#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100567.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_4100567
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'C48 H33 Fe N6, C28 H36 K N2 O6, C3 H2.50 Cl0.50'
_chemical_formula_sum            'C69 H71.5 Cl0.5 Fe K N8 O6'
_chemical_formula_weight         1221.52
_chemical_name_common            '[Fe(TPP)(2-MeIm)]K(222)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.431(3)
_cell_length_b                   21.078(4)
_cell_length_c                   23.879(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6225(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C69 H71.50 Cl0.50 Fe K N8 O6'
_cod_database_code               4100567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe(1 Fe 0.112559(18) 0.321958(11) 0.722856(9) 0.01802(6) Uani 1 1 d . . .
N(1) N 0.08668(10) 0.27417(6) 0.79844(6) 0.0180(2) Uani 1 1 d . A .
N(2) N 0.26660(11) 0.34518(6) 0.76574(5) 0.0180(2) Uani 1 1 d . A .
N(3) N 0.12769(11) 0.40568(7) 0.67627(6) 0.0207(3) Uani 1 1 d . A .
N(4) N -0.05581(11) 0.33915(6) 0.71280(6) 0.0190(2) Uani 1 1 d . A .
C(a1 C -0.01014(13) 0.24782(7) 0.80980(6) 0.0183(3) Uani 1 1 d . . .
C(a2 C 0.16431(12) 0.24977(7) 0.83732(6) 0.0179(3) Uani 1 1 d . . .
C(a3 C 0.32048(12) 0.31282(7) 0.80991(6) 0.0182(3) Uani 1 1 d . . .
C(a4 C 0.34222(13) 0.38426(8) 0.74524(7) 0.0195(3) Uani 1 1 d . . .
C(a5 C 0.22242(13) 0.43598(8) 0.66785(7) 0.0213(3) Uani 1 1 d . . .
C(a6 C 0.04903(13) 0.43081(8) 0.63814(7) 0.0223(3) Uani 1 1 d . . .
C(a7 C -0.11068(13) 0.37853(8) 0.67419(7) 0.0202(3) Uani 1 1 d . . .
C(a8 C -0.13268(13) 0.30906(7) 0.74041(7) 0.0188(3) Uani 1 1 d . . .
C(b1 C 0.00819(13) 0.20323(8) 0.85553(7) 0.0202(3) Uani 1 1 d . A .
H(b1 H -0.0448 0.1776 0.8706 0.024 Uiso 1 1 calc R . .
C(b2 C 0.11569(13) 0.20490(8) 0.87304(7) 0.0203(3) Uani 1 1 d . A .
H(b2 H 0.1519 0.1811 0.9030 0.024 Uiso 1 1 calc R . .
C(b3 C 0.43362(13) 0.33088(8) 0.81646(7) 0.0215(3) Uani 1 1 d . A .
H(b3 H 0.4880 0.3148 0.8436 0.026 Uiso 1 1 calc R . .
C(b4 C 0.44685(13) 0.37501(8) 0.77653(7) 0.0221(3) Uani 1 1 d . A .
H(b4 H 0.5123 0.3959 0.7703 0.027 Uiso 1 1 calc R . .
C(b5 C 0.20378(14) 0.48039(9) 0.62208(7) 0.0260(3) Uani 1 1 d . A .
H(b5 H 0.2559 0.5075 0.6081 0.031 Uiso 1 1 calc R . .
C(b6 C 0.09725(15) 0.47612(9) 0.60274(8) 0.0270(3) Uani 1 1 d . A .
H(b6 H 0.0614 0.4987 0.5718 0.032 Uiso 1 1 calc R . .
C(b7 C -0.22585(13) 0.37496(8) 0.67895(7) 0.0212(3) Uani 1 1 d . A .
H(b7 H -0.2812 0.3981 0.6575 0.025 Uiso 1 1 calc R . .
