#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101081.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_7101081
loop_
_publ_author_name
'P. Comba'
'Shigemasa Kuwata'
'Gerald Linti'
'Hans Pritzkow'
'Mate Tarnai'
'Hubert Wadepohl'
_publ_section_title
;
Oxidative N-dealkylation in cobalt-bispidine-H2O2 systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602571d
_journal_year                    2006
_chemical_formula_moiety         '2( C22 H22 Co N4 O9), P F6, K3, 9.4( H2 O)'
_chemical_formula_sum            'C44 H63 Co2 F6 K3 N8 O27.5 P'
_chemical_formula_weight         1524.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.279(1)
_cell_angle_beta                 111.414(1)
_cell_angle_gamma                107.638(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8467(8)
_cell_length_b                   14.6159(9)
_cell_length_c                   16.919(1)
_cell_measurement_temperature    103(2)
_cell_volume                     2851.2(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.775
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C44 H63 Co2 F6 K3 N8 O27.5 P1'
_cod_database_code               7101081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.73412(3) 0.61427(3) 0.90347(2) 0.01557(8) Uani 1 1 d . . .
Co2 Co 0.72600(3) 0.12253(3) 0.18529(2) 0.01299(7) Uani 1 1 d . . .
K1 K 0.68882(5) 0.07200(5) 0.65370(4) 0.02184(12) Uani 1 1 d . . .
K2 K 0.30783(5) 0.20283(5) 0.52427(4) 0.02785(14) Uani 1 1 d . . .
K3 K 0.09804(6) 0.22670(5) 0.63297(4) 0.02847(14) Uani 1 1 d . . .
O1 O 0.52358(17) 0.28950(15) 0.66106(13) 0.0174(4) Uani 1 1 d . B .
O2 O 0.56055(17) 0.22809(15) 0.78095(14) 0.0196(4) Uani 1 1 d . B .
O3 O 0.32675(17) 0.28643(17) 0.68645(14) 0.0265(4) Uani 1 1 d . B .
O4 O 0.37028(18) 0.30826(17) 0.83137(14) 0.0250(4) Uani 1 1 d . B .
O5 O 0.71431(18) 0.27300(16) 0.67690(14) 0.0243(4) Uani 1 1 d . B .
O6 O 0.8444(2) 0.3125(2) 0.81798(17) 0.0398(6) Uani 1 1 d . B .
O7 O 0.80142(16) -0.02419(14) 0.43909(13) 0.0160(3) Uani 1 1 d . . .
O8 O 0.88025(16) 0.15291(15) 0.49747(12) 0.0171(4) Uani 1 1 d . . .
O9 O 1.08506(16) 0.15439(15) 0.47190(13) 0.0205(4) Uani 1 1 d . . .
O10 O 1.00589(16) -0.01514(15) 0.40463(13) 0.0198(4) Uani 1 1 d . . .
O11 O 0.53939(16) -0.04271(15) 0.37269(13) 0.0195(4) Uani 1 1 d . . .
O12 O 0.66476(16) 0.10526(15) 0.48541(12) 0.0199(4) Uani 1 1 d . . .
O13 O 0.81990(19) 0.71911(16) 1.02009(13) 0.0260(4) Uani 1 1 d . . .
O14 O 0.76884(17) 0.74732(14) 0.89335(13) 0.0203(4) Uani 1 1 d . . .
O15 O 0.8695(3) 0.88336(19) 1.02296(18) 0.0572(9) Uani 1 1 d . . .
O16 O 0.73016(16) 0.22901(14) 0.13462(13) 0.0179(4) Uani 1 1 d . . .
O17 O 0.65279(17) 0.06814(15) 0.05657(12) 0.0183(4) Uani 1 1 d . . .
O18 O 0.65256(18) 0.18147(17) -0.01809(14) 0.0244(4) Uani 1 1 d . . .
O19 O 0.7257(4) 0.1155(3) 0.8461(3) 0.0774(13) Uani 1 1 d . . .
