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#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/08/4020861.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_4020861
loop_
_publ_author_name
'Dominic Laliberté'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of Pentaerythrityl Tetraphenyl Ether
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1776
_journal_page_last               1787
_journal_paper_doi               10.1021/jo035311h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C41 H40 N20 O4, 6(C4 H8 O2), 5(C2 H6 O S)'
_chemical_formula_sum            'C74 H119 N20 O21 S5'
_chemical_formula_weight         1785.19
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.711(2)
_cell_length_b                   37.260(3)
_cell_length_c                   10.0841(9)
_cell_measurement_temperature    496(2)
_cell_volume                     9660.5(15)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.227
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (123 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
C1 C 0.3895(11) 0.8215(8) 0.502(3) 0.041(8) Uani 1 1 d . . .
C10 C 0.3938(11) 0.8020(9) 0.634(3) 0.042(8) Uani 1 1 d . . .
H10A H 0.4026 0.8186 0.7046 0.051 Uiso 1 1 calc R . .
H10B H 0.3612 0.7903 0.6562 0.051 Uiso 1 1 calc R . .
N10 N 0.4502(11) 0.6702(8) 1.111(3) 0.058(8) Uani 1 1 d . . .
O10 O 0.4345(8) 0.7759(6) 0.616(2) 0.053(6) Uani 1 1 d . . .
C11 C 0.4447(12) 0.7523(9) 0.721(3) 0.043(8) Uani 1 1 d . . .
N11 N 0.5260(10) 0.6539(7) 0.985(3) 0.051(7) Uani 1 1 d . . .
C12 C 0.4869(12) 0.7305(10) 0.702(4) 0.055(10) Uani 1 1 d . . .
H12 H 0.5071 0.7329 0.6264 0.066 Uiso 1 1 calc . . .
N12 N 0.5048(11) 0.6226(7) 1.188(3) 0.051(7) Uani 1 1 d . . .
C13 C 0.4993(13) 0.7054(10) 0.794(4) 0.058(10) Uani 1 1 d . . .
H13 H 0.5275 0.6903 0.7796 0.069 Uiso 1 1 calc . . .
N13 N 0.5777(11) 0.6090(8) 1.068(3) 0.063(9) Uani 1 1 d . . .
H13A H 0.5857 0.5929 1.1255 0.075 Uiso 1 1 calc . . .
H13B H 0.5974 0.6126 1.0004 0.075 Uiso 1 1 calc . . .
C14 C 0.4702(12) 0.7020(9) 0.910(4) 0.044(8) Uani 1 1 d . . .
N14 N 0.4305(13) 0.6387(10) 1.300(4) 0.086(12) Uani 1 1 d . . .
H14A H 0.4370 0.6224 1.3574 0.104 Uiso 1 1 calc . . .
H14B H 0.4032 0.6519 1.3078 0.104 Uiso 1 1 calc . . .
C15 C 0.4285(13) 0.7245(9) 0.933(3) 0.050(9) Uani 1 1 d . . .
H15 H 0.4095 0.7232 1.0114 0.060 Uiso 1 1 calc . . .
C16 C 0.4156(13) 0.7501(10) 0.832(4) 0.056(10) Uani 1 1 d . . .
H16 H 0.3871 0.7651 0.8424 0.067 Uiso 1 1 calc . . .
C17 C 0.4827(13) 0.6740(9) 1.010(4) 0.047(9) Uani 1 1 d . . .
C18 C 0.4625(15) 0.6436(10) 1.198(4) 0.059(10) Uani 1 1 d . . .
C19 C 0.5351(15) 0.6282(9) 1.083(4) 0.055(10) Uani 1 1 d . . .
C20 C 0.4414(11) 0.8340(9) 0.451(3) 0.041(8) Uani 1 1 d . . .
H20A H 0.4633 0.8136 0.4305 0.049 Uiso 1 1 calc R . .
H20B H 0.4368 0.8482 0.3717 0.049 Uiso 1 1 calc R . .
N20 N 0.6889(11) 0.9124(8) 0.375(3) 0.060(9) Uani 1 1 d . . .
