K2 C15 C14 -122.4(3) . .
C16 K2 C15 C14 126.1(4) . .
C46 K2 C15 C14 -109.7(3) . .
C12 K2 C15 C14 61.0(3) . .
C43 K2 C15 C14 -147.0(3) . .
C13 K2 C15 C14 28.8(3) . .
N4 K2 C15 C16 -176.3(2) . .
N2 K2 C15 C16 -8.3(3) . .
C41 K2 C15 C16 130.3(3) . .
C11 K2 C15 C16 -31.8(2) . .
C36 K2 C15 C16 -7.1(4) . .
C42 K2 C15 C16 111.5(3) . .
C46 K2 C15 C16 124.1(3) . .
C12 K2 C15 C16 -65.2(3) . .
C43 K2 C15 C16 86.9(3) . .
C13 K2 C15 C16 -97.3(3) . .
C14 C15 C16 C11 0.0(5) . .
K2 C15 C16 C11 68.3(3) . .
C14 C15 C16 C17 -178.8(4) . .
K2 C15 C16 C17 -110.5(3) . .
C14 C15 C16 K2 -68.3(4) . .
C12 C11 C16 C15 0.7(5) . .
N1 C11 C16 C15 173.7(3) . .
K2 C11 C16 C15 -71.4(3) . .
C12 C11 C16 C17 179.4(3) . .
N1 C11 C16 C17 -7.5(5) . .
K2 C11 C16 C17 107.4(3) . .
C12 C11 C16 K2 72.0(3) . .
N1 C11 C16 K2 -114.9(3) . .
N4 K2 C16 C15 5.2(3) . .
N2 K2 C16 C15 171.0(3) . .
C41 K2 C16 C15 -54.9(3) . .
C11 K2 C16 C15 122.3(3) . .
C36 K2 C16 C15 175.5(3) . .
C42 K2 C16 C15 -81.6(3) . .
C46 K2 C16 C15 -52.3(3) . .
C12 K2 C16 C15 92.2(3) . .
C43 K2 C16 C15 -99.8(3) . .
C13 K2 C16 C15 59.8(3) . .
N4 K2 C16 C11 -117.1(2) . .
N2 K2 C16 C11 48.73(19) . .
C41 K2 C16 C11 -177.19(19) . .
C36 K2 C16 C11 53.2(2) . .
C42 K2 C16 C11 156.10(19) . .
C46 K2 C16 C11 -174.6(2) . .
C12 K2 C16 C11 -30.08(19) . .
C43 K2 C16 C11 137.9(2) . .
C15 K2 C16 C11 -122.3(3) . .
C13 K2 C16 C11 -62.5(2) . .
N4 K2 C16 C17 125.5(3) . .
N2 K2 C16 C17 -68.7(3) . .
C41 K2 C16 C17 65.4(3) . .
C11 K2 C16 C17 -117.4(4) . .
C36 K2 C16 C17 -64.2(3) . .
C42 K2 C16 C17 38.7(3) . .
C46 K2 C16 C17 68.0(3) . .
C12 K2 C16 C17 -147.5(3) . .
C43 K2 C16 C17 20.5(3) . .
C15 K2 C16 C17 120.3(4) . .
C13 K2 C16 C17 -179.9(3) . .
N1 C1 C21 C26 46.4(5) . .
N2 C1 C21 C26 -140.7(4) . .
N1 C1 C21 C22 -129.5(4) . .
N2 C1 C21 C22 43.4(5) . .
C26 C21 C22 C23 0.6(6) . .
C1 C21 C22 C23 176.6(4) . .
C21 C22 C23 C24 0.8(8) . .
C22 C23 C24 C25 -0.9(8) . .
C23 C24 C25 C26 -0.2(8) . .
C22 C21 C26 C25 -1.8(6) . .
C1 C21 C26 C25 -177.7(4) . .
C22 C21 C26 K1 118.8(3) . .
C1 C21 C26 K1 -57.1(3) . .
C24 C25 C26 C21 1.6(7) . .
C24 C25 C26 K1 -107.5(5) . .
O1 K1 C26 C21 -66.3(3) 2_554 .