O20 O 0.9255(3) 0.2096(3) 0.7235(3) 0.0816(15) Uani 1 1 d . . .
O21 O 0.53069(19) -0.11938(17) 0.51118(15) 0.0237(4) Uani 1 1 d . . .
O22 O 0.4087(4) 0.2734(4) 0.4238(3) 0.0920(14) Uani 1 1 d . B .
O23 O 0.1881(2) 0.04182(19) 0.35492(19) 0.0319(5) Uani 1 1 d . . .
O24 O 0.1003(4) 0.4238(3) 0.6531(5) 0.131(3) Uani 1 1 d . B .
O25 O 0.1553(2) 0.2432(3) 0.80629(17) 0.0514(9) Uani 1 1 d . B .
O26 O 0.8682(3) 0.3440(3) 0.6012(3) 0.0759(12) Uani 1 1 d . . .
O27 O 0.9594(5) 0.0552(4) 0.8213(4) 0.0317(16) Uani 0.399(6) 1 d P A 1
O28 O 0.8522(5) 0.0275(5) 0.9283(4) 0.0344(16) Uani 0.399(6) 1 d P A 1
O278 O 0.8802(4) 0.0267(3) 0.8377(3) 0.0396(13) Uani 0.601(6) 1 d P A 2
N1 N 0.65122(18) 0.53113(16) 0.77670(14) 0.0141(4) Uani 1 1 d . . .
N2 N 0.71047(19) 0.48442(17) 0.93512(14) 0.0167(4) Uani 1 1 d . . .
N3 N 0.5889(2) 0.61030(17) 0.89169(15) 0.0173(4) Uani 1 1 d . . .
N4 N 0.86744(19) 0.61382(17) 0.89232(15) 0.0184(4) Uani 1 1 d . . .
N5 N 0.80569(18) 0.20130(16) 0.31369(14) 0.0140(4) Uani 1 1 d . . .
N6 N 0.71065(17) -0.00681(16) 0.21594(14) 0.0124(4) Uani 1 1 d . . .
N7 N 0.87279(19) 0.14021(17) 0.19447(16) 0.0172(4) Uani 1 1 d . . .
N8 N 0.59227(18) 0.12637(16) 0.19470(14) 0.0138(4) Uani 1 1 d . . .
C1 C 0.5316(2) 0.46952(19) 0.76056(16) 0.0140(4) Uani 1 1 d . . .
C2 C 0.5237(2) 0.37957(19) 0.79701(17) 0.0147(4) Uani 1 1 d . B .
C3 C 0.5878(2) 0.4162(2) 0.90008(17) 0.0170(5) Uani 1 1 d . . .
C4 C 0.7596(2) 0.4182(2) 0.89927(18) 0.0170(5) Uani 1 1 d . . .
C5 C 0.7045(2) 0.38250(19) 0.79602(17) 0.0153(4) Uani 1 1 d . B .
C6 C 0.7193(2) 0.47319(19) 0.76040(17) 0.0153(4) Uani 1 1 d . . .
C7 C 0.5749(2) 0.31533(19) 0.75527(17) 0.0155(5) Uani 1 1 d . . .
C8 C 0.6425(2) 0.5939(2) 0.71648(18) 0.0172(5) Uani 1 1 d . . .
C9 C 0.5010(2) 0.5431(2) 0.81174(17) 0.0168(5) Uani 1 1 d . . .
C10 C 0.5697(3) 0.6734(2) 0.94818(19) 0.0218(5) Uani 1 1 d . . .
C11 C 0.4625(3) 0.6712(2) 0.9259(2) 0.0235(6) Uani 1 1 d . . .
C12 C 0.3722(3) 0.6031(2) 0.8429(2) 0.0228(6) Uani 1 1 d . . .
C13 C 0.3914(2) 0.5371(2) 0.78519(19) 0.0198(5) Uani 1 1 d . . .
C14 C 0.3946(2) 0.3178(2) 0.76813(19) 0.0188(5) Uani 1 1 d . . .