O20 O 0.4647(8) 0.8552(6) 0.553(2) 0.053(6) Uani 1 1 d . . .
C21 C 0.5130(13) 0.8694(9) 0.531(3) 0.050(9) Uani 1 1 d . . .
N21 N 0.7552(11) 0.9513(8) 0.464(3) 0.060(8) Uani 1 1 d . . .
C22 C 0.5404(13) 0.8657(10) 0.412(4) 0.053(9) Uani 1 1 d . . .
H22 H 0.5258 0.8532 0.3414 0.063 Uiso 1 1 calc . . .
N22 N 0.6789(10) 0.9381(7) 0.592(3) 0.053(8) Uani 1 1 d . . .
C23 C 0.5892(13) 0.8809(9) 0.399(3) 0.048(9) Uani 1 1 d . . .
H23 H 0.6074 0.8786 0.3200 0.057 Uiso 1 1 calc . . .
N23 N 0.7628(14) 0.9263(11) 0.255(4) 0.100(14) Uani 1 1 d . . .
H23A H 0.7518 0.9133 0.1899 0.120 Uiso 1 1 calc . . .
H23B H 0.7921 0.9373 0.2484 0.120 Uiso 1 1 calc . . .
C24 C 0.6111(13) 0.8994(9) 0.503(4) 0.053(10) Uani 1 1 d . . .
N24 N 0.7414(11) 0.9762(9) 0.669(3) 0.066(9) Uani 1 1 d . . .
H24A H 0.7234 0.9790 0.7397 0.079 Uiso 1 1 calc . . .
H24B H 0.7706 0.9872 0.6597 0.079 Uiso 1 1 calc . . .
C25 C 0.5832(16) 0.9031(11) 0.620(4) 0.071(12) Uani 1 1 d . . .
H25 H 0.5983 0.9154 0.6901 0.086 Uiso 1 1 calc . . .
C26 C 0.5339(15) 0.8891(12) 0.636(4) 0.069(12) Uani 1 1 d . . .
H26 H 0.5153 0.8927 0.7135 0.083 Uiso 1 1 calc . . .
C27 C 0.6641(12) 0.9178(9) 0.488(4) 0.050(9) Uani 1 1 d . . .
C28 C 0.7336(15) 0.9294(10) 0.368(4) 0.061(10) Uani 1 1 d . . .
C29 C 0.7242(13) 0.9545(9) 0.572(4) 0.052(9) Uani 1 1 d . . .
C30 C 0.3543(12) 0.8546(8) 0.520(4) 0.048(9) Uani 1 1 d . . .
H30A H 0.3713 0.8719 0.5774 0.058 Uiso 1 1 calc R . .
H30B H 0.3485 0.8659 0.4346 0.058 Uiso 1 1 calc R . .
N30 N 0.1603(9) 0.9819(7) 0.598(3) 0.049(8) Uani 1 1 d . . .
O30 O 0.3058(7) 0.8445(5) 0.576(2) 0.049(6) Uani 1 1 d . . .
C31 C 0.2696(11) 0.8709(8) 0.596(3) 0.042(8) Uani 1 1 d . . .
N31 N 0.0715(10) 0.9970(7) 0.637(3) 0.051(7) Uani 1 1 d . . .
C32 C 0.2774(12) 0.9058(9) 0.553(4) 0.053(10) Uani 1 1 d . . .
H32 H 0.3086 0.9125 0.5138 0.064 Uiso 1 1 calc . . .
N32 N 0.1029(9) 0.9381(7) 0.682(3) 0.045(7) Uani 1 1 d . . .
C33 C 0.2370(12) 0.9307(9) 0.570(4) 0.054(9) Uani 1 1 d . . .
H33 H 0.2416 0.9540 0.5392 0.065 Uiso 1 1 calc . . .
N33 N 0.1295(10) 1.0381(7) 0.555(4) 0.065(10) Uani 1 1 d . . .
H33A H 0.1052 1.0539 0.5529 0.078 Uiso 1 1 calc . . .