C(b8 C -0.23895(13) 0.33204(8) 0.72010(7) 0.0211(3) Uani 1 1 d . A .
H(b8 H -0.3055 0.3195 0.7331 0.025 Uiso 1 1 calc R . .
C(m1 C 0.27412(12) 0.26813(7) 0.84397(6) 0.0181(3) Uani 1 1 d . A .
C(m2 C 0.32240(13) 0.42666(8) 0.70006(7) 0.0206(3) Uani 1 1 d . A .
C(m3 C -0.06257(13) 0.41846(8) 0.63664(7) 0.0211(3) Uani 1 1 d . A .
C(m4 C -0.11219(12) 0.26360(7) 0.78305(6) 0.0184(3) Uani 1 1 d . A .
C11 C 0.34393(13) 0.24130(8) 0.89285(7) 0.0199(3) Uani 1 1 d . . .
C12 C 0.38643(14) 0.28129(9) 0.93620(7) 0.0245(3) Uani 1 1 d . A .
H12 H 0.3716 0.3255 0.9339 0.029 Uiso 1 1 calc R . .
C13 C 0.45018(15) 0.25753(10) 0.98281(8) 0.0299(4) Uani 1 1 d . . .
H13 H 0.4789 0.2854 1.0118 0.036 Uiso 1 1 calc R A .
C14 C 0.47156(15) 0.19318(10) 0.98670(8) 0.0317(4) Uani 1 1 d . A .
H14 H 0.5148 0.1767 1.0184 0.038 Uiso 1 1 calc R . .
C15 C 0.42965(15) 0.15286(9) 0.94418(8) 0.0300(4) Uani 1 1 d . . .
H15 H 0.4441 0.1087 0.9470 0.036 Uiso 1 1 calc R A .
C16 C 0.36644(14) 0.17661(8) 0.89734(7) 0.0235(3) Uani 1 1 d . A .
H16 H 0.3386 0.1485 0.8683 0.028 Uiso 1 1 calc R . .
C21 C 0.41582(13) 0.46697(8) 0.68637(7) 0.0220(3) Uani 1 1 d . . .
C22 C 0.45212(14) 0.51666(9) 0.72157(8) 0.0262(3) Uani 1 1 d . A .
H22 H 0.4171 0.5252 0.7543 0.031 Uiso 1 1 calc R . .
C23 C 0.53921(15) 0.55411(9) 0.70951(9) 0.0304(4) Uani 1 1 d . . .
H23 H 0.5628 0.5881 0.7338 0.037 Uiso 1 1 calc R A .
C24 C 0.59139(15) 0.54186(9) 0.66222(9) 0.0317(4) Uani 1 1 d . A .
H24 H 0.6514 0.5670 0.6541 0.038 Uiso 1 1 calc R . .
C25 C 0.55547(16) 0.49273(9) 0.62675(9) 0.0326(4) Uani 1 1 d . . .
H25 H 0.5909 0.4843 0.5941 0.039 Uiso 1 1 calc R A .
C26 C 0.46782(15) 0.45550(9) 0.63843(8) 0.0270(3) Uani 1 1 d . A .
H26 H 0.4435 0.4222 0.6136 0.032 Uiso 1 1 calc R . .
C31 C -0.13749(13) 0.45234(8) 0.59358(7) 0.0220(3) Uani 1 1 d . . .
C32 C -0.20036(15) 0.41890(9) 0.55187(7) 0.0257(3) Uani 1 1 d . A .
H32 H -0.1964 0.3739 0.5510 0.031 Uiso 1 1 calc R . .
C33 C -0.26869(16) 0.45061(10) 0.51154(8) 0.0319(4) Uani 1 1 d . . .
H33 H -0.3108 0.4272 0.4833 0.038 Uiso 1 1 calc R A .
C34 C -0.27581(16) 0.51593(10) 0.51226(8) 0.0333(4) Uani 1 1 d . A .
