#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178758 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101227.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_4101227
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060502y
_journal_year                    2006
_chemical_formula_sum            'C104 H116 B K N4 O6'
_chemical_formula_weight         1567.92
_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                 100.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3846(16)
_cell_length_b                   20.739(2)
_cell_length_c                   30.895(4)
_cell_measurement_temperature    100(2)
_cell_volume                     9057.0(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.150
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101227
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
K1 K 0.71460(3) 0.255824(18) 0.005069(12) 0.02868(9) Uani 1 1 d . . .
O1 O 0.75666(9) 0.39042(6) 0.03020(4) 0.0280(3) Uani 1 1 d . . .
O2 O 0.56254(8) 0.35468(6) 0.00222(4) 0.0272(2) Uani 1 1 d . . .
O3 O 0.51749(9) 0.20818(6) -0.00423(4) 0.0264(2) Uani 1 1 d . . .
O4 O 0.65721(9) 0.10784(5) 0.01486(4) 0.0261(2) Uani 1 1 d . . .
O5 O 0.86175(8) 0.16704(6) 0.03475(4) 0.0256(2) Uani 1 1 d . . .
O6 O 0.92180(8) 0.29758(6) 0.05233(4) 0.0289(3) Uani 1 1 d . . .
C1A C 0.77940(14) 0.42345(9) -0.00725(6) 0.0329(4) Uani 1 1 d . . .
H1A1 H 0.8150 0.3936 -0.0232 0.039 Uiso 1 1 calc R . .
H1A2 H 0.8216 0.4602 0.0033 0.039 Uiso 1 1 calc R . .
C2A C 0.69397(15) 0.44891(9) -0.03957(6) 0.0350(4) Uani 1 1 d . . .
H2A1 H 0.7172 0.4718 -0.0636 0.042 Uiso 1 1 calc R . .
H2A2 H 0.6611 0.4810 -0.0240 0.042 Uiso 1 1 calc R . .
C3A C 0.62166(14) 0.39837(10) -0.06022(6) 0.0351(4) Uani 1 1 d . . .
H3A1 H 0.5988 0.4101 -0.0914 0.042 Uiso 1 1 calc R . .
H3A2 H 0.6543 0.3563 -0.0599 0.042 Uiso 1 1 calc R . .
C4A C 0.53681(14) 0.39005(9) -0.03827(6) 0.0338(4) Uani 1 1 d . . .
H4A1 H 0.5119 0.4329 -0.0321 0.041 Uiso 1 1 calc R . .
H4A2 H 0.4863 0.3666 -0.0583 0.041 Uiso 1 1 calc R . .
C5A C 0.47991(14) 0.20148(9) -0.05052(6) 0.0316(4) Uani 1 1 d . . .
H5A1 H 0.5078 0.2354 -0.0667 0.038 Uiso 1 1 calc R . .
H5A2 H 0.4107 0.2088 -0.0555 0.038 Uiso 1 1 calc R . .
C6A C 0.49843(14) 0.13608(10) -0.06974(6) 0.0355(4) Uani 1 1 d . . .
H6A1 H 0.4719 0.1368 -0.1017 0.043 Uiso 1 1 calc R . .
H6A2 H 0.4633 0.1030 -0.0562 0.043 Uiso 1 1 calc R . .
C7A C 0.60221(14) 0.11494(9) -0.06368(6) 0.0329(4) Uani 1 1 d . . .
H7A1 H 0.6117 0.0928 -0.0909 0.040 Uiso 1 1 calc R . .
H7A2 H 0.6423 0.1541 -0.0604 0.040 Uiso 1 1 calc R . .
C8A C 0.63688(15) 0.07067(9) -0.02486(6) 0.0328(4) Uani 1 1 d . . .
H8A1 H 0.5878 0.0381 -0.0224 0.039 Uiso 1 1 calc R . .
H8A2 H 0.6946 0.0478 -0.0295 0.039 Uiso 1 1 calc R . .