H33B H 0.1604 1.0437 0.5296 0.078 Uiso 1 1 calc . . .
C34 C 0.1917(12) 0.9220(8) 0.629(4) 0.044(9) Uani 1 1 d . . .
N34 N 0.0169(10) 0.9533(7) 0.713(3) 0.061(9) Uani 1 1 d . . .
H34A H -0.0083 0.9684 0.7090 0.073 Uiso 1 1 calc . . .
H34B H 0.0114 0.9317 0.7395 0.073 Uiso 1 1 calc . . .
C35 C 0.1847(12) 0.8862(9) 0.673(4) 0.051(10) Uani 1 1 d . . .
H35 H 0.1534 0.8794 0.7107 0.061 Uiso 1 1 calc . . .
C36 C 0.2240(12) 0.8615(8) 0.659(4) 0.048(9) Uani 1 1 d . . .
H36 H 0.2198 0.8384 0.6915 0.057 Uiso 1 1 calc . . .
C37 C 0.1488(12) 0.9486(8) 0.641(3) 0.042(8) Uani 1 1 d . . .
C38 C 0.1194(12) 1.0051(9) 0.598(4) 0.048(9) Uani 1 1 d . . .
C39 C 0.0651(12) 0.9634(9) 0.677(4) 0.045(9) Uani 1 1 d . . .
C40 C 0.3652(12) 0.7954(9) 0.399(4) 0.049(9) Uani 1 1 d . . .
H40A H 0.3881 0.7749 0.3863 0.059 Uiso 1 1 calc R . .
H40B H 0.3321 0.7866 0.4318 0.059 Uiso 1 1 calc R . .
N40 N 0.2565(11) 0.7648(7) -0.265(3) 0.050(7) Uani 1 1 d . . .
O40 O 0.3580(9) 0.8136(6) 0.277(2) 0.050(6) Uani 1 1 d . . .
C41 C 0.3351(12) 0.7960(9) 0.180(4) 0.045(9) Uani 1 1 d . . .
N41 N 0.2118(12) 0.7149(9) -0.364(3) 0.061(8) Uani 1 1 d . . .
C42 C 0.3239(13) 0.8153(9) 0.062(4) 0.055(10) Uani 1 1 d . . .
H42 H 0.3324 0.8395 0.0576 0.066 Uiso 1 1 calc . . .
N42 N 0.2401(11) 0.7130(8) -0.134(3) 0.050(7) Uani 1 1 d . . .
C43 C 0.3006(12) 0.7990(9) -0.047(3) 0.047(9) Uani 1 1 d . . .
H43 H 0.2955 0.8120 -0.1246 0.056 Uiso 1 1 calc . . .
N43 N 0.2305(13) 0.7647(9) -0.485(4) 0.076(10) Uani 1 1 d . . .
H43A H 0.2434 0.7859 -0.4953 0.091 Uiso 1 1 calc . . .
H43B H 0.2157 0.7542 -0.5512 0.091 Uiso 1 1 calc . . .
C44 C 0.2847(12) 0.7628(10) -0.040(3) 0.049(9) Uani 1 1 d . . .
N44 N 0.1982(14) 0.6650(9) -0.229(3) 0.077(10) Uani 1 1 d . . .
H44A H 0.1991 0.6542 -0.1537 0.092 Uiso 1 1 calc . . .
H44B H 0.1842 0.6547 -0.2964 0.092 Uiso 1 1 calc . . .
C45 C 0.2959(13) 0.7445(8) 0.075(4) 0.051(9) Uani 1 1 d . . .
H45 H 0.2860 0.7205 0.0809 0.061 Uiso 1 1 calc . . .
C46 C 0.3209(13) 0.7595(9) 0.181(4) 0.052(9) Uani 1 1 d . . .
H46 H 0.3286 0.7455 0.2546 0.063 Uiso 1 1 calc . . .
C47 C 0.2583(12) 0.7460(9) -0.151(3) 0.046(9) Uani 1 1 d . . .
C48 C 0.2335(15) 0.7482(11) -0.367(4) 0.063(11) Uani 1 1 d . . .
