#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100664.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_4100664
loop_
_publ_author_name
'Scherer, Lukas J.'
'Merz, Leo'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Hermann, B. A.'
_publ_section_title
;
 Conformational Analysis of Self-Organized Monolayers with Scanning
 Tunneling Microscopy at Near-Atomic Resolution
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4033
_journal_page_last               4041
_journal_paper_doi               10.1021/ja043638+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         '3 (C52 H44 N2 O6), 2 (C1 H1 Cl3)'
_chemical_formula_sum            'C158 H134 Cl6 N6 O18'
_chemical_formula_weight         2617.55
_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                95.3241(7)
_cell_angle_beta                 95.2033(7)
_cell_angle_gamma                108.0007(7)
_cell_formula_units_Z            1
_cell_length_a                   12.7464(2)
_cell_length_b                   15.0932(2)
_cell_length_c                   18.6957(3)
_cell_measurement_temperature    173
_cell_volume                     3378.78(9)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.286
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               4100664
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.1806(2) 0.42503(15) 0.07541(11) 0.0385 1.0000 Uani . . . . . .
N2 N 0.22958(19) 0.28231(14) -0.07554(11) 0.0350 1.0000 Uani . . . . . .
O1 O 0.14450(17) 0.58835(13) -0.08635(9) 0.0405 1.0000 Uani . . . . . .
O2 O -0.10160(16) 0.70292(13) -0.27372(10) 0.0414 1.0000 Uani . . . . . .
O3 O 0.26957(16) 0.77635(14) -0.33237(10) 0.0449 1.0000 Uani . . . . . .
O4 O 0.26290(16) 0.11540(12) 0.08419(9) 0.0370 1.0000 Uani . . . . . .
O5 O 0.13463(16) -0.04900(13) 0.34649(10) 0.0416 1.0000 Uani . . . . . .
O6 O 0.47111(16) -0.04455(14) 0.25253(11) 0.0440 1.0000 Uani . . . . . .
C1 C 0.1586(3) 0.50600(18) 0.08761(14) 0.0401 1.0000 Uani . . . . . .
C2 C 0.1457(2) 0.56152(18) 0.03500(14) 0.0371 1.0000 Uani . . . . . .
C3 C 0.1559(2) 0.53130(17) -0.03547(13) 0.0331 1.0000 Uani . . . . . .
C4 C 0.1777(2) 0.44722(16) -0.05033(13) 0.0303 1.0000 Uani . . . . . .
C5 C 0.1900(2) 0.39691(16) 0.00672(13) 0.0303 1.0000 Uani . . . . . .
C6 C 0.2166(2) 0.30779(16) -0.00701(12) 0.0288 1.0000 Uani . . . . . .
C7 C 0.2280(2) 0.25634(16) 0.04978(13) 0.0312 1.0000 Uani . . . . . .
C8 C 0.2520(2) 0.17340(16) 0.03434(13) 0.0310 1.0000 Uani . . . . . .
C9 C 0.2656(2) 0.14587(18) -0.03608(14) 0.0358 1.0000 Uani . . . . . .
C10 C 0.2539(2) 0.20230(18) -0.08840(14) 0.0369 1.0000 Uani . . . . . .
C11 C 0.1581(3) 0.5584(2) -0.15894(14) 0.0416 1.0000 Uani . . . . . .
C12 C 0.1322(2) 0.62525(18) -0.20710(13) 0.0370 1.0000 Uani . . . . . .
C13 C 0.0251(2) 0.63172(18) -0.21524(14) 0.0379 1.0000 Uani . . . . . .
C14 C 0.0003(2) 0.69058(18) -0.26208(13) 0.0352 1.0000 Uani . . . . . .
C15 C 0.0805(2) 0.74199(18) -0.30163(13) 0.0361 1.0000 Uani . . . . . .
C16 C 0.1855(2) 0.73376(18) -0.29373(13) 0.0364 1.0000 Uani . . . . . .