O2 K1 C26 C21 134.5(3) 4_444 .
N1 K1 C26 C21 36.1(2) . .
C53 K1 C26 C21 -141.2(3) 4_444 .
C52 K1 C26 C21 -166.6(2) 4_444 .
C4 K1 C26 C21 138.9(3) 4_444 .
O1 K1 C26 C25 60.0(4) 2_554 .
O2 K1 C26 C25 -99.3(4) 4_444 .
N1 K1 C26 C25 162.4(4) . .
C53 K1 C26 C25 -14.9(4) 4_444 .
C52 K1 C26 C25 -40.4(4) 4_444 .
C4 K1 C26 C25 -94.8(4) 4_444 .
O1 C2 C31 C32 13.9(6) . .
N2 C2 C31 C32 -163.8(4) . .
O1 C2 C31 C36 -165.7(4) . .
N2 C2 C31 C36 16.6(6) . .
C36 C31 C32 C33 0.3(8) . .
C2 C31 C32 C33 -179.3(5) . .
C31 C32 C33 C34 -1.6(9) . .
C32 C33 C34 C35 0.7(11) . .
C33 C34 C35 C36 1.6(11) . .
C34 C35 C36 C31 -2.9(10) . .
C34 C35 C36 K2 -112.8(6) . .
C32 C31 C36 C35 2.0(8) . .
C2 C31 C36 C35 -178.5(5) . .
C32 C31 C36 K2 124.2(4) . .
C2 C31 C36 K2 -56.2(4) . .
N4 K2 C36 C35 -18.2(4) . .
N2 K2 C36 C35 173.1(5) . .
C41 K2 C36 C35 36.3(4) . .
C11 K2 C36 C35 -171.0(4) . .
C42 K2 C36 C35 44.8(4) . .
C16 K2 C36 C35 168.1(4) . .
C46 K2 C36 C35 54.3(5) . .
C12 K2 C36 C35 -144.9(4) . .
C43 K2 C36 C35 69.3(4) . .
C15 K2 C36 C35 171.6(4) . .
C13 K2 C36 C35 -129.1(4) . .
N4 K2 C36 C31 -142.9(3) . .
N2 K2 C36 C31 48.4(2) . .
C41 K2 C36 C31 -88.5(3) . .
C11 K2 C36 C31 64.2(3) . .
C42 K2 C36 C31 -79.9(3) . .
C16 K2 C36 C31 43.3(3) . .
C46 K2 C36 C31 -70.5(3) . .
C12 K2 C36 C31 90.4(3) . .
C43 K2 C36 C31 -55.4(3) . .
C15 K2 C36 C31 46.9(4) . .
C13 K2 C36 C31 106.1(3) . .
C3 N3 C41 C46 109.9(4) . .
C3 N3 C41 C42 -76.6(5) . .
C3 N3 C41 K2 16.0(4) . .
N4 K2 C41 N3 -12.6(2) . .
N2 K2 C41 N3 -154.2(2) . .
C11 K2 C41 N3 122.4(3) . .
C36 K2 C41 N3 -98.2(3) . .
C42 K2 C41 N3 -118.3(4) . .
C16 K2 C41 N3 124.1(3) . .
C46 K2 C41 N3 118.0(4) . .
C12 K2 C41 N3 83.6(3) . .
C43 K2 C41 N3 -149.3(4) . .
C15 K2 C41 N3 104.1(3) . .
C13 K2 C41 N3 68.3(3) . .
N4 K2 C41 C46 -130.6(2) . .
N2 K2 C41 C46 87.9(2) . .
C11 K2 C41 C46 4.4(3) . .
C36 K2 C41 C46 143.8(2) . .
C42 K2 C41 C46 123.7(3) . .
C16 K2 C41 C46 6.2(2) . .
C12 K2 C41 C46 -34.4(3) . .
C43 K2 C41 C46 92.8(3) . .
C15 K2 C41 C46 -13.9(2) . .
C13 K2 C41 C46 -49.7(2) . .
N4 K2 C41 C42 105.7(2) . .
N2 K2 C41 C42 -35.9(3) . .
C11 K2 C41 C42 -119.4(2) . .