H34 H -0.3224 0.5374 0.4845 0.040 Uiso 1 1 calc R . .
C35 C -0.21473(16) 0.54991(10) 0.55351(9) 0.0318(4) Uani 1 1 d . . .
H35 H -0.2195 0.5949 0.5543 0.038 Uiso 1 1 calc R A .
C36 C -0.14601(15) 0.51822(9) 0.59404(8) 0.0275(3) Uani 1 1 d . A .
H36 H -0.1045 0.5419 0.6223 0.033 Uiso 1 1 calc R . .
C41 C -0.20885(13) 0.22855(8) 0.79993(7) 0.0203(3) Uani 1 1 d . . .
C42 C -0.25806(13) 0.18279(8) 0.76387(8) 0.0234(3) Uani 1 1 d . A .
H42 H -0.2294 0.1737 0.7293 0.028 Uiso 1 1 calc R . .
C43 C -0.34924(14) 0.15024(9) 0.77817(9) 0.0303(4) Uani 1 1 d . . .
H43 H -0.3820 0.1188 0.7535 0.036 Uiso 1 1 calc R A .
C44 C -0.39167(15) 0.16363(9) 0.82796(10) 0.0341(4) Uani 1 1 d . A .
H44 H -0.4541 0.1417 0.8375 0.041 Uiso 1 1 calc R . .
C45 C -0.34368(16) 0.20878(11) 0.86403(9) 0.0351(4) Uani 1 1 d . . .
H45 H -0.3733 0.2180 0.8983 0.042 Uiso 1 1 calc R A .
C46 C -0.25162(15) 0.24096(9) 0.85036(8) 0.0289(4) Uani 1 1 d . A .
H46 H -0.2181 0.2715 0.8757 0.035 Uiso 1 1 calc R . .
N(5a N 0.1381(4) 0.2644(2) 0.6590(2) 0.0237(8) Uani 0.524(5) 1 d P A 1
C(1a C 0.1008(3) 0.20437(17) 0.64767(16) 0.0251(8) Uani 0.524(5) 1 d PD A 1
N(6a N 0.1387(12) 0.1805(7) 0.5994(5) 0.0292(16) Uani 0.524(5) 1 d PD A 1
C(2a C 0.1805(3) 0.22973(19) 0.57571(15) 0.0321(9) Uani 0.524(5) 1 d PD A 1
H(2a H 0.2022 0.2303 0.5387 0.039 Uiso 0.524(5) 1 calc PR A 1
C(3a C 0.1885(3) 0.27987(19) 0.61181(18) 0.0275(8) Uani 0.524(5) 1 d P A 1
H(3a H 0.2230 0.3191 0.6056 0.033 Uiso 0.524(5) 1 calc PR A 1
C(4a C 0.0439(4) 0.1688(2) 0.6883(2) 0.0293(9) Uani 0.524(5) 1 d P A 1
H(4a H 0.0860 0.1701 0.7253 0.044 Uiso 0.524(5) 1 calc PR A 1
H(4b H 0.0350 0.1246 0.6759 0.044 Uiso 0.524(5) 1 calc PR A 1
H(4c H -0.0273 0.1878 0.6910 0.044 Uiso 0.524(5) 1 calc PR A 1
N(5b N 0.1200(4) 0.2436(2) 0.6681(2) 0.0234(9) Uani 0.476(5) 1 d P A 2
C(1b C 0.1569(3) 0.2359(2) 0.61737(15) 0.0264(9) Uani 0.476(5) 1 d PD A 2
N(6b N 0.1203(14) 0.1799(8) 0.5930(6) 0.0292(16) Uani 0.476(5) 1 d PD A 2
C(2b C 0.0820(3) 0.1475(2) 0.63401(19) 0.0351(11) Uani 0.476(5) 1 d PD A 2
H(2b H 0.0639 0.1037 0.6327 0.042 Uiso 0.476(5) 1 calc PR A 2
C(3b C 0.0726(4) 0.1869(3) 0.6783(2) 0.0294(11) Uani 0.476(5) 1 d P A 2
H(3b H 0.0385 0.1767 0.7110 0.035 Uiso 0.476(5) 1 calc PR A 2
C(4b C 0.2178(4) 0.2855(2) 0.5900(2) 0.0328(10) Uani 0.476(5) 1 d P A 2
H(4d H 0.1745 0.3243 0.5859 0.049 Uiso 0.476(5) 1 calc PR A 2
H(4e H 0.2335 0.2707 0.5527 0.049 Uiso 0.476(5) 1 calc PR A 2
H(4f H 0.2858 0.2942 0.6131 0.049 Uiso 0.476(5) 1 calc PR A 2
K(1) K 0.01066(3) 0.400969(16) 0.111901(14) 0.02105(7) Uani 1 1 d . . .
