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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051109.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_7051109
loop_
_publ_author_name
'Diskin-Posner, Yael'
'Goldberg, I.'
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1039/b100580b
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C66 H44 N7 Na O14'
_chemical_formula_weight         1182.05
_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                115.9721(15)
_cell_angle_beta                 94.1900(17)
_cell_angle_gamma                104.5250(16)
_cell_formula_units_Z            4
_cell_length_a                   17.6260(6)
_cell_length_b                   18.7190(5)
_cell_length_c                   19.8820(5)
_cell_measurement_temperature    110(2)
_cell_volume                     5581.4(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.407
_cod_database_code               7051109
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
N1 N 0.55807(15) -0.07330(15) 0.46088(14) 0.0186(6) Uani 1 1 d . . .
H1 H 0.5150 -0.1053 0.4249 0.084(13) Uiso 1 1 d R . .
N2 N 0.43095(15) -0.21441(15) 0.44627(14) 0.0210(6) Uani 1 1 d . . .
N3 N 0.32414(16) -0.19951(15) 0.33598(14) 0.0207(6) Uani 1 1 d . . .
H3 H 0.3758 -0.1692 0.3594 0.094(12) Uiso 1 1 d R . .
N4 N 0.45439(15) -0.06312(15) 0.34579(14) 0.0192(6) Uani 1 1 d . . .
C5 C 0.52536(19) -0.00811(18) 0.34982(17) 0.0192(7) Uani 1 1 d . . .
C6 C 0.59673(18) 0.02002(18) 0.40261(17) 0.0179(7) Uani 1 1 d . . .
C7 C 0.60940(18) -0.00750(18) 0.45663(17) 0.0184(7) Uani 1 1 d . . .
C8 C 0.68122(19) 0.02413(19) 0.51356(17) 0.0209(7) Uani 1 1 d . . .
H8 H 0.7256 0.0695 0.5241 0.025 Uiso 1 1 calc R . .
C9 C 0.67303(19) -0.02382(19) 0.54940(17) 0.0225(7) Uani 1 1 d . . .
H9 H 0.7104 -0.0170 0.5890 0.027 Uiso 1 1 calc R . .
C10 C 0.59580(18) -0.08717(18) 0.51481(17) 0.0188(7) Uani 1 1 d . . .
C11 C 0.56546(18) -0.15443(18) 0.53002(17) 0.0205(7) Uani 1 1 d . . .
C12 C 0.48937(19) -0.21461(19) 0.49601(17) 0.0226(7) Uani 1 1 d . . .
C13 C 0.4604(2) -0.28659(19) 0.50749(19) 0.0252(8) Uani 1 1 d . . .
H13 H 0.4887 -0.3015 0.5379 0.030 Uiso 1 1 calc R . .
C14 C 0.38464(19) -0.32856(19) 0.46614(17) 0.0232(7) Uani 1 1 d . . .
H14 H 0.3509 -0.3774 0.4629 0.028 Uiso 1 1 calc R . .
C15 C 0.36630(19) -0.28327(19) 0.42811(18) 0.0233(7) Uani 1 1 d . . .
C16 C 0.29221(19) -0.30583(19) 0.38134(18) 0.0231(7) Uani 1 1 d . . .
C17 C 0.27345(19) -0.2663(2) 0.34014(18) 0.0258(8) Uani 1 1 d . . .
C18 C 0.1982(2) -0.2919(2) 0.28844(19) 0.0310(8) Uani 1 1 d . . .
H18 H 0.1523 -0.3348 0.2801 0.037 Uiso 1 1 calc R . .
C19 C 0.2060(2) -0.2423(2) 0.2542(2) 0.0316(8) Uani 1 1 d . . .
H19 H 0.1665 -0.2451 0.2186 0.038 Uiso 1 1 calc R . .
C20 C 0.28652(19) -0.1845(2) 0.28285(17) 0.0219(7) Uani 1 1 d . . .
