#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011805.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_7011805
loop_
_publ_author_name
'Baldamus, Jens'
'Berghof, Christiane'
'Cole, Marcus L.'
'Evans, David J.'
'Hey-Hawkins, Evamarie'
'Junk, Peter C.'
_publ_section_title
;
 Attenuation of reactivity by product solvation: Synthesis and
 molecular structure of
 [K{(η6-Mes)NC(H)N(Mes)}{(η6-Mes)NHC(H)N(Mes)], the first
 formamidinate complex of potassium
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2802
_journal_paper_doi               10.1039/b204224j
_journal_year                    2002
_chemical_formula_moiety         'C38 H47 K N4, 0.5(C7 H7), 0.5(C7 H8)'
_chemical_formula_sum            'C45 H55 K N4'
_chemical_formula_weight         691.03
_chemical_name_common            '[K{FMes}{HFMes}].toluene'
_chemical_name_systematic
;
N, N'-di(2, 4, 6 - trimethylphenyl)formamidinato, N, N'-di(2, 4, 6 -
trimethylphenyl)formamidino potassium toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.735(8)
_cell_length_b                   10.191(2)
_cell_length_c                   23.027(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8294(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61834
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5766
_reflns_number_total             9437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204224j.txt
_cod_data_source_block           D
_cod_original_cell_volume        8293(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011805
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.865549(11) 0.26549(4) 0.36191(2) 0.03097(13) Uani 1 1 d . . .
N1 N 0.85110(4) 0.45002(15) 0.26565(8) 0.0317(4) Uani 1 1 d . . .
N2 N 0.86854(4) 0.63597(15) 0.33720(8) 0.0354(4) Uani 1 1 d . . .
N3 N 0.91484(4) 0.07623(14) 0.37098(9) 0.0337(4) Uani 1 1 d . . .
N4 N 0.87981(4) -0.10791(15) 0.36318(9) 0.0402(4) Uani 1 1 d . . .
H4 H 0.8784 -0.1941 0.3618 0.048 Uiso 1 1 calc R . .
C6 C 0.80681(5) 0.34370(19) 0.15730(10) 0.0343(4) Uani 1 1 d . . .
C9 C 0.77789(6) 0.3386(2) 0.17740(11) 0.0470(6) Uani 1 1 d . . .
H9A H 0.7674 0.4265 0.1736 0.071 Uiso 1 1 calc R . .
H9B H 0.7899 0.3077 0.2248 0.071 Uiso 1 1 calc R . .
H9C H 0.7575 0.2783 0.1469 0.071 Uiso 1 1 calc R . .
C5 C 0.79900(6) 0.2878(2) 0.09583(10) 0.0413(5) Uani 1 1 d . . .
H5 H 0.7755 0.2444 0.0677 0.050 Uiso 1 1 calc R . .
C4 C 0.82433(6) 0.2932(2) 0.07434(10) 0.0418(5) Uani 1 1 d . . .
C8 C 0.81565(7) 0.2316(3) 0.00771(12) 0.0613(7) Uani 1 1 d . . .
H8A H 0.8063 0.1420 0.0045 0.092 Uiso 1 1 calc R . .
H8B H 0.8387 0.2292 0.0063 0.092 Uiso 1 1 calc R . .
H8C H 0.7963 0.2836 -0.0309 0.092 Uiso 1 1 calc R . .
C3 C 0.85853(6) 0.3554(2) 0.11707(10) 0.0418(5) Uani 1 1 d . . .
H3 H 0.8762 0.3608 0.1032 0.050 Uiso 1 1 calc R . .
C2 C 0.86805(5) 0.41009(19) 0.17951(10) 0.0373(5) Uani 1 1 d . . .
C7 C 0.90700(6) 0.4669(2) 0.22596(12) 0.0508(6) Uani 1 1 d . . .
H7A H 0.9226 0.4490 0.2068 0.076 Uiso 1 1 calc R . .
H7B H 0.9187 0.4266 0.2715 0.076 Uiso 1 1 calc R . .
