#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021247.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_4021247
loop_
_publ_author_name
'Arjan W. Kleij'
'Beatriz Souto'
'César J. Pastor'
'Pilar Prados'
'Javier de Mendoza'
_publ_section_title
;
 Multinuclear Calixarene Synthons with Covalently
 Linked Aryl-Palladium(II) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6394
_journal_page_last               6403
_journal_paper_doi               10.1021/jo0494782
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C86 H102 Cl6 I2 O6'
_chemical_formula_weight         1698.18
_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                 101.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1582(6)
_cell_length_b                   26.6443(8)
_cell_length_c                   22.1283(7)
_cell_measurement_temperature    297(2)
_cell_volume                     8767.0(5)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.287
_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_database_code               4021247
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
I1 I 0.35393(9) 0.57052(2) 0.52525(3) 0.1807(5) Uani 1 1 d . . .
I2 I 0.43762(9) 0.92938(3) 1.43939(4) 0.1754(5) Uani 1 1 d . . .
O1 O 0.3871(2) 0.75414(11) 0.75640(13) 0.0580(7) Uani 1 1 d . . .
O2 O 0.6892(2) 0.80146(16) 0.90383(17) 0.0757(9) Uani 1 1 d . . .
O3 O 0.6002(3) 0.75867(17) 1.0463(3) 0.0962(13) Uani 1 1 d . . .
O4 O 0.3982(2) 0.75244(12) 1.19920(14) 0.0604(7) Uani 1 1 d . . .
O5 O 0.0932(2) 0.70511(14) 1.05195(17) 0.0706(9) Uani 1 1 d . . .
O6 O 0.1840(2) 0.74677(16) 0.9082(2) 0.0904(12) Uani 1 1 d . . .
Cl1 Cl 0.8078(4) 0.4311(3) 0.7178(5) 0.327(5) Uani 1 1 d . . .
Cl2 Cl 0.9270(3) 0.4142(3) 0.8338(4) 0.287(4) Uani 1 1 d . . .
Cl3 Cl 0.9464(6) 0.5046(3) 0.7746(3) 0.294(3) Uani 1 1 d . . .
Cl4 Cl 0.0846(4) 0.6279(4) 0.6852(5) 0.342(5) Uani 1 1 d . . .
Cl5 Cl 0.2334(8) 0.5580(3) 0.7121(6) 0.399(6) Uani 1 1 d . . .
Cl6 Cl 0.2138(5) 0.6294(5) 0.7923(5) 0.415(7) Uani 1 1 d . . .
C1 C 0.3557(6) 0.6337(3) 0.5817(3) 0.097(2) Uani 1 1 d . . .
C2 C 0.4374(5) 0.6548(3) 0.6075(3) 0.0945(19) Uani 1 1 d . . .
H2 H 0.4908 0.6404 0.6013 0.113 Uiso 1 1 calc R . .
C3 C 0.4389(4) 0.6978(2) 0.6428(3) 0.0801(14) Uani 1 1 d . . .
H3 H 0.4939 0.7129 0.6585 0.096 Uiso 1 1 calc R . .
C4 C 0.3606(3) 0.71901(19) 0.6553(2) 0.0635(11) Uani 1 1 d . . .
C5 C 0.2807(4) 0.6961(2) 0.6296(3) 0.0897(17) Uani 1 1 d . . .
H5 H 0.2271 0.7091 0.6375 0.108 Uiso 1 1 calc R . .
C6 C 0.2783(5) 0.6543(3) 0.5924(4) 0.107(2) Uani 1 1 d . . .
H6 H 0.2233 0.6402 0.5745 0.129 Uiso 1 1 calc R . .
C7 C 0.3627(4) 0.7655(2) 0.6916(2) 0.0696(12) Uani 1 1 d . . .
H7A H 0.4060 0.7887 0.6802 0.084 Uiso 1 1 calc R . .