C21 C 0.32119(19) -0.12674(19) 0.25923(17) 0.0213(7) Uani 1 1 d . . .
C22 C 0.40099(19) -0.07306(19) 0.28617(17) 0.0212(7) Uani 1 1 d . . .
C23 C 0.4392(2) -0.0243(2) 0.25181(19) 0.0276(8) Uani 1 1 d . . .
H23 H 0.4153 -0.0206 0.2106 0.033 Uiso 1 1 calc R . .
C24 C 0.5167(2) 0.0157(2) 0.29061(19) 0.0281(8) Uani 1 1 d . . .
H24 H 0.5563 0.0512 0.2809 0.034 Uiso 1 1 calc R . .
C25 C 0.66783(18) 0.07950(18) 0.39793(16) 0.0191(7) Uani 1 1 d . . .
C26 C 0.66772(19) 0.15744(18) 0.40601(18) 0.0215(7) Uani 1 1 d . . .
H26 H 0.6221 0.1735 0.4149 0.026 Uiso 1 1 calc R . .
C27 C 0.73513(19) 0.21170(19) 0.40095(17) 0.0222(7) Uani 1 1 d . . .
H27 H 0.7342 0.2636 0.4071 0.027 Uiso 1 1 calc R . .
C28 C 0.80380(19) 0.18801(18) 0.38672(17) 0.0192(7) Uani 1 1 d . . .
C29 C 0.80282(19) 0.10954(19) 0.37693(18) 0.0241(8) Uani 1 1 d . . .
H29 H 0.8475 0.0921 0.3658 0.029 Uiso 1 1 calc R . .
C30 C 0.73631(19) 0.0569(2) 0.38352(18) 0.0236(7) Uani 1 1 d . . .
H30 H 0.7377 0.0054 0.3782 0.028 Uiso 1 1 calc R . .
C31 C 0.87813(19) 0.2448(2) 0.38473(18) 0.0235(7) Uani 1 1 d . . .
O32 O 0.93776(14) 0.22179(15) 0.37384(15) 0.0379(6) Uani 1 1 d . . .
O33 O 0.87626(12) 0.31863(13) 0.39489(12) 0.0234(5) Uani 1 1 d . . .
H33 H 0.9246 0.3605 0.4028 0.028 Uiso 1 1 d R . .
C34 C 0.62013(19) -0.16602(19) 0.58299(18) 0.0217(7) Uani 1 1 d . . .
C35 C 0.6919(2) -0.1791(2) 0.56593(19) 0.0315(8) Uani 1 1 d . . .
H35 H 0.7061 -0.1796 0.5216 0.038 Uiso 1 1 calc R . .
C36 C 0.7431(2) -0.1916(2) 0.61309(19) 0.0314(9) Uani 1 1 d . . .
H36 H 0.7907 -0.2007 0.6004 0.038 Uiso 1 1 calc R . .
C37 C 0.72243(19) -0.1903(2) 0.67912(18) 0.0250(8) Uani 1 1 d . . .
C38 C 0.65168(19) -0.17576(19) 0.69796(18) 0.0238(7) Uani 1 1 d . . .
H38 H 0.6382 -0.1738 0.7430 0.029 Uiso 1 1 calc R . .
C39 C 0.60077(19) -0.16409(19) 0.64957(18) 0.0232(7) Uani 1 1 d . . .
H39 H 0.5531 -0.1549 0.6623 0.028 Uiso 1 1 calc R . .
C40 C 0.77882(19) -0.2031(2) 0.72891(19) 0.0251(8) Uani 1 1 d . . .
O41 O 0.82927(15) -0.23630(17) 0.70685(14) 0.0399(7) Uani 1 1 d . . .
O42 O 0.76816(14) -0.17599(14) 0.80005(12) 0.0290(6) Uani 1 1 d . . .
