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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100159.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_4100159
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051259q
_journal_year                    2005
_chemical_formula_sum            'C121 H139 In6 N21 O60'
_chemical_formula_weight         3536.45
_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                114.216(2)
_cell_angle_beta                 95.441(2)
_cell_angle_gamma                91.595(2)
_cell_formula_units_Z            1
_cell_length_a                   14.4111(13)
_cell_length_b                   16.0466(14)
_cell_length_c                   16.7388(15)
_cell_measurement_temperature    100(2)
_cell_volume                     3504.8(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.676
_cod_database_code               4100159
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
In1 In 0.75948(5) 0.49797(4) 0.79533(4) 0.0359(2) Uani 1 1 d . . .
In2 In 0.69012(5) 0.19250(4) 0.25486(4) 0.0320(2) Uani 1 1 d . . .
In3 In 0.76255(6) 0.75043(5) 0.43366(6) 0.0483(2) Uani 1 1 d . . .
O1A O 0.8812(5) 0.4410(5) 0.8332(4) 0.054(2) Uani 1 1 d . . .
O2A O 0.9857(7) 0.3367(7) 0.8025(5) 0.085(3) Uani 1 1 d . . .
O3A O 0.6987(5) 0.2971(5) 0.4067(4) 0.0429(17) Uani 1 1 d . . .
O4A O 0.7835(5) 0.1782(5) 0.3631(4) 0.0478(18) Uani 1 1 d . . .
N1A N 0.8039(5) 0.3762(5) 0.6672(5) 0.0354(18) Uani 1 1 d . . .
C1A C 0.8796(7) 0.3365(7) 0.6852(6) 0.038(2) Uani 1 1 d . . .
C2A C 0.9165(8) 0.2654(7) 0.6204(6) 0.049(3) Uani 1 1 d . . .
H2A H 0.9695 0.2382 0.6348 0.059 Uiso 1 1 calc R . .
C3A C 0.8757(7) 0.2338(8) 0.5341(7) 0.048(3) Uani 1 1 d . . .
H3A H 0.8983 0.1833 0.4884 0.058 Uiso 1 1 calc R . .
C4A C 0.8009(7) 0.2781(6) 0.5167(6) 0.036(2) Uani 1 1 d . . .
C5A C 0.7664(7) 0.3476(6) 0.5849(6) 0.037(2) Uani 1 1 d . . .
H5A H 0.7135 0.3760 0.5722 0.044 Uiso 1 1 calc R . .
C6A C 0.9188(8) 0.3734(8) 0.7812(7) 0.053(3) Uani 1 1 d . . .
C7A C 0.7571(7) 0.2509(7) 0.4234(6) 0.037(2) Uani 1 1 d . . .
O1B O 0.8036(6) 0.5729(5) 0.9378(5) 0.070(3) Uani 1 1 d . . .
O2B O 0.7804(9) 0.6827(8) 1.0681(6) 0.137(6) Uani 1 1 d . . .
O3B O 0.4370(6) 0.6849(5) 0.7231(6) 0.060(2) Uani 1 1 d . . .
O4B O 0.4056(5) 0.7971(5) 0.8468(6) 0.058(2) Uani 1 1 d . . .
N1B N 0.6592(6) 0.6142(5) 0.8560(5) 0.042(2) Uani 1 1 d . . .
C1B C 0.6793(8) 0.6662(7) 0.9439(7) 0.052(3) Uani 1 1 d . . .
C2B C 0.6277(9) 0.7378(8) 0.9888(7) 0.065(4) Uani 1 1 d . . .
H2B H 0.6433 0.7724 1.0504 0.079 Uiso 1 1 calc R . .
C3B C 0.5535(9) 0.7595(7) 0.9449(8) 0.059(3) Uani 1 1 d . . .
H3B H 0.5177 0.8092 0.9754 0.071 Uiso 1 1 calc R . .
C4B C 0.5326(7) 0.7083(7) 0.8570(7) 0.043(3) Uani 1 1 d . . .
C5B C 0.5853(7) 0.6367(7) 0.8125(6) 0.044(3) Uani 1 1 d . . .
H5B H 0.5702 0.6024 0.7507 0.053 Uiso 1 1 calc R . .
C6B C 0.7593(11) 0.6359(9) 0.9872(7) 0.083(5) Uani 1 1 d . . .
