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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/4/02/10/4021017.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_4021017
loop_
_publ_author_name
'Ulrich Darbost'
'Michel Giorgi'
'Olivia Reinaud'
'Ivan Jabin'
_publ_section_title
;
 A novel C3v-Symmetrical Calix[6](aza)cryptand with a
 Remarkably High and Selective Affinity for Small Ammoniums
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4879
_journal_page_last               4884
_journal_paper_doi               10.1021/jo035859o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C81 H114 N4 O6, C14 H14 N7 O7'
_chemical_formula_sum            'C95 H128 N11 O13'
_chemical_formula_weight         1632.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.048(2)
_cell_angle_beta                 96.881(2)
_cell_angle_gamma                112.039(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0412(3)
_cell_length_b                   16.4620(6)
_cell_length_c                   19.5672(7)
_cell_measurement_temperature    223(2)
_cell_volume                     4736.6(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.144
_refine_diff_density_rms         0.101
_cod_database_code               4021017
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
O1 O 0.15275(12) 0.14204(12) 0.25661(9) 0.0402(4) Uani 1 1 d . . .
O2 O -0.04614(11) -0.09027(12) 0.25625(9) 0.0401(4) Uani 1 1 d . . .
O3 O 0.10603(11) -0.21764(10) 0.18202(9) 0.0363(4) Uani 1 1 d . . .
O4 O 0.29292(11) -0.20211(11) 0.06501(8) 0.0352(4) Uani 1 1 d . . .
O5 O 0.40690(11) 0.08180(12) 0.10387(8) 0.0367(4) Uani 1 1 d . . .
O6 O 0.35083(11) 0.26629(11) 0.15924(8) 0.0361(4) Uani 1 1 d . . .
O7 O 0.55541(16) 0.70197(16) 0.01906(12) 0.0663(6) Uani 1 1 d . . .
O8 O 0.3190(3) 0.5146(4) -0.0442(3) 0.179(2) Uani 1 1 d . . .
O9 O 0.4552(3) 0.5432(2) -0.05655(16) 0.1063(11) Uani 1 1 d . . .
O10 O 0.6277(2) 0.83713(16) 0.12025(14) 0.0789(7) Uani 1 1 d . . .
O11 O 0.6364(2) 0.7884(2) 0.21961(16) 0.0956(9) Uani 1 1 d . . .
O12 O 0.2628(2) 0.48125(18) 0.19366(17) 0.0840(9) Uani 1 1 d . . .
O13 O 0.3624(2) 0.5686(2) 0.27437(18) 0.1011(10) Uani 1 1 d . . .
N1 N 0.10822(13) 0.04064(14) 0.13129(10) 0.0359(4) Uani 1 1 d . . .
N2 N 0.12783(13) -0.08651(13) 0.08927(10) 0.0349(4) Uani 1 1 d . . .
N3 N 0.22804(13) 0.05428(13) 0.06837(10) 0.0344(4) Uani 1 1 d . . .
N4 N 0.60134(18) 0.78035(18) 0.15954(15) 0.0564(6) Uani 1 1 d . . .
N5 N 0.3359(2) 0.5425(2) 0.2137(2) 0.0718(9) Uani 1 1 d . . .
N6 N 0.3986(2) 0.5462(2) -0.02212(18) 0.0744(8) Uani 1 1 d . . .
N7 N 0.7380(3) 0.6345(3) 0.2431(3) 0.1301(18) Uani 1 1 d . . .
N8 N 0.7798(5) 0.4189(4) 0.2277(4) 0.168(3) Uani 1 1 d . . .
N9 N 0.9243(4) 0.3830(4) 0.0101(3) 0.147(2) Uani 1 1 d . . .
N10 N 0.8541(3) 0.7067(4) -0.0100(3) 0.1324(19) Uani 1 1 d . . .
N11 N 0.2703(4) -0.0289(4) 0.1972(3) 0.0582(13) Uiso 0.50 1 d P . .
N12 N 0.2850(3) 0.0659(3) 0.2099(2) 0.0468(10) Uiso 0.50 1 d P . .
C1 C 0.16807(16) 0.18734(16) 0.32123(12) 0.0357(5) Uani 1 1 d . . .
C2 C 0.24112(17) 0.26713(17) 0.33804(13) 0.0378(5) Uani 1 1 d . . .
C3 C 0.25974(18) 0.30522(17) 0.40586(14) 0.0422(6) Uani 1 1 d . . .