N1c N -0.07404(13) 0.52098(8) 0.15468(6) 0.0300(3) Uani 1 1 d . . .
N2c N 0.10513(14) 0.28287(7) 0.06480(7) 0.0314(3) Uani 1 1 d . . .
O1c O 0.15820(10) 0.50173(6) 0.14661(6) 0.0280(3) Uani 1 1 d . . .
O2c O 0.24175(10) 0.38145(6) 0.12392(6) 0.0286(3) Uani 1 1 d . . .
O3c O -0.15109(11) 0.46853(6) 0.04627(5) 0.0280(3) Uani 1 1 d . . .
O4c O -0.04146(11) 0.36935(6) -0.00426(6) 0.0297(3) Uani 1 1 d . . .
O5c O -0.09420(10) 0.39619(7) 0.21124(5) 0.0285(3) Uani 1 1 d . . .
O6c O -0.04488(11) 0.28513(6) 0.15154(6) 0.0287(3) Uani 1 1 d . . .
C1c C 0.00730(18) 0.57133(9) 0.15306(9) 0.0351(4) Uani 1 1 d . . .
H1ca H -0.0167 0.6087 0.1737 0.042 Uiso 1 1 calc R . .
H1cb H 0.0108 0.5842 0.1134 0.042 Uiso 1 1 calc R . .
C2c C 0.11936(18) 0.55306(10) 0.17792(9) 0.0367(4) Uani 1 1 d . . .
H2ca H 0.1686 0.5899 0.1768 0.044 Uiso 1 1 calc R . .
H2cb H 0.1175 0.5403 0.2177 0.044 Uiso 1 1 calc R . .
C3c C 0.26198(16) 0.48125(10) 0.17046(9) 0.0354(4) Uani 1 1 d . . .
H3ca H 0.2555 0.4598 0.2068 0.043 Uiso 1 1 calc R . .
H3cb H 0.3104 0.5183 0.1775 0.043 Uiso 1 1 calc R . .
C4c C 0.30809(15) 0.43670(10) 0.13086(10) 0.0350(4) Uani 1 1 d . . .
H4ca H 0.3117 0.4577 0.0940 0.042 Uiso 1 1 calc R . .
H4cb H 0.3824 0.4246 0.1458 0.042 Uiso 1 1 calc R . .
C5c C 0.28268(16) 0.33856(10) 0.08485(9) 0.0345(4) Uani 1 1 d . . .
H5ca H 0.3604 0.3305 0.0957 0.041 Uiso 1 1 calc R . .
H5cb H 0.2747 0.3573 0.0467 0.041 Uiso 1 1 calc R . .
C6c C 0.22086(18) 0.27735(10) 0.08485(9) 0.0357(4) Uani 1 1 d . . .
H6ca H 0.2546 0.2464 0.0608 0.043 Uiso 1 1 calc R . .
H6cb H 0.2275 0.2602 0.1236 0.043 Uiso 1 1 calc R . .