C7B C 0.4527(7) 0.7315(8) 0.8036(9) 0.052(3) Uani 1 1 d . . .
O1C O 0.8100(5) 0.1464(4) 0.1803(5) 0.0412(16) Uani 1 1 d . . .
O2C O 0.9329(6) 0.1788(5) 0.1243(7) 0.082(3) Uani 1 1 d . . .
O3C O 0.7229(5) 0.5938(5) 0.3887(5) 0.053(2) Uani 1 1 d . . .
O4C O 0.8506(6) 0.6422(4) 0.3541(6) 0.059(2) Uani 1 1 d . . .
N1C N 0.7773(6) 0.3226(5) 0.2598(5) 0.0367(19) Uani 1 1 d . . .
C1C C 0.8508(8) 0.3020(7) 0.2125(7) 0.044(3) Uani 1 1 d . . .
C2C C 0.9083(9) 0.3680(7) 0.2071(8) 0.055(3) Uani 1 1 d . . .
H2C H 0.9592 0.3519 0.1728 0.066 Uiso 1 1 calc R . .
C3C C 0.8914(9) 0.4570(8) 0.2516(8) 0.058(3) Uani 1 1 d . . .
H3C H 0.9307 0.5040 0.2487 0.070 Uiso 1 1 calc R . .
C4C C 0.8173(7) 0.4797(6) 0.3011(7) 0.046(3) Uani 1 1 d . . .
C5C C 0.7622(7) 0.4093(7) 0.3030(7) 0.041(2) Uani 1 1 d . . .
H5C H 0.7110 0.4240 0.3370 0.050 Uiso 1 1 calc R . .
C6C C 0.8672(8) 0.1998(7) 0.1683(7) 0.046(3) Uani 1 1 d . . .
C7C C 0.7952(9) 0.5766(6) 0.3508(7) 0.051(3) Uani 1 1 d . . .
O1D O 0.6738(5) 0.0431(4) 0.1800(4) 0.0371(15) Uani 1 1 d . . .
O2D O 0.5740(5) -0.0801(4) 0.1265(5) 0.0503(19) Uani 1 1 d . . .
O3D O 0.3955(6) 0.2823(6) 0.4892(5) 0.064(2) Uani 1 1 d . . .
O4D O 0.3200(6) 0.1537(6) 0.4771(6) 0.067(2) Uani 1 1 d . . .
N1D N 0.5624(5) 0.1355(5) 0.3013(5) 0.0336(18) Uani 1 1 d . . .
C1D C 0.5387(7) 0.0458(6) 0.2529(6) 0.039(2) Uani 1 1 d . . .
C2D C 0.4665(8) -0.0005(7) 0.2684(8) 0.057(3) Uani 1 1 d . . .
H2D H 0.4529 -0.0644 0.2344 0.069 Uiso 1 1 calc R . .
C3D C 0.4141(9) 0.0483(8) 0.3348(9) 0.064(4) Uani 1 1 d . . .
H3D H 0.3623 0.0187 0.3464 0.077 Uiso 1 1 calc R . .
C4D C 0.4375(8) 0.1403(7) 0.3841(7) 0.047(3) Uani 1 1 d . . .
C5D C 0.5115(7) 0.1802(6) 0.3636(6) 0.036(2) Uani 1 1 d . . .
H5D H 0.5266 0.2440 0.3967 0.043 Uiso 1 1 calc R . .
C6D C 0.6007(7) -0.0032(6) 0.1796(6) 0.037(2) Uani 1 1 d . . .
C7D C 0.3812(9) 0.1983(10) 0.4555(8) 0.059(3) Uani 1 1 d . . .
O1E O 0.8854(5) 0.8480(5) 0.4997(5) 0.0508(19) Uani 1 1 d . . .
O2E O 0.9916(5) 0.9162(5) 0.6181(6) 0.061(2) Uani 1 1 d . . .
O3E O 0.7146(7) 0.5538(5) 0.6588(7) 0.077(3) Uani 1 1 d . . .
O4E O 0.8339(7) 0.5934(6) 0.7633(7) 0.077(3) Uani 1 1 d . . .
N1E N 0.8216(6) 0.7300(5) 0.5592(7) 0.053(3) Uani 1 1 d . . .