C15 C 0.7665(3) 0.5157(2) 1.03560(18) 0.0229(6) Uani 1 1 d . . .
C16 C 0.7606(2) 0.3177(2) 0.76145(19) 0.0196(5) Uani 1 1 d . . .
C17 C 0.8424(2) 0.5480(2) 0.81205(18) 0.0173(5) Uani 1 1 d . . .
C18 C 0.9774(2) 0.6745(2) 0.9508(2) 0.0231(6) Uani 1 1 d . . .
C19 C 1.0643(3) 0.6715(2) 0.9306(2) 0.0270(6) Uani 1 1 d . . .
C20 C 1.0387(3) 0.6065(2) 0.8474(2) 0.0263(6) Uani 1 1 d . . .
C21 C 0.9257(2) 0.5432(2) 0.7869(2) 0.0217(5) Uani 1 1 d . . .
C22 C 0.8233(3) 0.7910(2) 0.9815(2) 0.0301(7) Uani 1 1 d . . .
C23 C 0.9116(2) 0.18184(19) 0.35078(18) 0.0147(4) Uani 1 1 d . . .
C24 C 0.8880(2) 0.07654(19) 0.36328(16) 0.0133(4) Uani 1 1 d . . .
C25 C 0.8204(2) -0.01185(19) 0.27239(16) 0.0131(4) Uani 1 1 d . . .
C26 C 0.6434(2) -0.02462(19) 0.26739(16) 0.0126(4) Uani 1 1 d . . .
C27 C 0.7014(2) 0.06131(19) 0.35878(16) 0.0129(4) Uani 1 1 d . . .
C28 C 0.7208(2) 0.16805(19) 0.34960(17) 0.0141(4) Uani 1 1 d . . .
C29 C 0.8193(2) 0.06574(19) 0.41846(16) 0.0135(4) Uani 1 1 d . . .
C30 C 0.8423(2) 0.3136(2) 0.3314(2) 0.0184(5) Uani 1 1 d . . .
C31 C 0.9560(2) 0.1822(2) 0.28098(19) 0.0177(5) Uani 1 1 d . . .
C32 C 0.8992(3) 0.1201(2) 0.1261(2) 0.0235(6) Uani 1 1 d . . .
C33 C 1.0102(3) 0.1398(3) 0.1418(2) 0.0288(7) Uani 1 1 d . . .
C34 C 1.0956(3) 0.1851(2) 0.2296(3) 0.0292(7) Uani 1 1 d . . .
C35 C 1.0691(2) 0.2078(2) 0.3007(2) 0.0235(6) Uani 1 1 d . . .
C36 C 1.0033(2) 0.0722(2) 0.41797(17) 0.0164(5) Uani 1 1 d . . .
C37 C 0.6493(2) -0.0939(2) 0.12807(17) 0.0160(5) Uani 1 1 d . . .
C38 C 0.6280(2) 0.0391(2) 0.40930(17) 0.0156(5) Uani 1 1 d . . .
C39 C 0.6105(2) 0.16280(19) 0.28145(17) 0.0146(4) Uani 1 1 d . . .
C40 C 0.4920(2) 0.1073(2) 0.12708(18) 0.0172(5) Uani 1 1 d . . .
C41 C 0.4069(2) 0.1243(2) 0.1433(2) 0.0212(5) Uani 1 1 d . . .
C42 C 0.4258(2) 0.1633(2) 0.2318(2) 0.0238(6) Uani 1 1 d . . .
C43 C 0.5303(2) 0.1832(2) 0.30238(19) 0.0202(5) Uani 1 1 d . . .
C44 C 0.6763(2) 0.1609(2) 0.05213(18) 0.0186(5) Uani 1 1 d . . .
