#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301008.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_4301008
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C48 H56 Cl Fe N14 Ni O6'
_chemical_formula_weight  1075.08
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  12.031(3)
_cell_length_b  15.177(4)
_cell_length_c  15.386(4)
_cell_angle_alpha  106.197(16)
_cell_angle_beta  94.706(17)
_cell_angle_gamma  107.583(17)
_cell_volume  2528.9(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.412
_diffrn_ambient_temperature  293(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
Fe1 Fe 0.17043(6) 0.46371(5) 0.19768(5) 0.03618(19) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.0000 0.0376(2) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.5000 0.0415(2) Uani 1 2 d S . .
Cl1 Cl 0.63005(17) 0.70628(14) 0.43816(13) 0.0741(5) Uani 1 1 d . . .
N11 N -0.1029(4) 0.5720(4) 0.4552(3) 0.0525(12) Uani 1 1 d . . .
H2C H -0.1318 0.6009 0.5040 0.063 Uiso 1 1 calc R . .
C1 C 0.2789(4) 0.4825(3) 0.1108(3) 0.0359(11) Uani 1 1 d . . .
C2 C 0.0970(4) 0.4614(4) 0.3060(4) 0.0383(11) Uani 1 1 d . . .
N2 N 0.0587(4) 0.4682(3) 0.3732(3) 0.0456(11) Uani 1 1 d . . .
N3 N 0.2250(4) 0.6090(3) 0.2511(3) 0.0430(10) Uani 1 1 d . . .
N1 N 0.3487(4) 0.4911(3) 0.0635(3) 0.0421(10) Uani 1 1 d . . .
N6 N 0.2786(4) 0.4071(3) 0.2511(3) 0.0432(10) Uani 1 1 d . . .
N5 N 0.0899(4) 0.3310(3) 0.1276(3) 0.0449(10) Uani 1 1 d . . .
N7 N 0.5149(5) 0.3777(4) 0.0282(3) 0.0543(12) Uani 1 1 d . . .
H4C H 0.5726 0.3614 -0.0003 0.065 Uiso 1 1 calc R . .
N4 N 0.0425(4) 0.4843(3) 0.1382(3) 0.0429(10) Uani 1 1 d . . .
N8 N 0.6017(4) 0.5779(4) 0.1291(3) 0.0516(12) Uani 1 1 d . . .
H5C H 0.5525 0.5921 0.1685 0.062 Uiso 1 1 calc R . .
N10 N -0.1471(4) 0.3756(4) 0.4432(3) 0.0545(12) Uani 1 1 d . . .
H1A H -0.1356 0.3427 0.3874 0.065 Uiso 1 1 calc R . .
C9 C -0.0409(5) 0.3996(4) 0.0737(4) 0.0482(13) Uani 1 1 d . . .
O1 O -0.0558(4) 0.5964(4) 0.1480(4) 0.0784(14) Uani 1 1 d . . .
C7 C 0.1387(5) 0.6443(4) 0.2325(4) 0.0498(13) Uani 1 1 d . . .
C14 C -0.0127(5) 0.3146(4) 0.0670(4) 0.0491(13) Uani 1 1 d . . .
C3 C 0.3297(6) 0.6716(4) 0.3024(4) 0.0553(15) Uani 1 1 d . . .
H3A H 0.3900 0.6478 0.3145 0.066 Uiso 1 1 calc R . .
C8 C 0.0290(5) 0.5729(5) 0.1674(4) 0.0532(14) Uani 1 1 d . . .
C20 C 0.3698(5) 0.4497(5) 0.3214(4) 0.0553(15) Uani 1 1 d . . .
H20A H 0.3916 0.5164 0.3509 0.066 Uiso 1 1 calc R . .
C16 C 0.2462(5) 0.3094(4) 0.2106(4) 0.0523(14) Uani 1 1 d . . .
N9 N 0.6415(5) 0.7346(4) 0.1031(4) 0.0728(17) Uani 1 1 d . . .
C24 C 0.6916(6) 0.6706(5) 0.1325(5) 0.071(2) Uani 1 1 d . . .
H24A H 0.7350 0.7039 0.1950 0.086 Uiso 1 1 calc R . .
H24B H 0.7476 0.6564 0.0936 0.086 Uiso 1 1 calc R . .
N12 N 0.0680(6) 0.7219(4) 0.4832(4) 0.0701(16) Uani 1 1 d . . .