C1E C 0.8919(8) 0.7932(7) 0.6108(8) 0.052(3) Uani 1 1 d . . .
C2E C 0.9281(11) 0.7977(8) 0.6899(10) 0.075(4) Uani 1 1 d . . .
H2E H 0.9766 0.8434 0.7237 0.090 Uiso 1 1 calc R . .
C3E C 0.8966(10) 0.7375(9) 0.7231(10) 0.075(4) Uani 1 1 d . . .
H3E H 0.9207 0.7414 0.7794 0.090 Uiso 1 1 calc R . .
C4E C 0.8249(9) 0.6686(7) 0.6669(9) 0.060(3) Uani 1 1 d . . .
C5E C 0.7894(9) 0.6711(8) 0.5886(9) 0.057(3) Uani 1 1 d . . .
H5E H 0.7391 0.6282 0.5539 0.068 Uiso 1 1 calc R . .
C6E C 0.9256(8) 0.8578(6) 0.5739(9) 0.050(3) Uani 1 1 d . . .
C7E C 0.7871(10) 0.6002(8) 0.6975(11) 0.066(4) Uani 1 1 d U . .
O1F O 0.7919(6) 0.8256(5) 0.3522(6) 0.062(2) Uani 1 1 d . . .
O2F O 0.7401(6) 0.8785(6) 0.2551(6) 0.072(3) Uani 1 1 d . . .
O3F O 0.3878(5) 0.5703(5) 0.2903(5) 0.0483(18) Uani 1 1 d . . .
O4F O 0.3299(6) 0.5976(5) 0.1781(5) 0.059(2) Uani 1 1 d . . .
N1F N 0.6336(7) 0.7249(5) 0.3262(6) 0.048(2) Uani 1 1 d . . .
C1F C 0.6390(8) 0.7744(6) 0.2780(8) 0.049(3) Uani 1 1 d . . .
C2F C 0.5684(10) 0.7738(8) 0.2177(8) 0.062(3) Uani 1 1 d . . .
H2F H 0.5747 0.8095 0.1849 0.074 Uiso 1 1 calc R . .
C3F C 0.4873(8) 0.7199(7) 0.2056(8) 0.053(3) Uani 1 1 d . . .
H3F H 0.4365 0.7190 0.1647 0.063 Uiso 1 1 calc R . .
C4F C 0.4803(8) 0.6679(7) 0.2525(7) 0.045(3) Uani 1 1 d . . .
C5F C 0.5562(8) 0.6731(6) 0.3135(7) 0.046(3) Uani 1 1 d . . .
H5F H 0.5518 0.6380 0.3471 0.056 Uiso 1 1 calc R . .
C6F C 0.7306(10) 0.8319(8) 0.2965(8) 0.057(3) Uani 1 1 d . . .
C7F C 0.3956(9) 0.6080(7) 0.2401(8) 0.052(3) Uani 1 1 d . . .
N1T N 0.8668(7) 0.9970(6) 0.2326(7) 0.060(3) Uani 1 1 d U . .
H1T1 H 0.8319 1.0362 0.2179 0.091 Uiso 1 1 calc R . .
H1T2 H 0.9085 1.0297 0.2807 0.091 Uiso 1 1 calc R . .
H1T3 H 0.8287 0.9589 0.2451 0.091 Uiso 1 1 calc R . .
N2T N 0.9263(11) 0.8145(9) 0.2078(9) 0.110(5) Uani 1 1 d U . .
H2T1 H 0.8863 0.7722 0.1634 0.165 Uiso 1 1 calc R . .
H2T2 H 0.8934 0.8501 0.2518 0.165 Uiso 1 1 calc R . .
H2T3 H 0.9685 0.7853 0.2292 0.165 Uiso 1 1 calc R . .
C1T C 0.9174(11) 0.9428(7) 0.1585(7) 0.079(5) Uani 1 1 d DU . .
H1T H 0.9599 0.9856 0.1464 0.095 Uiso 1 1 calc R . .
C2T C 0.9755(9) 0.8720(9) 0.1741(8) 0.076(4) Uani 1 1 d DU . .
H2T H 1.0262 0.9083 0.2222 0.091 Uiso 1 1 calc R . .
C3T C 1.0250(12) 0.8216(15) 0.0938(12) 0.151(10) Uani 1 1 d DU . .