P1 P 0.2890(4) 0.5092(2) 0.5085(3) 0.0382(7) Uani 0.532(5) 1 d P B 1
F1 F 0.3667(6) 0.5688(4) 0.6134(3) 0.0573(17) Uani 0.532(5) 1 d P B 1
F2 F 0.2725(5) 0.4016(3) 0.5255(4) 0.0535(15) Uani 0.532(5) 1 d P B 1
F3 F 0.2240(5) 0.4483(4) 0.4019(3) 0.0527(15) Uani 0.532(5) 1 d P B 1
F4 F 0.1829(7) 0.5079(6) 0.5129(5) 0.075(2) Uani 0.532(5) 1 d P B 1
F5 F 0.3125(6) 0.6132(4) 0.4893(4) 0.077(2) Uani 0.532(5) 1 d P B 1
F6 F 0.4085(5) 0.5135(5) 0.5046(4) 0.079(2) Uani 0.532(5) 1 d P B 1
P1A P 0.2675(4) 0.4735(4) 0.5057(3) 0.0409(9) Uani 0.468(5) 1 d P B 2
F1A F 0.2966(5) 0.3819(5) 0.4696(5) 0.0641(19) Uani 0.468(5) 1 d P B 2
F2A F 0.3857(5) 0.5248(6) 0.5902(5) 0.061(2) Uani 0.468(5) 1 d P B 2
F3A F 0.3189(6) 0.5348(5) 0.4534(4) 0.061(2) Uani 0.468(5) 1 d P B 2
F4A F 0.2401(7) 0.5700(9) 0.5430(7) 0.143(6) Uani 0.468(5) 1 d P B 2
F5A F 0.1440(5) 0.4236(6) 0.4209(4) 0.071(2) Uani 0.468(5) 1 d P B 2
F6A F 0.2134(7) 0.4106(8) 0.5567(5) 0.121(4) Uani 0.468(5) 1 d P B 2
H1 H 0.482(3) 0.442(2) 0.699(2) 0.011(7) Uiso 1 1 d . . .
H1O H 0.568(4) 0.280(3) 0.652(3) 0.032(11) Uiso 1 1 d . . .
H2O H 0.536(3) 0.184(3) 0.739(3) 0.034(11) Uiso 1 1 d . . .
H3A H 0.554(3) 0.451(3) 0.926(2) 0.020 Uiso 1 1 d . . .
H3B H 0.584(3) 0.363(3) 0.917(2) 0.018(8) Uiso 1 1 d . . .
H4A H 0.839(3) 0.453(3) 0.922(2) 0.017(8) Uiso 1 1 d . . .
H4B H 0.745(3) 0.361(3) 0.916(2) 0.015(8) Uiso 1 1 d . . .
H6 H 0.699(3) 0.449(2) 0.699(2) 0.013(7) Uiso 1 1 d . . .
H7O H 0.856(4) -0.017(3) 0.481(3) 0.036(11) Uiso 1 1 d . . .
H8O H 0.837(3) 0.156(3) 0.518(2) 0.022(9) Uiso 1 1 d . . .
H8A H 0.599(3) 0.548(2) 0.654(2) 0.015(8) Uiso 1 1 d . . .
H8B H 0.717(3) 0.634(3) 0.725(2) 0.023(9) Uiso 1 1 d . . .
H8C H 0.606(3) 0.634(3) 0.729(2) 0.024(9) Uiso 1 1 d . . .
H10 H 0.633(3) 0.721(3) 1.006(3) 0.034(10) Uiso 1 1 d . . .
H11 H 0.451(3) 0.714(3) 0.964(3) 0.030(10) Uiso 1 1 d . . .
H12 H 0.302(3) 0.603(3) 0.829(2) 0.023(9) Uiso 1 1 d . . .
H13 H 0.334(3) 0.492(3) 0.728(2) 0.019(8) Uiso 1 1 d . . .
H15A H 0.757(3) 0.454(3) 1.052(2) 0.023(9) Uiso 1 1 d . . .
H15B H 0.726(3) 0.551(3) 1.058(2) 0.021(9) Uiso 1 1 d . . .
H15C H 0.845(3) 0.557(3) 1.056(2) 0.027(9) Uiso 1 1 d . . .