C9A C 0.90169(14) 0.14951(9) -0.00296(6) 0.0321(4) Uani 1 1 d . . .
H9A1 H 0.8512 0.1518 -0.0295 0.039 Uiso 1 1 calc R . .
H9A2 H 0.9232 0.1041 0.0005 0.039 Uiso 1 1 calc R . .
C10A C 0.98418(14) 0.19089(10) -0.01069(6) 0.0357(4) Uani 1 1 d . . .
H10A H 1.0052 0.1748 -0.0375 0.043 Uiso 1 1 calc R . .
H10B H 1.0372 0.1844 0.0144 0.043 Uiso 1 1 calc R . .
C11A C 0.96620(14) 0.26342(10) -0.01616(6) 0.0362(4) Uani 1 1 d . . .
H11A H 1.0023 0.2799 -0.0382 0.043 Uiso 1 1 calc R . .
H11B H 0.8982 0.2701 -0.0283 0.043 Uiso 1 1 calc R . .
C12A C 0.99217(14) 0.30314(11) 0.02526(7) 0.0402(5) Uani 1 1 d . . .
H12A H 1.0539 0.2884 0.0420 0.048 Uiso 1 1 calc R . .
H12B H 0.9987 0.3489 0.0173 0.048 Uiso 1 1 calc R . .
C1 C 0.69317(11) 0.31807(7) 0.09295(5) 0.0208(3) Uani 1 1 d . . .
C2 C 0.61019(11) 0.28190(7) 0.08061(5) 0.0202(3) Uani 1 1 d . . .
C3 C 0.61473(11) 0.21407(7) 0.08073(5) 0.0203(3) Uani 1 1 d . . .
C4 C 0.70244(11) 0.18279(7) 0.09145(5) 0.0201(3) Uani 1 1 d . . .
C5 C 0.78611(11) 0.21905(7) 0.10239(5) 0.0203(3) Uani 1 1 d . . .
C6 C 0.78102(11) 0.28674(7) 0.10389(5) 0.0203(3) Uani 1 1 d . . .
C11 C 0.72244(12) 0.42584(8) 0.06142(5) 0.0249(3) Uani 1 1 d . . .
C12 C 0.68772(11) 0.39006(7) 0.09330(5) 0.0221(3) Uani 1 1 d . . .
C13 C 0.64652(12) 0.42194(8) 0.12452(5) 0.0250(3) Uani 1 1 d . . .
H13 H 0.6219 0.3973 0.1458 0.030 Uiso 1 1 calc R . .
C14 C 0.64021(12) 0.48917(8) 0.12556(6) 0.0273(3) Uani 1 1 d . . .
C15 C 0.67915(14) 0.52350(8) 0.09486(6) 0.0308(4) Uani 1 1 d . . .
H15 H 0.6783 0.5693 0.0957 0.037 Uiso 1 1 calc R . .
C16 C 0.71954(13) 0.49291(8) 0.06274(6) 0.0299(4) Uani 1 1 d . . .
H16 H 0.7450 0.5177 0.0418 0.036 Uiso 1 1 calc R . .
C17 C 0.59488(15) 0.52426(9) 0.15950(6) 0.0357(4) Uani 1 1 d . . .
H17 H 0.5738 0.5673 0.1468 0.043 Uiso 1 1 calc R . .
C18 C 0.6665(2) 0.53631(15) 0.20133(8) 0.0624(7) Uani 1 1 d . . .
H18A H 0.6909 0.4950 0.2140 0.094 Uiso 1 1 calc R . .
H18B H 0.6360 0.5595 0.2225 0.094 Uiso 1 1 calc R . .
H18C H 0.7189 0.5622 0.1944 0.094 Uiso 1 1 calc R . .
C19 C 0.50786(19) 0.48993(12) 0.16938(10) 0.0597(7) Uani 1 1 d . . .
H19A H 0.4650 0.4797 0.1417 0.090 Uiso 1 1 calc R . .
H19B H 0.4753 0.5180 0.1873 0.090 Uiso 1 1 calc R . .