H3T1 H 1.0648 0.7769 0.1041 0.181 Uiso 1 1 calc R . .
H3T2 H 1.0656 0.8656 0.0828 0.181 Uiso 1 1 calc R . .
C4T C 0.9522(19) 0.7714(14) 0.0132(14) 0.26(2) Uani 1 1 d DU . .
H4T1 H 0.9126 0.7263 0.0237 0.312 Uiso 1 1 calc R . .
H4T2 H 0.9843 0.7378 -0.0394 0.312 Uiso 1 1 calc R . .
C5T C 0.8900(17) 0.8421(17) -0.0035(9) 0.254(18) Uani 1 1 d DU . .
H5T1 H 0.9289 0.8839 -0.0189 0.305 Uiso 1 1 calc R . .
H5T2 H 0.8412 0.8095 -0.0536 0.305 Uiso 1 1 calc R . .
C6T C 0.8438(11) 0.8979(13) 0.0800(11) 0.137(8) Uani 1 1 d DU . .
H6T1 H 0.8079 0.9455 0.0706 0.165 Uiso 1 1 calc R . .
H6T2 H 0.7997 0.8569 0.0917 0.165 Uiso 1 1 calc R . .
O1D1 O 0.8349(16) 0.9944(17) -0.158(2) 0.38(2) Uani 0.88 1 d PGU . .
N1D1 N 0.7050(11) 0.9696(11) -0.1030(10) 0.203(12) Uani 0.88 1 d PGU . .
C1D1 C 0.7773(14) 1.0204(12) -0.1045(16) 0.32(2) Uani 0.88 1 d PGU . .
H1D1 H 0.7859 1.0818 -0.0610 0.385 Uiso 0.88 1 d PG . .
C2D1 C 0.6872(14) 0.8759(11) -0.1676(14) 0.167(11) Uani 0.88 1 d PGU . .
H2D1 H 0.7110 0.8697 -0.2226 0.250 Uiso 0.88 1 d PG . .
H2D2 H 0.6198 0.8593 -0.1788 0.250 Uiso 0.88 1 d PG . .
H2D3 H 0.7188 0.8352 -0.1452 0.250 Uiso 0.88 1 d PG . .
C3D1 C 0.6386(16) 1.0070(18) -0.0391(14) 0.196(14) Uani 0.88 1 d PGU . .
H3D1 H 0.6447 0.9796 0.0036 0.294 Uiso 0.88 1 d PG . .
H3D2 H 0.5749 0.9930 -0.0698 0.294 Uiso 0.88 1 d PG . .
H3D3 H 0.6514 1.0735 -0.0082 0.294 Uiso 0.88 1 d PG . .
O1D2 O 0.7929(12) 0.1200(13) 0.6889(11) 0.307(15) Uani 1 1 d GDU . .
N1D2 N 0.7030(8) 0.0891(6) 0.5606(9) 0.105(5) Uani 1 1 d GU . .
C1D2 C 0.7749(8) 0.0773(9) 0.6083(11) 0.174(10) Uani 1 1 d GU . .
H1D2 H 0.8160 0.0325 0.5785 0.209 Uiso 1 1 d G . .
C2D2 C 0.6371(10) 0.1554(10) 0.6016(11) 0.150(9) Uani 1 1 d GU . .
H2D4 H 0.6599 0.1909 0.6640 0.225 Uiso 1 1 d G . .
H2D5 H 0.5763 0.1235 0.5966 0.225 Uiso 1 1 d G . .
H2D6 H 0.6302 0.1968 0.5720 0.225 Uiso 1 1 d G . .
C3D2 C 0.6852(15) 0.0333(10) 0.4660(9) 0.181(11) Uani 1 1 d GU . .
H3D4 H 0.7100 -0.0267 0.4522 0.271 Uiso 1 1 d G . .
H3D5 H 0.7159 0.0639 0.4344 0.271 Uiso 1 1 d G . .
H3D6 H 0.6177 0.0251 0.4477 0.271 Uiso 1 1 d G . .
O1W O 0.0231(7) 0.0799(5) 0.6086(6) 0.075(3) Uani 1 1 d DU . .
H1W H 0.0520 0.0902 0.5658 0.113 Uiso 1 1 d RD . .
H2W H 0.0298 0.0237 0.6156 0.113 Uiso 1 1 d RD . .