H18 H 0.989(3) 0.715(3) 0.997(2) 0.020(9) Uiso 1 1 d . . .
H19 H 1.139(3) 0.715(3) 0.975(3) 0.030(10) Uiso 1 1 d . . .
H20 H 1.093(3) 0.603(3) 0.830(3) 0.031(10) Uiso 1 1 d . . .
H21 H 0.907(3) 0.501(3) 0.732(3) 0.033(10) Uiso 1 1 d . . .
H23 H 0.963(3) 0.231(3) 0.404(2) 0.018(8) Uiso 1 1 d . . .
H25A H 0.860(3) -0.013(3) 0.237(2) 0.019(8) Uiso 1 1 d . . .
H25B H 0.803(3) -0.073(3) 0.283(2) 0.025(9) Uiso 1 1 d . . .
H26A H 0.570(3) -0.030(2) 0.235(2) 0.015(8) Uiso 1 1 d . . .
H26B H 0.642(3) -0.083(2) 0.278(2) 0.013(7) Uiso 1 1 d . . .
H28 H 0.747(3) 0.215(3) 0.407(2) 0.018(8) Uiso 1 1 d . . .
H30A H 0.892(3) 0.333(2) 0.309(2) 0.013(8) Uiso 1 1 d . . .
H30B H 0.781(3) 0.328(3) 0.309(2) 0.025(9) Uiso 1 1 d . . .
H30C H 0.881(3) 0.350(3) 0.398(3) 0.026(9) Uiso 1 1 d . . .
H32 H 0.836(4) 0.089(3) 0.065(3) 0.045(12) Uiso 1 1 d . . .
H33 H 1.027(3) 0.124(3) 0.092(3) 0.030(10) Uiso 1 1 d . . .
H34 H 1.169(3) 0.197(3) 0.242(2) 0.028(9) Uiso 1 1 d . . .
H35 H 1.127(3) 0.240(3) 0.362(3) 0.031(10) Uiso 1 1 d . . .
H37A H 0.694(3) -0.085(2) 0.094(2) 0.014(8) Uiso 1 1 d . . .
H37B H 0.580(3) -0.088(3) 0.098(2) 0.025(9) Uiso 1 1 d . . .
H37C H 0.641(3) -0.157(2) 0.140(2) 0.014(8) Uiso 1 1 d . . .
H40 H 0.479(3) 0.079(3) 0.067(2) 0.024(9) Uiso 1 1 d . . .
H41 H 0.345(3) 0.112(3) 0.101(2) 0.021(9) Uiso 1 1 d . . .
H42 H 0.367(3) 0.175(3) 0.246(3) 0.030(10) Uiso 1 1 d . . .
H43 H 0.546(3) 0.209(3) 0.360(3) 0.029(10) Uiso 1 1 d . . .
H20O H 0.989(4) 0.218(3) 0.755(3) 0.039(12) Uiso 1 1 d . . .
H20Q H 0.909(6) 0.247(6) 0.755(5) 0.11(3) Uiso 1 1 d . . .
H21O H 0.472(4) -0.121(3) 0.510(3) 0.036(11) Uiso 1 1 d . . .
H21Q H 0.532(4) -0.098(3) 0.467(3) 0.040(11) Uiso 1 1 d . . .
H23O H 0.125(4) 0.011(4) 0.365(3) 0.052(13) Uiso 1 1 d . . .
H23Q H 0.156(5) 0.021(4) 0.296(4) 0.074(18) Uiso 1 1 d . . .
H25O H 0.232(6) 0.265(5) 0.816(5) 0.11(2) Uiso 1 1 d . . .
H25Q H 0.162(4) 0.253(4) 0.867(4) 0.070(16) Uiso 1 1 d . . .
H24O H 0.0132 0.4084 0.6378 0.117(13) Uiso 1 1 d . . .
H19O H 0.6967 0.1310 0.8835 0.117(13) Uiso 1 1 d . . .
H19Q H 0.7625 0.1824 0.8446 0.117(13) Uiso 1 1 d . . .