H7B H 0.3040 0.7814 0.6829 0.084 Uiso 1 1 calc R . .
C8 C 0.4027(3) 0.79598(17) 0.79427(19) 0.0549(9) Uani 1 1 d . . .
C9 C 0.4898(3) 0.81570(18) 0.8096(2) 0.0590(10) Uani 1 1 d . . .
C10 C 0.5039(3) 0.85695(19) 0.8483(2) 0.0676(12) Uani 1 1 d . . .
H10 H 0.5617 0.8701 0.8586 0.081 Uiso 1 1 calc R . .
C11 C 0.4356(4) 0.8798(2) 0.8725(3) 0.0743(13) Uani 1 1 d . . .
C12 C 0.3497(3) 0.8575(2) 0.8571(3) 0.0724(13) Uani 1 1 d . . .
H12 H 0.3030 0.8710 0.8736 0.087 Uiso 1 1 calc R . .
C13 C 0.3324(3) 0.81666(18) 0.8185(2) 0.0620(11) Uani 1 1 d . . .
C14 C 0.4538(5) 0.9246(3) 0.9165(4) 0.098(2) Uani 1 1 d . . .
C15 C 0.5048(16) 0.9077(6) 0.9766(6) 0.252(11) Uani 1 1 d . . .
H15A H 0.5624 0.8951 0.9717 0.378 Uiso 1 1 calc R . .
H15B H 0.4721 0.8815 0.9924 0.378 Uiso 1 1 calc R . .
H15C H 0.5133 0.9354 1.0049 0.378 Uiso 1 1 calc R . .
C16 C 0.5186(12) 0.9597(6) 0.8958(10) 0.246(11) Uani 1 1 d . . .
H16A H 0.4945 0.9709 0.8547 0.369 Uiso 1 1 calc R . .
H16B H 0.5746 0.9427 0.8965 0.369 Uiso 1 1 calc R . .
H16C H 0.5283 0.9881 0.9230 0.369 Uiso 1 1 calc R . .
C17 C 0.3698(9) 0.9508(6) 0.9233(9) 0.231(9) Uani 1 1 d . . .
H17A H 0.3230 0.9431 0.8886 0.346 Uiso 1 1 calc R . .
H17B H 0.3800 0.9863 0.9253 0.346 Uiso 1 1 calc R . .
H17C H 0.3519 0.9397 0.9605 0.346 Uiso 1 1 calc R . .
C18 C 0.5681(3) 0.79033(19) 0.7889(2) 0.0631(11) Uani 1 1 d . . .
H18A H 0.6167 0.8142 0.7900 0.076 Uiso 1 1 calc R . .
H18B H 0.5496 0.7786 0.7469 0.076 Uiso 1 1 calc R . .
C19 C 0.6008(3) 0.74644(18) 0.8306(2) 0.0581(10) Uani 1 1 d . . .
C20 C 0.5676(3) 0.69860(19) 0.8156(2) 0.0652(11) Uani 1 1 d . . .
H20 H 0.5302 0.6934 0.7775 0.078 Uiso 1 1 calc R . .
C21 C 0.5887(3) 0.6580(2) 0.8558(3) 0.0729(13) Uani 1 1 d . . .
C22 C 0.6447(3) 0.6668(2) 0.9106(3) 0.0737(13) Uani 1 1 d . . .
H22 H 0.6599 0.6401 0.9377 0.088 Uiso 1 1 calc R . .
C23 C 0.6804(3) 0.7140(2) 0.9279(2) 0.0693(12) Uani 1 1 d . . .
C24 C 0.6584(3) 0.75349(19) 0.8874(2) 0.0628(11) Uani 1 1 d . . .
C25 C 0.7773(5) 0.8120(3) 0.8950(4) 0.110(2) Uani 1 1 d . . .
H25A H 0.8192 0.7903 0.9208 0.165 Uiso 1 1 calc R . .
H25B H 0.7919 0.8463 0.9057 0.165 Uiso 1 1 calc R . .