H3W H 0.0022 0.1241 0.6521 0.113 Uiso 1 1 d RD . .
O1ET O 0.958(3) 0.4444(19) 0.019(3) 0.162(15) Uani 0.50 1 d PGU . .
C1ET C 0.9665(13) 0.5310(14) 0.0154(12) 0.045(5) Uani 0.50 1 d PGU . .
C2ET C 1.0523(17) 0.543(2) -0.025(2) 0.052(7) Uani 0.50 1 d PGU . .
H1 H 0.9693 0.5798 0.0758 0.078 Uiso 0.50 1 d PG . .
H2 H 0.9103 0.5378 -0.0197 0.078 Uiso 0.50 1 d PG . .
H3 H 1.0544 0.6025 -0.0277 0.078 Uiso 0.50 1 d PG . .
H4 H 1.0501 0.4941 -0.0846 0.078 Uiso 0.50 1 d PG . .
H5 H 1.1083 0.5390 0.0113 0.078 Uiso 0.50 1 d PG . .
H6 H 0.9813 0.4446 0.0690 0.078 Uiso 0.50 1 d PG . .
O2ET O 0.491(2) 0.458(3) 0.5552(17) 0.212(15) Uani 0.50 1 d PGU . .
H2ET H 0.4755 0.4039 0.5514 0.318 Uiso 0.50 1 d PG . .
C3ET C 0.4705(14) 0.4578(19) 0.4709(15) 0.076(7) Uani 0.50 1 d PGU . .
C4ET C 0.5557(17) 0.4842(16) 0.4384(16) 0.071(7) Uani 0.50 1 d PGU . .
H12 H 0.4224 0.5014 0.4736 0.106 Uiso 0.50 1 d PG . .
H22 H 0.4444 0.3960 0.4283 0.106 Uiso 0.50 1 d PG . .
H32 H 0.5389 0.4817 0.3794 0.106 Uiso 0.50 1 d PG . .
H42 H 0.6038 0.4414 0.4360 0.106 Uiso 0.50 1 d PG . .
H52 H 0.5799 0.5465 0.4788 0.106 Uiso 0.50 1 d PG . .
O1D3 O 0.920(4) 0.446(4) 0.508(4) 0.184(13) Uiso 0.32 1 d PG . .
N1D3 N 1.042(3) 0.537(4) 0.506(4) 0.184(13) Uiso 0.32 1 d PG . .
C1D3 C 1.005(3) 0.466(4) 0.515(4) 0.184(13) Uiso 0.32 1 d PG . .
C2D3 C 0.984(4) 0.598(4) 0.484(5) 0.184(13) Uiso 0.32 1 d PG . .
C3D3 C 1.143(3) 0.553(5) 0.513(5) 0.184(13) Uiso 0.32 1 d PG . .
H13D H 1.0524 0.4292 0.5270 0.277 Uiso 0.32 1 d PG . .
H23D H 0.9210 0.5972 0.5014 0.277 Uiso 0.32 1 d PG . .
H33D H 0.9938 0.5908 0.4315 0.277 Uiso 0.32 1 d PG . .
H43D H 1.0163 0.6568 0.5096 0.277 Uiso 0.32 1 d PG . .
H53D H 1.1707 0.5024 0.5305 0.277 Uiso 0.32 1 d PG . .
H63D H 1.1563 0.5454 0.4587 0.277 Uiso 0.32 1 d PG . .
H73D H 1.1588 0.6141 0.5532 0.277 Uiso 0.32 1 d PG . .
O3ET O 0.730(2) 0.547(2) 1.137(2) 0.197(14) Uiso 0.55 1 d PG . .
H3ET H 0.7640 0.5768 1.1017 0.295 Uiso 0.55 1 d PG . .
C5ET C 0.658(3) 0.485(3) 1.076(2) 0.20(2) Uiso 0.55 1 d PG . .
C6ET C 0.590(3) 0.450(4) 1.120(4) 0.30(4) Uiso 0.55 1 d PG . .
H13 H 0.6868 0.4328 1.0325 0.444 Uiso 0.55 1 d PG . .
H23 H 0.6237 0.5163 1.0429 0.444 Uiso 0.55 1 d PG . .
H33 H 0.5413 0.4093 1.0759 0.444 Uiso 0.55 1 d PG . .