C49 C 0.2193(15) 0.6989(10) -0.241(5) 0.066(11) Uani 1 1 d . . .
O50 O 0.7373(13) 0.8829(9) 1.016(3) 0.101(10) Uiso 1 1 d . . .
S50 S 0.7833(7) 0.8695(4) 0.9288(14) 0.113(5) Uani 1 1 d . . .
C50 C 0.812(3) 0.9078(17) 0.863(7) 0.16(3) Uani 1 1 d . . .
H50A H 0.7893 0.9186 0.7995 0.246 Uiso 1 1 calc R . .
H50B H 0.8443 0.9013 0.8200 0.246 Uiso 1 1 calc R . .
H50C H 0.8194 0.9246 0.9329 0.246 Uiso 1 1 calc R . .
C51 C 0.836(2) 0.8577(14) 1.037(6) 0.116(19) Uani 1 1 d . . .
H51A H 0.8266 0.8365 1.0863 0.175 Uiso 1 1 calc R . .
H51B H 0.8421 0.8771 1.0975 0.175 Uiso 1 1 calc R . .
H51C H 0.8664 0.8532 0.9857 0.175 Uiso 1 1 calc R . .
O60 O 0.0505(11) 0.0914(7) 0.478(3) 0.077(8) Uani 1 1 d . . .
S60 S 0.0034(8) 0.0831(4) 0.3989(18) 0.141(7) Uani 1 1 d . . .
C60 C 0.019(4) 0.096(2) 0.239(8) 0.22(5) Uani 1 1 d . . .
H60A H 0.0421 0.0779 0.2013 0.335 Uiso 1 1 calc R . .
H60B H 0.0368 0.1184 0.2410 0.335 Uiso 1 1 calc R . .
H60C H -0.0116 0.0974 0.1869 0.335 Uiso 1 1 calc R . .
C61 C -0.041(3) 0.1198(19) 0.450(9) 0.19(4) Uani 1 1 d . . .
H61A H -0.0513 0.1164 0.5413 0.278 Uiso 1 1 calc R . .
H61B H -0.0720 0.1193 0.3955 0.278 Uiso 1 1 calc R . .
H61C H -0.0243 0.1425 0.4404 0.278 Uiso 1 1 calc R . .
O70 O 0.6408(15) 0.6191(9) 0.833(4) 0.118(12) Uani 1 1 d . . .
S70 S 0.6450(5) 0.6570(5) 0.7942(15) 0.111(5) Uani 1 1 d . . .
C70 C 0.660(2) 0.6802(19) 0.927(6) 0.15(3) Uani 1 1 d . . .
H70A H 0.6306 0.6822 0.9842 0.227 Uiso 1 1 calc R . .
H70B H 0.6719 0.7037 0.9020 0.227 Uiso 1 1 calc R . .
H70C H 0.6879 0.6681 0.9741 0.227 Uiso 1 1 calc R . .
C71 C 0.710(2) 0.660(2) 0.721(6) 0.15(3) Uani 1 1 d . . .
H71A H 0.7102 0.6469 0.6388 0.230 Uiso 1 1 calc R . .
H71B H 0.7347 0.6500 0.7807 0.230 Uiso 1 1 calc R . .
H71C H 0.7179 0.6848 0.7041 0.230 Uiso 1 1 calc R . .
