#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/22/7022265.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_7022265
loop_
_publ_author_name
'Clegg, William'
'Fleming, Ben J.'
'García-Álvarez, Pablo'
'Hogg, Lorna M.'
'Kennedy, Alan R.'
'Klett, Jan'
'Martínez-Martínez, Antonio J'
'Mulvey, Robert E.'
'Russo, Luca'
'O'Hara, Charles T'
_publ_section_title
;
 Structural elucidation of homometallic anthracenolates synthesised via
 deprotonative metallation of anthrone.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2512
_journal_page_last               2519
_journal_paper_doi               10.1039/c2dt32176a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C46 H64 K2 N6 O2'
_chemical_formula_weight         811.23
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.112(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4500(3)
_cell_length_b                   17.6550(4)
_cell_length_c                   13.5543(4)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      2.80
_cell_volume                     2332.85(12)
_computing_data_collection       CrysalisPro
_computing_molecular_graphics    XSEED
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14911
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0439
_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)+(0.0628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                4025
_reflns_number_total             5899
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt32176a.txt
_cod_data_source_block           pgabf1
_cod_original_cell_volume        2332.84(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7022265
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 0.07850(4) 0.41639(2) 0.10253(3) 0.02585(11) Uani 1 1 d . . .
O1 O -0.00650(11) 0.43774(6) -0.09820(8) 0.0262(3) Uani 1 1 d . . .
N1 N 0.34778(15) 0.34304(9) 0.20173(11) 0.0344(4) Uani 1 1 d . A .
N2 N 0.10754(15) 0.31105(8) 0.27115(11) 0.0335(3) Uani 1 1 d D . .
N3 N -0.14801(15) 0.32170(9) 0.08271(13) 0.0409(4) Uani 1 1 d D . .
C1 C 0.3484(3) 0.27959(13) 0.13368(18) 0.0585(6) Uani 1 1 d . . .
H1A H 0.3495 0.2986 0.0661 0.088 Uiso 1 1 calc R . .
H1B H 0.2659 0.2488 0.1211 0.088 Uiso 1 1 calc R . .
H1C H 0.4300 0.2485 0.1680 0.088 Uiso 1 1 calc R . .
C2 C 0.4613(2) 0.39381(13) 0.21124(16) 0.0480(5) Uani 1 1 d . . .
H2A H 0.5483 0.3669 0.2447 0.072 Uiso 1 1 calc R . .
H2B H 0.4578 0.4376 0.2546 0.072 Uiso 1 1 calc R . .
H2C H 0.4543 0.4111 0.1408 0.072 Uiso 1 1 calc R . .
C3 C 0.35948(19) 0.31820(12) 0.30764(14) 0.0423(5) Uani 1 1 d . . .
H3A H 0.3684 0.3635 0.3527 0.051 Uiso 1 1 calc R A .
H3B H 0.4446 0.2881 0.3385 0.051 Uiso 1 1 calc R . .
C4 C 0.24036(19) 0.27143(10) 0.31074(14) 0.0394(4) Uani 1 1 d D A .
H4A H 0.2337 0.2251 0.2680 0.047 Uiso 1 1 calc R . .
H4B H 0.2590 0.2554 0.3846 0.047 Uiso 1 1 calc R . .