O2 O 0.1029(5) 0.1762(3) 0.0938(4) 0.103(2) Uani 1 1 d . . .
C23 C 0.6528(6) 0.5095(6) 0.1563(4) 0.070(2) Uani 1 1 d . . .
H23B H 0.6806 0.5329 0.2223 0.084 Uiso 1 1 calc R . .
H23A H 0.7195 0.5054 0.1261 0.084 Uiso 1 1 calc R . .
C19 C 0.4331(6) 0.3985(6) 0.3521(5) 0.0697(19) Uani 1 1 d . . .
H19A H 0.4963 0.4306 0.4013 0.084 Uiso 1 1 calc R . .
C35 C -0.2041(6) 0.4935(6) 0.3881(5) 0.071(2) Uani 1 1 d . . .
H35A H -0.1793 0.4707 0.3300 0.086 Uiso 1 1 calc R . .
H35B H -0.2676 0.5183 0.3771 0.086 Uiso 1 1 calc R . .
O6 O 0.5233(5) 0.6892(5) 0.4727(4) 0.107(2) Uani 1 1 d . . .
C36 C -0.0359(7) 0.6490(5) 0.4185(5) 0.0678(19) Uani 1 1 d . . .
H36A H -0.0108 0.6184 0.3630 0.081 Uiso 1 1 calc R . .
H36B H -0.0884 0.6815 0.4017 0.081 Uiso 1 1 calc R . .
C17 C 0.3089(7) 0.2554(5) 0.2379(5) 0.073(2) Uani 1 1 d . . .
H17A H 0.2873 0.1889 0.2074 0.088 Uiso 1 1 calc R . .
C15 C 0.1388(6) 0.2639(5) 0.1366(5) 0.0615(16) Uani 1 1 d . . .
C22 C 0.5566(7) 0.4091(5) 0.1282(4) 0.0689(19) Uani 1 1 d . . .
H22A H 0.5885 0.3628 0.1438 0.083 Uiso 1 1 calc R . .
H22B H 0.4913 0.4125 0.1605 0.083 Uiso 1 1 calc R . .
C21 C 0.4011(7) 0.2904(5) -0.0075(5) 0.074(2) Uani 1 1 d . . .
H21B H 0.4147 0.2347 0.0044 0.088 Uiso 1 1 calc R . .
H21A H 0.3405 0.3045 0.0262 0.088 Uiso 1 1 calc R . .
C18 C 0.4025(7) 0.3008(6) 0.3097(6) 0.079(2) Uani 1 1 d . . .
H18A H 0.4445 0.2655 0.3294 0.095 Uiso 1 1 calc R . .
C25 C 0.5789(7) 0.7849(5) 0.1668(6) 0.078(2) Uani 1 1 d . . .
H25A H 0.5897 0.7729 0.2251 0.094 Uiso 1 1 calc R . .
H25B H 0.4947 0.7592 0.1416 0.094 Uiso 1 1 calc R . .
C34 C -0.2475(6) 0.4103(6) 0.4269(5) 0.0722(19) Uani 1 1 d . . .
H34A H -0.2743 0.4325 0.4842 0.087 Uiso 1 1 calc R . .
H34B H -0.3132 0.3576 0.3837 0.087 Uiso 1 1 calc R . .
C6 C 0.1549(7) 0.7435(5) 0.2684(5) 0.0712(19) Uani 1 1 d . . .
H6A H 0.0942 0.7667 0.2559 0.085 Uiso 1 1 calc R . .
C10 C -0.1418(5) 0.3955(6) 0.0180(4) 0.0620(17) Uani 1 1 d . . .
H10A H -0.1607 0.4514 0.0225 0.074 Uiso 1 1 calc R . .
C13 C -0.0857(6) 0.2256(5) 0.0038(5) 0.0700(19) Uani 1 1 d . . .
H13A H -0.0681 0.1689 -0.0017 0.084 Uiso 1 1 calc R . .
C4 C 0.3499(7) 0.7712(5) 0.3377(5) 0.0714(19) Uani 1 1 d . . .
H4A H 0.4236 0.8135 0.3717 0.086 Uiso 1 1 calc R . .
C37 C 0.0470(9) 0.7902(6) 0.5631(6) 0.087(2) Uani 1 1 d . . .
H37A H -0.0114 0.7537 0.5914 0.105 Uiso 1 1 calc R . .
H37B H 0.1201 0.8230 0.6079 0.105 Uiso 1 1 calc R . .