H42 H 0.7993 -0.1782 0.8321 0.032(11) Uiso 1 1 d R . .
C43 C 0.22661(18) -0.37847(18) 0.37527(17) 0.0205(7) Uani 1 1 d . . .
C44 C 0.2259(2) -0.4607(2) 0.3307(2) 0.0331(9) Uani 1 1 d . . .
H44 H 0.2664 -0.4709 0.3040 0.040 Uiso 1 1 calc R . .
C45 C 0.16502(19) -0.5272(2) 0.32600(19) 0.0278(8) Uani 1 1 d . . .
H45 H 0.1644 -0.5819 0.2954 0.033 Uiso 1 1 calc R . .
C46 C 0.10563(18) -0.51249(18) 0.36648(17) 0.0197(7) Uani 1 1 d . . .
C47 C 0.10613(19) -0.43085(19) 0.41191(18) 0.0248(8) Uani 1 1 d . . .
H47 H 0.0663 -0.4209 0.4397 0.030 Uiso 1 1 calc R . .
C48 C 0.16603(19) -0.3647(2) 0.41554(19) 0.0257(8) Uani 1 1 d . . .
H48 H 0.1658 -0.3102 0.4453 0.031 Uiso 1 1 calc R . .
C49 C 0.03984(19) -0.58566(19) 0.35886(17) 0.0212(7) Uani 1 1 d . . .
O50 O 0.02371(13) -0.65428(12) 0.30190(12) 0.0238(5) Uani 1 1 d . . .
O51 O 0.00220(12) -0.57228(13) 0.41537(12) 0.0232(5) Uani 1 1 d . . .
C52 C 0.2713(2) -0.1247(2) 0.19640(18) 0.0245(8) Uani 1 1 d . . .
C53 C 0.2552(2) -0.0525(2) 0.2060(2) 0.0366(9) Uani 1 1 d . . .
H53 H 0.2752 -0.0043 0.2529 0.044 Uiso 1 1 calc R . .
C54 C 0.2103(2) -0.0505(2) 0.1475(2) 0.0371(9) Uani 1 1 d . . .
H54 H 0.2000 -0.0013 0.1556 0.044 Uiso 1 1 calc R . .
C55 C 0.1801(2) -0.1216(2) 0.07632(18) 0.0293(8) Uani 1 1 d . . .
C56 C 0.1967(2) -0.1950(2) 0.06550(18) 0.0318(9) Uani 1 1 d . . .
H56 H 0.1779 -0.2429 0.0182 0.038 Uiso 1 1 calc R . .
C57 C 0.2411(2) -0.1962(2) 0.1250(2) 0.0340(9) Uani 1 1 d . . .
H57 H 0.2512 -0.2453 0.1175 0.041 Uiso 1 1 calc R . .
C58 C 0.1306(2) -0.1233(2) 0.0125(2) 0.0306(8) Uani 1 1 d . . .
O59 O 0.11734(14) -0.17812(16) -0.05341(13) 0.0361(6) Uani 1 1 d . . .
O60 O 0.10216(16) -0.05902(15) 0.03338(14) 0.0406(7) Uani 1 1 d . . .
H60 H 0.0675 -0.0683 -0.0073 0.049 Uiso 1 1 d R . .
Na61 Na 0.94892(7) 0.26115(7) 0.17994(7) 0.0231(3) Uani 1 1 d . . .
Na62 Na 1.05187(7) 0.24299(7) 0.32797(7) 0.0237(3) Uani 1 1 d . . .
N63 N 0.54996(15) 0.42000(15) -0.04036(14) 0.0180(6) Uani 1 1 d . . .
N64 N 0.41822(15) 0.28942(15) -0.04276(14) 0.0206(6) Uani 1 1 d . . .
H64 H 0.4237 0.3171 -0.0683 0.089(13) Uiso 1 1 d R . .
N65 N 0.31673(15) 0.30144(15) -0.15724(14) 0.0192(6) Uani 1 1 d . . .