C7c C -0.17415(17) 0.54077(11) 0.12069(8) 0.0362(4) Uani 1 1 d . . .
H7ca H -0.1890 0.5857 0.1290 0.043 Uiso 1 1 calc R . .
H7cb H -0.2352 0.5152 0.1319 0.043 Uiso 1 1 calc R . .
C8c C -0.16895(17) 0.53357(9) 0.05836(8) 0.0321(4) Uani 1 1 d . . .
H8ca H -0.2376 0.5481 0.0377 0.039 Uiso 1 1 calc R . .
H8cb H -0.1094 0.5597 0.0462 0.039 Uiso 1 1 calc R . .
C9c C -0.16248(16) 0.45698(10) -0.01237(8) 0.0310(4) Uani 1 1 d . . .
H9ca H -0.1067 0.4808 -0.0305 0.037 Uiso 1 1 calc R . .
H9cb H -0.2345 0.4714 -0.0289 0.037 Uiso 1 1 calc R . .
C10c C -0.15021(17) 0.38792(10) -0.02234(9) 0.0358(4) Uani 1 1 d . . .
H10a H -0.2012 0.3638 -0.0012 0.043 Uiso 1 1 calc R . .
H10b H -0.1669 0.3785 -0.0629 0.043 Uiso 1 1 calc R . .
C11c C -0.0207(2) 0.30617(10) -0.02104(10) 0.0414(5) Uani 1 1 d . . .
H11a H -0.0261 0.3036 -0.0626 0.050 Uiso 1 1 calc R . .
H11b H -0.0752 0.2772 -0.0076 0.050 Uiso 1 1 calc R . .
C12c C 0.0912(2) 0.28633(10) 0.00331(9) 0.0390(5) Uani 1 1 d . . .
H12a H 0.1076 0.2442 -0.0121 0.047 Uiso 1 1 calc R . .
H12b H 0.1444 0.3169 -0.0092 0.047 Uiso 1 1 calc R . .
C13c C -0.09869(19) 0.50989(11) 0.21305(8) 0.0376(5) Uani 1 1 d . . .
H13a H -0.1417 0.5461 0.2251 0.045 Uiso 1 1 calc R . .
H13b H -0.0300 0.5088 0.2379 0.045 Uiso 1 1 calc R . .
C14c C -0.15923(17) 0.45005(11) 0.22082(9) 0.0387(5) Uani 1 1 d . . .
H14a H -0.1809 0.4484 0.2596 0.046 Uiso 1 1 calc R . .
H14b H -0.2257 0.4493 0.1943 0.046 Uiso 1 1 calc R . .
C15c C -0.15744(16) 0.33961(11) 0.21081(8) 0.0343(4) Uani 1 1 d . . .
H15a H -0.2150 0.3410 0.1790 0.041 Uiso 1 1 calc R . .
H15b H -0.1923 0.3365 0.2462 0.041 Uiso 1 1 calc R . .
C16c C -0.08735(16) 0.28311(10) 0.20501(8) 0.0325(4) Uani 1 1 d . . .
H16a H -0.0273 0.2830 0.2355 0.039 Uiso 1 1 calc R . .
H16b H -0.1300 0.2438 0.2081 0.039 Uiso 1 1 calc R . .
C17c C 0.0252(2) 0.23334(10) 0.14534(10) 0.0401(5) Uani 1 1 d . . .
H17a H -0.0083 0.1937 0.1575 0.048 Uiso 1 1 calc R . .
H17b H 0.0941 0.2399 0.1692 0.048 Uiso 1 1 calc R . .
C18c C 0.0463(2) 0.22813(10) 0.08486(10) 0.0434(5) Uani 1 1 d . . .
H18a H 0.0886 0.1891 0.0799 0.052 Uiso 1 1 calc R . .
H18b H -0.0237 0.2239 0.0614 0.052 Uiso 1 1 calc R . .