C5 C 0.2613(8) 0.8064(5) 0.3224(5) 0.078(2) Uani 1 1 d . . .
H5A H 0.2727 0.8723 0.3482 0.094 Uiso 1 1 calc R . .
C27 C 0.5692(8) 0.9510(5) 0.2494(6) 0.077(2) Uani 1 1 d . . .
O4 O 0.7097(6) 0.6789(6) 0.4884(5) 0.131(3) Uani 1 1 d . . .
O3 O 0.6086(7) 0.6540(6) 0.3451(4) 0.130(3) Uani 1 1 d . . .
C33 C -0.1669(6) 0.3084(5) 0.4998(5) 0.0684(19) Uani 1 1 d . . .
H33A H -0.1841 0.3409 0.5583 0.082 Uiso 1 1 calc R . .
H33B H -0.2357 0.2511 0.4683 0.082 Uiso 1 1 calc R . .
C38 C 0.0065(12) 0.8620(7) 0.5408(8) 0.128(4) Uani 1 1 d . . .
H38A H -0.0725 0.8299 0.5040 0.154 Uiso 1 1 calc R . .
H38B H 0.0581 0.8910 0.5036 0.154 Uiso 1 1 calc R . .
C11 C -0.2121(6) 0.3068(7) -0.0436(5) 0.078(2) Uani 1 1 d . . .
H11A H -0.2792 0.3030 -0.0811 0.093 Uiso 1 1 calc R . .
C41 C 0.0577(10) 1.1112(7) 0.7081(9) 0.114(4) Uani 1 1 d . . .
H41A H 0.0953 1.1762 0.7131 0.136 Uiso 1 1 calc R . .
C40 C 0.0665(8) 1.0382(6) 0.6336(7) 0.101(3) Uani 1 1 d . . .
H40A H 0.1135 1.0530 0.5910 0.121 Uiso 1 1 calc R . .
C12 C -0.1850(7) 0.2236(6) -0.0506(5) 0.085(2) Uani 1 1 d . . .
H12A H -0.2343 0.1646 -0.0927 0.102 Uiso 1 1 calc R . .
C32 C 0.6100(9) 0.9809(6) 0.3417(7) 0.097(3) Uani 1 1 d . . .
H32A H 0.6715 0.9628 0.3630 0.116 Uiso 1 1 calc R . .
O5 O 0.6774(10) 0.8034(6) 0.4484(9) 0.216(5) Uani 1 1 d . . .
C26 C 0.6254(9) 0.8937(6) 0.1824(7) 0.104(3) Uani 1 1 d . . .
H26B H 0.7103 0.9180 0.2047 0.125 Uiso 1 1 calc R . .
H26A H 0.6124 0.9048 0.1239 0.125 Uiso 1 1 calc R . .
C29 C 0.4327(11) 1.0354(8) 0.2816(11) 0.128(4) Uani 1 1 d . . .
H29A H 0.3713 1.0540 0.2608 0.153 Uiso 1 1 calc R . .
C28 C 0.4794(9) 0.9784(6) 0.2193(7) 0.099(3) Uani 1 1 d . . .
H28A H 0.4495 0.9587 0.1566 0.119 Uiso 1 1 calc R . .
C39 C 0.0033(10) 0.9435(6) 0.6251(7) 0.104(3) Uani 1 1 d . . .
C42 C -0.0030(14) 1.0904(10) 0.7723(8) 0.137(5) Uani 1 1 d . . .
H42A H -0.0060 1.1407 0.8221 0.164 Uiso 1 1 calc R . .
C43 C -0.0586(18) 0.9997(11) 0.7662(11) 0.209(9) Uani 1 1 d . . .
H43A H -0.0985 0.9848 0.8123 0.250 Uiso 1 1 calc R . .
C44 C -0.0568(15) 0.9263(9) 0.6893(10) 0.189(8) Uani 1 1 d . . .
H44A H -0.1003 0.8620 0.6831 0.227 Uiso 1 1 calc R . .
C30 C 0.4764(14) 1.0647(7) 0.3739(11) 0.137(5) Uani 1 1 d . . .
H30A H 0.4459 1.1040 0.4159 0.164 Uiso 1 1 calc R . .
C31 C 0.5644(12) 1.0357(8) 0.4031(8) 0.121(4) Uani 1 1 d . . .
H31A H 0.5934 1.0537 0.4658 0.146 Uiso 1 1 calc R . .
C46 C 0.223(5) 0.0340(18) -0.001(3) 0.39(4) Uani 1 1 d . . .