H19C H 0.5271 0.4500 0.1855 0.090 Uiso 1 1 calc R . .
C21 C 0.49363(12) 0.34962(8) 0.02764(6) 0.0257(3) Uani 1 1 d . . .
C22 C 0.51658(11) 0.31464(7) 0.06718(5) 0.0226(3) Uani 1 1 d . . .
C23 C 0.44860(12) 0.30809(8) 0.09339(6) 0.0267(3) Uani 1 1 d . . .
H23 H 0.4639 0.2844 0.1201 0.032 Uiso 1 1 calc R . .
C24 C 0.35835(12) 0.33517(9) 0.08193(6) 0.0311(4) Uani 1 1 d . . .
C25 C 0.33811(13) 0.36956(9) 0.04295(7) 0.0343(4) Uani 1 1 d . . .
H25 H 0.2773 0.3884 0.0345 0.041 Uiso 1 1 calc R . .
C26 C 0.40424(13) 0.37722(9) 0.01590(6) 0.0322(4) Uani 1 1 d . . .
H26 H 0.3886 0.4013 -0.0106 0.039 Uiso 1 1 calc R . .
C27 C 0.28214(14) 0.32310(11) 0.10905(7) 0.0400(5) Uani 1 1 d . . .
H27 H 0.2307 0.3553 0.0995 0.048 Uiso 1 1 calc R . .
C28 C 0.3153(2) 0.3318(2) 0.15744(10) 0.0831(11) Uani 1 1 d . . .
H28A H 0.3634 0.2993 0.1683 0.125 Uiso 1 1 calc R . .
H28B H 0.2617 0.3269 0.1726 0.125 Uiso 1 1 calc R . .
H28C H 0.3426 0.3750 0.1631 0.125 Uiso 1 1 calc R . .
C29 C 0.23979(18) 0.25636(12) 0.09823(10) 0.0565(6) Uani 1 1 d . . .
H29A H 0.2881 0.2235 0.1079 0.085 Uiso 1 1 calc R . .
H29B H 0.2175 0.2527 0.0664 0.085 Uiso 1 1 calc R . .
H29C H 0.1866 0.2500 0.1135 0.085 Uiso 1 1 calc R . .
C31 C 0.47667(12) 0.17392(8) 0.02550(5) 0.0240(3) Uani 1 1 d . . .
C32 C 0.52634(11) 0.17517(7) 0.06906(5) 0.0218(3) Uani 1 1 d . . .
C33 C 0.49384(12) 0.13922(8) 0.10087(5) 0.0244(3) Uani 1 1 d . . .
H33 H 0.5285 0.1397 0.1302 0.029 Uiso 1 1 calc R . .
C34 C 0.41123(12) 0.10214(8) 0.09106(6) 0.0264(3) Uani 1 1 d . . .
C35 C 0.36023(12) 0.10478(8) 0.04822(6) 0.0289(4) Uani 1 1 d . . .
H35 H 0.3021 0.0820 0.0411 0.035 Uiso 1 1 calc R . .
C36 C 0.39227(12) 0.14005(8) 0.01550(6) 0.0277(3) Uani 1 1 d . . .
H36 H 0.3564 0.1409 -0.0136 0.033 Uiso 1 1 calc R . .
C37 C 0.38081(14) 0.05980(9) 0.12591(6) 0.0353(4) Uani 1 1 d . . .
H37 H 0.3286 0.0312 0.1110 0.042 Uiso 1 1 calc R . .
C38 C 0.3431(2) 0.09908(14) 0.16046(9) 0.0655(8) Uani 1 1 d . . .
H38A H 0.3909 0.1305 0.1736 0.098 Uiso 1 1 calc R . .
H38B H 0.3286 0.0702 0.1834 0.098 Uiso 1 1 calc R . .
H38C H 0.2855 0.1218 0.1466 0.098 Uiso 1 1 calc R . .