H43 H 0.5624 0.5024 1.1633 0.444 Uiso 0.55 1 d PG . .
H53 H 0.6238 0.4171 1.1503 0.444 Uiso 0.55 1 d PG . .
O4ET O 0.702(2) 0.185(2) 0.8520(18) 0.150(12) Uiso 0.46 1 d PGD . .
H4ET H 0.7270 0.1781 0.7893 0.225 Uiso 0.46 1 d PGD . .
C7ET C 0.749(3) 0.267(3) 0.918(2) 0.19(3) Uiso 0.46 1 d PGD . .
C8ET C 0.694(3) 0.309(3) 0.996(2) 0.22(3) Uiso 0.46 1 d PG . .
H14 H 0.7597 0.3112 0.8925 0.335 Uiso 0.46 1 d PG . .
H24 H 0.8106 0.2523 0.9387 0.335 Uiso 0.46 1 d PGD . .
H34 H 0.7296 0.3639 1.0403 0.335 Uiso 0.46 1 d PG . .
H44 H 0.6826 0.2649 1.0208 0.335 Uiso 0.46 1 d PG . .
H54 H 0.6341 0.3261 0.9758 0.335 Uiso 0.46 1 d PG . .
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
In1 O4E 2.115(9) . ?
In1 O1A 2.162(6) . ?
In1 O4F 2.183(9) 2_666 ?
In1 O1B 2.203(7) . ?
In1 N1B 2.339(8) . ?
In1 N1A 2.392(8) . ?
In1 O3F 2.401(7) 2_666 ?
In1 C7F 2.636(12) 2_666 ?
In1 O3E 2.807(10) . ?
In2 O4B 2.150(7) 2_666 ?
In2 O1C 2.194(7) . ?
In2 O1D 2.195(6) . ?
In2 O4A 2.245(7) . ?
In2 N1D 2.365(8) . ?
In2 N1C 2.375(8) . ?
In2 O3A 2.391(6) . ?
In2 C7A 2.652(9) . ?
In2 O3B 2.664(8) 2_666 ?
In3 O4D 2.137(8) 2_666 ?
In3 O1E 2.205(7) . ?
In3 O1F 2.218(8) . ?
In3 O4C 2.224(7) . ?
In3 N1E 2.343(11) . ?
In3 O3C 2.345(7) . ?
In3 N1F 2.361(10) . ?
In3 C7C 2.636(9) . ?
In3 O3D 2.860(9) 2_666 ?
O1A C6A 1.254(12) . ?
O2A C6A 1.242(12) . ?
O3A C7A 1.223(11) . ?
O4A C7A 1.287(11) . ?
N1A C5A 1.313(11) . ?
N1A C1A 1.350(11) . ?
C1A C2A 1.375(14) . ?
C1A C6A 1.510(13) . ?
C2A C3A 1.382(13) . ?
C3A C4A 1.381(13) . ?
C4A C5A 1.374(13) . ?
C4A C7A 1.506(12) . ?
O1B C6B 1.251(13) . ?
O2B C6B 1.251(13) . ?
O3B C7B 1.238(14) . ?
O4B C7B 1.265(14) . ?
O4B In2 2.150(7) 2_666 ?
N1B C1B 1.358(12) . ?
N1B C5B 1.373(11) . ?
C1B C2B 1.372(15) . ?
C1B C6B 1.500(13) . ?
C2B C3B 1.373(15) . ?
C3B C4B 1.357(14) . ?
C4B C5B 1.380(14) . ?
C4B C7B 1.539(12) . ?
O1C C6C 1.261(13) . ?
O2C C6C 1.224(13) . ?
O3C C7C 1.250(13) . ?
O4C C7C 1.284(13) . ?
N1C C5C 1.314(12) . ?
N1C C1C 1.350(13) . ?
C1C C2C 1.365(15) . ?
C1C C6C 1.532(14) . ?
C2C C3C 1.355(15) . ?
C3C C4C 1.379(16) . ?
C4C C5C 1.376(14) . ?
C4C C7C 1.493(13) . ?
O1D C6D 1.270(12) . ?
O2D C6D 1.213(11) . ?
O3D C7D 1.232(15) . ?
O4D C7D 1.287(15) . ?
O4D In3 2.137(8) 2_666 ?
N1D C5D 1.303(12) . ?