O80 O 0.662(4) 0.816(3) 0.848(13) 0.38(6) Uiso 1 1 d . A 2
S80A S 0.6692(14) 0.7915(10) 0.740(4) 0.149(10) Uiso 0.60 1 d P A 2
C80 C 0.6711(18) 0.7509(12) 0.708(5) 0.086(13) Uiso 1 1 d . A 2
H80A H 0.7011 0.7404 0.7494 0.129 Uiso 1 1 calc R A 2
H80B H 0.6732 0.7475 0.6137 0.129 Uiso 1 1 calc R A 2
H80C H 0.6402 0.7395 0.7411 0.129 Uiso 1 1 calc R A 2
C81 C 0.608(3) 0.7963(19) 0.636(8) 0.16(3) Uiso 1 1 d . A 2
H81A H 0.5960 0.8208 0.6381 0.244 Uiso 1 1 calc R A 2
H81B H 0.5809 0.7810 0.6715 0.244 Uiso 1 1 calc R A 2
H81C H 0.6147 0.7894 0.5460 0.244 Uiso 1 1 calc R A 2
S80B S 0.630(2) 0.7741(15) 0.763(5) 0.149(10) Uiso 0.40 1 d P B 3
S85A S 0.920(6) 0.987(4) 0.190(14) 0.41(5) Uiso 0.50 1 d P C 4
O85 O 0.935(8) 1.009(5) 0.08(2) 0.57(11) Uiso 1 1 d . C 4
C86 C 0.873(7) 1.027(5) 0.25(2) 0.43(12) Uiso 1 1 d . C 4
H86A H 0.8936 1.0473 0.2777 0.649 Uiso 1 1 calc R C 4
H86B H 0.8520 1.0190 0.3227 0.649 Uiso 1 1 calc R C 4
H86C H 0.8507 1.0344 0.1780 0.649 Uiso 1 1 calc R C 4
C87 C 0.866(3) 0.960(2) 0.161(8) 0.18(3) Uiso 1 1 d . C 4
H87A H 0.8778 0.9368 0.1277 0.267 Uiso 1 1 calc R C 4
H87B H 0.8436 0.9706 0.0961 0.267 Uiso 1 1 calc R C 4
H87C H 0.8473 0.9561 0.2418 0.267 Uiso 1 1 calc R C 4
S85B S 0.858(6) 1.005(4) 0.144(14) 0.41(5) Uiso 0.50 1 d P D 5
O90 O 0.8498(13) 0.8102(9) 0.598(3) 0.113(11) Uani 1 1 d DU . .
C91 C 0.8692(19) 0.7981(12) 0.476(4) 0.115(18) Uani 1 1 d DU . .
H91A H 0.8471 0.7791 0.4422 0.138 Uiso 1 1 calc R . .
H91B H 0.9039 0.7884 0.4884 0.138 Uiso 1 1 calc R . .
C92 C 0.8710(17) 0.8290(14) 0.377(5) 0.12(2) Uani 1 1 d DU . .
H92A H 0.8936 0.8480 0.4087 0.149 Uiso 1 1 calc R . .
H92B H 0.8839 0.8207 0.2918 0.149 Uiso 1 1 calc R . .
O93 O 0.8201(16) 0.8416(11) 0.364(4) 0.141(14) Uani 1 1 d DU . .
C94 C 0.798(2) 0.8539(14) 0.483(5) 0.15(2) Uani 1 1 d DU . .
H94A H 0.7625 0.8614 0.4671 0.178 Uiso 1 1 calc R . .
H94B H 0.8175 0.8743 0.5157 0.178 Uiso 1 1 calc R . .
C95 C 0.7991(15) 0.8235(12) 0.584(5) 0.101(16) Uani 1 1 d DU . .
H95A H 0.7867 0.8323 0.6690 0.121 Uiso 1 1 calc R . .
H95B H 0.7762 0.8043 0.5555 0.121 Uiso 1 1 calc R . .
C100 C 0.381(5) 0.942(4) 0.399(12) 0.350 Uiso 1 1 d D . .
C101 C 0.374(4) 0.977(4) 0.453(12) 0.350 Uiso 1 1 d D . .
C102 C 0.404(6) 1.000(2) 0.422(12) 0.350 Uiso 1 1 d D . .
C103 C 0.458(5) 0.991(4) 0.404(12) 0.350 Uiso 1 1 d D . .
C104 C 0.461(4) 0.958(4) 0.333(11) 0.350 Uiso 1 1 d D . .
C105 C 0.434(6) 0.932(2) 0.420(12) 0.350 Uiso 1 1 d D . .
C110 C 0.555(6) 0.734(4) 0.418(8) 0.350 Uiso 1 1 d D . .
C111 C 0.518(3) 0.742(3) 0.312(16) 0.350 Uiso 1 1 d D . .