C39 C 0.46178(18) 0.01683(12) 0.14825(9) 0.0542(6) Uani 1 1 d . . .
H39A H 0.4911 -0.0043 0.1258 0.081 Uiso 1 1 calc R . .
H39B H 0.4371 -0.0160 0.1660 0.081 Uiso 1 1 calc R . .
H39C H 0.5091 0.0432 0.1674 0.081 Uiso 1 1 calc R . .
C41 C 0.68451(12) 0.07417(8) 0.05337(5) 0.0235(3) Uani 1 1 d . . .
C42 C 0.70788(11) 0.11082(7) 0.09205(5) 0.0219(3) Uani 1 1 d . . .
C43 C 0.73669(12) 0.07903(8) 0.13178(5) 0.0248(3) Uani 1 1 d . . .
H43 H 0.7534 0.1040 0.1578 0.030 Uiso 1 1 calc R . .
C44 C 0.74232(13) 0.01197(8) 0.13522(6) 0.0290(4) Uani 1 1 d . . .
C45 C 0.71742(14) -0.02291(8) 0.09637(6) 0.0324(4) Uani 1 1 d . . .
H45 H 0.7197 -0.0687 0.0976 0.039 Uiso 1 1 calc R . .
C46 C 0.68923(13) 0.00717(8) 0.05583(6) 0.0294(4) Uani 1 1 d . . .
H46 H 0.6732 -0.0180 0.0298 0.035 Uiso 1 1 calc R . .
C47 C 0.77894(16) -0.01910(9) 0.17956(6) 0.0390(5) Uani 1 1 d . . .
H47 H 0.7639 0.0106 0.2028 0.047 Uiso 1 1 calc R . .
C48 C 0.7322(2) -0.08394(12) 0.18524(9) 0.0585(7) Uani 1 1 d . . .
H48A H 0.6633 -0.0787 0.1794 0.088 Uiso 1 1 calc R . .
H48B H 0.7532 -0.0994 0.2154 0.088 Uiso 1 1 calc R . .
H48C H 0.7502 -0.1152 0.1645 0.088 Uiso 1 1 calc R . .
C49 C 0.88603(18) -0.02674(12) 0.18716(8) 0.0513(6) Uani 1 1 d . . .
H49A H 0.9027 -0.0589 0.1667 0.077 Uiso 1 1 calc R . .
H49B H 0.9092 -0.0409 0.2175 0.077 Uiso 1 1 calc R . .
H49C H 0.9151 0.0147 0.1822 0.077 Uiso 1 1 calc R . .
C51 C 0.91584(12) 0.15847(8) 0.07614(5) 0.0234(3) Uani 1 1 d . . .
C52 C 0.87986(11) 0.18575(7) 0.11106(5) 0.0217(3) Uani 1 1 d . . .
C53 C 0.93282(12) 0.18146(8) 0.15345(5) 0.0258(3) Uani 1 1 d . . .
H53 H 0.9094 0.2011 0.1771 0.031 Uiso 1 1 calc R . .
C54 C 1.01956(13) 0.14914(8) 0.16238(6) 0.0289(4) Uani 1 1 d . . .
C55 C 1.05118(13) 0.12042(9) 0.12732(6) 0.0319(4) Uani 1 1 d . . .
H55 H 1.1089 0.0970 0.1327 0.038 Uiso 1 1 calc R . .
C56 C 1.00092(13) 0.12487(8) 0.08442(6) 0.0295(4) Uani 1 1 d . . .
H56 H 1.0246 0.1051 0.0609 0.035 Uiso 1 1 calc R . .
C57 C 1.08114(14) 0.14872(10) 0.20802(6) 0.0366(4) Uani 1 1 d . . .
H57 H 1.1244 0.1107 0.2093 0.044 Uiso 1 1 calc R . .
C58 C 1.02686(19) 0.14091(16) 0.24467(7) 0.0642(8) Uani 1 1 d . . .
H58A H 1.0712 0.1369 0.2727 0.096 Uiso 1 1 calc R . .