C17 C 0.2118(3) 0.67580(19) -0.24564(14) 0.0404 1.0000 Uani . . . . . .
C18 C -0.1936(3) 0.6333(2) -0.25190(16) 0.0436 1.0000 Uani . . . . . .
C19 C -0.2989(2) 0.65316(19) -0.27595(16) 0.0429 1.0000 Uani . . . . . .
C20 C -0.3027(3) 0.7181(2) -0.32319(16) 0.0505 1.0000 Uani . . . . . .
C21 C -0.4014(3) 0.7361(3) -0.3419(2) 0.0641 1.0000 Uani . . . . . .
C22 C -0.4955(3) 0.6902(3) -0.3138(3) 0.0745 1.0000 Uani . . . . . .
C23 C -0.4930(3) 0.6246(3) -0.2671(3) 0.0903 1.0000 Uani . . . . . .
C24 C -0.3951(3) 0.6061(2) -0.2486(2) 0.0685 1.0000 Uani . . . . . .
C25 C 0.2418(2) 0.8242(2) -0.39081(15) 0.0435 1.0000 Uani . . . . . .
C26 C 0.3288(2) 0.83301(19) -0.44103(14) 0.0412 1.0000 Uani . . . . . .
C27 C 0.3044(3) 0.7797(2) -0.50811(17) 0.0512 1.0000 Uani . . . . . .
C28 C 0.3839(3) 0.7867(3) -0.55439(17) 0.0591 1.0000 Uani . . . . . .
C29 C 0.4895(4) 0.8456(3) -0.5341(2) 0.0680 1.0000 Uani . . . . . .
C30 C 0.5157(3) 0.9001(3) -0.4671(2) 0.0797 1.0000 Uani . . . . . .
C31 C 0.4360(3) 0.8941(3) -0.42096(18) 0.0623 1.0000 Uani . . . . . .
C32 C 0.2483(2) 0.14383(18) 0.15727(13) 0.0356 1.0000 Uani . . . . . .
C33 C 0.2653(2) 0.07261(16) 0.20431(13) 0.0330 1.0000 Uani . . . . . .
C34 C 0.1919(2) 0.03984(16) 0.25248(13) 0.0327 1.0000 Uani . . . . . .
C35 C 0.2125(2) -0.02100(17) 0.30029(13) 0.0333 1.0000 Uani . . . . . .
C36 C 0.3061(2) -0.04863(17) 0.29868(14) 0.0346 1.0000 Uani . . . . . .
C37 C 0.3795(2) -0.01475(18) 0.24912(14) 0.0358 1.0000 Uani . . . . . .
C38 C 0.3605(2) 0.04523(18) 0.20147(14) 0.0371 1.0000 Uani . . . . . .
C39 C 0.1536(2) -0.1099(2) 0.39764(15) 0.0402 1.0000 Uani . . . . . .
C40 C 0.0649(2) -0.12381(18) 0.44679(14) 0.0379 1.0000 Uani . . . . . .
C41 C 0.0872(3) -0.0741(2) 0.51567(15) 0.0470 1.0000 Uani . . . . . .
C42 C 0.0050(3) -0.0859(2) 0.56089(16) 0.0528 1.0000 Uani . . . . . .
C43 C -0.1002(3) -0.1460(2) 0.53699(18) 0.0557 1.0000 Uani . . . . . .
C44 C -0.1238(3) -0.1965(2) 0.46832(19) 0.0532 1.0000 Uani . . . . . .
C45 C -0.0412(3) -0.1858(2) 0.42378(16) 0.0443 1.0000 Uani . . . . . .
C46 C 0.5605(2) 0.0041(2) 0.21522(15) 0.0418 1.0000 Uani . . . . . .
C47 C 0.6614(2) -0.02426(19) 0.23651(14) 0.0365 1.0000 Uani . . . . . .