H25C H 0.7806 0.8064 0.8527 0.165 Uiso 1 1 calc R . .
C26 C 0.5501(5) 0.6057(3) 0.8370(4) 0.0994(19) Uani 1 1 d . . .
C27 C 0.4800(14) 0.6072(5) 0.7833(11) 0.302(16) Uani 1 1 d . . .
H27A H 0.4319 0.5854 0.7890 0.454 Uiso 1 1 calc R . .
H27B H 0.5033 0.5964 0.7481 0.454 Uiso 1 1 calc R . .
H27C H 0.4578 0.6409 0.7767 0.454 Uiso 1 1 calc R . .
C28 C 0.6181(14) 0.5675(5) 0.8455(12) 0.248(11) Uani 1 1 d . . .
H28A H 0.6557 0.5718 0.8156 0.371 Uiso 1 1 calc R . .
H28B H 0.5901 0.5351 0.8403 0.371 Uiso 1 1 calc R . .
H28C H 0.6540 0.5702 0.8862 0.371 Uiso 1 1 calc R . .
C29 C 0.499(2) 0.5878(9) 0.8806(13) 0.35(2) Uani 1 1 d . . .
H29A H 0.5362 0.5867 0.9208 0.532 Uiso 1 1 calc R . .
H29B H 0.4767 0.5547 0.8690 0.532 Uiso 1 1 calc R . .
H29C H 0.4489 0.6099 0.8810 0.532 Uiso 1 1 calc R . .
C30 C 0.7406(4) 0.7218(3) 0.9907(3) 0.0887(18) Uani 1 1 d . . .
H30A H 0.8009 0.7104 0.9889 0.106 Uiso 1 1 calc R . .
H30B H 0.7439 0.7574 1.0000 0.106 Uiso 1 1 calc R . .
C31 C 0.7084(3) 0.6944(2) 1.0423(2) 0.0740(13) Uani 1 1 d . . .
C32 C 0.6377(3) 0.7134(2) 1.0676(3) 0.0739(13) Uani 1 1 d . . .
C33 C 0.6127(3) 0.6900(2) 1.1171(3) 0.0687(12) Uani 1 1 d . . .
C34 C 0.6529(3) 0.6444(2) 1.1378(2) 0.0714(12) Uani 1 1 d . . .
H34 H 0.6339 0.6279 1.1701 0.086 Uiso 1 1 calc R . .
C35 C 0.7201(3) 0.6228(2) 1.1120(2) 0.0706(13) Uani 1 1 d . . .
C36 C 0.7477(3) 0.6494(2) 1.0646(2) 0.0736(13) Uani 1 1 d . . .
H36 H 0.7941 0.6364 1.0473 0.088 Uiso 1 1 calc R . .
C37 C 0.5147(4) 0.7545(3) 1.0047(4) 0.109(2) Uani 1 1 d . . .
H37A H 0.5179 0.7286 0.9751 0.163 Uiso 1 1 calc R . .
H37B H 0.5003 0.7858 0.9838 0.163 Uiso 1 1 calc R . .
H37C H 0.4690 0.7462 1.0276 0.163 Uiso 1 1 calc R . .
C38 C 0.7618(4) 0.5721(2) 1.1355(3) 0.0849(16) Uani 1 1 d . . .
C39 C 0.8262(7) 0.5528(4) 1.0955(5) 0.136(3) Uani 1 1 d . . .
H39A H 0.7953 0.5508 1.0533 0.204 Uiso 1 1 calc R . .
H39B H 0.8475 0.5200 1.1094 0.204 Uiso 1 1 calc R . .
H39C H 0.8764 0.5753 1.0985 0.204 Uiso 1 1 calc R . .
C40 C 0.6854(7) 0.5329(4) 1.1295(5) 0.133(3) Uani 1 1 d . . .
H40A H 0.6570 0.5352 1.1646 0.200 Uiso 1 1 calc R . .
