#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303469.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_4303469
loop_
_publ_author_name
'Martina E. Judmaier'
'Andreas Wallner'
'Gregor N. Stipicic'
'Karl Kirchner'
'Judith Baumgartner'
'Ferdinand Belaj'
'Nadia C. Mösch-Zanetti'
_publ_contact_author_address
; Institut für Chemie, Bereich Anorganische Chemie,
  Karl-Franzens Universität Graz,
  Schubertstr. 1,
  A-8010 Graz,
  Austria
;
_publ_contact_author_email       ferdinand.belaj@uni-graz.at
_publ_contact_author_fax         43(316)3809835
_publ_contact_author_name        'Ferdinand Belaj'
_publ_contact_author_phone       43(316)3805288
_publ_section_title
;
Molybdenum(VI) Dioxo Complexes with Tridentate Phenolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10211
_journal_page_last               10221
_journal_paper_doi               10.1021/ic901201s
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C80 H140 K4 N8 O4'
_chemical_formula_sum            'C80 H140 K4 N8 O4'
_chemical_formula_weight         1434.40
_chemical_name_systematic
; Potassium 2-[[[2-(dimethylamino)ethyl]methylamino]methyl]-4,6-bis(1,1-di-
methylethyl)-phenolate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.818(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.046(3)
_cell_length_b                   18.085(3)
_cell_length_c                   13.499(2)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      19.56
_cell_volume                     4346.1(12)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            10238
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.78
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+1.5718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                6859
_reflns_number_total             8508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901201s_si_002_2.cif
_cod_data_source_block           KLNMe2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.55357(2) 0.45232(2) 0.63385(3) 0.01947(10) Uani 1 1 d . . .
O1 O 0.59042(7) 0.54251(7) 0.50347(9) 0.0194(3) Uani 1 1 d . . .
C11 C 0.63306(10) 0.55170(10) 0.44686(14) 0.0168(4) Uani 1 1 d . . .
C12 C 0.64515(10) 0.49201(10) 0.38491(14) 0.0172(4) Uani 1 1 d . . .
C13 C 0.69816(10) 0.49740(10) 0.33641(14) 0.0190(4) Uani 1 1 d . . .
H13 H 0.7070 0.4555 0.3001 0.022(4) Uiso 1 1 calc R . .
C14 C 0.73895(10) 0.56184(10) 0.33879(15) 0.0196(4) Uani 1 1 d . . .
C15 C 0.72353(10) 0.62169(10) 0.39319(14) 0.0198(4) Uani 1 1 d . . .
H15 H 0.7496 0.6667 0.3946 0.022(4) Uiso 1 1 calc R . .
C16 C 0.67222(10) 0.61951(10) 0.44563(14) 0.0185(4) Uani 1 1 d . . .
C21 C 0.59604(10) 0.42416(10) 0.36643(14) 0.0188(4) Uani 1 1 d . . .
H211 H 0.6202 0.3833 0.3417 0.018(3) Uiso 1 1 calc R . .
H212 H 0.5915 0.4088 0.4343 0.018(3) Uiso 1 1 calc R . .
N21 N 0.51997(8) 0.43732(8) 0.28715(12) 0.0202(3) Uani 1 1 d . . .
C22 C 0.47236(12) 0.37284(12) 0.28237(18) 0.0334(5) Uani 1 1 d . . .
H221 H 0.4220 0.3818 0.2304 0.047(4) Uiso 1 1 calc R . .
H222 H 0.4690 0.3643 0.3523 0.047(4) Uiso 1 1 calc R . .
H223 H 0.4942 0.3292 0.2612 0.047(4) Uiso 1 1 calc R . .
C23 C 0.52053(11) 0.45516(11) 0.18086(15) 0.0261(4) Uani 1 1 d . . .
H231 H 0.5116 0.4095 0.1376 0.042(5) Uiso 1 1 calc R A 1
H232 H 0.5705 0.4748 0.1873 0.042(5) Uiso 1 1 calc R A 1
C24 C 0.45997(13) 0.51244(15) 0.12526(18) 0.0312(6) Uani 0.863(3) 1 d P B 1
H241 H 0.4563 0.5168 0.0505 0.037(5) Uiso 0.863(3) 1 calc PR B 1
H242 H 0.4110 0.4943 0.1254 0.037(5) Uiso 0.863(3) 1 calc PR B 1
N24 N 0.47382(9) 0.58516(10) 0.17338(13) 0.0275(4) Uani 1 1 d . . .