C1s C 0.0078(3) 0.98808(15) 0.52537(12) 0.0342(8) Uani 0.50 1 d PGU . .
C2s C 0.0449(3) 1.04783(14) 0.51189(15) 0.048(3) Uani 0.50 1 d PGU . .
C3s C 0.0282(3) 1.06985(14) 0.45684(17) 0.0480(12) Uani 0.50 1 d PGU . .
C4s C -0.0256(3) 1.03213(19) 0.41526(13) 0.0497(3) Uani 0.50 1 d PGU . .
C5s C -0.0627(3) 0.97238(17) 0.42874(14) 0.0528(12) Uani 0.50 1 d PGU . .
C6s C -0.0460(3) 0.95035(13) 0.48379(15) 0.037(3) Uani 0.50 1 d PGU . .
Cl1s Cl 0.02925(13) 0.95999(7) 0.59326(6) 0.0497(3) Uani 0.50 1 d P . .
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
Fe(1 N(5a 1.999(5) . ?
Fe(1 N(3) 2.1045(14) . ?
Fe(1 N(5b 2.114(5) . ?
Fe(1 N(4) 2.1140(14) . ?
Fe(1 N(1) 2.1193(14) . ?
Fe(1 N(2) 2.1361(15) . ?
N(1) C(a2 1.371(2) . ?
N(1) C(a1 1.377(2) . ?
N(2) C(a3 1.373(2) . ?
N(2) C(a4 1.376(2) . ?
N(3) C(a5 1.372(2) . ?
N(3) C(a6 1.374(2) . ?
N(4) C(a8 1.370(2) . ?
N(4) C(a7 1.371(2) . ?
C(a1 C(m4 1.402(2) . ?
C(a1 C(b1 1.442(2) . ?
C(a2 C(m1 1.412(2) . ?
C(a2 C(b2 1.446(2) . ?
C(a3 C(m1 1.405(2) . ?
C(a3 C(b3 1.450(2) . ?
C(a4 C(m2 1.404(2) . ?
C(a4 C(b4 1.447(2) . ?
C(a5 C(m2 1.408(2) . ?
C(a5 C(b5 1.440(2) . ?
C(a6 C(m3 1.409(2) . ?
C(a6 C(b6 1.445(2) . ?
C(a7 C(m3 1.406(2) . ?
C(a7 C(b7 1.449(2) . ?
C(a8 C(m4 1.403(2) . ?
C(a8 C(b8 1.445(2) . ?
C(b1 C(b2 1.360(2) . ?
C(b1 H(b1 0.9500 . ?
C(b2 H(b2 0.9500 . ?
C(b3 C(b4 1.354(2) . ?
C(b3 H(b3 0.9500 . ?
C(b4 H(b4 0.9500 . ?
C(b5 C(b6 1.361(3) . ?
C(b5 H(b5 0.9500 . ?
C(b6 H(b6 0.9500 . ?
C(b7 C(b8 1.357(2) . ?
C(b7 H(b7 0.9500 . ?
C(b8 H(b8 0.9500 . ?
C(m1 C11 1.494(2) . ?
C(m2 C21 1.501(2) . ?
C(m3 C31 1.498(2) . ?
C(m4 C41 1.500(2) . ?
C11 C16 1.394(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.391(2) . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.393(2) . ?
C31 C32 1.394(2) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.389(2) . ?
C41 C42 1.393(2) . ?
C42 C43 1.396(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N(5a C(1a 1.364(5) . ?
N(5a C(3a 1.383(7) . ?
C(1a N(6a 1.383(14) . ?
C(1a C(4a 1.464(6) . ?
N(6a C(2a 1.313(13) . ?
C(2a C(3a 1.361(5) . ?
C(2a H(2a 0.9500 . ?
C(3a H(3a 0.9500 . ?
C(4a H(4a 0.9800 . ?
C(4a H(4b 0.9800 . ?