H7C H 0.9050 0.5619 0.2299 0.076 Uiso 1 1 calc R . .
C1 C 0.84196(5) 0.40503(18) 0.20065(10) 0.0313(4) Uani 1 1 d . . .
C19 C 0.85733(5) 0.57675(18) 0.27819(10) 0.0332(4) Uani 1 1 d . . .
H19 H 0.8534 0.6308 0.2413 0.040 Uiso 1 1 calc R . .
C10 C 0.87585(5) 0.55887(17) 0.39383(10) 0.0316(4) Uani 1 1 d . . .
C11 C 0.91260(5) 0.51052(18) 0.44040(10) 0.0378(5) Uani 1 1 d . . .
C16 C 0.94342(6) 0.5310(2) 0.42617(13) 0.0541(6) Uani 1 1 d . . .
H16A H 0.9681 0.5268 0.4693 0.081 Uiso 1 1 calc R . .
H16B H 0.9403 0.6172 0.4049 0.081 Uiso 1 1 calc R . .
H16C H 0.9419 0.4625 0.3950 0.081 Uiso 1 1 calc R . .
C12 C 0.91914(6) 0.4420(2) 0.49767(11) 0.0434(5) Uani 1 1 d . . .
H12 H 0.9441 0.4120 0.5295 0.052 Uiso 1 1 calc R . .
C13 C 0.89100(6) 0.4151(2) 0.51076(10) 0.0431(5) Uani 1 1 d . . .
C17 C 0.89899(8) 0.3390(2) 0.57334(12) 0.0646(7) Uani 1 1 d . . .
H17A H 0.8975 0.2447 0.5638 0.097 Uiso 1 1 calc R . .
H17B H 0.8803 0.3621 0.5849 0.097 Uiso 1 1 calc R . .
H17C H 0.9244 0.3607 0.6120 0.097 Uiso 1 1 calc R . .
C14 C 0.85500(6) 0.4634(2) 0.46431(10) 0.0414(5) Uani 1 1 d . . .
H14 H 0.8352 0.4472 0.4723 0.050 Uiso 1 1 calc R . .
C15 C 0.84695(5) 0.53485(18) 0.40633(10) 0.0341(5) Uani 1 1 d . . .
C18 C 0.80770(6) 0.5843(2) 0.35641(11) 0.0488(6) Uani 1 1 d . . .
H18A H 0.7908 0.5577 0.3717 0.073 Uiso 1 1 calc R . .
H18B H 0.7986 0.5472 0.3109 0.073 Uiso 1 1 calc R . .
H18C H 0.8081 0.6802 0.3540 0.073 Uiso 1 1 calc R . .
C25 C 0.94681(5) 0.1307(2) 0.31023(10) 0.0386(5) Uani 1 1 d . . .
C28 C 0.91247(6) 0.0872(2) 0.24235(11) 0.0550(6) Uani 1 1 d . . .
H28A H 0.9090 -0.0077 0.2433 0.083 Uiso 1 1 calc R . .
H28B H 0.9163 0.1086 0.2050 0.083 Uiso 1 1 calc R . .
H28C H 0.8899 0.1328 0.2350 0.083 Uiso 1 1 calc R . .
C24 C 0.97844(6) 0.1818(2) 0.31245(11) 0.0414(5) Uani 1 1 d . . .
H24 H 0.9782 0.1877 0.2710 0.050 Uiso 1 1 calc R . .
C23 C 1.01040(5) 0.22445(19) 0.37320(11) 0.0371(5) Uani 1 1 d . . .
C27 C 1.04473(6) 0.2764(2) 0.37447(12) 0.0446(5) Uani 1 1 d . . .
H27A H 1.0613 0.3224 0.4178 0.067 Uiso 1 1 calc R . .
H27B H 1.0366 0.3373 0.3362 0.067 Uiso 1 1 calc R . .
H27C H 1.0586 0.2031 0.3702 0.067 Uiso 1 1 calc R . .
C22 C 1.00987(5) 0.21493(19) 0.43252(11) 0.0364(5) Uani 1 1 d . . .