C25 C 0.54216(13) 0.61888(14) 0.16590(19) 0.0308(6) Uani 0.863(3) 1 d P B 1
H251 H 0.5862 0.5900 0.2082 0.034(4) Uiso 0.863(3) 1 calc PR B 1
H252 H 0.5471 0.6697 0.1928 0.034(4) Uiso 0.863(3) 1 calc PR B 1
H253 H 0.5387 0.6194 0.0917 0.034(4) Uiso 0.863(3) 1 calc PR B 1
C26 C 0.41013(15) 0.63458(17) 0.1206(2) 0.0450(8) Uani 0.863(3) 1 d P B 1
H261 H 0.4033 0.6389 0.0453 0.052(5) Uiso 0.863(3) 1 calc PR B 1
H262 H 0.4203 0.6836 0.1537 0.052(5) Uiso 0.863(3) 1 calc PR B 1
H263 H 0.3644 0.6142 0.1275 0.052(5) Uiso 0.863(3) 1 calc PR B 1
C27 C 0.5345(7) 0.5368(7) 0.1602(10) 0.017(3) Uiso 0.137(3) 1 d P B 2
H271 H 0.5841 0.5526 0.2106 0.021 Uiso 0.137(3) 1 calc PR B 2
H272 H 0.5348 0.5421 0.0874 0.021 Uiso 0.137(3) 1 calc PR B 2
C28 C 0.4866(10) 0.6600(9) 0.1574(14) 0.037(4) Uiso 0.137(3) 1 d P B 2
H281 H 0.4465 0.6903 0.1663 0.045 Uiso 0.137(3) 1 calc PR B 2
H282 H 0.4870 0.6667 0.0855 0.045 Uiso 0.137(3) 1 calc PR B 2
H283 H 0.5351 0.6753 0.2091 0.045 Uiso 0.137(3) 1 calc PR B 2
C29 C 0.4009(9) 0.5612(9) 0.0856(13) 0.034(4) Uiso 0.137(3) 1 d P B 2
H291 H 0.3909 0.5091 0.0955 0.041 Uiso 0.137(3) 1 calc PR B 2
H292 H 0.4060 0.5677 0.0164 0.041 Uiso 0.137(3) 1 calc PR B 2
H293 H 0.3591 0.5916 0.0890 0.041 Uiso 0.137(3) 1 calc PR B 2
C31 C 0.79098(11) 0.56697(11) 0.27427(16) 0.0254(4) Uani 1 1 d . . .
C32 C 0.74289(13) 0.55722(13) 0.15627(17) 0.0338(5) Uani 1 1 d . . .
H321 H 0.7747 0.5626 0.1135 0.035(4) Uiso 1 1 calc R . .
H322 H 0.7033 0.5949 0.1353 0.035(4) Uiso 1 1 calc R . .
H323 H 0.7200 0.5079 0.1450 0.035(4) Uiso 1 1 calc R . .
C33 C 0.83128(13) 0.64142(12) 0.2878(2) 0.0388(6) Uani 1 1 d . . .
H331 H 0.8606 0.6496 0.3630 0.045(4) Uiso 1 1 calc R . .
H332 H 0.7941 0.6810 0.2618 0.045(4) Uiso 1 1 calc R . .
H333 H 0.8650 0.6414 0.2473 0.045(4) Uiso 1 1 calc R . .
C34 C 0.85040(12) 0.50541(12) 0.3072(2) 0.0367(5) Uani 1 1 d . . .
H341 H 0.8827 0.5124 0.3815 0.045(4) Uiso 1 1 calc R . .
H342 H 0.8810 0.5073 0.2622 0.045(4) Uiso 1 1 calc R . .
H343 H 0.8254 0.4572 0.2991 0.045(4) Uiso 1 1 calc R . .
C41 C 0.65698(11) 0.68920(10) 0.50061(15) 0.0234(4) Uani 1 1 d . . .
C42 C 0.57201(11) 0.70599(11) 0.46126(17) 0.0278(4) Uani 1 1 d . . .
H421 H 0.5531 0.7125 0.3842 0.035(4) Uiso 1 1 calc R . .
H422 H 0.5634 0.7514 0.4949 0.035(4) Uiso 1 1 calc R . .
H423 H 0.5456 0.6648 0.4797 0.035(4) Uiso 1 1 calc R . .
C43 C 0.69551(14) 0.75832(11) 0.47726(19) 0.0362(5) Uani 1 1 d . . .
H431 H 0.7501 0.7520 0.5074 0.039(4) Uiso 1 1 calc R . .
H432 H 0.6811 0.8018 0.5090 0.039(4) Uiso 1 1 calc R . .
H433 H 0.6799 0.7653 0.4004 0.039(4) Uiso 1 1 calc R . .
C44 C 0.68652(12) 0.67807(12) 0.62135(16) 0.0289(5) Uani 1 1 d . . .
H441 H 0.6631 0.6341 0.6387 0.035(3) Uiso 1 1 calc R . .
H442 H 0.6742 0.7215 0.6554 0.035(3) Uiso 1 1 calc R . .
H443 H 0.7411 0.6715 0.6470 0.035(3) Uiso 1 1 calc R . .
K2 K 0.75081(2) 0.50219(2) 0.63792(3) 0.02589(11) Uani 1 1 d . . .
O2 O 0.69260(7) 0.40712(7) 0.72499(10) 0.0229(3) Uani 1 1 d . . .
C51 C 0.74857(10) 0.36761(10) 0.78704(15) 0.0193(4) Uani 1 1 d . . .
C52 C 0.79746(10) 0.39677(10) 0.88608(15) 0.0200(4) Uani 1 1 d . . .
C53 C 0.85639(10) 0.35512(10) 0.95411(15) 0.0215(4) Uani 1 1 d . . .