C5 C 0.0936(4) 0.3658(2) 0.3477(3) 0.0438(8) Uani 0.866(3) 1 d PD A 1
H5A H 0.0078 0.3941 0.3159 0.066 Uiso 0.866(3) 1 calc PR A 1
H5B H 0.1712 0.4011 0.3677 0.066 Uiso 0.866(3) 1 calc PR A 1
H5C H 0.0926 0.3390 0.4107 0.066 Uiso 0.866(3) 1 calc PR A 1
C6 C -0.0004(2) 0.25296(12) 0.24563(16) 0.0312(5) Uani 0.866(3) 1 d PD A 1
H6A H -0.0018 0.2306 0.3122 0.037 Uiso 0.866(3) 1 calc PR A 1
H6B H 0.0219 0.2120 0.2045 0.037 Uiso 0.866(3) 1 calc PR A 1
C7 C -0.1418(2) 0.28397(13) 0.18268(18) 0.0376(6) Uani 0.866(3) 1 d PD A 1
H7A H -0.2090 0.2419 0.1655 0.045 Uiso 0.866(3) 1 calc PR A 1
H7B H -0.1684 0.3209 0.2268 0.045 Uiso 0.866(3) 1 calc PR A 1
C6A C -0.0375(10) 0.2866(8) 0.2586(9) 0.0312(5) Uani 0.134(3) 1 d PD A 2
H6A1 H -0.0339 0.2485 0.3131 0.037 Uiso 0.134(3) 1 calc PR A 2
H6A2 H -0.0903 0.3308 0.2680 0.037 Uiso 0.134(3) 1 calc PR A 2
C7A C -0.1073(14) 0.2531(6) 0.1492(9) 0.0376(6) Uani 0.134(3) 1 d PD A 2
H7A1 H -0.0433 0.2213 0.1282 0.045 Uiso 0.134(3) 1 calc PR A 2
H7A2 H -0.1882 0.2224 0.1455 0.045 Uiso 0.134(3) 1 calc PR A 2
C8 C -0.1295(3) 0.27020(16) 0.0076(2) 0.0489(7) Uani 0.866(3) 1 d PD A 1
H8A H -0.0379 0.2475 0.0371 0.073 Uiso 0.866(3) 1 calc PR A 1
H8B H -0.1387 0.2975 -0.0575 0.073 Uiso 0.866(3) 1 calc PR A 1
H8C H -0.1990 0.2302 -0.0082 0.073 Uiso 0.866(3) 1 calc PR A 1
C9 C -0.2803(4) 0.3597(3) 0.0355(3) 0.0520(10) Uani 0.866(3) 1 d PD A 1
H9A H -0.2826 0.3873 -0.0279 0.078 Uiso 0.866(3) 1 calc PR A 1
H9B H -0.2930 0.3954 0.0866 0.078 Uiso 0.866(3) 1 calc PR A 1
H9C H -0.3540 0.3220 0.0160 0.078 Uiso 0.866(3) 1 calc PR A 1
C10 C 0.00796(15) 0.43564(8) -0.18859(11) 0.0203(3) Uani 1 1 d . . .
C11 C 0.14120(15) 0.43427(8) -0.19709(11) 0.0204(3) Uani 1 1 d . . .
C12 C 0.26139(16) 0.43423(9) -0.10449(12) 0.0260(4) Uani 1 1 d . . .
H12 H 0.2526 0.4376 -0.0373 0.031 Uiso 1 1 calc R . .
C13 C 0.38851(16) 0.42943(10) -0.10956(13) 0.0317(4) Uani 1 1 d . . .
H13 H 0.4672 0.4292 -0.0464 0.038 Uiso 1 1 calc R . .
C14 C 0.40371(17) 0.42475(10) -0.20864(14) 0.0319(4) Uani 1 1 d . . .
H14 H 0.4928 0.4205 -0.2119 0.038 Uiso 1 1 calc R . .
C15 C 0.29126(16) 0.42624(9) -0.30004(13) 0.0279(4) Uani 1 1 d . . .
H15 H 0.3034 0.4239 -0.3661 0.034 Uiso 1 1 calc R . .
C16 C 0.15564(15) 0.43126(8) -0.29804(12) 0.0217(3) Uani 1 1 d . . .
C17 C 0.03916(16) 0.43174(9) -0.39124(11) 0.0230(3) Uani 1 1 d . . .
H17 H 0.0495 0.4303 -0.4580 0.028 Uiso 1 1 calc R . .
C18 C -0.09173(15) 0.43434(8) -0.38608(11) 0.0204(3) Uani 1 1 d . . .