H3 H 0.3136 0.3660 0.4199 0.051 Uiso 1 1 d R . .
C4 C 0.20906(18) 0.26538(18) 0.45708(14) 0.0431(6) Uani 1 1 d . . .
C5 C 0.13404(18) 0.18785(18) 0.43697(14) 0.0431(6) Uani 1 1 d . . .
H5 H 0.0939 0.1611 0.4705 0.052 Uiso 1 1 d R . .
C6 C 0.11193(17) 0.14755(17) 0.37004(13) 0.0382(5) Uani 1 1 d . . .
C7 C 0.09513(18) 0.16064(19) 0.20288(14) 0.0436(6) Uani 1 1 d . . .
H7A H 0.1329 0.2142 0.1808 0.052 Uiso 1 1 d R . .
H7B H 0.0544 0.1824 0.2260 0.052 Uiso 1 1 d R . .
C8 C 0.04566(17) 0.07800(19) 0.15454(13) 0.0419(6) Uani 1 1 d . . .
H8A H 0.0174 0.0993 0.1167 0.050 Uiso 1 1 d R . .
H8B H -0.0003 0.0319 0.1789 0.050 Uiso 1 1 d R . .
C9 C 0.2329(2) 0.3041(2) 0.53268(15) 0.0530(7) Uani 1 1 d . . .
C10 C 0.2308(5) 0.2321(3) 0.5798(2) 0.127(2) Uani 1 1 d . . .
H10A H 0.2438 0.2559 0.6271 0.153 Uiso 1 1 d R . .
H10B H 0.2756 0.2096 0.5700 0.153 Uiso 1 1 d R . .
H10C H 0.1717 0.1855 0.5718 0.153 Uiso 1 1 d R . .
C11 C 0.1642(3) 0.3401(3) 0.5506(2) 0.0943(14) Uani 1 1 d . . .
H11A H 0.1793 0.3637 0.5980 0.113 Uiso 1 1 d R . .
H11B H 0.1050 0.2936 0.5438 0.113 Uiso 1 1 d R . .
H11C H 0.1641 0.3857 0.5214 0.113 Uiso 1 1 d R . .
C12 C 0.3259(3) 0.3767(4) 0.5468(2) 0.131(3) Uani 1 1 d . . .
H12A H 0.3279 0.4238 0.5186 0.157 Uiso 1 1 d R . .
H12B H 0.3703 0.3540 0.5361 0.157 Uiso 1 1 d R . .
H12C H 0.3388 0.3984 0.5946 0.157 Uiso 1 1 d R . .
C13 C 0.02915(17) 0.06319(17) 0.35069(14) 0.0418(6) Uani 1 1 d . . .
H13A H 0.0020 0.0541 0.2963 0.050 Uiso 1 1 d R . .
H13B H -0.0160 0.0641 0.3752 0.050 Uiso 1 1 d R . .
C14 C 0.04379(15) -0.02091(17) 0.36515(13) 0.0366(5) Uani 1 1 d . . .
C15 C 0.09393(17) -0.02737(18) 0.42686(13) 0.0405(6) Uani 1 1 d . . .
H15 H 0.1230 0.0253 0.4588 0.049 Uiso 1 1 d R . .
C16 C 0.10733(17) -0.10382(18) 0.44100(13) 0.0399(5) Uani 1 1 d . . .
C17 C 0.06989(17) -0.17487(17) 0.39092(13) 0.0400(5) Uani 1 1 d . . .
H17 H 0.0785 -0.2321 0.3993 0.048 Uiso 1 1 d R . .
C18 C 0.01827(16) -0.17231(17) 0.32961(12) 0.0368(5) Uani 1 1 d . . .
C19 C 0.00472(15) -0.09496(16) 0.31793(12) 0.0348(5) Uani 1 1 d . . .
C20 C -0.14151(18) -0.1183(2) 0.25980(17) 0.0514(7) Uani 1 1 d . . .
H20A H -0.1661 -0.1799 0.2665 0.062 Uiso 1 1 d R . .
H20B H -0.1718 -0.1083 0.2175 0.062 Uiso 1 1 d R . .
H20C H -0.1505 -0.0854 0.2978 0.062 Uiso 1 1 d R . .
C21 C 0.16269(19) -0.1118(2) 0.50851(14) 0.0472(6) Uani 1 1 d . . .