H53 H 0.8867 0.3762 1.0199 0.024(4) Uiso 1 1 calc R . .
C54 C 0.87275(10) 0.28384(10) 0.92974(15) 0.0214(4) Uani 1 1 d . . .
C55 C 0.82581(10) 0.25597(10) 0.83241(15) 0.0214(4) Uani 1 1 d . . .
H55 H 0.8359 0.2076 0.8133 0.024(4) Uiso 1 1 calc R . .
C56 C 0.76507(10) 0.29398(10) 0.76107(15) 0.0206(4) Uani 1 1 d . . .
C61 C 0.78591(11) 0.47467(10) 0.91554(15) 0.0224(4) Uani 1 1 d . . .
H611 H 0.7314 0.4835 0.8970 0.024(4) Uiso 1 1 calc R . .
H612 H 0.8102 0.4805 0.9932 0.024(4) Uiso 1 1 calc R . .
N61 N 0.81658(9) 0.53130(8) 0.86210(12) 0.0210(3) Uani 1 1 d . . .
C62 C 0.79416(13) 0.60489(11) 0.88481(17) 0.0294(5) Uani 1 1 d . . .
H621 H 0.8136 0.6133 0.9615 0.037(4) Uiso 1 1 calc R . .
H622 H 0.7392 0.6083 0.8580 0.037(4) Uiso 1 1 calc R . .
H623 H 0.8147 0.6424 0.8501 0.037(4) Uiso 1 1 calc R . .
C63 C 0.89913(11) 0.52597(11) 0.89839(15) 0.0242(4) Uani 1 1 d . . .
H631 H 0.9139 0.4732 0.9088 0.027(4) Uiso 1 1 calc R . .
H632 H 0.9210 0.5511 0.9678 0.027(4) Uiso 1 1 calc R . .
C64 C 0.93149(11) 0.55998(11) 0.82149(16) 0.0284(5) Uani 1 1 d . . .
H641 H 0.9159 0.6125 0.8101 0.030(4) Uiso 1 1 calc R . .
H642 H 0.9870 0.5587 0.8534 0.030(4) Uiso 1 1 calc R . .
N64 N 0.90776(10) 0.52235(12) 0.71886(15) 0.0376(5) Uani 1 1 d . . .
C65 C 0.93568(16) 0.56280(19) 0.6474(2) 0.0599(8) Uani 1 1 d . . .
H651 H 0.9159 0.6133 0.6386 0.055(5) Uiso 1 1 calc R . .
H652 H 0.9193 0.5380 0.5783 0.055(5) Uiso 1 1 calc R . .
H653 H 0.9907 0.5643 0.6770 0.055(5) Uiso 1 1 calc R . .
C66 C 0.93443(16) 0.44572(15) 0.7293(2) 0.0563(8) Uani 1 1 d . . .
H661 H 0.9891 0.4449 0.7650 0.072(5) Uiso 1 1 calc R . .
H662 H 0.9212 0.4235 0.6587 0.072(5) Uiso 1 1 calc R . .
H663 H 0.9108 0.4175 0.7710 0.072(5) Uiso 1 1 calc R . .
C71 C 0.94258(11) 0.24207(10) 1.00156(16) 0.0237(4) Uani 1 1 d . . .
C72 C 1.01178(11) 0.27389(12) 0.98255(18) 0.0331(5) Uani 1 1 d . . .
H721 H 1.0059 0.2672 0.9080 0.033(3) Uiso 1 1 calc R . .
H722 H 1.0570 0.2480 1.0277 0.033(3) Uiso 1 1 calc R . .
H723 H 1.0164 0.3267 0.9999 0.033(3) Uiso 1 1 calc R . .
C73 C 0.95298(12) 0.25054(11) 1.11915(16) 0.0313(5) Uani 1 1 d . . .
H731 H 0.9980 0.2235 1.1626 0.031(3) Uiso 1 1 calc R . .
H732 H 0.9089 0.2305 1.1314 0.031(3) Uiso 1 1 calc R . .
H733 H 0.9587 0.3030 1.1385 0.031(3) Uiso 1 1 calc R . .
C74 C 0.93764(12) 0.15907(11) 0.97623(17) 0.0296(5) Uani 1 1 d . . .
H741 H 0.9379 0.1516 0.9044 0.033(3) Uiso 1 1 calc R . .
H742 H 0.8911 0.1390 0.9808 0.033(3) Uiso 1 1 calc R . .
H743 H 0.9808 0.1336 1.0273 0.033(3) Uiso 1 1 calc R . .
C81 C 0.71664(11) 0.25771(11) 0.65554(16) 0.0269(4) Uani 1 1 d . . .
C82 C 0.74393(12) 0.17960(12) 0.64274(18) 0.0349(5) Uani 1 1 d . . .
H821 H 0.7960 0.1820 0.6457 0.045(4) Uiso 1 1 calc R . .
H822 H 0.7121 0.1591 0.5743 0.045(4) Uiso 1 1 calc R . .
H823 H 0.7411 0.1479 0.7001 0.045(4) Uiso 1 1 calc R . .
C83 C 0.71964(13) 0.30405(12) 0.56208(17) 0.0357(5) Uani 1 1 d . . .