H40B H 0.7100 0.4999 1.1276 0.200 Uiso 1 1 calc R . .
H40C H 0.6419 0.5393 1.0926 0.200 Uiso 1 1 calc R . .
C41 C 0.8085(6) 0.5772(3) 1.2022(4) 0.116(3) Uani 1 1 d . . .
H41A H 0.8586 0.5997 1.2051 0.174 Uiso 1 1 calc R . .
H41B H 0.8296 0.5449 1.2180 0.174 Uiso 1 1 calc R . .
H41C H 0.7670 0.5902 1.2260 0.174 Uiso 1 1 calc R . .
C42 C 0.5430(3) 0.7124(3) 1.1506(3) 0.0813(15) Uani 1 1 d . . .
H42A H 0.5651 0.7088 1.1945 0.098 Uiso 1 1 calc R . .
H42B H 0.5386 0.7481 1.1417 0.098 Uiso 1 1 calc R . .
C43 C 0.4492(3) 0.6902(2) 1.1351(2) 0.0657(11) Uani 1 1 d . . .
C44 C 0.3799(3) 0.71117(17) 1.1602(2) 0.0578(10) Uani 1 1 d . . .
C45 C 0.2923(3) 0.69246(18) 1.1449(2) 0.0597(10) Uani 1 1 d . . .
C46 C 0.2769(3) 0.65170(19) 1.1062(2) 0.0672(12) Uani 1 1 d . . .
H46 H 0.2189 0.6387 1.0965 0.081 Uiso 1 1 calc R . .
C47 C 0.3441(3) 0.6290(2) 1.0810(3) 0.0707(12) Uani 1 1 d . . .
C48 C 0.4285(3) 0.6494(2) 1.0957(2) 0.0694(12) Uani 1 1 d . . .
H48 H 0.4741 0.6353 1.0785 0.083 Uiso 1 1 calc R . .
C49 C 0.4217(4) 0.7391(2) 1.2638(2) 0.0740(13) Uani 1 1 d . . .
H49A H 0.4796 0.7224 1.2720 0.089 Uiso 1 1 calc R . .
H49B H 0.3771 0.7162 1.2741 0.089 Uiso 1 1 calc R . .
C50 C 0.4257(3) 0.7850(2) 1.3023(2) 0.0665(12) Uani 1 1 d . . .
C51 C 0.5051(4) 0.8067(3) 1.3278(3) 0.0932(18) Uani 1 1 d . . .
H51 H 0.5581 0.7937 1.3189 0.112 Uiso 1 1 calc R . .
C52 C 0.5092(5) 0.8476(3) 1.3666(4) 0.111(2) Uani 1 1 d . . .
H52 H 0.5648 0.8610 1.3844 0.133 Uiso 1 1 calc R . .
C53 C 0.4331(5) 0.8683(3) 1.3789(3) 0.0908(17) Uani 1 1 d . . .
C54 C 0.3528(6) 0.8476(3) 1.3545(4) 0.108(2) Uani 1 1 d . . .
H54 H 0.3002 0.8609 1.3635 0.130 Uiso 1 1 calc R . .
C55 C 0.3487(4) 0.8059(3) 1.3155(3) 0.0924(18) Uani 1 1 d . . .
H55 H 0.2931 0.7921 1.2982 0.111 Uiso 1 1 calc R . .
C56 C 0.3219(4) 0.5840(3) 1.0376(4) 0.0913(18) Uani 1 1 d . . .
C57 C 0.2735(13) 0.6033(5) 0.9753(5) 0.216(8) Uani 1 1 d . . .
H57A H 0.2409 0.5762 0.9524 0.324 Uiso 1 1 calc R . .
H57B H 0.3167 0.6163 0.9529 0.324 Uiso 1 1 calc R . .
H57C H 0.2324 0.6294 0.9811 0.324 Uiso 1 1 calc R . .