N13 N 0.281(4) 0.033(2) 0.034(2) 0.43(3) Uani 1 1 d . . .
C45 C 0.133(3) 0.001(3) -0.087(3) 0.50(4) Uani 1 1 d . . .
N14 N 0.773(2) 1.2500(16) 0.2353(11) 0.311(13) Uani 1 1 d . . .
C48 C 0.718(3) 1.1966(14) 0.1838(13) 0.238(12) Uani 1 1 d . . .
C47 C 0.614(2) 1.1445(16) 0.0972(17) 0.274(11) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0356(4) 0.0402(4) 0.0346(4) 0.0105(3) 0.0088(3) 0.0163(3)
Ni1 0.0359(5) 0.0424(5) 0.0338(5) 0.0093(4) 0.0074(4) 0.0148(4)
Ni2 0.0441(5) 0.0500(6) 0.0373(5) 0.0155(4) 0.0117(4) 0.0227(5)
Cl1 0.0720(11) 0.0703(11) 0.0696(11) 0.0050(9) -0.0013(9) 0.0291(9)
N11 0.060(3) 0.066(3) 0.043(3) 0.017(2) 0.012(2) 0.037(3)
C1 0.038(3) 0.034(3) 0.034(3) 0.006(2) 0.002(2) 0.016(2)
C2 0.036(3) 0.035(3) 0.044(3) 0.012(2) 0.006(2) 0.013(2)
N2 0.049(3) 0.051(3) 0.044(3) 0.018(2) 0.016(2) 0.023(2)
N3 0.045(3) 0.040(2) 0.045(2) 0.012(2) 0.012(2) 0.016(2)
N1 0.042(2) 0.048(3) 0.036(2) 0.0099(19) 0.009(2) 0.018(2)
N6 0.043(2) 0.049(3) 0.041(2) 0.014(2) 0.009(2) 0.020(2)
N5 0.044(2) 0.041(2) 0.045(3) 0.009(2) 0.003(2) 0.013(2)
N7 0.068(3) 0.057(3) 0.051(3) 0.021(2) 0.024(2) 0.034(3)
N4 0.040(2) 0.050(3) 0.042(2) 0.014(2) 0.0072(19) 0.020(2)
N8 0.047(3) 0.062(3) 0.041(3) 0.006(2) 0.003(2) 0.021(2)
N10 0.051(3) 0.057(3) 0.053(3) 0.012(2) 0.014(2) 0.019(2)
C9 0.040(3) 0.063(4) 0.040(3) 0.015(3) 0.006(2) 0.018(3)
O1 0.061(3) 0.076(3) 0.109(4) 0.026(3) 0.005(3) 0.044(3)
C7 0.057(3) 0.047(3) 0.053(3) 0.017(3) 0.018(3) 0.025(3)
C14 0.043(3) 0.055(3) 0.041(3) 0.011(3) 0.005(2) 0.010(3)
C3 0.055(4) 0.049(3) 0.053(3) 0.010(3) 0.008(3) 0.012(3)
C8 0.051(3) 0.057(4) 0.061(4) 0.021(3) 0.015(3) 0.028(3)
C20 0.053(3) 0.065(4) 0.048(3) 0.016(3) 0.002(3) 0.024(3)
C16 0.054(3) 0.050(3) 0.055(3) 0.017(3) 0.004(3) 0.023(3)
N9 0.079(4) 0.046(3) 0.071(4) -0.001(3) 0.025(3) 0.005(3)
C24 0.052(4) 0.069(5) 0.065(4) -0.007(3) 0.002(3) 0.008(3)
N12 0.098(5) 0.056(3) 0.072(4) 0.026(3) 0.031(3) 0.040(3)
O2 0.114(5) 0.039(3) 0.125(5) -0.004(3) -0.034(4) 0.027(3)
C23 0.071(4) 0.109(6) 0.042(3) 0.018(4) 0.002(3) 0.056(4)
C19 0.066(4) 0.087(5) 0.064(4) 0.028(4) -0.004(3) 0.036(4)
C35 0.066(4) 0.094(5) 0.061(4) 0.018(4) 0.000(3) 0.045(4)
O6 0.091(4) 0.159(6) 0.072(4) 0.018(4) 0.016(3) 0.063(4)
C36 0.097(5) 0.074(5) 0.059(4) 0.033(4) 0.025(4) 0.052(4)
C17 0.087(5) 0.054(4) 0.089(5) 0.025(4) 0.004(4) 0.038(4)