C36 K2 C41 C42 20.1(2) . .
C16 K2 C41 C42 -117.6(2) . .
C46 K2 C41 C42 -123.7(3) . .
C12 K2 C41 C42 -158.1(2) . .
C43 K2 C41 C42 -31.0(2) . .
C15 K2 C41 C42 -137.6(2) . .
C13 K2 C41 C42 -173.4(2) . .
N3 C41 C42 C43 -175.6(3) . .
C46 C41 C42 C43 -2.2(5) . .
K2 C41 C42 C43 70.9(3) . .
N3 C41 C42 C47 0.0(5) . .
C46 C41 C42 C47 173.4(4) . .
K2 C41 C42 C47 -113.5(4) . .
N3 C41 C42 K2 113.5(3) . .
C46 C41 C42 K2 -73.1(3) . .
N4 K2 C42 C43 178.3(3) . .
N2 K2 C42 C43 32.4(3) . .
C41 K2 C42 C43 -121.6(4) . .
C11 K2 C42 C43 -29.8(4) . .
C36 K2 C42 C43 77.7(3) . .
C16 K2 C42 C43 -46.9(3) . .
C46 K2 C42 C43 -91.3(3) . .
C12 K2 C42 C43 -63.9(5) . .
C15 K2 C42 C43 -73.9(3) . .
C13 K2 C42 C43 -111.2(3) . .
N4 K2 C42 C41 -60.0(2) . .
N2 K2 C42 C41 154.0(2) . .
C11 K2 C42 C41 91.8(3) . .
C36 K2 C42 C41 -160.6(2) . .
C16 K2 C42 C41 74.7(2) . .
C46 K2 C42 C41 30.3(2) . .
C12 K2 C42 C41 57.7(5) . .
C43 K2 C42 C41 121.6(4) . .
C15 K2 C42 C41 47.7(2) . .
C13 K2 C42 C41 10.5(3) . .
N4 K2 C42 C47 56.1(3) . .
N2 K2 C42 C47 -89.8(3) . .
C41 K2 C42 C47 116.1(4) . .
C11 K2 C42 C47 -152.1(3) . .
C36 K2 C42 C47 -44.5(3) . .
C16 K2 C42 C47 -169.1(3) . .
C46 K2 C42 C47 146.5(4) . .
C12 K2 C42 C47 173.9(4) . .
C43 K2 C42 C47 -122.2(5) . .
C15 K2 C42 C47 163.9(3) . .
C13 K2 C42 C47 126.6(3) . .
C41 C42 C43 C44 -0.1(6) . .
C47 C42 C43 C44 -175.6(4) . .
K2 C42 C43 C44 67.4(4) . .
C41 C42 C43 K2 -67.4(3) . .
C47 C42 C43 K2 117.1(4) . .
N4 K2 C43 C44 -129.3(3) . .
N2 K2 C43 C44 81.2(3) . .
C41 K2 C43 C44 -95.5(3) . .
C11 K2 C43 C44 32.1(3) . .
C36 K2 C43 C44 134.1(3) . .
C42 K2 C43 C44 -127.8(4) . .
C16 K2 C43 C44 12.5(3) . .
C46 K2 C43 C44 -61.8(3) . .
C12 K2 C43 C44 27.6(4) . .
C15 K2 C43 C44 -12.8(3) . .
C13 K2 C43 C44 -18.1(4) . .
N4 K2 C43 C42 -1.5(3) . .
N2 K2 C43 C42 -151.0(3) . .
C41 K2 C43 C42 32.3(2) . .
C11 K2 C43 C42 159.9(3) . .
C36 K2 C43 C42 -98.2(3) . .
C16 K2 C43 C42 140.2(3) . .
C46 K2 C43 C42 66.0(3) . .
C12 K2 C43 C42 155.4(3) . .
C15 K2 C43 C42 115.0(3) . .
C13 K2 C43 C42 109.6(3) . .
C42 C43 C44 C45 2.4(7) . .
K2 C43 C44 C45 67.0(4) . .
C42 C43 C44 K2 -64.7(4) . .
N4 K2 C44 C43 52.8(3) . .
N2 K2 C44 C43 -99.7(3) . .