H22 H 1.0314 0.2430 0.4746 0.044 Uiso 1 1 calc R . .
C21 C 0.97887(5) 0.16561(18) 0.43279(10) 0.0352(5) Uani 1 1 d . . .
C26 C 0.97955(6) 0.1571(2) 0.49888(11) 0.0449(5) Uani 1 1 d . . .
H26A H 1.0028 0.1976 0.5360 0.067 Uiso 1 1 calc R . .
H26B H 0.9787 0.0648 0.5100 0.067 Uiso 1 1 calc R . .
H26C H 0.9576 0.2033 0.4936 0.067 Uiso 1 1 calc R . .
C20 C 0.94734(5) 0.12170(17) 0.37140(10) 0.0327(4) Uani 1 1 d . . .
C38 C 0.90900(5) -0.04888(18) 0.36554(10) 0.0357(5) Uani 1 1 d . . .
H38 H 0.9268 -0.1028 0.3630 0.043 Uiso 1 1 calc R . .
C29 C 0.85089(5) -0.03282(17) 0.36278(11) 0.0345(5) Uani 1 1 d . . .
C30 C 0.85499(5) 0.00494(19) 0.42439(11) 0.0387(5) Uani 1 1 d . . .
C35 C 0.88950(6) -0.0353(3) 0.49181(12) 0.0572(6) Uani 1 1 d . . .
H35A H 0.8929 -0.1305 0.4922 0.086 Uiso 1 1 calc R . .
H35B H 0.8862 -0.0109 0.5294 0.086 Uiso 1 1 calc R . .
H35C H 0.9118 0.0092 0.4977 0.086 Uiso 1 1 calc R . .
C31 C 0.82666(6) 0.0813(2) 0.42268(12) 0.0413(5) Uani 1 1 d . . .
H31 H 0.8294 0.1078 0.4647 0.050 Uiso 1 1 calc R . .
C32 C 0.79456(5) 0.1195(2) 0.36113(11) 0.0414(5) Uani 1 1 d . . .
C36 C 0.76435(7) 0.2045(2) 0.35941(15) 0.0636(7) Uani 1 1 d . . .
H36A H 0.7428 0.1497 0.3498 0.095 Uiso 1 1 calc R . .
H36B H 0.7560 0.2709 0.3234 0.095 Uiso 1 1 calc R . .
H36C H 0.7747 0.2479 0.4039 0.095 Uiso 1 1 calc R . .
C33 C 0.79096(5) 0.0774(2) 0.30067(11) 0.0414(5) Uani 1 1 d . . .
H33 H 0.7689 0.1011 0.2582 0.050 Uiso 1 1 calc R . .
C34 C 0.81853(5) 0.00162(19) 0.29997(11) 0.0379(5) Uani 1 1 d . . .
C37 C 0.81439(6) -0.0386(2) 0.23353(12) 0.0558(6) Uani 1 1 d . . .
H37A H 0.8345 0.0020 0.2298 0.084 Uiso 1 1 calc R . .
H37B H 0.7897 -0.0098 0.1951 0.084 Uiso 1 1 calc R . .
H37C H 0.8163 -0.1343 0.2323 0.084 Uiso 1 1 calc R . .
C40 C 0.99337(17) 0.1536(5) 0.7272(2) 0.0559(14) Uani 0.50 1 d P . .
H40 H 0.9890 0.0662 0.7355 0.067 Uiso 0.50 1 calc PR . .
C41 C 1.00287(18) 0.1760(6) 0.6777(3) 0.0574(16) Uani 0.50 1 d P . .
H41 H 1.0049 0.1055 0.6530 0.069 Uiso 0.50 1 calc PR . .
C42 C 1.00921(15) 0.3075(6) 0.6662(3) 0.0496(14) Uani 0.50 1 d P . .
H42 H 1.0159 0.3267 0.6336 0.060 Uiso 0.50 1 calc PR . .
C43 C 1.00559(12) 0.4065(5) 0.7027(3) 0.0525(12) Uani 0.50 1 d P . .