C58 C 0.4077(8) 0.5537(4) 1.0335(6) 0.152(4) Uani 1 1 d . . .
H58A H 0.3914 0.5241 1.0091 0.228 Uiso 1 1 calc R . .
H58B H 0.4377 0.5441 1.0742 0.228 Uiso 1 1 calc R . .
H58C H 0.4473 0.5740 1.0147 0.228 Uiso 1 1 calc R . .
C59 C 0.2586(8) 0.5474(4) 1.0632(6) 0.154(4) Uani 1 1 d . . .
H59A H 0.2023 0.5637 1.0636 0.231 Uiso 1 1 calc R . .
H59B H 0.2859 0.5376 1.1043 0.231 Uiso 1 1 calc R . .
H59C H 0.2485 0.5181 1.0374 0.231 Uiso 1 1 calc R . .
C60 C 0.2154(3) 0.7191(2) 1.1663(2) 0.0663(11) Uani 1 1 d . . .
H60A H 0.2357 0.7320 1.2077 0.080 Uiso 1 1 calc R . .
H60B H 0.1667 0.6956 1.1672 0.080 Uiso 1 1 calc R . .
C61 C 0.1821(3) 0.76228(19) 1.1223(2) 0.0601(10) Uani 1 1 d . . .
C62 C 0.1241(3) 0.75364(19) 1.0661(2) 0.0623(11) Uani 1 1 d . . .
C63 C 0.1014(3) 0.7915(2) 1.0237(2) 0.0658(12) Uani 1 1 d . . .
C64 C 0.1370(3) 0.8395(2) 1.0397(3) 0.0739(13) Uani 1 1 d . . .
H64 H 0.1213 0.8655 1.0115 0.089 Uiso 1 1 calc R . .
C65 C 0.1931(3) 0.8503(2) 1.0942(3) 0.0718(13) Uani 1 1 d . . .
C66 C 0.2145(3) 0.8100(2) 1.1358(2) 0.0670(12) Uani 1 1 d . . .
H66 H 0.2519 0.8159 1.1737 0.080 Uiso 1 1 calc R . .
C67 C 0.0036(4) 0.6953(3) 1.0579(4) 0.0970(19) Uani 1 1 d . . .
H67A H -0.0367 0.7159 1.0294 0.146 Uiso 1 1 calc R . .
H67B H -0.0032 0.7028 1.0992 0.146 Uiso 1 1 calc R . .
H67C H -0.0101 0.6606 1.0492 0.146 Uiso 1 1 calc R . .
C68 C 0.2328(5) 0.9016(3) 1.1116(4) 0.0947(18) Uani 1 1 d . . .
C69 C 0.1966(10) 0.9410(4) 1.0667(7) 0.174(5) Uani 1 1 d . . .
H69A H 0.2055 0.9733 1.0862 0.261 Uiso 1 1 calc R . .
H69B H 0.1335 0.9355 1.0521 0.261 Uiso 1 1 calc R . .
H69C H 0.2272 0.9399 1.0326 0.261 Uiso 1 1 calc R . .
C70 C 0.2013(14) 0.9215(5) 1.1683(10) 0.227(9) Uani 1 1 d . . .
H70A H 0.2457 0.9141 1.2044 0.341 Uiso 1 1 calc R . .
H70B H 0.1455 0.9057 1.1716 0.341 Uiso 1 1 calc R . .
H70C H 0.1928 0.9571 1.1646 0.341 Uiso 1 1 calc R . .
C71 C 0.3309(7) 0.8986(4) 1.1204(8) 0.187(6) Uani 1 1 d . . .
H71A H 0.3533 0.8769 1.1546 0.280 Uiso 1 1 calc R . .
H71B H 0.3562 0.9315 1.1287 0.280 Uiso 1 1 calc R . .
H71C H 0.3475 0.8854 1.0838 0.280 Uiso 1 1 calc R . .
C72 C 0.0420(3) 0.7820(3) 0.9622(3) 0.0810(15) Uani 1 1 d . . .