C41 K2 C44 C43 62.7(3) . .
C11 K2 C44 C43 -152.5(3) . .
C36 K2 C44 C43 -44.9(3) . .
C42 K2 C44 C43 28.7(2) . .
C16 K2 C44 C43 -167.7(3) . .
C46 K2 C44 C43 96.0(3) . .
C12 K2 C44 C43 -161.9(2) . .
C15 K2 C44 C43 167.7(3) . .
C13 K2 C44 C43 168.4(3) . .
N4 K2 C44 C45 -71.9(3) . .
N2 K2 C44 C45 135.6(3) . .
C41 K2 C44 C45 -62.0(3) . .
C11 K2 C44 C45 82.8(3) . .
C36 K2 C44 C45 -169.6(3) . .
C42 K2 C44 C45 -96.0(3) . .
C16 K2 C44 C45 67.6(3) . .
C46 K2 C44 C45 -28.7(2) . .
C12 K2 C44 C45 73.4(3) . .
C43 K2 C44 C45 -124.7(4) . .
C15 K2 C44 C45 43.0(3) . .
C13 K2 C44 C45 43.7(3) . .
C43 C44 C45 C46 -2.5(7) . .
K2 C44 C45 C46 63.7(4) . .
C43 C44 C45 K2 -66.2(4) . .
N4 K2 C45 C44 111.9(3) . .
N2 K2 C45 C44 -47.1(3) . .
C41 K2 C45 C44 96.2(3) . .
C11 K2 C45 C44 -100.9(3) . .
C36 K2 C45 C44 11.8(3) . .
C42 K2 C45 C44 62.1(3) . .
C16 K2 C45 C44 -106.9(3) . .
C46 K2 C45 C44 127.4(4) . .
C12 K2 C45 C44 -119.2(3) . .
C43 K2 C45 C44 29.8(2) . .
C15 K2 C45 C44 -132.4(3) . .
C13 K2 C45 C44 -143.8(3) . .
N4 K2 C45 C46 -15.4(3) . .
N2 K2 C45 C46 -174.5(2) . .
C41 K2 C45 C46 -31.2(2) . .
C11 K2 C45 C46 131.7(2) . .
C36 K2 C45 C46 -115.6(3) . .
C42 K2 C45 C46 -65.2(2) . .
C16 K2 C45 C46 125.7(3) . .
C12 K2 C45 C46 113.4(2) . .
C43 K2 C45 C46 -97.6(3) . .
C15 K2 C45 C46 100.2(3) . .
C13 K2 C45 C46 88.8(3) . .
C44 C45 C46 C41 0.3(6) . .
K2 C45 C46 C41 66.0(3) . .
C44 C45 C46 C48 -179.6(4) . .
K2 C45 C46 C48 -113.9(4) . .
C44 C45 C46 K2 -65.8(4) . .
N3 C41 C46 C45 175.5(4) . .
C42 C41 C46 C45 2.1(6) . .
K2 C41 C46 C45 -70.2(4) . .
N3 C41 C46 C48 -4.5(5) . .
C42 C41 C46 C48 -178.0(4) . .
K2 C41 C46 C48 109.7(4) . .
N3 C41 C46 K2 -114.2(3) . .
C42 C41 C46 K2 72.3(3) . .
N4 K2 C46 C45 163.8(3) . .
N2 K2 C46 C45 7.0(3) . .
C41 K2 C46 C45 123.5(4) . .
C11 K2 C46 C45 -53.3(3) . .
C36 K2 C46 C45 79.1(3) . .
C42 K2 C46 C45 92.6(3) . .
C16 K2 C46 C45 -50.8(3) . .
C12 K2 C46 C45 -79.3(3) . .
C43 K2 C46 C45 59.8(3) . .
C15 K2 C46 C45 -70.9(3) . .
C13 K2 C46 C45 -98.1(3) . .
N4 K2 C46 C41 40.3(2) . .
N2 K2 C46 C41 -116.5(2) . .
C11 K2 C46 C41 -176.8(2) . .
C36 K2 C46 C41 -44.4(2) . .
C42 K2 C46 C41 -30.9(2) . .