C19 C -0.21306(17) 0.43539(9) -0.47959(12) 0.0270(4) Uani 1 1 d . . .
H19 H -0.2044 0.4354 -0.5470 0.032 Uiso 1 1 calc R . .
C20 C -0.33994(17) 0.43633(10) -0.47380(13) 0.0321(4) Uani 1 1 d . . .
H20 H -0.4186 0.4375 -0.5370 0.038 Uiso 1 1 calc R . .
C21 C -0.35636(17) 0.43565(10) -0.37518(14) 0.0321(4) Uani 1 1 d . . .
H21 H -0.4457 0.4357 -0.3720 0.039 Uiso 1 1 calc R . .
C22 C -0.24381(16) 0.43488(9) -0.28409(12) 0.0257(4) Uani 1 1 d . . .
H22 H -0.2560 0.4342 -0.2179 0.031 Uiso 1 1 calc R . .
C23 C -0.10913(15) 0.43514(8) -0.28604(11) 0.0200(3) Uani 1 1 d . . .
C5A C 0.134(3) 0.3735(16) 0.352(2) 0.0438(8) Uani 0.134(3) 1 d PD A 2
H5A1 H 0.0510 0.4048 0.3360 0.066 Uiso 0.134(3) 1 calc PR A 2
H5A2 H 0.2100 0.4051 0.3508 0.066 Uiso 0.134(3) 1 calc PR A 2
H5A3 H 0.1566 0.3513 0.4228 0.066 Uiso 0.134(3) 1 calc PR A 2
C8A C -0.168(2) 0.2835(12) -0.0229(10) 0.0489(7) Uani 0.134(3) 1 d PD A 2
H8A1 H -0.1623 0.3216 -0.0737 0.073 Uiso 0.134(3) 1 calc PR A 2
H8A2 H -0.2581 0.2590 -0.0499 0.073 Uiso 0.134(3) 1 calc PR A 2
H8A3 H -0.0961 0.2454 -0.0128 0.073 Uiso 0.134(3) 1 calc PR A 2
C9A C -0.270(3) 0.369(2) 0.066(3) 0.0520(10) Uani 0.134(3) 1 d PD A 2
H9A1 H -0.2884 0.3995 0.0015 0.078 Uiso 0.134(3) 1 calc PR A 2
H9A2 H -0.2533 0.4029 0.1265 0.078 Uiso 0.134(3) 1 calc PR A 2
H9A3 H -0.3491 0.3368 0.0577 0.078 Uiso 0.134(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 O1 81.28(4) . 3_565
O1 K1 N3 91.60(4) . .
O1 K1 N3 110.31(4) 3_565 .
O1 K1 N2 146.52(4) . .
O1 K1 N2 125.99(4) 3_565 .
N3 K1 N2 62.54(4) . .
O1 K1 N1 117.21(4) . .
O1 K1 N1 130.35(4) 3_565 .
N3 K1 N1 114.35(4) . .
N2 K1 N1 62.81(4) . .
O1 K1 C10 103.69(4) . 3_565
O1 K1 C10 24.11(3) 3_565 3_565
N3 K1 C10 100.65(5) . 3_565
N2 K1 C10 101.88(4) . 3_565
N1 K1 C10 123.66(4) . 3_565
O1 K1 K1 41.67(3) . 3_565
O1 K1 K1 39.61(2) 3_565 3_565
N3 K1 K1 104.56(3) . 3_565
N2 K1 K1 158.94(4) . 3_565
N1 K1 K1 136.92(3) . 3_565
C10 K1 K1 62.53(3) 3_565 3_565
C10 O1 K1 152.80(10) . .
C10 O1 K1 97.77(9) . 3_565
K1 O1 K1 98.72(4) . 3_565
C1 N1 C2 109.98(17) . .
C1 N1 C3 111.95(16) . .
C2 N1 C3 108.68(14) . .