H72A H -0.0187 0.7927 0.9639 0.097 Uiso 1 1 calc R . .
H72B H 0.0404 0.7462 0.9542 0.097 Uiso 1 1 calc R . .
C73 C 0.0717(3) 0.8087(2) 0.9092(2) 0.0711(13) Uani 1 1 d . . .
C74 C 0.1440(3) 0.7906(2) 0.8848(2) 0.0680(12) Uani 1 1 d . . .
C75 C 0.1693(3) 0.81447(19) 0.8345(2) 0.0665(12) Uani 1 1 d . . .
C76 C 0.1250(3) 0.8585(2) 0.8126(2) 0.0690(12) Uani 1 1 d . . .
H76 H 0.1424 0.8751 0.7799 0.083 Uiso 1 1 calc R . .
C77 C 0.0554(3) 0.8788(2) 0.8380(2) 0.0692(12) Uani 1 1 d . . .
C78 C 0.0298(3) 0.8525(2) 0.8858(2) 0.0712(13) Uani 1 1 d . . .
H78 H -0.0174 0.8648 0.9028 0.085 Uiso 1 1 calc R . .
C79 C 0.2695(4) 0.7526(3) 0.9491(4) 0.097(2) Uani 1 1 d . . .
H79A H 0.3153 0.7585 0.9255 0.146 Uiso 1 1 calc R . .
H79B H 0.2834 0.7227 0.9732 0.146 Uiso 1 1 calc R . .
H79C H 0.2668 0.7807 0.9760 0.146 Uiso 1 1 calc R . .
C80 C 0.0105(4) 0.9275(2) 0.8123(3) 0.0877(17) Uani 1 1 d . . .
C81 C -0.0296(11) 0.9239(5) 0.7484(5) 0.194(7) Uani 1 1 d . . .
H81A H 0.0093 0.9051 0.7273 0.291 Uiso 1 1 calc R . .
H81B H -0.0385 0.9569 0.7311 0.291 Uiso 1 1 calc R . .
H81C H -0.0865 0.9071 0.7440 0.291 Uiso 1 1 calc R . .
C82 C 0.0875(11) 0.9685(4) 0.8128(9) 0.204(7) Uani 1 1 d . . .
H82A H 0.1075 0.9807 0.8540 0.306 Uiso 1 1 calc R . .
H82B H 0.0642 0.9959 0.7863 0.306 Uiso 1 1 calc R . .
H82C H 0.1372 0.9535 0.7984 0.306 Uiso 1 1 calc R . .
C83 C -0.0511(14) 0.9469(6) 0.8540(8) 0.255(11) Uani 1 1 d . . .
H83A H -0.0874 0.9738 0.8338 0.383 Uiso 1 1 calc R . .
H83B H -0.0154 0.9589 0.8919 0.383 Uiso 1 1 calc R . .
H83C H -0.0894 0.9202 0.8627 0.383 Uiso 1 1 calc R . .
C84 C 0.2396(3) 0.7925(2) 0.8029(3) 0.0776(15) Uani 1 1 d . . .
H84A H 0.2182 0.7949 0.7587 0.093 Uiso 1 1 calc R . .
H84B H 0.2457 0.7571 0.8132 0.093 Uiso 1 1 calc R . .
C85 C 0.9183(15) 0.4348(7) 0.7660(11) 0.220(8) Uani 1 1 d . . .
C86 C 0.198(2) 0.6131(9) 0.7288(9) 0.274(13) Uani 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
I1 C1 2.093(6) . ?
I2 C53 2.099(6) . ?
O1 C8 1.387(5) . ?
O1 C7 1.442(6) . ?
O2 C24 1.385(6) . ?
O2 C25 1.415(7) . ?
O3 C32 1.376(7) . ?
O3 C37 1.440(8) . ?
O4 C44 1.393(6) . ?
O4 C49 1.449(6) . ?