C48 C 0.6617(2) -0.0879(2) 0.28543(16) 0.0448 1.0000 Uani . . . . . .
C49 C 0.7578(3) -0.1100(2) 0.30377(17) 0.0492 1.0000 Uani . . . . . .
C50 C 0.8533(3) -0.0699(2) 0.27355(16) 0.0479 1.0000 Uani . . . . . .
C51 C 0.8538(2) -0.0069(2) 0.22430(16) 0.0449 1.0000 Uani . . . . . .
C52 C 0.7577(2) 0.0156(2) 0.20623(15) 0.0429 1.0000 Uani . . . . . .
N3 N -0.02120(18) 0.07287(14) 0.07587(10) 0.0313 1.0000 Uani . . . . . .
O7 O -0.07111(15) 0.23206(11) -0.08625(9) 0.0331 1.0000 Uani . . . . . .
O8 O 0.05409(15) 0.40956(13) -0.33921(10) 0.0372 1.0000 Uani . . . . . .
O9 O -0.30700(14) 0.36293(13) -0.27105(10) 0.0376 1.0000 Uani . . . . . .
C53 C -0.01411(19) 0.04442(15) 0.00699(12) 0.0263 1.0000 Uani . . . . . .
C54 C -0.03056(19) 0.09333(15) -0.05065(12) 0.0268 1.0000 Uani . . . . . .
C55 C -0.05406(19) 0.17680(15) -0.03558(12) 0.0277 1.0000 Uani . . . . . .
C56 C -0.0600(2) 0.20861(16) 0.03581(13) 0.0321 1.0000 Uani . . . . . .
C57 C -0.0442(2) 0.15394(17) 0.08838(13) 0.0335 1.0000 Uani . . . . . .
C58 C -0.0609(2) 0.20139(17) -0.15942(12) 0.0318 1.0000 Uani . . . . . .
C59 C -0.0843(2) 0.26917(16) -0.20789(12) 0.0292 1.0000 Uani . . . . . .
C60 C -0.0051(2) 0.31336(16) -0.24963(12) 0.0298 1.0000 Uani . . . . . .
C61 C -0.0288(2) 0.37196(16) -0.29864(12) 0.0298 1.0000 Uani . . . . . .
C62 C -0.1305(2) 0.38713(16) -0.30387(12) 0.0299 1.0000 Uani . . . . . .
C63 C -0.20956(19) 0.34274(16) -0.26106(13) 0.0292 1.0000 Uani . . . . . .
C64 C -0.1885(2) 0.28320(16) -0.21284(13) 0.0304 1.0000 Uani . . . . . .
C65 C 0.0323(2) 0.46623(19) -0.39335(14) 0.0360 1.0000 Uani . . . . . .
C66 C 0.1177(2) 0.47447(18) -0.44417(14) 0.0350 1.0000 Uani . . . . . .
C67 C 0.0966(2) 0.4089(2) -0.50509(15) 0.0431 1.0000 Uani . . . . . .
C68 C 0.1758(3) 0.4138(2) -0.55201(16) 0.0515 1.0000 Uani . . . . . .
C69 C 0.2763(3) 0.4844(2) -0.53910(17) 0.0540 1.0000 Uani . . . . . .
C70 C 0.2983(3) 0.5507(2) -0.4791(2) 0.0584 1.0000 Uani . . . . . .
C71 C 0.2189(3) 0.5460(2) -0.43167(17) 0.0487 1.0000 Uani . . . . . .
C72 C -0.3964(2) 0.3148(2) -0.23413(16) 0.0408 1.0000 Uani . . . . . .
C73 C -0.4977(2) 0.34079(19) -0.26020(15) 0.0381 1.0000 Uani . . . . . .
C74 C -0.5765(2) 0.3404(2) -0.21375(17) 0.0483 1.0000 Uani . . . . . .
C75 C -0.6723(3) 0.3603(2) -0.2364(2) 0.0565 1.0000 Uani . . . . . .