C1 N1 K1 105.72(12) . .
C2 N1 K1 112.58(12) . .
C3 N1 K1 107.95(11) . .
C5 N2 C6 111.35(17) . .
C5 N2 C4 112.1(2) . .
C6 N2 C4 107.29(15) . .
C5 N2 C5A 16.2(10) . .
C6 N2 C5A 127.0(10) . .
C4 N2 C5A 100.5(13) . .
C5 N2 C6A 85.3(5) . .
C6 N2 C6A 29.4(5) . .
C4 N2 C6A 132.4(6) . .
C5A N2 C6A 101.5(9) . .
C5 N2 K1 97.3(2) . .
C6 N2 K1 114.30(10) . .
C4 N2 K1 114.37(10) . .
C5A N2 K1 92.6(15) . .
C6A N2 K1 106.1(5) . .
C8 N3 C9 109.26(18) . .
C8 N3 C9A 125.6(12) . .
C9 N3 C9A 16.4(13) . .
C8 N3 C7A 80.2(5) . .
C9 N3 C7A 131.5(6) . .
C9A N3 C7A 127.2(19) . .
C8 N3 C7 112.99(18) . .
C9 N3 C7 109.2(2) . .
C9A N3 C7 98.6(16) . .
C7A N3 C7 34.0(5) . .
C8 N3 C8A 19.8(7) . .
C9 N3 C8A 90.2(8) . .
C9A N3 C8A 106.7(14) . .
C7A N3 C8A 97.0(9) . .
C7 N3 C8A 127.0(9) . .
C8 N3 K1 96.89(16) . .
C9 N3 K1 113.4(2) . .
C9A N3 K1 109.0(18) . .
C7A N3 K1 112.3(5) . .
C7 N3 K1 114.62(11) . .
C8A N3 K1 100.2(10) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 114.43(15) . .
N1 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
N1 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
N2 C4 C3 114.17(15) . .
N2 C4 H4A 108.7 . .
C3 C4 H4A 108.7 . .
N2 C4 H4B 108.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
N2 C6 C7 112.94(17) . .
N2 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N2 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N3 C7 C6 112.79(17) . .
N3 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
N3 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7A C6A N2 109.2(9) . .
C7A C6A H6A1 109.8 . .
N2 C6A H6A1 109.8 . .
C7A C6A H6A2 109.8 . .
N2 C6A H6A2 109.8 . .
H6A1 C6A H6A2 108.3 . .
N3 C7A C6A 102.0(9) . .
N3 C7A H7A1 111.4 . .
C6A C7A H7A1 111.4 . .
N3 C7A H7A2 111.4 . .
C6A C7A H7A2 111.4 . .
H7A1 C7A H7A2 109.2 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
O1 C10 C11 121.70(13) . .
O1 C10 C23 121.34(14) . .
C11 C10 C23 116.95(13) . .
O1 C10 K1 58.12(8) . 3_565
C11 C10 K1 117.55(9) . 3_565
C23 C10 K1 94.76(9) . 3_565
C12 C11 C16 118.74(14) . .
C12 C11 C10 120.18(14) . .
C16 C11 C10 121.07(13) . .
C13 C12 C11 121.69(15) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 119.99(14) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.47(16) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 121.22(15) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 121.83(14) . .
C17 C16 C11 120.31(14) . .
C15 C16 C11 117.85(13) . .
C18 C17 C16 120.20(14) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C23 120.60(13) . .
C17 C18 C19 121.78(14) . .
C23 C18 C19 117.61(14) . .
C20 C19 C18 121.37(15) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 120.72(14) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 119.94(15) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 121.42(15) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C23 C18 118.91(13) . .
C22 C23 C10 120.25(13) . .
C18 C23 C10 120.83(13) . .
N2 C5A H5A1 109.5 . .
N2 C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
N2 C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
N3 C8A H8A1 109.5 . .
N3 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
N3 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N3 C9A H9A1 109.5 . .