H58B H 0.9875 0.1021 0.2396 0.096 Uiso 1 1 calc R . .
H58C H 0.9864 0.1787 0.2457 0.096 Uiso 1 1 calc R . .
C59 C 1.14279(18) 0.20822(13) 0.21414(7) 0.0536(6) Uani 1 1 d . . .
H59A H 1.1029 0.2466 0.2139 0.080 Uiso 1 1 calc R . .
H59B H 1.1786 0.2111 0.1901 0.080 Uiso 1 1 calc R . .
H59C H 1.1869 0.2056 0.2424 0.080 Uiso 1 1 calc R . .
C61 C 0.94082(12) 0.32698(8) 0.09315(6) 0.0283(3) Uani 1 1 d . . .
C62 C 0.87013(12) 0.32414(7) 0.11843(6) 0.0245(3) Uani 1 1 d . . .
C63 C 0.88522(13) 0.35386(8) 0.15966(6) 0.0311(4) Uani 1 1 d . . .
H63 H 0.8365 0.3524 0.1766 0.037 Uiso 1 1 calc R . .
C64 C 0.96948(16) 0.38565(10) 0.17676(7) 0.0422(5) Uani 1 1 d . . .
C65 C 1.03871(15) 0.38657(11) 0.15142(8) 0.0472(5) Uani 1 1 d . . .
H65 H 1.0971 0.4074 0.1624 0.057 Uiso 1 1 calc R . .
C66 C 1.02532(14) 0.35773(10) 0.11011(8) 0.0408(5) Uani 1 1 d . . .
H66 H 1.0744 0.3591 0.0934 0.049 Uiso 1 1 calc R . .
C67 C 0.9840(2) 0.41728(13) 0.22206(8) 0.0584(7) Uani 1 1 d . . .
H67A H 1.0504 0.4337 0.2258 0.070 Uiso 1 1 calc R . .
C68 C 0.9900(4) 0.3702(2) 0.25798(11) 0.1206(18) Uani 1 1 d . . .
H68D H 0.9995 0.3929 0.2863 0.181 Uiso 1 1 calc R . .
H68E H 1.0432 0.3409 0.2574 0.181 Uiso 1 1 calc R . .
H68F H 0.9311 0.3453 0.2542 0.181 Uiso 1 1 calc R . .
C69 C 0.9295(4) 0.4758(2) 0.22163(14) 0.146(2) Uani 1 1 d . . .
H69A H 0.9407 0.4948 0.2512 0.219 Uiso 1 1 calc R . .
H69B H 0.8620 0.4659 0.2126 0.219 Uiso 1 1 calc R . .
H69C H 0.9487 0.5065 0.2008 0.219 Uiso 1 1 calc R . .
N1S N 0.72914(13) 0.25153(9) -0.08279(5) 0.0395(4) Uani 1 1 d . . .
C1S C 0.71086(14) 0.25192(10) -0.12010(6) 0.0365(4) Uani 1 1 d . . .
C2S C 0.68674(17) 0.25313(13) -0.16807(7) 0.0497(6) Uani 1 1 d . . .
H2S1 H 0.6195 0.2634 -0.1772 0.075 Uiso 1 1 calc R . .
H2S2 H 0.6997 0.2108 -0.1798 0.075 Uiso 1 1 calc R . .
H2S3 H 0.7249 0.2860 -0.1795 0.075 Uiso 1 1 calc R . .
N2S N 0.87390(15) -0.03122(11) -0.01387(8) 0.0544(5) Uani 1 1 d . . .
C3S C 0.90638(16) -0.03407(10) 0.02289(9) 0.0434(5) Uani 1 1 d . . .
C4S C 0.9491(2) -0.03713(12) 0.06928(8) 0.0540(6) Uani 1 1 d . . .
H4S1 H 1.0172 -0.0293 0.0728 0.081 Uiso 1 1 calc R . .
H4S2 H 0.9383 -0.0799 0.0809 0.081 Uiso 1 1 calc R . .