H22O H 0.3993 0.3357 0.4527 0.117(13) Uiso 1 1 d . . .
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
Co1 O13 1.912(2) . ?
Co1 O14 1.9146(19) . ?
Co1 N4 1.925(2) . ?
Co1 N3 1.928(2) . ?
Co1 N1 1.932(2) . ?
Co1 N2 2.036(2) . ?
Co2 O17 1.9039(18) . ?
Co2 N7 1.913(2) . ?
Co2 O16 1.9141(19) . ?
Co2 N8 1.932(2) . ?
Co2 N5 1.940(2) . ?
Co2 N6 2.027(2) . ?
K1 O23 2.738(2) 2_656 ?
K1 O5 2.780(2) . ?
K1 O21 2.868(2) . ?
K1 O12 2.899(2) . ?
K1 O20 2.904(4) . ?
K1 O11 2.906(2) 2_656 ?
K1 O19 3.006(3) . ?
K1 K2 4.5484(10) 2_656 ?
K2 O3 2.657(2) . ?
K2 O9 2.690(2) 1_455 ?
K2 O1 2.720(2) . ?
K2 O22 2.729(4) . ?
K2 O23 2.833(3) . ?
K2 O7 2.901(2) 2_656 ?
K2 F1A 2.969(6) . ?
K2 O21 3.032(2) 2_656 ?
K2 F2 3.087(5) . ?
K2 K1 4.5484(10) 2_656 ?
K3 O9 2.641(2) 1_455 ?
K3 O25 2.682(3) . ?
K3 O8 2.743(2) 1_455 ?
K3 O3 2.745(2) . ?
K3 O10 2.811(2) 2_656 ?
K3 O24 2.823(4) . ?
K3 O20 3.251(4) 1_455 ?
K3 C36 3.400(3) 1_455 ?
O1 C7 1.401(3) . ?
O1 H1O 0.73(4) . ?
O2 C7 1.407(3) . ?
O2 H2O 0.74(4) . ?
O3 C14 1.243(3) . ?
O4 C14 1.253(3) . ?
O5 C16 1.263(3) . ?
O6 C16 1.240(4) . ?
O7 C29 1.399(3) . ?
O7 K2 2.901(2) 2_656 ?
O7 H7O 0.78(4) . ?
O8 C29 1.408(3) . ?
O8 K3 2.7434(19) 1_655 ?
O8 H8O 0.80(4) . ?
O9 C36 1.245(3) . ?
O9 K3 2.641(2) 1_655 ?
O9 K2 2.690(2) 1_655 ?
O10 C36 1.265(3) . ?
O10 K3 2.811(2) 2_656 ?
O11 C38 1.259(3) . ?
O11 K1 2.906(2) 2_656 ?
O12 C38 1.260(3) . ?
O13 C22 1.340(4) . ?
O14 C22 1.310(4) . ?
O15 C22 1.225(4) . ?
O16 C44 1.320(3) . ?
O17 C44 1.319(3) . ?
O18 C44 1.235(3) . ?
O19 H19O 0.89 . ?
O19 H19Q 0.97 . ?
O20 K3 3.251(4) 1_655 ?
O20 H20O 0.80(5) . ?
O20 H20Q 0.83(7) . ?
O21 K2 3.032(2) 2_656 ?
O21 H21O 0.81(4) . ?
O21 H21Q 0.87(4) . ?
O22 H22O 1.02 . ?
O23 K1 2.738(2) 2_656 ?
O23 H23O 0.95(5) . ?
O23 H23Q 0.88(6) . ?
O24 H24O 1.08 . ?
O25 H25O 0.95(7) . ?
O25 H25Q 0.98(6) . ?
N1 C8 1.495(3) . ?
N1 C6 1.505(3) . ?
N1 C1 1.516(3) . ?
N2 C15 1.489(3) . ?
N2 C4 1.496(3) . ?
N2 C3 1.496(4) . ?
N3 C10 1.350(3) . ?