H831 H 0.6984 0.3531 0.5643 0.041(4) Uiso 1 1 calc R . .
H832 H 0.6905 0.2795 0.4954 0.041(4) Uiso 1 1 calc R . .
H833 H 0.7719 0.3092 0.5668 0.041(4) Uiso 1 1 calc R . .
C84 C 0.63497(12) 0.25121(12) 0.6515(2) 0.0378(6) Uani 1 1 d . . .
H841 H 0.6330 0.2172 0.7070 0.053(4) Uiso 1 1 calc R . .
H842 H 0.6032 0.2322 0.5820 0.053(4) Uiso 1 1 calc R . .
H843 H 0.6168 0.3000 0.6629 0.053(4) 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'
K K 0.2009 0.2494 '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'
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 O1 92.38(4) . . ?
O2 K1 O1 159.83(4) . 3_666 yes
O1 K1 O1 88.12(4) . 3_666 ?
O2 K1 N21 126.20(5) . 3_666 ?
O1 K1 N21 95.62(4) . 3_666 ?
O1 K1 N21 73.73(4) 3_666 3_666 ?
O2 K1 N24 88.85(5) . 3_666 ?
O1 K1 N24 154.75(5) . 3_666 yes
O1 K1 N24 99.22(4) 3_666 3_666 ?
N21 K1 N24 63.96(5) 3_666 3_666 ?
C11 O1 K1 145.66(11) . . ?
C11 O1 K1 106.45(10) . 3_666 ?
K1 O1 K1 91.88(4) . 3_666 ?
C11 O1 K2 71.23(9) . . ?
K1 O1 K2 84.47(4) . . ?
K1 O1 K2 167.24(5) 3_666 . yes
O1 C11 C12 120.45(15) . . ?
O1 C11 C16 123.17(16) . . ?
C12 C11 C16 116.35(15) . . ?
C13 C12 C11 121.12(16) . . ?
C13 C12 C21 119.41(16) . . ?
C11 C12 C21 119.36(15) . . ?
C12 C13 C14 122.71(17) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 116.11(16) . . ?
C13 C14 C31 120.23(16) . . ?
C15 C14 C31 123.33(16) . . ?
C16 C15 C14 124.09(17) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C15 C16 C11 119.29(16) . . ?
C15 C16 C41 120.42(16) . . ?
C11 C16 C41 120.29(15) . . ?
N21 C21 C12 112.21(14) . . ?
N21 C21 H211 109.2 . . ?
C12 C21 H211 109.2 . . ?
N21 C21 H212 109.2 . . ?
C12 C21 H212 109.2 . . ?
H211 C21 H212 107.9 . . ?
C22 N21 C23 110.48(16) . . ?
C22 N21 C21 109.57(15) . . ?
C23 N21 C21 113.22(14) . . ?
C22 N21 K1 101.24(12) . 3_666 ?
C23 N21 K1 112.63(11) . 3_666 ?
C21 N21 K1 109.02(10) . 3_666 ?
N21 C22 H221 109.5 . . ?
N21 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
N21 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
N21 C23 C24 111.09(17) . . ?
N21 C23 C27 116.5(5) . . ?
C24 C23 C27 54.0(5) . . ?
N21 C23 H231 109.4 . . ?
C24 C23 H231 109.4 . . ?
C27 C23 H231 134.1 . . ?
N21 C23 H232 109.4 . . ?
C24 C23 H232 109.4 . . ?
C27 C23 H232 56.7 . . ?
H231 C23 H232 108.0 . . ?
N24 C24 C23 114.10(18) . . ?
N24 C24 H241 108.7 . . ?
C23 C24 H241 108.7 . . ?
N24 C24 H242 108.7 . . ?
C23 C24 H242 108.7 . . ?
H241 C24 H242 107.6 . . ?
C28 N24 C24 145.0(7) . . ?
C28 N24 C26 59.9(7) . . ?
C24 N24 C26 110.3(2) . . ?
C28 N24 C25 52.1(7) . . ?
C24 N24 C25 111.70(18) . . ?
C26 N24 C25 108.16(18) . . ?
C28 N24 C27 111.0(9) . . ?
C24 N24 C27 56.3(5) . . ?
C26 N24 C27 146.0(5) . . ?
C25 N24 C27 60.0(5) . . ?
C28 N24 C29 108.2(9) . . ?
C24 N24 C29 55.0(6) . . ?
C26 N24 C29 55.4(6) . . ?
C25 N24 C29 130.1(6) . . ?
C27 N24 C29 105.5(8) . . ?
C28 N24 K1 117.2(7) . 3_666 ?
C24 N24 K1 97.33(12) . 3_666 ?
C26 N24 K1 101.30(13) . 3_666 ?
C25 N24 K1 126.96(13) . 3_666 ?
C27 N24 K1 111.0(5) . 3_666 ?
C29 N24 K1 102.9(6) . 3_666 ?
N24 C25 H251 109.5 . . ?
N24 C25 H252 109.5 . . ?
N24 C25 H253 109.5 . . ?
N24 C26 H261 109.5 . . ?
N24 C26 H262 109.5 . . ?
N24 C26 H263 109.5 . . ?