C22 C 0.2475(2) -0.1251(3) 0.49136(19) 0.0698(10) Uani 1 1 d . . .
H22A H 0.2297 -0.1776 0.4609 0.084 Uiso 1 1 d R . .
H22B H 0.2822 -0.1306 0.5332 0.084 Uiso 1 1 d R . .
H22C H 0.2840 -0.0755 0.4693 0.084 Uiso 1 1 d R . .
C23 C 0.1052(2) -0.1907(2) 0.54408(16) 0.0609(8) Uani 1 1 d . . .
H23A H 0.0519 -0.1824 0.5548 0.073 Uiso 1 1 d R . .
H23B H 0.1400 -0.1960 0.5859 0.073 Uiso 1 1 d R . .
H23C H 0.0874 -0.2434 0.5138 0.073 Uiso 1 1 d R . .
C24 C 0.1944(2) -0.0291(2) 0.55849(16) 0.0600(8) Uani 1 1 d . . .
H24A H 0.2365 0.0194 0.5388 0.072 Uiso 1 1 d R . .
H24B H 0.2236 -0.0390 0.6013 0.072 Uiso 1 1 d R . .
H24C H 0.1428 -0.0159 0.5668 0.072 Uiso 1 1 d R . .
C25 C -0.02548(17) -0.25214(17) 0.27758(14) 0.0408(6) Uani 1 1 d . . .
H25A H -0.0371 -0.2305 0.2331 0.049 Uiso 1 1 d R . .
H25B H -0.0833 -0.2884 0.2939 0.049 Uiso 1 1 d R . .
C26 C 0.03145(16) -0.30603(16) 0.26996(12) 0.0358(5) Uani 1 1 d . . .
C27 C 0.02350(17) -0.37579(17) 0.31063(13) 0.0414(6) Uani 1 1 d . . .
H27 H -0.0241 -0.3893 0.3472 0.050 Uiso 1 1 d R . .
C28 C 0.07531(18) -0.42648(17) 0.30653(13) 0.0415(6) Uani 1 1 d . . .
C29 C 0.13609(17) -0.40628(16) 0.25825(13) 0.0377(5) Uani 1 1 d . . .
H29 H 0.1784 -0.4385 0.2558 0.045 Uiso 1 1 d R . .
C30 C 0.14530(15) -0.33820(15) 0.21571(12) 0.0344(5) Uani 1 1 d . . .
C31 C 0.09321(15) -0.28794(15) 0.22278(12) 0.0326(5) Uani 1 1 d . . .
C32 C 0.04357(17) -0.23839(18) 0.11873(13) 0.0420(6) Uani 1 1 d . . .
H32A H -0.0162 -0.2328 0.1281 0.050 Uiso 1 1 d R . .
H32B H 0.0264 -0.3064 0.0997 0.050 Uiso 1 1 d R . .
C33 C 0.08804(18) -0.18024(17) 0.06506(13) 0.0409(6) Uani 1 1 d . . .
H33A H 0.0394 -0.1921 0.0197 0.049 Uiso 1 1 d R . .
H33B H 0.1396 -0.1989 0.0492 0.049 Uiso 1 1 d R . .
C34 C 0.0701(2) -0.4997(2) 0.35410(17) 0.0616(8) Uani 1 1 d . . .
C35 C 0.1564(6) -0.4691(6) 0.4024(5) 0.250(7) Uani 1 1 d . . .
H35A H 0.1475 -0.4516 0.4473 0.300 Uiso 1 1 d R . .
H35B H 0.2008 -0.4202 0.3848 0.300 Uiso 1 1 d R . .
H35C H 0.1775 -0.5165 0.4056 0.300 Uiso 1 1 d R . .
C36 C 0.0634(6) -0.5818(3) 0.3124(4) 0.156(3) Uani 1 1 d . . .
H36A H 0.1161 -0.5691 0.2896 0.188 Uiso 1 1 d R . .
H36B H 0.0099 -0.6008 0.2784 0.188 Uiso 1 1 d R . .
H36C H 0.0595 -0.6275 0.3424 0.188 Uiso 1 1 d R . .
C37 C -0.0112(5) -0.5261(5) 0.3897(4) 0.166(3) Uani 1 1 d . . .
H37A H -0.0201 -0.5809 0.4093 0.199 Uiso 1 1 d R . .
H37B H -0.0636 -0.5328 0.3571 0.199 Uiso 1 1 d R . .