N3 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
N3 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.5676(10) .
K1 O1 2.6777(12) 3_565
K1 N3 2.8306(16) .
K1 N2 2.8767(14) .
K1 N1 2.9457(15) .
K1 C10 3.1243(15) 3_565
K1 K1 3.9809(7) 3_565
O1 C10 1.2879(17) .
O1 K1 2.6777(12) 3_565
N1 C1 1.453(3) .
N1 C2 1.455(3) .
N1 C3 1.463(2) .
N2 C5 1.463(3) .
N2 C6 1.471(2) .
N2 C4 1.472(2) .
N2 C5A 1.512(10) .
N2 C6A 1.525(8) .
N3 C8 1.429(3) .
N3 C9 1.461(3) .
N3 C9A 1.472(10) .
N3 C7A 1.478(8) .
N3 C7 1.490(3) .
N3 C8A 1.527(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.507(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.517(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C6A C7A 1.517(9) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.438(2) .
C10 C23 1.4414(19) .
C10 K1 3.1243(15) 3_565
C11 C12 1.420(2) .
C11 C16 1.431(2) .
C12 C13 1.357(2) .
C12 H12 0.9500 .
C13 C14 1.410(2) .
C13 H13 0.9500 .
C14 C15 1.367(2) .
C14 H14 0.9500 .
C15 C16 1.430(2) .
C15 H15 0.9500 .
C16 C17 1.404(2) .
C17 C18 1.395(2) .
C17 H17 0.9500 .
C18 C23 1.432(2) .
C18 C19 1.434(2) .
C19 C20 1.356(2) .
C19 H19 0.9500 .
C20 C21 1.408(2) .
C20 H20 0.9500 .
C21 C22 1.364(2) .
C21 H21 0.9500 .
C22 C23 1.417(2) .
C22 H22 0.9500 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
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 O1 C10 126.7(2) 3_565 .
N3 K1 O1 C10 -123.0(2) . .
N2 K1 O1 C10 -85.5(2) . .
N1 K1 O1 C10 -4.4(2) . .
C10 K1 O1 C10 135.7(2) 3_565 .
K1 K1 O1 C10 126.7(2) 3_565 .
O1 K1 O1 K1 0.0 3_565 3_565
N3 K1 O1 K1 110.31(4) . 3_565
N2 K1 O1 K1 147.74(7) . 3_565
N1 K1 O1 K1 -131.12(4) . 3_565
C10 K1 O1 K1 8.94(4) 3_565 3_565
O1 K1 N1 C1 -45.07(13) . .
O1 K1 N1 C1 -147.37(12) 3_565 .
N3 K1 N1 C1 60.42(13) . .
N2 K1 N1 C1 97.13(13) . .
C10 K1 N1 C1 -176.54(12) 3_565 .
K1 K1 N1 C1 -92.24(13) 3_565 .
O1 K1 N1 C2 75.02(13) . .
O1 K1 N1 C2 -27.28(14) 3_565 .
N3 K1 N1 C2 -179.49(12) . .
N2 K1 N1 C2 -142.77(13) . .
C10 K1 N1 C2 -56.44(13) 3_565 .
K1 K1 N1 C2 27.86(14) 3_565 .
O1 K1 N1 C3 -165.03(11) . .
O1 K1 N1 C3 92.67(12) 3_565 .
N3 K1 N1 C3 -59.54(12) . .
N2 K1 N1 C3 -22.82(11) . .
C10 K1 N1 C3 63.51(13) 3_565 .
K1 K1 N1 C3 147.81(10) 3_565 .
O1 K1 N2 C5 -147.89(14) . .
O1 K1 N2 C5 -8.59(16) 3_565 .
N3 K1 N2 C5 -104.68(15) . .
N1 K1 N2 C5 113.18(15) . .
C10 K1 N2 C5 -8.74(15) 3_565 .
K1 K1 N2 C5 -48.80(19) 3_565 .