N24 C27 C23 110.2(8) . . ?
N24 C27 H271 109.6 . . ?
C23 C27 H271 109.6 . . ?
N24 C27 H272 109.6 . . ?
C23 C27 H272 109.6 . . ?
H271 C27 H272 108.1 . . ?
N24 C28 H281 109.5 . . ?
N24 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
N24 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
N24 C29 H291 109.5 . . ?
N24 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
N24 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C33 C31 C34 108.48(17) . . ?
C33 C31 C14 112.52(16) . . ?
C34 C31 C14 110.42(16) . . ?
C33 C31 C32 108.26(18) . . ?
C34 C31 C32 108.83(18) . . ?
C14 C31 C32 108.24(16) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C44 C41 C43 107.60(17) . . ?
C44 C41 C16 110.05(16) . . ?
C43 C41 C16 112.38(16) . . ?
C44 C41 C42 109.55(16) . . ?
C43 C41 C42 106.74(17) . . ?
C16 C41 C42 110.42(15) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
O2 K2 N64 118.95(5) . . ?
O2 K2 N61 74.75(4) . . ?
N64 K2 N61 64.15(5) . . ?
O2 K2 O1 85.84(4) . . ?
N64 K2 O1 154.70(5) . . yes
N61 K2 O1 123.59(4) . . ?
C51 O2 K2 105.94(10) . . ?
C51 O2 K1 157.98(11) . . ?
K2 O2 K1 96.06(4) . . ?
O2 C51 C52 120.55(16) . . ?
O2 C51 C56 123.19(17) . . ?
C52 C51 C56 116.26(16) . . ?
C53 C52 C51 121.43(17) . . ?
C53 C52 C61 119.52(17) . . ?
C51 C52 C61 119.03(16) . . ?
C52 C53 C54 122.72(18) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C55 115.77(17) . . ?
C53 C54 C71 121.47(17) . . ?
C55 C54 C71 122.53(17) . . ?
C54 C55 C56 124.67(17) . . ?
C54 C55 H55 117.7 . . ?
C56 C55 H55 117.7 . . ?
C55 C56 C51 119.13(17) . . ?
C55 C56 C81 120.34(17) . . ?
C51 C56 C81 120.53(16) . . ?
N61 C61 C52 113.46(15) . . ?
N61 C61 H611 108.9 . . ?
C52 C61 H611 108.9 . . ?
N61 C61 H612 108.9 . . ?
C52 C61 H612 108.9 . . ?
H611 C61 H612 107.7 . . ?
C62 N61 C63 110.25(15) . . ?
C62 N61 C61 109.31(15) . . ?
C63 N61 C61 110.51(15) . . ?
C62 N61 K2 109.62(12) . . ?
C63 N61 K2 110.56(11) . . ?
C61 N61 K2 106.53(11) . . ?
N61 C62 H621 109.5 . . ?
N61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
N61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
N61 C63 C64 113.05(16) . . ?
N61 C63 H631 109.0 . . ?
C64 C63 H631 109.0 . . ?
N61 C63 H632 109.0 . . ?
C64 C63 H632 109.0 . . ?
H631 C63 H632 107.8 . . ?
N64 C64 C63 113.35(16) . . ?
N64 C64 H641 108.9 . . ?
C63 C64 H641 108.9 . . ?
N64 C64 H642 108.9 . . ?
C63 C64 H642 108.9 . . ?
H641 C64 H642 107.7 . . ?
C65 N64 C64 109.37(19) . . ?
C65 N64 C66 110.1(2) . . ?
C64 N64 C66 111.7(2) . . ?
C65 N64 K2 113.30(15) . . ?
C64 N64 K2 110.81(12) . . ?
C66 N64 K2 101.45(14) . . ?
N64 C65 H651 109.5 . . ?
N64 C65 H652 109.5 . . ?
H651 C65 H652 109.5 . . ?
N64 C65 H653 109.5 . . ?
H651 C65 H653 109.5 . . ?
H652 C65 H653 109.5 . . ?
N64 C66 H661 109.5 . . ?
N64 C66 H662 109.5 . . ?
H661 C66 H662 109.5 . . ?
N64 C66 H663 109.5 . . ?
H661 C66 H663 109.5 . . ?
H662 C66 H663 109.5 . . ?
C74 C71 C73 107.64(16) . . ?
C74 C71 C54 111.67(16) . . ?
C73 C71 C54 111.57(16) . . ?
C74 C71 C72 108.45(17) . . ?
C73 C71 C72 109.34(17) . . ?
C54 C71 C72 108.11(15) . . ?
C71 C72 H721 109.5 . . ?
C71 C72 H722 109.5 . . ?
H721 C72 H722 109.5 . . ?
C71 C72 H723 109.5 . . ?
H721 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?
C71 C73 H731 109.5 . . ?
C71 C73 H732 109.5 . . ?
H731 C73 H732 109.5 . . ?
C71 C73 H733 109.5 . . ?
H731 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?
C71 C74 H741 109.5 . . ?
C71 C74 H742 109.5 . . ?
H741 C74 H742 109.5 . . ?
C71 C74 H743 109.5 . . ?