H37C H -0.0028 -0.4815 0.4259 0.199 Uiso 1 1 d R . .
C38 C 0.20963(16) -0.32005(16) 0.16270(13) 0.0370(5) Uani 1 1 d . . .
H38A H 0.1777 -0.3111 0.1173 0.044 Uiso 1 1 d R . .
H38B H 0.2250 -0.3732 0.1529 0.044 Uiso 1 1 d R . .
C39 C 0.29882(15) -0.24138(15) 0.18228(12) 0.0334(5) Uani 1 1 d . . .
C40 C 0.34432(17) -0.22299(17) 0.24953(13) 0.0388(5) Uani 1 1 d . . .
H40 H 0.3161 -0.2582 0.2861 0.047 Uiso 1 1 d R . .
C41 C 0.42802(17) -0.15364(18) 0.26794(13) 0.0392(5) Uani 1 1 d . . .
C42 C 0.46557(16) -0.10220(17) 0.21613(13) 0.0375(5) Uani 1 1 d . . .
H42 H 0.5270 -0.0543 0.2256 0.045 Uiso 1 1 d R . .
C43 C 0.42237(15) -0.11776(15) 0.14805(12) 0.0325(5) Uani 1 1 d . . .
C44 C 0.33856(15) -0.18809(15) 0.13174(12) 0.0309(5) Uani 1 1 d . . .
C45 C 0.3144(2) -0.2595(2) 0.01999(14) 0.0514(7) Uani 1 1 d . . .
H45A H 0.3785 -0.2354 0.0178 0.062 Uiso 1 1 d R . .
H45B H 0.2816 -0.2650 -0.0254 0.062 Uiso 1 1 d R . .
H45C H 0.2979 -0.3163 0.0374 0.062 Uiso 1 1 d R . .
C46 C 0.47753(19) -0.1350(2) 0.34272(14) 0.0528(7) Uani 1 1 d . . .
C47 C 0.5558(5) -0.0481(5) 0.3544(3) 0.178(4) Uani 1 1 d . . .
H47A H 0.5873 -0.0415 0.4005 0.213 Uiso 1 1 d R . .
H47B H 0.5349 -0.0010 0.3483 0.213 Uiso 1 1 d R . .
H47C H 0.5963 -0.0467 0.3217 0.213 Uiso 1 1 d R . .
C48 C 0.5119(5) -0.2057(5) 0.3600(2) 0.143(3) Uani 1 1 d . . .
H48A H 0.5616 -0.2003 0.3351 0.172 Uiso 1 1 d R . .
H48B H 0.4638 -0.2622 0.3472 0.172 Uiso 1 1 d R . .
H48C H 0.5323 -0.1999 0.4087 0.172 Uiso 1 1 d R . .
C49 C 0.4123(3) -0.1342(4) 0.3922(2) 0.1063(17) Uani 1 1 d . . .
H49A H 0.4449 -0.1149 0.4380 0.128 Uiso 1 1 d R . .
H49B H 0.3675 -0.1927 0.3917 0.128 Uiso 1 1 d R . .
H49C H 0.3827 -0.0952 0.3782 0.128 Uiso 1 1 d R . .
C50 C 0.46452(17) -0.06296(16) 0.09093(13) 0.0371(5) Uani 1 1 d . . .
H50A H 0.5018 -0.0927 0.0679 0.044 Uiso 1 1 d R . .
H50B H 0.4138 -0.0610 0.0547 0.044 Uiso 1 1 d R . .
C51 C 0.52897(16) 0.02947(15) 0.11554(12) 0.0335(5) Uani 1 1 d . . .
C52 C 0.62113(16) 0.04774(16) 0.13608(12) 0.0349(5) Uani 1 1 d . . .
H52 H 0.6449 -0.0031 0.1357 0.042 Uiso 1 1 d R . .
C53 C 0.68289(16) 0.13137(16) 0.16087(12) 0.0351(5) Uani 1 1 d . . .
C54 C 0.65015(16) 0.19860(16) 0.16288(12) 0.0348(5) Uani 1 1 d . . .
H54 H 0.6967 0.2605 0.1818 0.042 Uiso 1 1 d R . .
C55 C 0.55892(15) 0.18369(15) 0.14327(12) 0.0327(5) Uani 1 1 d . . .
C56 C 0.49919(15) 0.09856(16) 0.12024(11) 0.0320(5) Uani 1 1 d . . .