C112 C 0.537(5) 0.749(3) 0.204(13) 0.350 Uiso 1 1 d D . .
C113 C 0.592(6) 0.746(4) 0.185(9) 0.350 Uiso 1 1 d D . .
C114 C 0.605(3) 0.712(3) 0.239(16) 0.350 Uiso 1 1 d D . .
C115 C 0.587(5) 0.707(3) 0.367(14) 0.350 Uiso 1 1 d D . .
C120 C 0.476(2) 0.859(2) 0.106(6) 0.16(3) Uiso 1 1 d DU . .
C121 C 0.513(4) 0.8834(15) 0.049(8) 0.25(5) Uiso 1 1 d DU . .
C122 C 0.555(3) 0.868(3) 0.013(9) 0.28(6) Uiso 1 1 d DU . .
C123 C 0.546(3) 0.838(3) -0.074(7) 0.22(4) Uiso 1 1 d DU . .
C124 C 0.513(4) 0.8135(15) -0.004(9) 0.32(7) Uiso 1 1 d DU . .
C125 C 0.464(2) 0.833(2) 0.006(8) 0.24(5) Uiso 1 1 d DU . .
C130 C 0.649(5) 0.952(3) 0.926(16) 0.50(14) Uiso 1 1 d DU . .
H13C H 0.6340 0.9434 0.8430 0.604 Uiso 1 1 calc R . .
H13D H 0.6782 0.9359 0.9473 0.604 Uiso 1 1 calc R . .
C131 C 0.668(3) 0.989(3) 0.912(12) 0.27(6) Uiso 1 1 d DU . .
H13E H 0.6838 0.9972 0.9937 0.323 Uiso 1 1 calc R . .
H13F H 0.6936 0.9908 0.8415 0.323 Uiso 1 1 calc R . .
O132 O 0.626(5) 1.010(3) 0.882(17) 2.0(10) Uiso 1 1 d DU . .
C133 C 0.578(3) 1.001(4) 0.925(17) 0.42(10) Uiso 1 1 d DU . .
H13G H 0.5608 0.9860 0.8592 0.503 Uiso 1 1 calc R . .
H13H H 0.5572 1.0220 0.9403 0.503 Uiso 1 1 calc R . .
C134 C 0.584(5) 0.980(5) 1.051(13) 0.8(3) Uiso 1 1 d DU . .
H13I H 0.6015 0.9950 1.1167 0.914 Uiso 1 1 calc R . .
H13J H 0.5505 0.9733 1.0848 0.914 Uiso 1 1 calc R . .
O135 O 0.613(6) 0.951(4) 1.024(16) 0.79(18) Uiso 1 1 d DU . .
C140 C 0.316(3) 0.913(3) 0.056(18) 0.30(6) Uiso 1 1 d DU . .
C141 C 0.277(6) 0.908(3) -0.048(12) 0.33(7) Uiso 1 1 d DU . .
C142 C 0.245(6) 0.932(4) -0.062(12) 0.62(19) Uiso 1 1 d DU . .
C143 C 0.247(5) 0.963(3) 0.026(19) 0.40(9) Uiso 1 1 d DU . .
C144 C 0.250(6) 0.948(4) 0.156(14) 0.7(2) Uiso 1 1 d DU . .
C145 C 0.288(6) 0.922(4) 0.171(11) 0.36(8) Uiso 1 1 d DU . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C20 . . 1.50(4) y
C1 C10 . . 1.52(4) y
C1 C30 . . 1.54(4) y
C1 C40 . . 1.55(5) y
C10 O10 . . 1.44(4) y
C10 H10a . . 0.97 ?
C10 H10b . . 0.97 ?
N10 C17 . . 1.33(4) y
N10 C18 . . 1.36(4) y
O10 C11 . . 1.40(4) y
C11 C16 . . 1.34(5) y
C11 C12 . . 1.37(4) y
N11 C17 . . 1.36(4) y
N11 C19 . . 1.39(4) y
C12 C13 . . 1.35(5) y
C12 H12 . . 0.9301 ?