N66 N 0.44981(15) 0.42981(15) -0.15742(15) 0.0196(6) Uani 1 1 d . . .
H66 H 0.4426 0.4110 -0.1192 0.117(12) Uiso 1 1 d R . .
C67 C 0.52406(19) 0.47763(19) -0.15709(18) 0.0212(7) Uani 1 1 d . . .
C68 C 0.59554(18) 0.50592(18) -0.10429(17) 0.0199(7) Uani 1 1 d . . .
C69 C 0.60527(18) 0.48138(18) -0.04763(17) 0.0198(7) Uani 1 1 d . . .
C70 C 0.67708(19) 0.5145(2) 0.00998(17) 0.0231(7) Uani 1 1 d . . .
H70 H 0.7224 0.5584 0.0193 0.028 Uiso 1 1 calc R . .
C71 C 0.66552(19) 0.46895(19) 0.04807(18) 0.0224(7) Uani 1 1 d . . .
H71 H 0.7021 0.4758 0.0883 0.027 Uiso 1 1 calc R . .
C72 C 0.58708(18) 0.40842(19) 0.01551(17) 0.0190(7) Uani 1 1 d . . .
C73 C 0.55610(18) 0.34557(19) 0.03550(17) 0.0196(7) Uani 1 1 d . . .
C74 C 0.47782(19) 0.28820(19) 0.00557(17) 0.0211(7) Uani 1 1 d . . .
C75 C 0.4475(2) 0.2177(2) 0.0186(2) 0.0299(8) Uani 1 1 d . . .
H75 H 0.4754 0.2029 0.0493 0.036 Uiso 1 1 calc R . .
C76 C 0.3712(2) 0.1767(2) -0.02190(19) 0.0294(8) Uani 1 1 d . . .
H76 H 0.3373 0.1283 -0.0243 0.035 Uiso 1 1 calc R . .
C77 C 0.35172(19) 0.22163(18) -0.06084(18) 0.0212(7) Uani 1 1 d . . .
C78 C 0.27853(19) 0.20029(18) -0.10823(17) 0.0223(7) Uani 1 1 d . . .
C79 C 0.26180(19) 0.24039(19) -0.15003(17) 0.0216(7) Uani 1 1 d . . .
C80 C 0.18403(19) 0.2220(2) -0.19416(18) 0.0245(8) Uani 1 1 d . . .
H80 H 0.1363 0.1838 -0.1981 0.029 Uiso 1 1 calc R . .
C81 C 0.19408(19) 0.27064(19) -0.22843(18) 0.0231(7) Uani 1 1 d . . .
H81 H 0.1542 0.2725 -0.2604 0.028 Uiso 1 1 calc R . .
C82 C 0.27724(19) 0.31910(18) -0.20701(17) 0.0197(7) Uani 1 1 d . . .
C83 C 0.31345(18) 0.37208(18) -0.23634(16) 0.0195(7) Uani 1 1 d . . .
C84 C 0.39494(18) 0.41810(18) -0.21600(17) 0.0187(7) Uani 1 1 d . . .
C85 C 0.4354(2) 0.4580(2) -0.25653(19) 0.0282(8) Uani 1 1 d . . .
H85 H 0.4120 0.4592 -0.2994 0.034 Uiso 1 1 calc R . .
C86 C 0.5138(2) 0.4938(2) -0.22116(18) 0.0265(8) Uani 1 1 d . . .
H86 H 0.5539 0.5235 -0.2356 0.032 Uiso 1 1 calc R . .
C87 C 0.66749(18) 0.56066(19) -0.11258(17) 0.0202(7) Uani 1 1 d . . .
C88 C 0.66544(19) 0.63472(19) -0.11418(16) 0.0203(7) Uani 1 1 d . . .
H88 H 0.6184 0.6489 -0.1113 0.024 Uiso 1 1 calc R . .