N1D C1D 1.345(12) . ?
C1D C2D 1.367(15) . ?
C1D C6D 1.542(14) . ?
C2D C3D 1.377(16) . ?
C3D C4D 1.376(16) . ?
C4D C5D 1.370(15) . ?
C4D C7D 1.506(15) . ?
O1E C6E 1.266(14) . ?
O2E C6E 1.256(13) . ?
O3E C7E 1.224(16) . ?
O4E C7E 1.280(17) . ?
N1E C5E 1.324(14) . ?
N1E C1E 1.364(14) . ?
C1E C2E 1.349(18) . ?
C1E C6E 1.499(15) . ?
C2E C3E 1.382(18) . ?
C3E C4E 1.440(18) . ?
C4E C5E 1.378(18) . ?
C4E C7E 1.498(17) . ?
O1F C6F 1.259(15) . ?
O2F C6F 1.223(14) . ?
O3F C7F 1.232(13) . ?
O3F In1 2.401(7) 2_666 ?
O4F C7F 1.290(14) . ?
O4F In1 2.183(9) 2_666 ?
N1F C5F 1.318(13) . ?
N1F C1F 1.350(14) . ?
C1F C2F 1.360(17) . ?
C1F C6F 1.520(17) . ?
C2F C3F 1.382(17) . ?
C3F C4F 1.369(15) . ?
C4F C5F 1.399(16) . ?
C4F C7F 1.476(16) . ?
C7F In1 2.636(12) 2_666 ?
N1T C1T 1.465(14) . ?
N2T C2T 1.463(18) . ?
C1T C6T 1.512(14) . ?
C1T C2T 1.521(13) . ?
C2T C3T 1.515(14) . ?
C3T C4T 1.537(17) . ?
C4T C5T 1.561(17) . ?
C5T C6T 1.545(15) . ?
O1D1 C1D1 1.2344 . ?
N1D1 C1D1 1.3129 . ?
N1D1 C2D1 1.4448 . ?
N1D1 C3D1 1.4562 . ?
O1D2 C1D2 1.2344 . ?
N1D2 C1D2 1.3130 . ?
N1D2 C2D2 1.4449 . ?
N1D2 C3D2 1.4562 . ?
O1ET C2ET 0.25(6) 2_765 ?
O1ET C1ET 1.39(5) 2_765 ?
O1ET C1ET 1.4163 . ?
C1ET C2ET 1.28(4) 2_765 ?
C1ET C1ET 1.38(4) 2_765 ?
C1ET O1ET 1.39(4) 2_765 ?
C1ET C2ET 1.5060 . ?
C2ET O1ET 0.25(4) 2_765 ?
C2ET C1ET 1.28(4) 2_765 ?
O2ET C4ET 1.14(9) 2_666 ?
O2ET C3ET 1.4163 . ?
O2ET C3ET 1.68(6) 2_666 ?
C3ET C3ET 1.49(4) 2_666 ?
C3ET C4ET 1.5060 . ?
C3ET C4ET 1.51(5) 2_666 ?
C3ET O2ET 1.68(4) 2_666 ?
C4ET O2ET 1.14(4) 2_666 ?
C4ET C3ET 1.51(4) 2_666 ?
O1D3 N1D3 0.69(10) 2_766 ?
O1D3 C3D3 0.95(11) 2_766 ?
O1D3 C1D3 1.2343 . ?
O1D3 C2D3 1.59(11) 2_766 ?
N1D3 C1D3 0.73(9) 2_766 ?
N1D3 O1D3 0.69(10) 2_766 ?
N1D3 C1D3 1.3130 . ?
N1D3 C2D3 1.4448 . ?
N1D3 C3D3 1.4562 . ?
N1D3 N1D3 1.61(10) 2_766 ?
C1D3 N1D3 0.73(10) 2_766 ?
C1D3 C2D3 1.05(10) 2_766 ?
C1D3 C1D3 1.38(10) 2_766 ?
C2D3 C1D3 1.05(9) 2_766 ?
C2D3 O1D3 1.59(8) 2_766 ?
C3D3 O1D3 0.95(9) 2_766 ?
O3ET C5ET 1.4163 . ?
C5ET C6ET 1.5060 . ?
O4ET C7ET 1.4163 . ?
C7ET C8ET 1.5060 . ?