N12 C19 . . 1.33(4) y
N12 C18 . . 1.35(4) y
C13 C14 . . 1.39(5) y
C13 H13 . . 0.9298 ?
N13 C19 . . 1.32(4) y
N13 H13a . . 0.8596 ?
N13 H13b . . 0.8601 ?
C14 C15 . . 1.38(4) y
C14 C17 . . 1.48(5) y
N14 C18 . . 1.33(5) y
N14 H14a . . 0.8604 ?
N14 H14b . . 0.8597 ?
C15 C16 . . 1.44(5) y
C15 H15 . . 0.9297 ?
C16 H16 . . 0.9295 ?
C20 O20 . . 1.43(4) y
C20 H20a . . 0.97 ?
C20 H20b . . 0.97 ?
N20 C28 . . 1.32(4) y
N20 C27 . . 1.32(5) y
O20 C21 . . 1.37(4) y
C21 C26 . . 1.39(5) y
C21 C22 . . 1.40(5) y
N21 C29 . . 1.35(4) y
N21 C28 . . 1.38(4) y
C22 C23 . . 1.38(5) y
C22 H22 . . 0.9294 ?
N22 C29 . . 1.33(4) y
N22 C27 . . 1.34(4) y
C23 C24 . . 1.38(5) y
C23 H23 . . 0.9296 ?
N23 C28 . . 1.37(5) y
N23 H23a . . 0.8605 ?
N23 H23b . . 0.8603 ?
C24 C25 . . 1.38(5) y
C24 C27 . . 1.53(5) y
N24 C29 . . 1.34(4) y
N24 H24a . . 0.8598 ?
N24 H24b . . 0.8604 ?
C25 C26 . . 1.38(5) y
C25 H25 . . 0.9291 ?
C26 H26 . . 0.93 ?
C30 O30 . . 1.42(4) y
C30 H30a . . 0.97 ?
C30 H30b . . 0.97 ?
N30 C37 . . 1.35(4) y
N30 C38 . . 1.36(4) y
O30 C31 . . 1.37(4) y
C31 C36 . . 1.38(4) y
C31 C32 . . 1.38(4) y
N31 C39 . . 1.32(4) y
N31 C38 . . 1.33(4) y
C32 C33 . . 1.40(4) y
C32 H32 . . 0.9306 ?
N32 C37 . . 1.31(4) y
N32 C39 . . 1.35(4) y
C33 C34 . . 1.35(4) y
C33 H33 . . 0.93 ?
N33 C38 . . 1.33(4) y
N33 H33a . . 0.86 ?
N33 H33b . . 0.8599 ?
C34 C35 . . 1.41(4) y
C34 C37 . . 1.49(4) y
N34 C39 . . 1.34(4) y
N34 H34a . . 0.8598 ?
N34 H34b . . 0.8601 ?
C35 C36 . . 1.37(4) y
C35 H35 . . 0.9296 ?
C36 H36 . . 0.9299 ?
C40 O40 . . 1.42(4) y
C40 H40a . . 0.97 ?
C40 H40b . . 0.97 ?
N40 C48 . . 1.33(5) y
N40 C47 . . 1.34(4) y
O40 C41 . . 1.32(4) y
C41 C46 . . 1.41(5) y
C41 C42 . . 1.42(5) y
N41 C48 . . 1.36(5) y
N41 C49 . . 1.39(5) y
C42 C43 . . 1.39(5) y
C42 H42 . . 0.9304 ?
N42 C49 . . 1.31(5) y
N42 C47 . . 1.33(4) y
C43 C44 . . 1.41(5) y
C43 H43 . . 0.9298 ?
N43 C48 . . 1.35(5) y
N43 H43a . . 0.8594 ?
N43 H43b . . 0.8605 ?
C44 C45 . . 1.37(5) y
C44 C47 . . 1.46(5) y
N44 C49 . . 1.38(5) y
N44 H44a . . 0.8598 ?
N44 H44b . . 0.8597 ?
C45 C46 . . 1.37(5) y
C45 H45 . . 0.9302 ?
C46 H46 . . 0.93 ?