C57 C 0.37862(16) 0.08816(18) 0.03212(12) 0.0382(5) Uani 1 1 d . . .
H57A H 0.3626 0.0274 0.0024 0.046 Uiso 1 1 d R . .
H57B H 0.4255 0.1318 0.0113 0.046 Uiso 1 1 d R . .
C58 C 0.29443(16) 0.10948(17) 0.02687(13) 0.0388(5) Uani 1 1 d . . .
H58A H 0.2641 0.0991 -0.0251 0.047 Uiso 1 1 d R . .
H58B H 0.3168 0.1784 0.0445 0.047 Uiso 1 1 d R . .
C59 C 0.78307(17) 0.15042(19) 0.18618(14) 0.0431(6) Uani 1 1 d . . .
C60 C 0.8075(3) 0.1923(4) 0.2594(2) 0.0910(13) Uani 1 1 d . . .
H60A H 0.8699 0.2031 0.2757 0.109 Uiso 1 1 d R . .
H60B H 0.7691 0.1529 0.2880 0.109 Uiso 1 1 d R . .
H60C H 0.7987 0.2469 0.2612 0.109 Uiso 1 1 d R . .
C61 C 0.8429(2) 0.2140(3) 0.1408(2) 0.0860(13) Uani 1 1 d . . .
H61A H 0.8360 0.2694 0.1452 0.103 Uiso 1 1 d R . .
H61B H 0.8251 0.1899 0.0935 0.103 Uiso 1 1 d R . .
H61C H 0.9052 0.2228 0.1551 0.103 Uiso 1 1 d R . .
C62 C 0.8040(3) 0.0670(3) 0.1835(3) 0.0930(14) Uani 1 1 d . . .
H62A H 0.8673 0.0816 0.1998 0.112 Uiso 1 1 d R . .
H62B H 0.7900 0.0410 0.1367 0.112 Uiso 1 1 d R . .
H62C H 0.7678 0.0259 0.2122 0.112 Uiso 1 1 d R . .
C63 C 0.52540(17) 0.25813(16) 0.14735(12) 0.0362(5) Uani 1 1 d . . .
H63A H 0.5790 0.3180 0.1425 0.043 Uiso 1 1 d R . .
H63B H 0.4761 0.2462 0.1068 0.043 Uiso 1 1 d R . .
C64 C 0.49429(16) 0.27075(15) 0.21615(12) 0.0330(5) Uani 1 1 d . . .
C65 C 0.55165(17) 0.28090(17) 0.27781(13) 0.0379(5) Uani 1 1 d . . .
H65 H 0.6108 0.2801 0.2760 0.045 Uiso 1 1 d R . .
C66 C 0.53031(18) 0.30101(17) 0.34141(13) 0.0409(6) Uani 1 1 d . . .
C67 C 0.44747(18) 0.30890(17) 0.34225(13) 0.0406(6) Uani 1 1 d . . .
H67 H 0.4362 0.3260 0.3904 0.049 Uiso 1 1 d R . .
C68 C 0.38674(16) 0.29819(15) 0.28233(12) 0.0344(5) Uani 1 1 d . . .
C69 C 0.41126(15) 0.27915(14) 0.21956(12) 0.0310(5) Uani 1 1 d . . .
C70 C 0.3611(2) 0.34503(19) 0.12664(14) 0.0463(6) Uani 1 1 d . . .
H70A H 0.3634 0.3900 0.1603 0.056 Uiso 1 1 d R . .
H70B H 0.3108 0.3340 0.0909 0.056 Uiso 1 1 d R . .
H70C H 0.4166 0.3641 0.1069 0.056 Uiso 1 1 d R . .
C71 C 0.5979(2) 0.3136(2) 0.40706(15) 0.0577(8) Uani 1 1 d . . .
C72 C 0.5677(4) 0.3451(4) 0.47033(19) 0.1016(16) Uani 1 1 d . . .
H72A H 0.5549 0.3963 0.4605 0.122 Uiso 1 1 d R . .
H72B H 0.6156 0.3599 0.5087 0.122 Uiso 1 1 d R . .
H72C H 0.5141 0.2998 0.4816 0.122 Uiso 1 1 d R . .
C73 C 0.6077(5) 0.2283(4) 0.4194(3) 0.142(3) Uani 1 1 d . . .
H73A H 0.5502 0.1851 0.4265 0.171 Uiso 1 1 d R . .