H43 H 1.0100 0.4945 0.6951 0.063 Uiso 0.50 1 calc PR . .
C44 C 0.9953(4) 0.3813(5) 0.7519(12) 0.038(2) Uani 0.50 1 d P . .
H44 H 0.9922 0.4513 0.7756 0.046 Uiso 0.50 1 calc PR . .
C39 C 0.99024(13) 0.2544(5) 0.7639(2) 0.0524(12) Uani 0.50 1 d P . .
C45 C 0.9806(3) 0.2307(8) 0.8163(4) 0.083(3) Uani 0.50 1 d P . .
H45A H 0.9689 0.1439 0.8090 0.125 Uiso 0.50 1 calc PR . .
H45B H 0.9628 0.2981 0.8125 0.125 Uiso 0.50 1 calc PR . .
H45C H 1.0036 0.2344 0.8621 0.125 Uiso 0.50 1 calc PR . .
C46 C 0.78040(16) 0.6632(5) 1.0377(3) 0.1129(15) Uani 1 1 d . . .
H46 H 0.8007 0.6036 1.0631 0.135 Uiso 1 1 calc R . .
C47 C 0.74555(14) 0.6191(4) 0.9893(2) 0.0927(11) Uani 1 1 d . . .
H47 H 0.7419 0.5274 0.9808 0.111 Uiso 1 1 calc R . .
C48 C 0.71431(15) 0.7039(6) 0.9508(3) 0.1220(15) Uani 1 1 d . . .
C49 C 0.6803(2) 0.6767(12) 0.9067(4) 0.146(4) Uani 0.50 1 d P . .
H49A H 0.6647 0.6921 0.9262 0.220 Uiso 0.50 1 calc PR . .
H49B H 0.6783 0.5844 0.8933 0.220 Uiso 0.50 1 calc PR . .
H49C H 0.6714 0.7326 0.8663 0.220 Uiso 0.50 1 calc PR . .
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'
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
N1 K1 N3 112.34(5) . . ?
N1 K1 C10 57.37(5) . . ?
N3 K1 C10 131.72(5) . . ?
N1 K1 C11 73.43(6) . . ?
N3 K1 C11 107.77(5) . . ?
C10 K1 C11 26.55(5) . . ?
N1 K1 C29 136.38(5) . . ?
N3 K1 C29 56.88(5) . . ?
C10 K1 C29 163.84(6) . . ?
C11 K1 C29 148.49(6) . . ?
N1 K1 C30 158.14(5) . . ?
N3 K1 C30 69.85(5) . . ?
C10 K1 C30 138.48(6) . . ?
C11 K1 C30 127.64(6) . . ?
C29 K1 C30 25.62(5) . . ?
N1 K1 C15 71.19(5) . . ?
N3 K1 C15 152.47(5) . . ?
C10 K1 C15 25.97(5) . . ?
C11 K1 C15 45.62(5) . . ?
C29 K1 C15 139.83(5) . . ?
C30 K1 C15 117.63(6) . . ?
N1 K1 C34 113.73(6) . . ?
N3 K1 C34 72.49(5) . . ?
C10 K1 C34 155.35(5) . . ?
C11 K1 C34 172.39(6) . . ?
C29 K1 C34 25.70(5) . . ?
C30 K1 C34 44.96(6) . . ?
C15 K1 C34 132.70(5) . . ?
N1 K1 C31 143.78(5) . . ?
N3 K1 C31 95.01(5) . . ?
C10 K1 C31 120.07(6) . . ?
C11 K1 C31 121.49(6) . . ?
C29 K1 C31 44.37(5) . . ?
C30 K1 C31 25.18(5) . . ?
C15 K1 C31 95.59(6) . . ?
C34 K1 C31 51.27(6) . . ?
N1 K1 C12 98.17(6) . . ?
N3 K1 C12 102.18(6) . . ?
C10 K1 C12 44.79(5) . . ?
C11 K1 C12 25.06(5) . . ?
C29 K1 C12 124.95(6) . . ?