C76 C -0.6900(3) 0.3816(2) -0.3050(2) 0.0558 1.0000 Uani . . . . . .
C77 C -0.6120(3) 0.3821(2) -0.35187(19) 0.0547 1.0000 Uani . . . . . .
C78 C -0.5156(2) 0.3620(2) -0.32957(16) 0.0463 1.0000 Uani . . . . . .
C79 C 0.3530(6) 0.8219(5) -0.0050(5) 0.1053 0.7500 Uani . . . . . .
Cl1 Cl 0.4196(2) 0.79536(15) 0.06668(10) 0.1169 0.7500 Uani . . . . . .
Cl2 Cl 0.4053(4) 0.81111(19) -0.08430(11) 0.2081 0.7500 Uani . . . . . .
Cl3 Cl 0.34295(19) 0.93492(14) 0.01373(16) 0.1432 0.7500 Uani . . . . . .
C80 C 0.4670(6) 0.4741(5) -0.0214(5) 0.1111 0.2500 Uani D U . . . .
Cl4 Cl 0.5617(6) 0.4216(7) -0.0360(7) 0.2034 0.2500 Uani D U . . . .
Cl5 Cl 0.4901(5) 0.5741(6) -0.0687(4) 0.1395 0.2500 Uani D U . . . .
Cl6 Cl 0.4728(9) 0.5051(8) 0.0637(4) 0.1905 0.2500 Uani D U . . . .
H11 H 0.1510 0.5264 0.1365 0.0510 1.0000 Uiso R . . . . .
H21 H 0.1304 0.6192 0.0467 0.0454 1.0000 Uiso R . . . . .
H41 H 0.1835 0.4242 -0.0989 0.0387 1.0000 Uiso R . . . . .
H71 H 0.2199 0.2777 0.0983 0.0394 1.0000 Uiso R . . . . .
H91 H 0.2830 0.0891 -0.0478 0.0443 1.0000 Uiso R . . . . .
H101 H 0.2639 0.1834 -0.1371 0.0473 1.0000 Uiso R . . . . .
H111 H 0.2329 0.5581 -0.1612 0.0599 1.0000 Uiso R . . . . .
H112 H 0.1072 0.4964 -0.1744 0.0599 1.0000 Uiso R . . . . .
H131 H -0.0308 0.5960 -0.1887 0.0485 1.0000 Uiso R . . . . .
H151 H 0.0630 0.7831 -0.3336 0.0433 1.0000 Uiso R . . . . .
H171 H 0.2857 0.6717 -0.2392 0.0525 1.0000 Uiso R . . . . .
H181 H -0.1842 0.6349 -0.2002 0.0575 1.0000 Uiso R . . . . .
H182 H -0.1974 0.5723 -0.2743 0.0575 1.0000 Uiso R . . . . .
H201 H -0.2364 0.7505 -0.3429 0.0688 1.0000 Uiso R . . . . .
H211 H -0.4037 0.7807 -0.3750 0.0799 1.0000 Uiso R . . . . .
H221 H -0.5631 0.7040 -0.3259 0.0873 1.0000 Uiso R . . . . .
H231 H -0.5592 0.5914 -0.2478 0.1049 1.0000 Uiso R . . . . .
H241 H -0.3931 0.5601 -0.2168 0.0841 1.0000 Uiso R . . . . .
H251 H 0.2412 0.8854 -0.3722 0.0602 1.0000 Uiso R . . . . .
H252 H 0.1700 0.7887 -0.4163 0.0602 1.0000 Uiso R . . . . .
H271 H 0.2305 0.7368 -0.5222 0.0665 1.0000 Uiso R . . . . .
H281 H 0.3647 0.7499 -0.6012 0.0753 1.0000 Uiso R . . . . .
H291 H 0.5453 0.8499 -0.5660 0.0861 1.0000 Uiso R . . . . .