H73B H 0.6517 0.2362 0.4596 0.171 Uiso 1 1 d R . .
H73C H 0.6276 0.2088 0.3799 0.171 Uiso 1 1 d R . .
C74 C 0.6891(3) 0.3828(5) 0.3987(3) 0.136(3) Uani 1 1 d . . .
H74A H 0.7096 0.3661 0.3583 0.163 Uiso 1 1 d R . .
H74B H 0.7328 0.3888 0.4386 0.163 Uiso 1 1 d R . .
H74C H 0.6823 0.4378 0.3934 0.163 Uiso 1 1 d R . .
C75 C 0.29913(18) 0.31356(18) 0.28446(14) 0.0414(6) Uani 1 1 d . . .
H75A H 0.3159 0.3846 0.2950 0.050 Uiso 1 1 d R . .
H75B H 0.2605 0.2941 0.2377 0.050 Uiso 1 1 d R . .
C76 C 0.06087(16) -0.05090(17) 0.10359(13) 0.0374(5) Uani 1 1 d . . .
H76A H 0.0237 -0.0874 0.1390 0.045 Uiso 1 1 d R . .
H76B H 0.0181 -0.0525 0.0589 0.045 Uiso 1 1 d R . .
C77 C 0.18239(16) -0.03600(16) 0.03956(12) 0.0354(5) Uani 1 1 d . . .
H77A H 0.1401 -0.0396 -0.0076 0.043 Uiso 1 1 d R . .
H77B H 0.2279 -0.0667 0.0295 0.043 Uiso 1 1 d R . .
C78 C 0.16146(16) 0.09149(17) 0.08125(13) 0.0378(5) Uani 1 1 d . . .
H78A H 0.1227 0.0884 0.0360 0.045 Uiso 1 1 d R . .
H78B H 0.1969 0.1555 0.1010 0.045 Uiso 1 1 d R . .
C79 C 0.5070(2) 0.66720(19) 0.06286(16) 0.0496(7) Uani 1 1 d . . .
C80 C 0.5235(2) 0.70000(19) 0.13518(16) 0.0478(6) Uani 1 1 d . . .
C81 C 0.4702(2) 0.6596(2) 0.18364(17) 0.0542(7) Uani 1 1 d . . .
H81 H 0.4873 0.6841 0.2309 0.065 Uiso 1 1 d R . .
C82 C 0.3929(2) 0.5847(2) 0.16310(18) 0.0560(8) Uani 1 1 d . . .
C83 C 0.3692(2) 0.5494(2) 0.09519(19) 0.0570(8) Uani 1 1 d . . .
H83 H 0.3139 0.4989 0.0819 0.068 Uiso 1 1 d R . .
C84 C 0.4250(2) 0.5876(2) 0.04829(17) 0.0529(7) Uani 1 1 d . . .
C85 C 0.6711(3) 0.5780(3) 0.2410(2) 0.0745(10) Uani 1 1 d . . .
C86 C 0.5857(3) 0.5076(3) 0.2375(3) 0.0943(14) Uani 1 1 d . . .
H86A H 0.5521 0.5206 0.2708 0.113 Uiso 1 1 d R . .
H86B H 0.5949 0.4546 0.2474 0.113 Uiso 1 1 d R . .
H86C H 0.5523 0.4998 0.1920 0.113 Uiso 1 1 d R . .
C87 C 0.8192(3) 0.4664(3) 0.1918(3) 0.1011(16) Uani 1 1 d . . .
C88 C 0.8704(4) 0.5250(4) 0.1468(3) 0.1103(17) Uani 1 1 d . . .
H88A H 0.9340 0.5432 0.1636 0.132 Uiso 1 1 d R . .
H88B H 0.8545 0.5757 0.1455 0.132 Uiso 1 1 d R . .
H88C H 0.8577 0.4960 0.1011 0.132 Uiso 1 1 d R . .
C89 C 0.9889(4) 0.4045(3) 0.0476(3) 0.1080(17) Uani 1 1 d . . .
C90 C 1.0687(5) 0.4323(6) 0.0945(4) 0.174(4) Uani 1 1 d . . .
H90A H 1.1198 0.4557 0.0700 0.209 Uiso 1 1 d R . .
H90B H 1.0723 0.3832 0.1180 0.209 Uiso 1 1 d R . .