C89 C 0.73296(18) 0.68621(19) -0.12002(17) 0.0206(7) Uani 1 1 d . . .
H89 H 0.7310 0.7348 -0.1214 0.025 Uiso 1 1 calc R . .
C90 C 0.80356(19) 0.66641(19) -0.12392(17) 0.0218(7) Uani 1 1 d . . .
C91 C 0.80556(19) 0.5926(2) -0.12367(18) 0.0259(8) Uani 1 1 d . . .
H91 H 0.8527 0.5787 -0.1265 0.031 Uiso 1 1 calc R . .
C92 C 0.73790(18) 0.54032(19) -0.11932(18) 0.0228(7) Uani 1 1 d . . .
H92 H 0.7394 0.4903 -0.1209 0.027 Uiso 1 1 calc R . .
C93 C 0.87990(19) 0.72413(19) -0.12409(17) 0.0202(7) Uani 1 1 d . . .
O94 O 0.94180(13) 0.70546(14) -0.12964(14) 0.0314(6) Uani 1 1 d . . .
O95 O 0.87518(13) 0.79782(13) -0.11447(12) 0.0237(5) Uani 1 1 d . . .
H95 H 0.9227 0.8301 -0.1079 0.094(19) Uiso 1 1 d R . .
C96 C 0.61134(19) 0.33419(19) 0.08749(18) 0.0233(7) Uani 1 1 d . . .
C97 C 0.59523(19) 0.33995(19) 0.15720(18) 0.0219(7) Uani 1 1 d . . .
H97 H 0.5476 0.3486 0.1707 0.026 Uiso 1 1 calc R . .
C98 C 0.64849(19) 0.33310(19) 0.20578(18) 0.0233(7) Uani 1 1 d . . .
H98 H 0.6369 0.3377 0.2521 0.028 Uiso 1 1 calc R . .
C99 C 0.72008(19) 0.31931(19) 0.18676(17) 0.0220(7) Uani 1 1 d . . .
C100 C 0.7359(2) 0.3119(2) 0.11703(18) 0.0280(8) Uani 1 1 d . . .
H100 H 0.7832 0.3026 0.1031 0.034 Uiso 1 1 calc R . .
C101 C 0.6814(2) 0.3185(2) 0.06866(19) 0.0287(8) Uani 1 1 d . . .
H101 H 0.6921 0.3121 0.0216 0.034 Uiso 1 1 calc R . .
C102 C 0.7800(2) 0.31298(19) 0.23847(18) 0.0239(8) Uani 1 1 d . . .
O103 O 0.84090(14) 0.29704(16) 0.22129(13) 0.0366(6) Uani 1 1 d . . .
O104 O 0.76329(14) 0.32981(14) 0.30698(12) 0.0277(5) Uani 1 1 d . . .
H104 H 0.7979 0.3264 0.3363 0.016(9) Uiso 1 1 d R . .
C105 C 0.21306(19) 0.12580(18) -0.11774(18) 0.0224(7) Uani 1 1 d . . .
C106 C 0.1789(2) 0.1260(2) -0.0565(2) 0.0354(9) Uani 1 1 d . . .
H106 H 0.1960 0.1739 -0.0091 0.042 Uiso 1 1 calc R . .
C107 C 0.1204(2) 0.0567(2) -0.06524(19) 0.0328(9) Uani 1 1 d . . .
H107 H 0.0984 0.0585 -0.0237 0.039 Uiso 1 1 calc R . .
C108 C 0.09364(18) -0.01596(18) -0.13468(16) 0.0176(7) Uani 1 1 d . . .
C109 C 0.1262(2) -0.0167(2) -0.19562(19) 0.0334(9) Uani 1 1 d . . .
H109 H 0.1087 -0.0649 -0.2428 0.040 Uiso 1 1 calc R . .
C110 C 0.1851(2) 0.0536(2) -0.1881(2) 0.0348(9) Uani 1 1 d . . .