H301 H 0.5903 0.9414 -0.4524 0.0885 1.0000 Uiso R . . . . .
H311 H 0.4541 0.9328 -0.3750 0.0731 1.0000 Uiso R . . . . .
H321 H 0.3023 0.2040 0.1745 0.0490 1.0000 Uiso R . . . . .
H322 H 0.1749 0.1480 0.1587 0.0490 1.0000 Uiso R . . . . .
H341 H 0.1266 0.0586 0.2536 0.0405 1.0000 Uiso R . . . . .
H361 H 0.3205 -0.0902 0.3313 0.0413 1.0000 Uiso R . . . . .
H381 H 0.4115 0.0674 0.1674 0.0471 1.0000 Uiso R . . . . .
H391 H 0.2252 -0.0813 0.4256 0.0563 1.0000 Uiso R . . . . .
H392 H 0.1505 -0.1693 0.3725 0.0563 1.0000 Uiso R . . . . .
H411 H 0.1604 -0.0311 0.5319 0.0598 1.0000 Uiso R . . . . .
H421 H 0.0211 -0.0522 0.6088 0.0744 1.0000 Uiso R . . . . .
H431 H -0.1578 -0.1531 0.5678 0.0711 1.0000 Uiso R . . . . .
H441 H -0.1972 -0.2389 0.4516 0.0692 1.0000 Uiso R . . . . .
H451 H -0.0566 -0.2214 0.3766 0.0542 1.0000 Uiso R . . . . .
H461 H 0.5778 0.0706 0.2282 0.0585 1.0000 Uiso R . . . . .
H462 H 0.5392 -0.0113 0.1639 0.0585 1.0000 Uiso R . . . . .
H481 H 0.5954 -0.1163 0.3065 0.0580 1.0000 Uiso R . . . . .
H491 H 0.7577 -0.1540 0.3378 0.0611 1.0000 Uiso R . . . . .
H501 H 0.9194 -0.0854 0.2867 0.0602 1.0000 Uiso R . . . . .
H511 H 0.9196 0.0213 0.2026 0.0559 1.0000 Uiso R . . . . .
H521 H 0.7572 0.0593 0.1722 0.0527 1.0000 Uiso R . . . . .
H541 H -0.0258 0.0699 -0.0994 0.0329 1.0000 Uiso R . . . . .
H561 H -0.0752 0.2663 0.0477 0.0401 1.0000 Uiso R . . . . .
H571 H -0.0494 0.1754 0.1375 0.0433 1.0000 Uiso R . . . . .
H581 H -0.1136 0.1400 -0.1746 0.0456 1.0000 Uiso R . . . . .
H582 H 0.0130 0.1991 -0.1626 0.0456 1.0000 Uiso R . . . . .
H601 H 0.0663 0.3042 -0.2453 0.0369 1.0000 Uiso R . . . . .
H621 H -0.1465 0.4281 -0.3365 0.0370 1.0000 Uiso R . . . . .
H641 H -0.2440 0.2526 -0.1838 0.0392 1.0000 Uiso R . . . . .
H651 H -0.0408 0.4367 -0.4192 0.0514 1.0000 Uiso R . . . . .
H652 H 0.0376 0.5274 -0.3705 0.0514 1.0000 Uiso R . . . . .
H671 H 0.0265 0.3595 -0.5143 0.0564 1.0000 Uiso R . . . . .
H681 H 0.1604 0.3675 -0.5937 0.0693 1.0000 Uiso R . . . . .
H691 H 0.3306 0.4877 -0.5720 0.0700 1.0000 Uiso R . . . . .
H701 H 0.3685 0.6001 -0.4697 0.0714 1.0000 Uiso R . . . . .
H711 H 0.2337 0.5922 -0.3899 0.0600 1.0000 Uiso R . . . . .
H721 H -0.4119 0.2482 -0.2446 0.0576 1.0000 Uiso R . . . . .