C15 0.065(4) 0.048(4) 0.066(4) 0.013(3) 0.001(3) 0.020(3)
C22 0.095(5) 0.081(5) 0.059(4) 0.035(4) 0.021(4) 0.055(4)
C21 0.091(5) 0.047(4) 0.095(6) 0.030(4) 0.046(5) 0.025(4)
C18 0.082(5) 0.080(5) 0.093(6) 0.041(5) -0.002(4) 0.044(4)
C25 0.083(5) 0.049(4) 0.086(5) 0.002(4) 0.026(4) 0.014(4)
C34 0.049(4) 0.082(5) 0.075(5) 0.011(4) 0.001(3) 0.023(4)
C6 0.093(5) 0.055(4) 0.084(5) 0.025(4) 0.027(4) 0.045(4)
C10 0.047(3) 0.090(5) 0.048(3) 0.019(3) 0.002(3) 0.026(3)
C13 0.066(4) 0.055(4) 0.063(4) 0.003(3) -0.007(3) 0.004(3)
C4 0.082(5) 0.046(4) 0.068(4) 0.008(3) 0.012(4) 0.006(4)
C37 0.129(7) 0.069(5) 0.083(5) 0.025(4) 0.036(5) 0.055(5)
C5 0.106(6) 0.038(4) 0.081(5) 0.010(3) 0.017(5) 0.018(4)
C27 0.094(6) 0.043(4) 0.085(5) 0.007(4) 0.021(5) 0.021(4)
O4 0.121(5) 0.165(7) 0.133(6) 0.044(5) 0.009(5) 0.094(5)
O3 0.137(6) 0.178(7) 0.069(4) 0.008(4) 0.026(4) 0.069(5)
C33 0.075(5) 0.051(4) 0.072(4) 0.015(3) 0.029(4) 0.013(3)
C38 0.188(12) 0.073(6) 0.126(9) 0.019(6) 0.028(8) 0.058(7)
C11 0.049(4) 0.113(7) 0.056(4) 0.016(4) -0.008(3) 0.020(4)
C41 0.116(8) 0.060(5) 0.131(9) -0.005(6) -0.038(7) 0.030(5)
C40 0.090(6) 0.067(5) 0.129(8) 0.015(5) -0.004(6) 0.025(5)
C12 0.063(5) 0.085(6) 0.065(5) 0.001(4) -0.018(4) -0.003(4)
C32 0.102(7) 0.071(5) 0.101(7) 0.015(5) 0.005(5) 0.022(5)
O5 0.231(11) 0.090(6) 0.285(13) 0.073(7) -0.034(10) 0.005(6)
C26 0.123(8) 0.057(5) 0.128(8) 0.018(5) 0.045(6) 0.031(5)
C29 0.129(9) 0.072(7) 0.201(14) 0.045(8) 0.043(10) 0.054(7)
C28 0.116(7) 0.064(5) 0.108(7) 0.018(5) 0.002(6) 0.032(5)
C39 0.134(8) 0.055(5) 0.117(8) 0.013(5) 0.033(7) 0.034(5)
C42 0.206(15) 0.117(10) 0.104(8) 0.006(7) 0.015(9) 0.107(11)
C43 0.34(3) 0.123(12) 0.201(16) 0.043(11) 0.160(17) 0.118(15)
C44 0.281(19) 0.083(8) 0.198(14) 0.028(9) 0.158(15) 0.040(10)
C30 0.182(14) 0.051(5) 0.161(12) 0.000(7) 0.081(11) 0.034(7)
C31 0.151(11) 0.076(7) 0.094(7) -0.008(6) 0.016(7) 0.012(7)
C46 0.71(8) 0.111(16) 0.51(6) 0.16(3) 0.53(7) 0.19(3)
N13 0.77(7) 0.126(19) 0.32(3) 0.065(18) -0.02(3) 0.09(3)
C45 0.28(3) 0.59(7) 0.63(8) 0.39(6) -0.13(4) 0.02(4)
N14 0.39(3) 0.27(2) 0.143(13) -0.076(13) -0.031(15) 0.08(2)
C48 0.38(3) 0.129(14) 0.118(13) -0.003(10) 0.027(18) 0.012(17)
C47 0.36(3) 0.18(2) 0.24(2) 0.064(18) 0.02(2) 0.05(2)
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
Fe1 N4 1.877(4) . ?
Fe1 N5 1.897(4) . ?