H4S3 H 0.9205 -0.0043 0.0855 0.081 Uiso 1 1 calc R . .
N3S N 0.9006(2) 0.53795(12) -0.03882(11) 0.0815(8) Uani 1 1 d . . .
C5S C 0.9546(2) 0.51272(13) -0.05607(12) 0.0663(8) Uani 1 1 d . . .
C6S C 1.0229(2) 0.48183(16) -0.07844(12) 0.0788(9) Uani 1 1 d . . .
H6S1 H 0.9901 0.4635 -0.1064 0.118 Uiso 1 1 calc R . .
H6S2 H 1.0554 0.4474 -0.0598 0.118 Uiso 1 1 calc R . .
H6S3 H 1.0693 0.5138 -0.0843 0.118 Uiso 1 1 calc R . .
N4S N 0.47266(18) 0.29553(16) -0.14410(9) 0.0817(8) Uani 1 1 d . . .
C7S C 0.39569(17) 0.28437(12) -0.15748(8) 0.0460(5) Uani 1 1 d . . .
C8S C 0.2969(2) 0.27261(17) -0.17342(11) 0.0705(8) Uani 1 1 d . . .
H8S1 H 0.2669 0.2591 -0.1489 0.106 Uiso 1 1 calc R . .
H8S2 H 0.2897 0.2385 -0.1958 0.106 Uiso 1 1 calc R . .
H8S3 H 0.2668 0.3122 -0.1865 0.106 Uiso 1 1 calc R . .
B1 B 0.49018(15) 0.23467(10) 0.32181(7) 0.0297(4) Uani 1 1 d . . .
C11B C 0.42184(14) 0.29904(9) 0.31952(6) 0.0336(4) Uani 1 1 d . . .
C12B C 0.37419(18) 0.32473(12) 0.27959(7) 0.0519(6) Uani 1 1 d . . .
H12C H 0.3843 0.3056 0.2529 0.062 Uiso 1 1 calc R . .
C13B C 0.3130(2) 0.37680(15) 0.27717(9) 0.0725(9) Uani 1 1 d . . .
H13A H 0.2825 0.3925 0.2492 0.087 Uiso 1 1 calc R . .
C14B C 0.2963(2) 0.40595(14) 0.31521(10) 0.0677(8) Uani 1 1 d . . .
H14A H 0.2556 0.4423 0.3137 0.081 Uiso 1 1 calc R . .
C15B C 0.33969(17) 0.38133(12) 0.35542(9) 0.0523(6) Uani 1 1 d . . .
H15A H 0.3277 0.4002 0.3818 0.063 Uiso 1 1 calc R . .
C16B C 0.40101(14) 0.32891(10) 0.35749(7) 0.0382(4) Uani 1 1 d . . .
H16A H 0.4298 0.3128 0.3856 0.046 Uiso 1 1 calc R . .
C21B C 0.54680(13) 0.23085(9) 0.28027(6) 0.0309(4) Uani 1 1 d . . .
C22B C 0.57614(17) 0.28596(10) 0.26033(7) 0.0420(5) Uani 1 1 d . . .
H22A H 0.5600 0.3271 0.2703 0.050 Uiso 1 1 calc R . .
C23B C 0.62782(18) 0.28300(12) 0.22660(7) 0.0509(6) Uani 1 1 d . . .
H23A H 0.6457 0.3217 0.2139 0.061 Uiso 1 1 calc R . .
C24B C 0.65357(18) 0.22396(13) 0.21132(7) 0.0508(6) Uani 1 1 d . . .
H24A H 0.6883 0.2217 0.1880 0.061 Uiso 1 1 calc R . .
C25B C 0.62739(16) 0.16830(12) 0.23076(7) 0.0464(5) Uani 1 1 d . . .
H25A H 0.6445 0.1273 0.2209 0.056 Uiso 1 1 calc R . .
C26B C 0.57622(14) 0.17227(10) 0.26464(7) 0.0371(4) Uani 1 1 d . . .