H722 H -0.3770 0.3334 -0.1829 0.0576 1.0000 Uiso R . . . . .
H741 H -0.5635 0.3268 -0.1652 0.0624 1.0000 Uiso R . . . . .
H751 H -0.7266 0.3594 -0.2038 0.0703 1.0000 Uiso R . . . . .
H761 H -0.7565 0.3953 -0.3208 0.0709 1.0000 Uiso R . . . . .
H771 H -0.6238 0.3972 -0.4001 0.0682 1.0000 Uiso R . . . . .
H781 H -0.4616 0.3622 -0.3622 0.0594 1.0000 Uiso R . . . . .
H791 H 0.2801 0.7762 -0.0140 0.1270 0.7500 Uiso R . . . . .
H801 H 0.3947 0.4313 -0.0404 0.1643 0.2500 Uiso R . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.340(3) yes
N1 . C5 . 1.342(3) yes
N2 . C6 . 1.343(3) yes
N2 . C10 . 1.343(3) yes
O1 . C3 . 1.368(3) yes
O1 . C11 . 1.433(3) yes
O2 . C14 . 1.369(3) yes
O2 . C18 . 1.432(3) yes
O3 . C16 . 1.372(3) yes
O3 . C25 . 1.440(3) yes
O4 . C8 . 1.363(3) yes
O4 . C32 . 1.440(3) yes
O5 . C35 . 1.368(3) yes
O5 . C39 . 1.441(3) yes
O6 . C37 . 1.374(3) yes
O6 . C46 . 1.430(3) yes
C1 . C2 . 1.380(3) yes
C1 . H11 . 0.960 no
C2 . C3 . 1.384(4) yes
C2 . H21 . 0.960 no
C3 . C4 . 1.390(3) yes
C4 . C5 . 1.390(3) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.491(3) yes
C6 . C7 . 1.395(3) yes
C7 . C8 . 1.389(3) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.386(4) yes
C9 . C10 . 1.382(3) yes
C9 . H91 . 0.960 no
C10 . H101 . 0.960 no
C11 . C12 . 1.502(3) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C12 . C13 . 1.394(4) yes
C12 . C17 . 1.374(4) yes
C13 . C14 . 1.387(3) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.395(4) yes
C15 . C16 . 1.379(4) yes
C15 . H151 . 0.960 no
C16 . C17 . 1.399(3) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.504(4) yes
C18 . H181 . 0.960 no
C18 . H182 . 0.960 no
C19 . C20 . 1.387(4) yes
C19 . C24 . 1.383(5) yes
C20 . C21 . 1.390(4) yes
C20 . H201 . 0.960 no
C21 . C22 . 1.365(6) yes
C21 . H211 . 0.960 no
C22 . C23 . 1.386(6) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.381(6) yes
C23 . H231 . 0.960 no
C24 . H241 . 0.960 no
C25 . C26 . 1.500(4) yes
C25 . H251 . 0.960 no
C25 . H252 . 0.960 no
C26 . C27 . 1.380(4) yes
C26 . C31 . 1.387(5) yes
C27 . C28 . 1.377(5) yes
C27 . H271 . 0.960 no
C28 . C29 . 1.360(6) yes
C28 . H281 . 0.960 no
C29 . C30 . 1.386(6) yes
C29 . H291 . 0.960 no
C30 . C31 . 1.379(5) yes
C30 . H301 . 0.960 no
C31 . H311 . 0.960 no
C32 . C33 . 1.504(3) yes
C32 . H321 . 0.960 no
C32 . H322 . 0.960 no
C33 . C34 . 1.372(4) yes
C33 . C38 . 1.401(3) yes