H110 H 0.2056 0.0522 -0.2303 0.042 Uiso 1 1 calc R . .
C111 C 0.03227(19) -0.09282(19) -0.14475(18) 0.0217(7) Uani 1 1 d . . .
O112 O -0.00167(13) -0.08659(13) -0.08754(12) 0.0254(5) Uani 1 1 d . . .
O113 O 0.01689(13) -0.15878(13) -0.20459(12) 0.0262(5) Uani 1 1 d . . .
C114 C 0.26346(18) 0.37552(19) -0.29824(17) 0.0206(7) Uani 1 1 d . . .
C115 C 0.2285(2) 0.3040(2) -0.36873(19) 0.0314(9) Uani 1 1 d . . .
H115 H 0.2346 0.2531 -0.3769 0.038 Uiso 1 1 calc R . .
C116 C 0.1851(2) 0.3088(2) -0.42607(19) 0.0340(9) Uani 1 1 d . . .
H116 H 0.1635 0.2612 -0.4733 0.041 Uiso 1 1 calc R . .
C117 C 0.17306(18) 0.3833(2) -0.41483(17) 0.0225(7) Uani 1 1 d . . .
C118 C 0.2055(2) 0.4531(2) -0.34436(19) 0.0331(9) Uani 1 1 d . . .
H118 H 0.1968 0.5032 -0.3353 0.040 Uiso 1 1 calc R . .
C119 C 0.2506(2) 0.4492(2) -0.28763(19) 0.0311(8) Uani 1 1 d . . .
H119 H 0.2731 0.4973 -0.2409 0.037 Uiso 1 1 calc R . .
C120 C 0.1264(2) 0.3858(2) -0.47894(19) 0.0268(8) Uani 1 1 d . . .
O121 O 0.11287(15) 0.33157(17) -0.54502(13) 0.0425(7) Uani 1 1 d . . .
O122 O 0.10107(15) 0.45156(15) -0.45706(13) 0.0352(6) Uani 1 1 d . . .
H122 H 0.0671 0.4434 -0.5010 0.042 Uiso 1 1 d 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
N1 C7 1.373(4) . ?
N1 C10 1.373(4) . ?
N1 H1 0.8733 . ?
N2 C15 1.373(4) . ?
N2 C12 1.376(4) . ?
N3 C20 1.373(4) . ?
N3 C17 1.382(4) . ?
N3 H3 0.9031 . ?
N4 C22 1.372(4) . ?
N4 C5 1.378(4) . ?
C5 C6 1.397(4) . ?
C5 C24 1.440(4) . ?
C6 C7 1.406(4) . ?
C6 C25 1.492(4) . ?
C7 C8 1.436(4) . ?
C8 C9 1.358(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.439(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.408(4) . ?
C11 C12 1.403(4) . ?
C11 C34 1.497(4) . ?
C12 C13 1.439(5) . ?
C13 C14 1.350(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.435(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(5) . ?
C16 C17 1.393(5) . ?
C16 C43 1.499(4) . ?
C17 C18 1.448(5) . ?
C18 C19 1.359(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.442(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(5) . ?
C21 C22 1.409(4) . ?
C21 C52 1.495(4) . ?
C22 C23 1.435(5) . ?
C23 C24 1.361(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.385(4) . ?
C25 C26 1.397(4) . ?
C26 C27 1.398(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(4) . ?
C28 C31 1.481(5) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O32 1.231(4) . ?
C31 O33 1.316(4) . ?
O32 Na62 2.284(3) . ?
O33 H33 0.9501 . ?
C34 C39 1.379(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.386(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(4) . ?
C37 C40 1.486(5) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O41 1.210(4) . ?
C40 O42 1.323(4) . ?
O41 Na62 2.270(3) 2_756 ?
O42 H42 0.8318 . ?
C43 C48 1.389(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.387(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(4) . ?