O5 C62 1.390(6) . ?
O5 C67 1.414(7) . ?
O6 C74 1.370(6) . ?
O6 C79 1.438(7) . ?
Cl1 C85 1.81(2) . ?
Cl2 C85 1.58(2) . ?
Cl3 C85 1.909(19) . ?
Cl4 C86 1.85(3) . ?
Cl5 C86 1.63(2) . ?
Cl6 C86 1.45(2) . ?
C1 C6 1.357(11) . ?
C1 C2 1.379(11) . ?
C2 C3 1.381(9) . ?
C3 C4 1.391(7) . ?
C4 C5 1.377(8) . ?
C4 C7 1.473(7) . ?
C5 C6 1.382(10) . ?
C8 C13 1.396(6) . ?
C8 C9 1.401(6) . ?
C9 C10 1.383(7) . ?
C9 C18 1.512(7) . ?
C10 C11 1.396(8) . ?
C11 C12 1.410(8) . ?
C11 C14 1.530(8) . ?
C12 C13 1.376(7) . ?
C13 C84 1.526(7) . ?
C14 C15 1.474(17) . ?
C14 C17 1.486(15) . ?
C14 C16 1.491(16) . ?
C18 C19 1.512(7) . ?
C19 C20 1.387(7) . ?
C19 C24 1.396(7) . ?
C20 C21 1.397(8) . ?
C21 C22 1.358(8) . ?
C21 C26 1.538(9) . ?
C22 C23 1.393(8) . ?
C23 C24 1.380(7) . ?
C23 C30 1.522(8) . ?
C26 C28 1.433(17) . ?
C26 C29 1.434(19) . ?
C26 C27 1.434(15) . ?
C30 C31 1.513(8) . ?
C31 C36 1.387(8) . ?
C31 C32 1.399(8) . ?
C32 C33 1.375(8) . ?
C33 C34 1.399(8) . ?
C33 C42 1.525(7) . ?
C34 C35 1.386(7) . ?
C35 C36 1.397(8) . ?
C35 C38 1.537(8) . ?
C38 C41 1.515(11) . ?
C38 C39 1.531(11) . ?
C38 C40 1.546(12) . ?
C42 C43 1.517(7) . ?
C43 C48 1.391(7) . ?
C43 C44 1.397(7) . ?
C44 C45 1.397(6) . ?
C45 C46 1.374(7) . ?
C45 C60 1.517(7) . ?
C46 C47 1.392(7) . ?
C47 C48 1.371(7) . ?
C47 C56 1.531(8) . ?
C49 C50 1.485(8) . ?
C50 C51 1.354(9) . ?
C50 C55 1.375(8) . ?
C51 C52 1.382(10) . ?
C52 C53 1.355(10) . ?
C53 C54 1.351(11) . ?
C54 C55 1.401(11) . ?
C56 C57 1.519(13) . ?
C56 C58 1.550(13) . ?
C56 C59 1.551(13) . ?
C60 C61 1.529(7) . ?
C61 C66 1.373(7) . ?
C61 C62 1.396(7) . ?
C62 C63 1.376(7) . ?
C63 C64 1.407(8) . ?
C63 C72 1.501(8) . ?
C64 C65 1.364(8) . ?
C65 C66 1.411(8) . ?
C65 C68 1.512(9) . ?
C68 C71 1.463(13) . ?
C68 C69 1.477(13) . ?
C68 C70 1.522(17) . ?
C72 C73 1.511(8) . ?
C73 C78 1.380(8) . ?
C73 C74 1.399(7) . ?
C74 C75 1.399(8) . ?
C75 C76 1.391(7) . ?
C75 C84 1.502(7) . ?
C76 C77 1.396(7) . ?
C77 C78 1.386(8) . ?
C77 C80 1.523(8) . ?
C80 C81 1.428(13) . ?
C80 C83 1.527(14) . ?
C80 C82 1.597(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658504