Fe1 C2 1.953(5) . ?
Fe1 C1 1.961(5) . ?
Fe1 N3 1.999(4) . ?
Fe1 N6 2.001(4) . ?
Ni1 N8 2.064(4) . ?
Ni1 N8 2.064(4) 2_665 ?
Ni1 N7 2.074(5) . ?
Ni1 N7 2.074(5) 2_665 ?
Ni1 N1 2.122(4) . ?
Ni1 N1 2.122(4) 2_665 ?
Ni2 N10 2.066(5) 2_566 ?
Ni2 N10 2.066(5) . ?
Ni2 N11 2.074(5) . ?
Ni2 N11 2.074(5) 2_566 ?
Ni2 N2 2.109(4) . ?
Ni2 N2 2.109(4) 2_566 ?
Cl1 O5 1.368(8) . ?
Cl1 O3 1.388(6) . ?
Cl1 O6 1.409(6) . ?
Cl1 O4 1.410(6) . ?
N11 C35 1.483(8) . ?
N11 C36 1.486(8) . ?
N11 H2C 0.9100 . ?
C1 N1 1.157(6) . ?
C2 N2 1.157(6) . ?
N3 C3 1.345(7) . ?
N3 C7 1.348(7) . ?
N6 C20 1.332(7) . ?
N6 C16 1.354(7) . ?
N5 C15 1.352(8) . ?
N5 C14 1.397(7) . ?
N7 C22 1.472(8) . ?
N7 C21 1.519(9) . ?
N7 H4C 0.9100 . ?
N4 C8 1.357(7) . ?
N4 C9 1.411(7) . ?
N8 C24 1.477(8) . ?
N8 C23 1.488(8) . ?
N8 H5C 0.9100 . ?
N10 C34 1.485(8) . ?
N10 C33 1.496(8) . ?
N10 H1A 0.9100 . ?
C9 C10 1.402(8) . ?
C9 C14 1.409(8) . ?
O1 C8 1.218(7) . ?
C7 C6 1.397(8) . ?
C7 C8 1.494(8) . ?
C14 C13 1.397(8) . ?
C3 C4 1.392(9) . ?
C3 H3A 0.9300 . ?
C20 C19 1.383(8) . ?
C20 H20A 0.9300 . ?
C16 C17 1.389(8) . ?
C16 C15 1.491(8) . ?
N9 C21 1.421(9) 2_665 ?
N9 C24 1.436(9) . ?
N9 C25 1.470(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N12 C33 1.429(9) 2_566 ?
N12 C36 1.457(9) . ?
N12 C37 1.467(9) . ?
O2 C15 1.229(8) . ?
C23 C22 1.528(10) . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C19 C18 1.359(10) . ?
C19 H19A 0.9300 . ?
C35 C34 1.517(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C17 C18 1.366(10) . ?
C17 H17A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 N9 1.421(9) 2_665 ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C18 H18A 0.9300 . ?
C25 C26 1.515(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.373(10) . ?
C6 H6A 0.9300 . ?
C10 C11 1.377(10) . ?
C10 H10A 0.9300 . ?
C13 C12 1.388(10) . ?
C13 H13A 0.9300 . ?
C4 C5 1.360(10) . ?
C4 H4A 0.9300 . ?
C37 C38 1.429(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C5 H5A 0.9300 . ?
C27 C28 1.361(12) . ?
C27 C32 1.363(11) . ?
C27 C26 1.498(11) . ?
C33 N12 1.429(9) 2_566 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C38 C39 1.535(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C11 C12 1.375(11) . ?
C11 H11A 0.9300 . ?
C41 C42 1.328(15) . ?
C41 C40 1.392(13) . ?
C41 H41A 0.9300 . ?
C40 C39 1.372(12) . ?
C40 H40A 0.9300 . ?
C12 H12A 0.9300 . ?
C32 C31 1.344(14) . ?
C32 H32A 0.9300 . ?
C26 H26B 0.9700 . ?
C26 H26A 0.9700 . ?
C29 C30 1.369(17) . ?
C29 C28 1.379(14) . ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
C39 C44 1.309(14) . ?
C42 C43 1.308(18) . ?
C42 H42A 0.9300 . ?
C43 C44 1.387(16) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C30 C31 1.353(17) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C46 N13 0.86(10) . ?
C46 C45 1.50(7) . ?
N14 C48 0.98(2) . ?
C48 C47 1.59(3) . ?
_cod_database_code 4301008