H741 C74 H743 109.5 . . ?
H742 C74 H743 109.5 . . ?
C83 C81 C82 107.30(18) . . ?
C83 C81 C84 110.18(18) . . ?
C82 C81 C84 107.66(17) . . ?
C83 C81 C56 110.06(17) . . ?
C82 C81 C56 112.34(16) . . ?
C84 C81 C56 109.27(17) . . ?
C81 C82 H821 109.5 . . ?
C81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
C81 C83 H831 109.5 . . ?
C81 C83 H832 109.5 . . ?
H831 C83 H832 109.5 . . ?
C81 C83 H833 109.5 . . ?
H831 C83 H833 109.5 . . ?
H832 C83 H833 109.5 . . ?
C81 C84 H841 109.5 . . ?
C81 C84 H842 109.5 . . ?
H841 C84 H842 109.5 . . ?
C81 C84 H843 109.5 . . ?
H841 C84 H843 109.5 . . ?
H842 C84 H843 109.5 . . ?
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 2.6226(13) . yes
K1 O1 2.6699(13) . yes
K1 O1 2.7116(14) 3_666 yes
K1 N21 2.8537(16) 3_666 yes
K1 N24 2.9100(17) 3_666 yes
O1 C11 1.309(2) . yes
O1 K1 2.7116(14) 3_666 ?
C11 C12 1.433(2) . ?
C11 C16 1.438(2) . ?
C12 C13 1.388(2) . ?
C12 C21 1.509(2) . ?
C13 C14 1.395(3) . ?
C13 H13 0.95 . ?
C14 C15 1.397(3) . ?
C14 C31 1.537(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.95 . ?
C16 C41 1.542(3) . ?
C21 N21 1.483(2) . yes
C21 H211 0.99 . ?
C21 H212 0.99 . ?
N21 C22 1.464(2) . yes
N21 C23 1.474(2) . yes
N21 K1 2.8537(16) 3_666 ?
C22 H221 0.98 . ?
C22 H222 0.98 . ?
C22 H223 0.98 . ?
C23 C24 1.534(3) . ?
C23 C27 1.542(13) . ?
C23 H231 0.99 . ?
C23 H232 0.99 . ?
C24 N24 1.449(3) . yes
C24 H241 0.99 . ?
C24 H242 0.99 . ?
N24 C28 1.406(17) . ?
N24 C26 1.471(3) . yes
N24 C25 1.473(3) . yes
N24 C27 1.509(13) . ?
N24 C29 1.533(16) . ?
N24 K1 2.9100(17) 3_666 ?
C25 H251 0.98 . ?
C25 H252 0.98 . ?
C25 H253 0.98 . ?
C26 H261 0.98 . ?
C26 H262 0.98 . ?
C26 H263 0.98 . ?
C27 H271 0.99 . ?
C27 H272 0.99 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
C31 C33 1.528(3) . ?
C31 C34 1.536(3) . ?
C31 C32 1.540(3) . ?
C32 H321 0.98 . ?
C32 H322 0.98 . ?
C32 H323 0.98 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C41 C44 1.537(3) . ?
C41 C43 1.538(3) . ?
C41 C42 1.543(3) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
K2 O2 2.5480(14) . yes
K2 N64 2.8181(19) . yes
K2 N61 2.8827(17) . yes
K2 O1 3.0359(14) . yes
O2 C51 1.309(2) . yes
C51 C52 1.431(3) . ?
C51 C56 1.440(3) . ?
C52 C53 1.392(3) . ?
C52 C61 1.501(3) . ?
C53 C54 1.393(3) . ?
C53 H53 0.95 . ?
C54 C55 1.395(3) . ?
C54 C71 1.537(3) . ?
C55 C56 1.395(3) . ?
C55 H55 0.95 . ?
C56 C81 1.542(3) . ?
C61 N61 1.487(2) . yes
C61 H611 0.99 . ?
C61 H612 0.99 . ?
N61 C62 1.463(2) . yes
N61 C63 1.474(2) . yes
C62 H621 0.98 . ?
C62 H622 0.98 . ?
C62 H623 0.98 . ?
C63 C64 1.513(3) . ?
C63 H631 0.99 . ?
C63 H632 0.99 . ?
C64 N64 1.463(3) . yes
C64 H641 0.99 . ?
C64 H642 0.99 . ?
N64 C65 1.454(3) . yes
N64 C66 1.466(3) . yes
C65 H651 0.98 . ?
C65 H652 0.98 . ?
C65 H653 0.98 . ?
C66 H661 0.98 . ?
C66 H662 0.98 . ?
C66 H663 0.98 . ?
C71 C74 1.535(3) . ?
C71 C73 1.536(3) . ?
C71 C72 1.541(3) . ?
C72 H721 0.98 . ?
C72 H722 0.98 . ?
C72 H723 0.98 . ?
C73 H731 0.98 . ?
C73 H732 0.98 . ?
C73 H733 0.98 . ?
C74 H741 0.98 . ?
C74 H742 0.98 . ?
C74 H743 0.98 . ?
C81 C83 1.532(3) . ?
C81 C82 1.536(3) . ?
C81 C84 1.541(3) . ?