N3 C9 1.353(3) . ?
N4 C18 1.350(4) . ?
N4 C17 1.354(3) . ?
N5 C30 1.494(3) . ?
N5 C23 1.509(3) . ?
N5 C28 1.510(3) . ?
N6 C26 1.492(3) . ?
N6 C37 1.495(3) . ?
N6 C25 1.504(3) . ?
N7 C32 1.342(4) . ?
N7 C31 1.355(4) . ?
N8 C40 1.339(3) . ?
N8 C39 1.358(3) . ?
C1 C9 1.505(4) . ?
C1 C2 1.549(3) . ?
C1 H1 0.93(3) . ?
C2 C3 1.527(3) . ?
C2 C7 1.547(4) . ?
C2 C14 1.568(4) . ?
C3 H3A 0.94(3) . ?
C3 H3B 0.86(3) . ?
C4 C5 1.528(4) . ?
C4 H4A 0.95(3) . ?
C4 H4B 0.91(3) . ?
C5 C6 1.549(4) . ?
C5 C16 1.551(4) . ?
C5 C7 1.557(4) . ?
C6 C17 1.508(4) . ?
C6 H6 0.94(3) . ?
C8 H8A 0.97(3) . ?
C8 H8B 0.96(4) . ?
C8 H8C 0.92(4) . ?
C9 C13 1.385(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.97(4) . ?
C11 C12 1.395(5) . ?
C11 H11 0.91(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.91(4) . ?
C13 H13 0.93(3) . ?
C15 H15A 0.98(4) . ?
C15 H15B 0.98(4) . ?
C15 H15C 0.96(4) . ?
C17 C21 1.382(4) . ?
C18 C19 1.376(5) . ?
C18 H18 0.81(4) . ?
C19 C20 1.384(5) . ?
C19 H19 0.94(4) . ?
C20 C21 1.391(4) . ?
C20 H20 0.91(4) . ?
C21 H21 0.91(4) . ?
C23 C31 1.517(4) . ?
C23 C24 1.547(3) . ?
C23 H23 0.90(3) . ?
C24 C25 1.533(3) . ?
C24 C36 1.554(3) . ?
C24 C29 1.554(3) . ?
C25 H25A 0.95(3) . ?
C25 H25B 0.92(4) . ?
C26 C27 1.528(3) . ?
C26 H26A 0.94(3) . ?
C26 H26B 0.89(3) . ?
C27 C29 1.548(3) . ?
C27 C28 1.550(4) . ?
C27 C38 1.553(3) . ?
C28 C39 1.508(3) . ?
C28 H28 0.94(3) . ?
C30 H30A 0.89(3) . ?
C30 H30B 0.91(4) . ?
C30 H30C 1.00(4) . ?
C31 C35 1.385(4) . ?
C32 C33 1.385(4) . ?
C32 H32 0.97(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.96(4) . ?
C34 C35 1.389(5) . ?
C34 H34 0.92(4) . ?
C35 H35 0.95(4) . ?
C36 K3 3.400(3) 1_655 ?
C37 H37A 0.99(3) . ?
C37 H37B 0.95(4) . ?
C37 H37C 0.96(3) . ?
C39 C43 1.377(4) . ?
C40 C41 1.384(4) . ?
C40 H40 0.94(4) . ?
C41 C42 1.387(4) . ?
C41 H41 0.83(4) . ?
C42 C43 1.396(4) . ?
C42 H42 0.98(4) . ?
C43 H43 0.90(4) . ?
P1 F4 1.492(8) . ?
P1 F5 1.579(6) . ?
P1 F1 1.580(6) . ?
P1 F3 1.599(5) . ?
P1 F2 1.616(5) . ?
P1 F6 1.664(8) . ?
P1A F2A 1.553(7) . ?
P1A F3A 1.574(7) . ?
P1A F1A 1.585(8) . ?
P1A F6A 1.587(9) . ?
P1A F5A 1.600(7) . ?
P1A F4A 1.638(10) . ?