C(4a H(4c 0.9800 . ?
N(5b C(1b 1.348(6) . ?
N(5b C(3b 1.365(7) . ?
C(1b N(6b 1.372(14) . ?
C(1b C(4b 1.481(7) . ?
N(6b C(2b 1.320(14) . ?
C(2b C(3b 1.359(6) . ?
C(2b H(2b 0.9500 . ?
C(3b H(3b 0.9500 . ?
C(4b H(4d 0.9800 . ?
C(4b H(4e 0.9800 . ?
C(4b H(4f 0.9800 . ?
K(1) O6c 2.7322(14) . ?
K(1) O3c 2.8101(15) . ?
K(1) O5c 2.8204(15) . ?
K(1) O4c 2.8633(15) . ?
K(1) O1c 2.8735(14) . ?
K(1) O2c 2.8878(15) . ?
K(1) N1c 2.9607(16) . ?
K(1) N2c 3.0174(17) . ?
N1c C1c 1.469(3) . ?
N1c C13c 1.475(2) . ?
N1c C7c 1.476(3) . ?
N2c C12c 1.463(3) . ?
N2c C18c 1.472(3) . ?
N2c C6c 1.475(3) . ?
O1c C3c 1.424(2) . ?
O1c C2c 1.427(2) . ?
O2c C4c 1.427(2) . ?
O2c C5c 1.429(2) . ?
O3c C9c 1.414(2) . ?
O3c C8c 1.423(2) . ?
O4c C11c 1.422(2) . ?
O4c C10c 1.432(2) . ?
O5c C14c 1.425(2) . ?
O5c C15c 1.428(2) . ?
O6c C17c 1.413(3) . ?
O6c C16c 1.430(2) . ?
C1c C2c 1.509(3) . ?
C1c H1ca 0.9900 . ?
C1c H1cb 0.9900 . ?
C2c H2ca 0.9900 . ?
C2c H2cb 0.9900 . ?
C3c C4c 1.488(3) . ?
C3c H3ca 0.9900 . ?
C3c H3cb 0.9900 . ?
C4c H4ca 0.9900 . ?
C4c H4cb 0.9900 . ?
C5c C6c 1.502(3) . ?
C5c H5ca 0.9900 . ?
C5c H5cb 0.9900 . ?
C6c H6ca 0.9900 . ?
C6c H6cb 0.9900 . ?
C7c C8c 1.504(3) . ?
C7c H7ca 0.9900 . ?
C7c H7cb 0.9900 . ?
C8c H8ca 0.9900 . ?
C8c H8cb 0.9900 . ?
C9c C10c 1.485(3) . ?
C9c H9ca 0.9900 . ?
C9c H9cb 0.9900 . ?
C10c H10a 0.9900 . ?
C10c H10b 0.9900 . ?
C11c C12c 1.512(3) . ?
C11c H11a 0.9900 . ?
C11c H11b 0.9900 . ?
C12c H12a 0.9900 . ?
C12c H12b 0.9900 . ?
C13c C14c 1.490(3) . ?
C13c H13a 0.9900 . ?
C13c H13b 0.9900 . ?
C14c H14a 0.9900 . ?
C14c H14b 0.9900 . ?
C15c C16c 1.490(3) . ?
C15c H15a 0.9900 . ?
C15c H15b 0.9900 . ?
C16c H16a 0.9900 . ?
C16c H16b 0.9900 . ?
C17c C18c 1.497(3) . ?
C17c H17a 0.9900 . ?
C17c H17b 0.9900 . ?
C18c H18a 0.9900 . ?
C18c H18b 0.9900 . ?
C1s C2s 1.3900 . ?
C1s C6s 1.3900 . ?
C1s Cl1s 1.721(3) . ?
C2s C3s 1.3900 . ?
C3s C4s 1.3900 . ?
C4s C5s 1.3900 . ?
C5s C6s 1.3900 . ?