H26A H 0.5604 0.1334 0.2779 0.045 Uiso 1 1 calc R . .
C31B C 0.41760(13) 0.17344(9) 0.32276(6) 0.0313(4) Uani 1 1 d . . .
C32B C 0.37196(15) 0.14136(12) 0.28474(7) 0.0425(5) Uani 1 1 d . . .
H32A H 0.3862 0.1537 0.2571 0.051 Uiso 1 1 calc R . .
C33B C 0.30662(16) 0.09228(13) 0.28590(8) 0.0520(6) Uani 1 1 d . . .
H33A H 0.2779 0.0718 0.2593 0.062 Uiso 1 1 calc R . .
C34B C 0.28279(16) 0.07285(12) 0.32536(9) 0.0516(6) Uani 1 1 d . . .
H34A H 0.2390 0.0388 0.3262 0.062 Uiso 1 1 calc R . .
C35B C 0.32440(16) 0.10431(12) 0.36340(8) 0.0480(5) Uani 1 1 d . . .
H35A H 0.3080 0.0926 0.3908 0.058 Uiso 1 1 calc R . .
C36B C 0.39025(15) 0.15314(11) 0.36196(7) 0.0391(4) Uani 1 1 d . . .
H36A H 0.4180 0.1737 0.3887 0.047 Uiso 1 1 calc R . .
C41B C 0.57297(12) 0.23495(8) 0.36653(6) 0.0277(3) Uani 1 1 d . . .
C42B C 0.61480(13) 0.29211(9) 0.38574(6) 0.0319(4) Uani 1 1 d . . .
H42A H 0.5942 0.3321 0.3723 0.038 Uiso 1 1 calc R . .
C43B C 0.68477(14) 0.29283(10) 0.42339(7) 0.0370(4) Uani 1 1 d . . .
H43A H 0.7102 0.3328 0.4352 0.044 Uiso 1 1 calc R . .
C44B C 0.71767(14) 0.23567(10) 0.44384(7) 0.0382(4) Uani 1 1 d . . .
H44A H 0.7642 0.2359 0.4700 0.046 Uiso 1 1 calc R . .
C45B C 0.68103(14) 0.17816(10) 0.42512(7) 0.0380(4) Uani 1 1 d . . .
H45A H 0.7041 0.1384 0.4381 0.046 Uiso 1 1 calc R . .
C46B C 0.61068(14) 0.17814(9) 0.38741(6) 0.0333(4) Uani 1 1 d . . .
H46A H 0.5873 0.1379 0.3753 0.040 Uiso 1 1 calc R . .
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
K1 N1S 2.7624(17) . ?
K1 O5 2.8270(12) . ?
K1 O1 2.9303(13) . ?
K1 O3 2.9658(13) . ?
K1 O2 2.9873(12) . ?
K1 C2 3.0489(16) . ?
K1 C1 3.0732(16) . ?
K1 C3 3.0861(16) . ?
K1 C5 3.0876(15) . ?
K1 C6 3.0924(15) . ?
K1 C4 3.1017(15) . ?
K1 O6 3.1860(13) . ?
O1 C11 1.374(2) . ?
O1 C1A 1.434(2) . ?
O2 C21 1.378(2) . ?
O2 C4A 1.438(2) . ?
O3 C31 1.376(2) . ?
O3 C5A 1.439(2) . ?
O4 C41 1.3726(19) . ?
O4 C8A 1.433(2) . ?
O5 C51 1.3795(19) . ?
O5 C9A 1.438(2) . ?
O6 C61 1.382(2) . ?
O6 C12A 1.432(2) . ?
C1A C2A 1.527(3) . ?
C2A C3A 1.530(3) . ?
C3A C4A 1.512(3) . ?
C5A C6A 1.524(3) . ?
C6A C7A 1.534(3) . ?
C7A C8A 1.519(3) . ?
C9A C10A 1.519(3) . ?
C10A C11A 1.530(3) . ?
C11A C12A 1.510(3) . ?