C82 H821 0.98 . ?
C82 H822 0.98 . ?
C82 H823 0.98 . ?
C83 H831 0.98 . ?
C83 H832 0.98 . ?
C83 H833 0.98 . ?
C84 H841 0.98 . ?
C84 H842 0.98 . ?
C84 H843 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 K1 O1 C11 36.43(19) . . . . ?
O1 K1 O1 C11 -123.4(2) 3_666 . . . ?
N21 K1 O1 C11 163.16(19) 3_666 . . . ?
N24 K1 O1 C11 128.78(19) 3_666 . . . ?
O2 K1 O1 K1 159.82(4) . . . 3_666 ?
O1 K1 O1 K1 0.0 3_666 . . 3_666 ?
N21 K1 O1 K1 -73.45(4) 3_666 . . 3_666 ?
N24 K1 O1 K1 -107.83(10) 3_666 . . 3_666 ?
O2 K1 O1 K2 -7.92(4) . . . . yes
O1 K1 O1 K2 -167.75(5) 3_666 . . . yes
N21 K1 O1 K2 118.80(4) 3_666 . . . ?
N24 K1 O1 K2 84.43(10) 3_666 . . . ?
K1 O1 C11 C12 42.3(3) . . . . ?
K1 O1 C11 C12 -77.19(16) 3_666 . . . ?
K2 O1 C11 C12 89.64(15) . . . . ?
K1 O1 C11 C16 -135.28(16) . . . . ?
K1 O1 C11 C16 105.19(16) 3_666 . . . ?
K2 O1 C11 C16 -87.98(16) . . . . ?
O1 C11 C12 C13 -170.90(16) . . . . ?
C16 C11 C12 C13 6.9(2) . . . . ?
O1 C11 C12 C21 13.0(2) . . . . ?
C16 C11 C12 C21 -169.21(15) . . . . ?
C11 C12 C13 C14 -4.3(3) . . . . ?
C21 C12 C13 C14 171.79(16) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C12 C13 C14 C31 -173.81(17) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C31 C14 C15 C16 175.07(17) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C14 C15 C16 C41 -178.01(17) . . . . ?
O1 C11 C16 C15 172.33(16) . . . . ?
C12 C11 C16 C15 -5.4(2) . . . . ?
O1 C11 C16 C41 -8.3(3) . . . . ?
C12 C11 C16 C41 173.95(16) . . . . ?
C13 C12 C21 N21 -100.75(19) . . . . ?
C11 C12 C21 N21 75.4(2) . . . . ?
C12 C21 N21 C22 -173.06(16) . . . . ?
C12 C21 N21 C23 63.1(2) . . . . ?
C12 C21 N21 K1 -63.10(15) . . . 3_666 ?
C22 N21 C23 C24 92.9(2) . . . . ?
C21 N21 C23 C24 -143.78(17) . . . . ?
K1 N21 C23 C24 -19.51(19) 3_666 . . . ?
C22 N21 C23 C27 152.2(5) . . . . ?
C21 N21 C23 C27 -84.5(6) . . . . ?
K1 N21 C23 C27 39.8(6) 3_666 . . . ?
N21 C23 C24 N24 67.8(2) . . . . ?
C27 C23 C24 N24 -40.3(6) . . . . ?
C23 C24 N24 C28 118.5(12) . . . . ?
C23 C24 N24 C26 -175.31(18) . . . . ?
C23 C24 N24 C25 64.4(2) . . . . ?
C23 C24 N24 C27 40.0(6) . . . . ?
C23 C24 N24 C29 -171.0(8) . . . . ?
C23 C24 N24 K1 -70.35(17) . . . 3_666 ?
C28 N24 C27 C23 178.6(9) . . . . ?
C24 N24 C27 C23 -38.5(5) . . . . ?
C26 N24 C27 C23 -114.4(8) . . . . ?
C25 N24 C27 C23 167.8(10) . . . . ?
C29 N24 C27 C23 -64.5(10) . . . . ?
K1 N24 C27 C23 46.3(8) 3_666 . . . ?
N21 C23 C27 N24 -60.6(9) . . . . ?
C24 C23 C27 N24 37.2(5) . . . . ?
C13 C14 C31 C33 -179.49(18) . . . . ?
C15 C14 C31 C33 7.2(3) . . . . ?
C13 C14 C31 C34 -58.1(2) . . . . ?
C15 C14 C31 C34 128.6(2) . . . . ?
C13 C14 C31 C32 60.9(2) . . . . ?
C15 C14 C31 C32 -112.4(2) . . . . ?
C15 C16 C41 C44 -112.45(19) . . . . ?
C11 C16 C41 C44 68.2(2) . . . . ?
C15 C16 C41 C43 7.4(3) . . . . ?
C11 C16 C41 C43 -171.89(17) . . . . ?
C15 C16 C41 C42 126.49(18) . . . . ?
C11 C16 C41 C42 -52.8(2) . . . . ?
C11 O1 K2 O2 -147.21(10) . . . . ?
K1 O1 K2 O2 8.17(4) . . . . ?
K1 O1 K2 O2 -65.7(2) 3_666 . . . ?