C16 K2 C46 C41 -174.3(2) . .
C12 K2 C46 C41 157.1(2) . .
C43 K2 C46 C41 -63.7(2) . .
C15 K2 C46 C41 165.6(2) . .
C13 K2 C46 C41 138.4(2) . .
N4 K2 C46 C48 -75.4(3) . .
N2 K2 C46 C48 127.8(3) . .
C41 K2 C46 C48 -115.7(4) . .
C11 K2 C46 C48 67.5(3) . .
C36 K2 C46 C48 -160.1(3) . .
C42 K2 C46 C48 -146.6(4) . .
C16 K2 C46 C48 70.0(3) . .
C12 K2 C46 C48 41.4(3) . .
C43 K2 C46 C48 -179.4(4) . .
C15 K2 C46 C48 49.9(3) . .
C13 K2 C46 C48 22.7(3) . .
N3 C3 C51 C56 -35.8(6) . .
N4 C3 C51 C56 149.3(4) . .
N3 C3 C51 C52 144.0(4) . .
N4 C3 C51 C52 -30.9(5) . .
C56 C51 C52 C53 -1.4(6) . .
C3 C51 C52 C53 178.9(4) . .
C56 C51 C52 K1 -79.4(4) . 4_545
C3 C51 C52 K1 100.8(3) . 4_545
C51 C52 C53 C54 -0.1(6) . .
K1 C52 C53 C54 91.6(4) 4_545 .
C51 C52 C53 K1 -91.6(3) . 4_545
C52 C53 C54 C55 1.6(7) . .
K1 C53 C54 C55 83.9(5) 4_545 .
C53 C54 C55 C56 -1.6(9) . .
C52 C51 C56 C55 1.3(7) . .
C3 C51 C56 C55 -178.9(5) . .
C54 C55 C56 C51 0.2(9) . .
O2 C4 C61 C66 -16.6(5) . .
N4 C4 C61 C66 163.1(3) . .
K1 C4 C61 C66 -52.4(3) 4_545 .
O2 C4 C61 C62 158.3(3) . .
N4 C4 C61 C62 -22.0(5) . .
K1 C4 C61 C62 122.6(3) 4_545 .
C66 C61 C62 C63 0.0(5) . .
C4 C61 C62 C63 -175.0(3) . .
C66 C61 C62 K2 -127.0(3) . .
C4 C61 C62 K2 58.1(3) . .
N4 K2 C62 C63 -173.3(4) . .
N2 K2 C62 C63 -22.1(4) . .
C41 K2 C62 C63 -180.0(3) . .
C11 K2 C62 C63 32.7(4) . .
C36 K2 C62 C63 -73.3(4) . .
C42 K2 C62 C63 -153.8(3) . .
C16 K2 C62 C63 52.8(4) . .
C46 K2 C62 C63 156.1(3) . .
C12 K2 C62 C63 37.0(3) . .
C43 K2 C62 C63 -142.1(3) . .
C15 K2 C62 C63 76.9(4) . .
C13 K2 C62 C63 61.2(4) . .
N4 K2 C62 C61 -49.6(2) . .
N2 K2 C62 C61 101.6(2) . .
C41 K2 C62 C61 -56.3(2) . .
C11 K2 C62 C61 156.3(2) . .
C36 K2 C62 C61 50.4(2) . .
C42 K2 C62 C61 -30.1(3) . .
C16 K2 C62 C61 176.5(2) . .
C46 K2 C62 C61 -80.3(2) . .
C12 K2 C62 C61 160.6(2) . .
C43 K2 C62 C61 -18.5(3) . .
C15 K2 C62 C61 -159.5(2) . .
C13 K2 C62 C61 -175.1(3) . .
C61 C62 C63 C64 -1.6(6) . .
K2 C62 C63 C64 106.6(5) . .
C62 C63 C64 C65 2.0(8) . .
C63 C64 C65 C66 -1.0(8) . .
C64 C65 C66 C61 -0.6(8) . .
C62 C61 C66 C65 1.1(6) . .
C4 C61 C66 C65 176.1(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.231 0.000 0.079 341 26 ' '
2 0.731 0.500 0.053 341 26 ' '