H90C H 1.0693 0.4770 0.1277 0.209 Uiso 1 1 d R . .
C91 C 0.8137(3) 0.7106(3) 0.0327(3) 0.0896(14) Uani 1 1 d . . .
C92 C 0.7627(4) 0.7165(5) 0.0840(3) 0.127(2) Uani 1 1 d . . .
H92A H 0.6999 0.6982 0.0646 0.152 Uiso 1 1 d R . .
H92B H 0.7847 0.7763 0.1037 0.152 Uiso 1 1 d R . .
H92C H 0.7687 0.6792 0.1192 0.152 Uiso 1 1 d R . .
C93 C 0.3252(3) 0.0762(3) 0.3741(3) 0.0970(14) Uiso 1 1 d . . .
C94 C 0.2627(4) -0.0117(4) 0.3158(4) 0.0576(15) Uiso 0.50 1 d P . .
C95 C 0.3414(6) 0.0637(6) 0.3056(5) 0.079(2) Uiso 0.50 1 d P . .
C96 C 0.2579(6) -0.0053(6) 0.2677(5) 0.081(2) Uiso 0.50 1 d P . .
C97 C 0.2896(5) -0.0126(5) 0.2420(4) 0.0613(16) Uiso 0.50 1 d P . .
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
O1 C1 1.391(3) . ?
O1 C7 1.434(3) . ?
O2 C19 1.395(3) . ?
O2 C20 1.434(3) . ?
O3 C31 1.394(3) . ?
O3 C32 1.439(3) . ?
O4 C44 1.384(3) . ?
O4 C45 1.430(3) . ?
O5 C56 1.394(3) . ?
O5 C57 1.443(3) . ?
O6 C69 1.390(3) . ?
O6 C70 1.427(3) . ?
O7 C79 1.235(3) . ?
O8 N6 1.200(5) . ?
O9 N6 1.208(4) . ?
O10 N4 1.215(3) . ?
O11 N4 1.221(4) . ?
O12 N5 1.232(4) . ?
O13 N5 1.217(5) . ?
N1 C78 1.453(3) . ?
N1 C76 1.458(3) . ?
N1 C8 1.465(3) . ?
N2 C76 1.452(3) . ?
N2 C77 1.456(3) . ?
N2 C33 1.466(3) . ?
N3 C77 1.445(3) . ?
N3 C78 1.457(3) . ?
N3 C58 1.467(3) . ?
N4 C80 1.452(4) . ?
N5 C82 1.445(4) . ?
N6 C84 1.456(5) . ?
N7 C85 1.121(5) . ?
N8 C87 1.130(7) . ?
N9 C89 1.124(7) . ?
N10 C91 1.132(7) . ?
N11 C97 0.890(8) . ?
N11 C96 1.477(12) . ?
N11 N12 1.494(7) . ?
N12 C97 1.479(8) . ?
N12 C96 1.635(11) . ?
C1 C2 1.389(4) . ?
C1 C6 1.400(3) . ?
C2 C3 1.396(4) . ?
C2 C75 1.519(3) . ?
C3 C4 1.392(4) . ?
C3 H3 1.0472 . ?
C4 C5 1.389(4) . ?
C4 C9 1.534(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9742 . ?
C6 C13 1.514(4) . ?
C7 C8 1.514(4) . ?
C7 H7A 1.0100 . ?
C7 H7B 0.9970 . ?
C8 H8A 0.9667 . ?
C8 H8B 1.0178 . ?
C9 C11 1.503(5) . ?
C9 C12 1.506(5) . ?
C9 C10 1.519(6) . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9599 . ?
C13 C14 1.519(4) . ?
C13 H13A 1.0836 . ?
C13 H13B 0.9186 . ?
C14 C19 1.393(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9733 . ?
C16 C17 1.392(4) . ?
C16 C21 1.540(4) . ?
C17 C18 1.385(3) . ?
C17 H17 1.0187 . ?
C18 C19 1.392(4) . ?
C18 C25 1.516(4) . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9599 . ?
C20 H20C 0.9601 . ?
C21 C24 1.528(4) . ?
C21 C22 1.529(4) . ?
C21 C23 1.530(4) . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9602 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.508(3) . ?
C25 H25A 0.9753 . ?
C25 H25B 0.9944 . ?
C26 C31 1.393(3) . ?
C26 C27 1.396(4) . ?
C27 C28 1.388(4) . ?
C27 H27 1.0765 . ?