C11 O1 K2 N64 43.80(15) . . . . ?
K1 O1 K2 N64 -160.81(10) . . . . ?
K1 O1 K2 N64 125.4(2) 3_666 . . . ?
C11 O1 K2 N61 144.18(10) . . . . ?
K1 O1 K2 N61 -60.43(5) . . . . ?
K1 O1 K2 N61 -134.3(2) 3_666 . . . ?
N64 K2 O2 C51 -12.76(13) . . . . ?
N61 K2 O2 C51 -60.91(11) . . . . ?
O1 K2 O2 C51 172.60(11) . . . . ?
N64 K2 O2 K1 166.32(5) . . . . ?
N61 K2 O2 K1 118.17(5) . . . . ?
O1 K2 O2 K1 -8.33(4) . . . . ?
O1 K1 O2 C51 -172.9(3) . . . . ?
O1 K1 O2 C51 -81.9(3) 3_666 . . . ?
N21 K1 O2 C51 88.4(3) 3_666 . . . ?
N24 K1 O2 C51 32.3(3) 3_666 . . . ?
O1 K1 O2 K2 9.46(4) . . . . ?
O1 K1 O2 K2 100.48(12) 3_666 . . . ?
N21 K1 O2 K2 -89.28(6) 3_666 . . . ?
N24 K1 O2 K2 -145.31(5) 3_666 . . . ?
K2 O2 C51 C52 75.84(17) . . . . ?
K1 O2 C51 C52 -101.7(3) . . . . ?
K2 O2 C51 C56 -103.87(17) . . . . ?
K1 O2 C51 C56 78.6(4) . . . . ?
O2 C51 C52 C53 178.74(17) . . . . ?
C56 C51 C52 C53 -1.5(3) . . . . ?
O2 C51 C52 C61 -2.9(3) . . . . ?
C56 C51 C52 C61 176.87(16) . . . . ?
C51 C52 C53 C54 1.6(3) . . . . ?
C61 C52 C53 C54 -176.82(17) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C52 C53 C54 C71 174.14(17) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C71 C54 C55 C56 -175.14(18) . . . . ?
C54 C55 C56 C51 0.6(3) . . . . ?
C54 C55 C56 C81 -179.83(18) . . . . ?
O2 C51 C56 C55 -179.77(17) . . . . ?
C52 C51 C56 C55 0.5(3) . . . . ?
O2 C51 C56 C81 0.6(3) . . . . ?
C52 C51 C56 C81 -179.10(17) . . . . ?
C53 C52 C61 N61 99.6(2) . . . . ?
C51 C52 C61 N61 -78.8(2) . . . . ?
C52 C61 N61 C62 172.70(16) . . . . ?
C52 C61 N61 C63 -65.8(2) . . . . ?
C52 C61 N61 K2 54.33(17) . . . . ?
O2 K2 N61 C62 -115.99(13) . . . . ?
N64 K2 N61 C62 110.42(13) . . . . ?
O1 K2 N61 C62 -41.72(14) . . . . ?
O2 K2 N61 C63 122.27(12) . . . . ?
N64 K2 N61 C63 -11.32(11) . . . . ?
O1 K2 N61 C63 -163.47(10) . . . . ?
O2 K2 N61 C61 2.17(10) . . . . ?
N64 K2 N61 C61 -131.42(12) . . . . ?
O1 K2 N61 C61 76.44(11) . . . . ?
C62 N61 C63 C64 -80.6(2) . . . . ?
C61 N61 C63 C64 158.47(16) . . . . ?
K2 N61 C63 C64 40.78(18) . . . . ?
N61 C63 C64 N64 -63.8(2) . . . . ?
C63 C64 N64 C65 174.7(2) . . . . ?
C63 C64 N64 C66 -63.2(2) . . . . ?
C63 C64 N64 K2 49.1(2) . . . . ?
O2 K2 N64 C65 164.89(17) . . . . ?
N61 K2 N64 C65 -142.11(19) . . . . ?
O1 K2 N64 C65 -27.7(2) . . . . ?
O2 K2 N64 C64 -71.74(15) . . . . ?
N61 K2 N64 C64 -18.75(13) . . . . ?
O1 K2 N64 C64 95.68(16) . . . . ?
O2 K2 N64 C66 46.94(16) . . . . ?
N61 K2 N64 C66 99.93(15) . . . . ?
O1 K2 N64 C66 -145.64(14) . . . . ?
C53 C54 C71 C74 164.48(18) . . . . ?
C55 C54 C71 C74 -21.3(3) . . . . ?
C53 C54 C71 C73 44.0(2) . . . . ?
C55 C54 C71 C73 -141.79(19) . . . . ?
C53 C54 C71 C72 -76.3(2) . . . . ?
C55 C54 C71 C72 97.9(2) . . . . ?
C55 C56 C81 C83 -119.6(2) . . . . ?
C51 C56 C81 C83 60.0(2) . . . . ?
C55 C56 C81 C82 -0.1(3) . . . . ?
C51 C56 C81 C82 179.51(18) . . . . ?
C55 C56 C81 C84 119.3(2) . . . . ?
C51 C56 C81 C84 -61.1(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127213