C1 C2 1.402(2) . ?
C1 C6 1.405(2) . ?
C1 C12 1.495(2) . ?
C2 C3 1.408(2) . ?
C2 C22 1.496(2) . ?
C3 C4 1.403(2) . ?
C3 C32 1.492(2) . ?
C4 C5 1.406(2) . ?
C4 C42 1.495(2) . ?
C5 C6 1.407(2) . ?
C5 C52 1.494(2) . ?
C6 C62 1.494(2) . ?
C11 C16 1.392(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.398(2) . ?
C14 C15 1.385(3) . ?
C14 C17 1.519(2) . ?
C15 C16 1.392(3) . ?
C17 C18 1.517(3) . ?
C17 C19 1.520(3) . ?
C21 C26 1.393(2) . ?
C21 C22 1.406(2) . ?
C22 C23 1.387(2) . ?
C23 C24 1.399(2) . ?
C24 C25 1.384(3) . ?
C24 C27 1.519(3) . ?
C25 C26 1.387(3) . ?
C27 C28 1.494(4) . ?
C27 C29 1.524(3) . ?
C31 C36 1.387(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.382(2) . ?
C33 C34 1.401(2) . ?
C34 C35 1.390(2) . ?
C34 C37 1.515(2) . ?
C35 C36 1.394(3) . ?
C37 C38 1.520(3) . ?
C37 C39 1.526(3) . ?
C41 C46 1.393(2) . ?
C41 C42 1.403(2) . ?
C42 C43 1.387(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.390(3) . ?
C44 C47 1.517(2) . ?
C45 C46 1.391(3) . ?
C47 C49 1.523(3) . ?
C47 C48 1.528(3) . ?
C51 C56 1.390(2) . ?
C51 C52 1.400(2) . ?
C52 C53 1.390(2) . ?
C53 C54 1.398(2) . ?
C54 C55 1.385(3) . ?
C54 C57 1.520(2) . ?
C55 C56 1.390(2) . ?
C57 C58 1.499(3) . ?
C57 C59 1.511(3) . ?
C61 C66 1.387(3) . ?
C61 C62 1.394(2) . ?
C62 C63 1.395(2) . ?
C63 C64 1.395(3) . ?
C64 C65 1.376(3) . ?
C64 C67 1.524(3) . ?
C65 C66 1.390(3) . ?
C67 C69 1.445(4) . ?
C67 C68 1.469(5) . ?
N1S C1S 1.134(3) . ?
C1S C2S 1.458(3) . ?
N2S C3S 1.147(3) . ?
C3S C4S 1.452(4) . ?
N3S C5S 1.147(4) . ?
C5S C6S 1.451(4) . ?
N4S C7S 1.132(3) . ?
C7S C8S 1.436(4) . ?
B1 C21B 1.645(3) . ?
B1 C31B 1.648(3) . ?
B1 C41B 1.648(3) . ?
B1 C11B 1.652(3) . ?
C11B C12B 1.401(3) . ?
C11B C16B 1.407(3) . ?
C12B C13B 1.386(3) . ?
C13B C14B 1.382(4) . ?
C14B C15B 1.381(4) . ?
C15B C16B 1.394(3) . ?
C21B C22B 1.400(3) . ?
C21B C26B 1.401(3) . ?
C22B C23B 1.389(3) . ?
C23B C24B 1.387(4) . ?
C24B C25B 1.385(3) . ?
C25B C26B 1.389(3) . ?
C31B C32B 1.402(3) . ?
C31B C36B 1.406(3) . ?
C32B C33B 1.390(3) . ?
C33B C34B 1.386(3) . ?
C34B C35B 1.380(3) . ?
C35B C36B 1.393(3) . ?
C41B C46B 1.403(2) . ?
C41B C42B 1.410(3) . ?
C42B C43B 1.390(3) . ?
C43B C44B 1.385(3) . ?
C44B C45B 1.386(3) . ?
C45B C46B 1.394(3) . ?