C28 C29 1.398(4) . ?
C28 C34 1.533(4) . ?
C29 C30 1.394(3) . ?
C29 H29 1.0099 . ?
C30 C31 1.393(3) . ?
C30 C38 1.509(3) . ?
C32 C33 1.506(3) . ?
C32 H32A 1.0335 . ?
C32 H32B 1.0874 . ?
C33 H33A 1.0687 . ?
C33 H33B 1.0587 . ?
C34 C37 1.480(6) . ?
C34 C35 1.480(7) . ?
C34 C36 1.515(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9601 . ?
C38 C39 1.521(3) . ?
C38 H38A 1.0153 . ?
C38 H38B 1.0112 . ?
C39 C40 1.390(3) . ?
C39 C44 1.395(3) . ?
C40 C41 1.393(4) . ?
C40 H40 0.9810 . ?
C41 C42 1.390(3) . ?
C41 C46 1.540(4) . ?
C42 C43 1.393(3) . ?
C42 H42 0.9947 . ?
C43 C44 1.397(3) . ?
C43 C50 1.522(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.494(6) . ?
C46 C48 1.496(6) . ?
C46 C49 1.511(5) . ?
C47 H47A 0.9601 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9599 . ?
C48 H48A 0.9598 . ?
C48 H48B 0.9599 . ?
C48 H48C 0.9601 . ?
C49 H49A 0.9599 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9602 . ?
C50 C51 1.505(3) . ?
C50 H50A 1.0339 . ?
C50 H50B 1.0239 . ?
C51 C56 1.393(3) . ?
C51 C52 1.397(3) . ?
C52 C53 1.388(3) . ?
C52 H52 1.0417 . ?
C53 C54 1.393(3) . ?
C53 C59 1.532(3) . ?
C54 C55 1.392(3) . ?
C54 H54 1.0333 . ?
C55 C56 1.389(3) . ?
C55 C63 1.515(3) . ?
C57 C58 1.511(3) . ?
C57 H57A 1.0656 . ?
C57 H57B 0.9682 . ?
C58 H58A 1.0521 . ?
C58 H58B 1.0823 . ?
C59 C60 1.508(5) . ?
C59 C61 1.524(5) . ?
C59 C62 1.533(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9599 . ?
C61 H61B 0.9599 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9599 . ?
C62 H62C 0.9600 . ?
C63 C64 1.524(3) . ?
C63 H63A 1.0542 . ?
C63 H63B 1.0075 . ?
C64 C65 1.391(3) . ?
C64 C69 1.399(3) . ?
C65 C66 1.390(4) . ?
C65 H65 0.9581 . ?
C66 C67 1.385(4) . ?
C66 C71 1.532(4) . ?
C67 C68 1.392(4) . ?
C67 H67 1.0297 . ?
C68 C69 1.394(3) . ?
C68 C75 1.523(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9601 . ?
C71 C73 1.495(6) . ?
C71 C74 1.512(6) . ?
C71 C72 1.524(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9601 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9599 . ?
C74 H74B 0.9602 . ?
C74 H74C 0.9599 . ?
C75 H75A 1.1020 . ?
C75 H75B 1.0083 . ?
C76 H76A 1.0276 . ?
C76 H76B 1.0388 . ?
C77 H77A 1.0626 . ?
C77 H77B 1.0639 . ?
C78 H78A 1.0073 . ?
C78 H78B 1.0248 . ?
C79 C80 1.453(4) . ?
C79 C84 1.455(4) . ?
C80 C81 1.373(4) . ?
C81 C82 1.384(5) . ?
C81 H81 0.9599 . ?
C82 C83 1.381(5) . ?
C83 C84 1.362(4) . ?
C83 H83 0.9601 . ?
C85 C86 1.415(6) . ?
C86 H86A 0.9601 . ?
C86 H86B 0.9598 . ?
C86 H86C 0.9600 . ?
C87 C88 1.422(8) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9599 . ?
C89 C90 1.393(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9601 . ?
C90 H90C 0.9600 . ?
C91 C92 1.391(8) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9599 . ?
C93 C95 1.419(10) . ?
C93 C94 1.709(9) . ?
C94 C96 0.948(10) . ?
C94 C95 1.442(11) . ?
C94 C97 1.557(11) . ?
C95 C96 1.482(12) . ?
C95 C97 1.635(12) . ?
C96 C97 0.794(10) . ?