C30 K1 C12 102.61(6) . . ?
C15 K1 C12 51.05(5) . . ?
C34 K1 C12 147.43(6) . . ?
C31 K1 C12 98.71(6) . . ?
N1 K1 C33 107.85(6) . . ?
N3 K1 C33 97.12(5) . . ?
C10 K1 C33 131.13(5) . . ?
C11 K1 C33 152.60(5) . . ?
C29 K1 C33 44.15(5) . . ?
C30 K1 C33 51.12(6) . . ?
C15 K1 C33 107.88(5) . . ?
C34 K1 C33 24.89(5) . . ?
C31 K1 C33 42.85(6) . . ?
C12 K1 C33 138.55(6) . . ?
N1 K1 C14 95.95(5) . . ?
N3 K1 C14 138.86(6) . . ?
C10 K1 C14 44.45(5) . . ?
C11 K1 C14 51.33(6) . . ?
C29 K1 C14 119.45(6) . . ?
C30 K1 C14 94.83(6) . . ?
C15 K1 C14 24.79(5) . . ?
C34 K1 C14 123.41(6) . . ?
C31 K1 C14 76.02(6) . . ?
C12 K1 C14 42.37(5) . . ?
C33 K1 C14 102.00(6) . . ?
C19 N1 C1 117.47(16) . . ?
C19 N1 K1 124.50(13) . . ?
C1 N1 K1 117.26(11) . . ?
C19 N2 C10 118.66(15) . . ?
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 N1 2.7187(17) . ?
K1 N3 2.7458(16) . ?
K1 C10 3.0542(19) . ?
K1 C11 3.0956(19) . ?
K1 C29 3.1031(19) . ?
K1 C30 3.160(2) . ?
K1 C15 3.1667(19) . ?
K1 C34 3.184(2) . ?
K1 C31 3.245(2) . ?
K1 C12 3.251(2) . ?
K1 C33 3.268(2) . ?
K1 C14 3.306(2) . ?
N1 C19 1.319(2) . ?
N1 C1 1.410(2) . ?
N2 C19 1.324(2) . ?
N2 C10 1.410(2) . ?
N3 C38 1.292(2) . ?
N3 C20 1.428(2) . ?
N4 C38 1.334(2) . ?
N4 C29 1.425(2) . ?
N4 H4 0.8800 . ?
C6 C5 1.394(3) . ?
C6 C1 1.407(3) . ?
C6 C9 1.506(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 C4 1.387(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.383(3) . ?
C4 C8 1.513(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C2 1.389(3) . ?
C3 H3 0.9500 . ?
C2 C1 1.411(3) . ?
C2 C7 1.507(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C19 H19 0.9500 . ?
C10 C15 1.402(3) . ?
C10 C11 1.413(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.501(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C17 1.509(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.502(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 C24 1.395(3) . ?
C25 C20 1.400(3) . ?
C25 C28 1.520(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 C23 1.393(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.382(3) . ?
C23 C27 1.513(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 C21 1.391(3) . ?
C22 H22 0.9500 . ?
C21 C20 1.397(3) . ?
C21 C26 1.509(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C34 1.400(3) . ?
C30 C31 1.398(3) . ?
C30 C35 1.508(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 C36 1.513(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C37 1.503(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C39 1.380(7) . ?
C40 C41 1.410(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.417(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.430(17) . ?
C43 H43 0.9500 . ?
C44 C39 1.363(8) . ?
C44 H44 0.9500 . ?
C39 C40 1.189(7) 2_756 ?
C39 C41 1.454(8) 2_756 ?
C39 C45 1.481(9) . ?
C39 C44 1.549(9) 2_756 ?
C39 C42 1.686(7) 2_756 ?
C39 C43 1.698(7) 2_756 ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.355(5) . ?
C46 C48 1.375(6) 7_667 ?
C46 H46 0.9500 . ?
C47 C48 1.416(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.261(8) . ?
C48 C46 1.375(6) 7_667 ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 N2 0.88 1.80 2.663(2) 166.2 1_545