C34 . C35 . 1.403(3) yes
C34 . H341 . 0.960 no
C35 . C36 . 1.383(3) yes
C36 . C37 . 1.394(4) yes
C36 . H361 . 0.960 no
C37 . C38 . 1.385(3) yes
C38 . H381 . 0.960 no
C39 . C40 . 1.497(4) yes
C39 . H391 . 0.960 no
C39 . H392 . 0.960 no
C40 . C41 . 1.387(4) yes
C40 . C45 . 1.388(4) yes
C41 . C42 . 1.385(5) yes
C41 . H411 . 0.960 no
C42 . C43 . 1.373(5) yes
C42 . H421 . 0.960 no
C43 . C44 . 1.388(5) yes
C43 . H431 . 0.960 no
C44 . C45 . 1.381(4) yes
C44 . H441 . 0.960 no
C45 . H451 . 0.960 no
C46 . C47 . 1.509(4) yes
C46 . H461 . 0.960 no
C46 . H462 . 0.960 no
C47 . C48 . 1.387(4) yes
C47 . C52 . 1.387(4) yes
C48 . C49 . 1.388(4) yes
C48 . H481 . 0.960 no
C49 . C50 . 1.379(4) yes
C49 . H491 . 0.960 no
C50 . C51 . 1.383(4) yes
C50 . H501 . 0.960 no
C51 . C52 . 1.390(4) yes
C51 . H511 . 0.960 no
C52 . H521 . 0.960 no
N3 . C53 . 1.339(3) yes
N3 . C57 . 1.349(3) yes
O7 . C55 . 1.364(3) yes
O7 . C58 . 1.433(3) yes
O8 . C61 . 1.367(3) yes
O8 . C65 . 1.446(3) yes
O9 . C63 . 1.368(3) yes
O9 . C72 . 1.424(3) yes
C53 . C53 2_555 1.499(4) yes
C53 . C54 . 1.397(3) yes
C54 . C55 . 1.392(3) yes
C54 . H541 . 0.960 no
C55 . C56 . 1.393(3) yes
C56 . C57 . 1.380(3) yes
C56 . H561 . 0.960 no
C57 . H571 . 0.960 no
C58 . C59 . 1.506(3) yes
C58 . H581 . 0.960 no
C58 . H582 . 0.960 no
C59 . C60 . 1.377(3) yes
C59 . C64 . 1.405(3) yes
C60 . C61 . 1.407(3) yes
C60 . H601 . 0.960 no
C61 . C62 . 1.380(3) yes
C62 . C63 . 1.391(3) yes
C62 . H621 . 0.960 no
C63 . C64 . 1.395(3) yes
C64 . H641 . 0.960 no
C65 . C66 . 1.493(4) yes
C65 . H651 . 0.960 no
C65 . H652 . 0.960 no
C66 . C67 . 1.386(4) yes
C66 . C71 . 1.387(4) yes
C67 . C68 . 1.386(4) yes
C67 . H671 . 0.960 no
C68 . C69 . 1.374(5) yes
C68 . H681 . 0.960 no
C69 . C70 . 1.379(5) yes
C69 . H691 . 0.960 no
C70 . C71 . 1.394(4) yes
C70 . H701 . 0.960 no
C71 . H711 . 0.960 no
C72 . C73 . 1.514(3) yes
C72 . H721 . 0.960 no
C72 . H722 . 0.960 no
C73 . C74 . 1.385(4) yes
C73 . C78 . 1.380(4) yes
C74 . C75 . 1.386(4) yes
C74 . H741 . 0.960 no
C75 . C76 . 1.368(5) yes
C75 . H751 . 0.960 no
C76 . C77 . 1.381(5) yes
C76 . H761 . 0.960 no
C77 . C78 . 1.392(4) yes
C77 . H771 . 0.960 no
C78 . H781 . 0.960 no
C79 . Cl1 . 1.667(7) yes
C79 . Cl2 . 1.695(9) yes
C79 . Cl3 . 1.755(7) yes
C79 . H791 . 0.960 no
C80 . Cl4 . 1.664(13) yes
C80 . Cl5 . 1.780(13) yes
C80 . Cl6 . 1.605(12) yes
C80 . H801 . 0.960 no