O1 K1 N2 C6 -30.48(16) . .
O1 K1 N2 C6 108.83(13) 3_565 .
N3 K1 N2 C6 12.73(13) . .
N1 K1 N2 C6 -129.40(14) . .
C10 K1 N2 C6 108.68(13) 3_565 .
K1 K1 N2 C6 68.62(17) 3_565 .
O1 K1 N2 C4 93.75(13) . .
O1 K1 N2 C4 -126.95(11) 3_565 .
N3 K1 N2 C4 136.96(12) . .
N1 K1 N2 C4 -5.18(11) . .
C10 K1 N2 C4 -127.10(11) 3_565 .
K1 K1 N2 C4 -167.16(9) 3_565 .
O1 K1 N2 C5A -163.5(10) . .
O1 K1 N2 C5A -24.2(10) 3_565 .
N3 K1 N2 C5A -120.2(10) . .
N1 K1 N2 C5A 97.6(10) . .
C10 K1 N2 C5A -24.3(10) 3_565 .
K1 K1 N2 C5A -64.4(10) 3_565 .
O1 K1 N2 C6A -60.7(5) . .
O1 K1 N2 C6A 78.6(5) 3_565 .
N3 K1 N2 C6A -17.5(5) . .
N1 K1 N2 C6A -159.6(5) . .
C10 K1 N2 C6A 78.4(5) 3_565 .
K1 K1 N2 C6A 38.4(6) 3_565 .
O1 K1 N3 C8 54.19(13) . .
O1 K1 N3 C8 135.48(13) 3_565 .
N2 K1 N3 C8 -103.61(13) . .
N1 K1 N3 C8 -66.79(13) . .
C10 K1 N3 C8 158.44(13) 3_565 .
K1 K1 N3 C8 94.30(13) 3_565 .
O1 K1 N3 C9 -60.29(17) . .
O1 K1 N3 C9 20.99(18) 3_565 .
N2 K1 N3 C9 141.91(18) . .
N1 K1 N3 C9 178.73(17) . .
C10 K1 N3 C9 43.96(18) 3_565 .
K1 K1 N3 C9 -20.19(18) 3_565 .
O1 K1 N3 C9A -77.3(14) . .
O1 K1 N3 C9A 4.0(14) 3_565 .
N2 K1 N3 C9A 124.9(14) . .
N1 K1 N3 C9A 161.8(14) . .
C10 K1 N3 C9A 27.0(14) 3_565 .
K1 K1 N3 C9A -37.2(14) 3_565 .
O1 K1 N3 C7A 136.4(6) . .
O1 K1 N3 C7A -142.3(6) 3_565 .
N2 K1 N3 C7A -21.4(6) . .
N1 K1 N3 C7A 15.4(6) . .
C10 K1 N3 C7A -119.4(6) 3_565 .
K1 K1 N3 C7A 176.5(6) 3_565 .
O1 K1 N3 C7 173.41(13) . .
O1 K1 N3 C7 -105.31(13) 3_565 .
N2 K1 N3 C7 15.61(13) . .
N1 K1 N3 C7 52.43(14) . .
C10 K1 N3 C7 -82.34(13) 3_565 .
K1 K1 N3 C7 -146.49(13) 3_565 .
O1 K1 N3 C8A 34.4(8) . .
O1 K1 N3 C8A 115.7(8) 3_565 .
N2 K1 N3 C8A -123.4(8) . .
N1 K1 N3 C8A -86.5(8) . .
C10 K1 N3 C8A 138.7(8) 3_565 .
K1 K1 N3 C8A 74.5(8) 3_565 .
C1 N1 C3 C4 -64.2(2) . .
C2 N1 C3 C4 174.09(17) . .
K1 N1 C3 C4 51.71(19) . .
C5 N2 C4 C3 -76.1(2) . .
C6 N2 C4 C3 161.32(16) . .