O50 S50 . . 1.56(4) y
S50 C50 . . 1.74(6) y
S50 C51 . . 1.79(6) y
C50 H50a . . 0.96 ?
C50 H50b . . 0.96 ?
C50 H50c . . 0.96 ?
C51 H51a . . 0.96 ?
C51 H51b . . 0.96 ?
C51 H51c . . 0.96 ?
O60 S60 . . 1.48(3) y
S60 C60 . . 1.73(8) y
S60 C61 . . 1.86(7) y
C60 H60a . . 0.96 ?
C60 H60b . . 0.96 ?
C60 H60c . . 0.96 ?
C61 H61a . . 0.96 ?
C61 H61b . . 0.96 ?
C61 H61c . . 0.96 ?
O70 S70 . . 1.47(4) y
S70 C70 . . 1.65(6) y
S70 C71 . . 1.82(5) y
C70 H70a . . 0.96 ?
C70 H70b . . 0.96 ?
C70 H70c . . 0.96 ?
C71 H71a . . 0.96 ?
C71 H71b . . 0.96 ?
C71 H71c . . 0.96 ?
O80 S80a . . 1.43(12) y
S80a C80 . . 1.55(5) y
S80a C81 . . 1.91(8) y
C80 H80a . . 0.96 ?
C80 H80b . . 0.96 ?
C80 H80c . . 0.96 ?
C81 H81a . . 0.96 ?
C81 H81b . . 0.96 ?
C81 H81c . . 0.96 ?
S85a O85 . . 1.4(2) y
S85a C87 . . 1.75(14) y
S85a C86 . . 2.0(2) y
C86 H86a . . 0.96 ?
C86 H86b . . 0.96 ?
C86 H86c . . 0.96 ?
C87 H87a . . 0.96 ?
C87 H87b . . 0.96 ?
C87 H87c . . 0.96 ?
O90 C95 . . 1.40(2) y
O90 C91 . . 1.40(2) y
C91 C92 . . 1.53(3) y
C91 H91a . . 0.97 ?
C91 H91b . . 0.97 ?
C92 O93 . . 1.39(3) y
C92 H92a . . 0.97 ?
C92 H92b . . 0.97 ?
O93 C94 . . 1.40(3) y
C94 C95 . . 1.53(3) y
C94 H94a . . 0.97 ?
C94 H94b . . 0.97 ?
C95 H95a . . 0.97 ?
C95 H95b . . 0.97 ?
C100 C101 . . 1.43(3) y
C100 C105 . . 1.43(3) y
C101 C102 . . 1.21(5) y
C102 C103 . . 1.43(3) y
C103 C104 . . 1.42(3) y
C104 C105 . . 1.46(3) y
C110 C115 . . 1.40(3) y
C110 C111 . . 1.46(3) y
C111 C112 . . 1.22(4) y
C112 C113 . . 1.45(3) y
C113 C114 . . 1.42(3) y
C114 C115 . . 1.38(2) y
C120 C125 . . 1.43(3) y
C120 C121 . . 1.43(3) y
C121 C122 . . 1.28(6) y
C122 C123 . . 1.43(3) y
C123 C124 . . 1.43(3) y
C124 C125 . . 1.45(3) y
C130 O135 . . 1.36(2) y
C130 C131 . . 1.49(3) y
C130 H13c . . 0.97 ?
C130 H13d . . 0.97 ?
C131 O132 . . 1.36(3) y
C131 H13e . . 0.97 ?
C131 H13f . . 0.97 ?
O132 C133 . . 1.35(2) y
C133 C134 . . 1.48(3) y
C133 H13g . . 0.97 ?
C133 H13h . . 0.97 ?
C134 O135 . . 1.36(2) y
C134 H13i . . 0.97 ?
C134 H13j . . 0.97 ?
C140 C145 . . 1.41(3) y
C140 C141 . . 1.45(3) y
C141 C142 . . 1.22(4) y
C142 C143 . . 1.46(3) y
C143 C144 . . 1.42(3) y
C144 C145 . . 1.38(2) y