C5A N2 C4 C3 -64.4(13) . .
C6A N2 C4 C3 179.3(6) . .
K1 N2 C4 C3 33.44(18) . .
N1 C3 C4 N2 -60.9(2) . .
C5 N2 C6 C7 69.0(3) . .
C4 N2 C6 C7 -167.91(17) . .
C5A N2 C6 C7 74(2) . .
C6A N2 C6 C7 39.7(9) . .
K1 N2 C6 C7 -40.0(2) . .
C8 N3 C7 C6 66.8(3) . .
C9 N3 C7 C6 -171.4(2) . .
C9A N3 C7 C6 -158.5(15) . .
C7A N3 C7 C6 50.8(9) . .
C8A N3 C7 C6 83.1(11) . .
K1 N3 C7 C6 -43.0(2) . .
N2 C6 C7 N3 56.4(3) . .
C5 N2 C6A C7A 153.4(10) . .
C6 N2 C6A C7A -53.8(8) . .
C4 N2 C6A C7A -90.6(10) . .
C5A N2 C6A C7A 153.4(19) . .
K1 N2 C6A C7A 57.2(10) . .
C8 N3 C7A C6A 150.5(9) . .
C9 N3 C7A C6A -102.4(9) . .
C9A N3 C7A C6A -81.9(19) . .
C7 N3 C7A C6A -44.4(6) . .
C8A N3 C7A C6A 161.0(13) . .
K1 N3 C7A C6A 57.0(10) . .
N2 C6A C7A N3 -79.0(12) . .
K1 O1 C10 C11 -22.1(3) . .
K1 O1 C10 C11 104.83(13) 3_565 .
K1 O1 C10 C23 158.42(15) . .
K1 O1 C10 C23 -74.67(14) 3_565 .
K1 O1 C10 K1 -126.9(2) . 3_565
O1 C10 C11 C12 0.8(2) . .
C23 C10 C11 C12 -179.65(13) . .
K1 C10 C11 C12 68.62(16) 3_565 .
O1 C10 C11 C16 179.44(14) . .
C23 C10 C11 C16 -1.0(2) . .
K1 C10 C11 C16 -112.76(13) 3_565 .
C16 C11 C12 C13 -1.7(2) . .
C10 C11 C12 C13 176.91(15) . .
C11 C12 C13 C14 0.4(3) . .
C12 C13 C14 C15 1.1(3) . .
C13 C14 C15 C16 -1.1(3) . .
C14 C15 C16 C17 -179.07(15) . .
C14 C15 C16 C11 -0.3(2) . .
C12 C11 C16 C17 -179.55(14) . .
C10 C11 C16 C17 1.8(2) . .
C12 C11 C16 C15 1.7(2) . .
C10 C11 C16 C15 -176.95(14) . .
C15 C16 C17 C18 178.01(14) . .
C11 C16 C17 C18 -0.7(2) . .
C16 C17 C18 C23 -1.1(2) . .
C16 C17 C18 C19 179.60(14) . .
C17 C18 C19 C20 178.61(16) . .
C23 C18 C19 C20 -0.7(2) . .
C18 C19 C20 C21 -0.5(3) . .
C19 C20 C21 C22 0.7(3) . .
C20 C21 C22 C23 0.3(3) . .
C21 C22 C23 C18 -1.5(2) . .
C21 C22 C23 C10 178.93(15) . .
C17 C18 C23 C22 -177.62(14) . .
C19 C18 C23 C22 1.7(2) . .
C17 C18 C23 C10 1.9(2) . .
C19 C18 C23 C10 -178.80(13) . .
O1 C10 C23 C22 -1.7(2) . .
C11 C10 C23 C22 178.73(14) . .
K1 C10 C23 C22 -57.01(14) 3_565 .
O1 C10 C23 C18 178.73(14) . .
C11 C10 C23 C18 -0.8(2) . .
K1 C10 C23 C18 123.47(13) 3_565 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159922