C46 C49 1.497(4) . ?
C47 C48 1.382(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 O50 1.228(3) . ?
C49 O51 1.308(4) . ?
C49 Na62 3.057(3) 1_445 ?
O50 Na61 2.291(2) 1_445 ?
O50 Na62 2.351(3) 1_445 ?
C52 C53 1.385(5) . ?
C52 C57 1.399(4) . ?
C53 C54 1.378(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.404(5) . ?
C55 C58 1.470(5) . ?
C56 C57 1.382(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 O59 1.218(4) . ?
C58 O60 1.328(4) . ?
O59 Na61 2.312(3) 2_655 ?
O60 H60 0.9002 . ?
Na61 O103 2.267(2) . ?
Na61 O50 2.291(2) 1_665 ?
Na61 O94 2.308(3) 2_765 ?
Na61 O59 2.312(3) 2_655 ?
Na61 O113 2.374(3) 2_655 ?
Na61 C111 3.026(3) 2_655 ?
Na61 Na62 3.5321(17) . ?
Na62 O41 2.270(3) 2_756 ?
Na62 O113 2.278(2) 2_655 ?
Na62 O121 2.307(3) 1_656 ?
Na62 O50 2.351(3) 1_665 ?
Na62 C49 3.057(3) 1_665 ?
N63 C72 1.373(4) . ?
N63 C69 1.377(4) . ?
N64 C77 1.381(4) . ?
N64 C74 1.382(4) . ?
N64 H64 0.8640 . ?
N65 C79 1.368(4) . ?
N65 C82 1.369(4) . ?
N66 C84 1.358(4) . ?
N66 C67 1.386(4) . ?
N66 H66 0.9714 . ?
C67 C68 1.398(4) . ?
C67 C86 1.441(4) . ?
C68 C69 1.405(4) . ?
C68 C87 1.487(4) . ?
C69 C70 1.439(4) . ?
C70 C71 1.357(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.434(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.400(4) . ?
C73 C74 1.410(4) . ?
C73 C96 1.487(4) . ?
C74 C75 1.435(5) . ?
C75 C76 1.353(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.450(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.395(4) . ?
C78 C79 1.401(5) . ?
C78 C105 1.497(4) . ?
C79 C80 1.446(4) . ?
C80 C81 1.344(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.434(4) . ?
C81 H81 0.9300 . ?
C82 C83 1.405(4) . ?
C83 C84 1.399(4) . ?
C83 C114 1.495(4) . ?
C84 C85 1.435(5) . ?
C85 C86 1.354(5) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C92 1.386(4) . ?
C87 C88 1.410(4) . ?
C88 C89 1.379(4) . ?
C88 H88 0.9300 . ?
C89 C90 1.383(4) . ?
C89 H89 0.9300 . ?
C90 C91 1.392(5) . ?
C90 C93 1.501(4) . ?
C91 C92 1.375(4) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 O94 1.225(4) . ?
C93 O95 1.332(4) . ?
O94 Na61 2.308(2) 2_765 ?
O95 H95 0.8632 . ?
C96 C101 1.380(4) . ?
C96 C97 1.398(4) . ?
C97 C98 1.366(4) . ?
C97 H97 0.9300 . ?
C98 C99 1.396(4) . ?
C98 H98 0.9300 . ?
C99 C100 1.388(4) . ?
C99 C102 1.482(4) . ?
C100 C101 1.375(5) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C102 O103 1.217(4) . ?
C102 O104 1.331(4) . ?
O104 H104 0.8461 . ?
C105 C110 1.391(4) . ?
C105 C106 1.396(5) . ?
C106 C107 1.372(5) . ?
C106 H106 0.9300 . ?
C107 C108 1.384(4) . ?
C107 H107 0.9300 . ?
C108 C109 1.374(4) . ?
C108 C111 1.488(4) . ?
C109 C110 1.397(5) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 O113 1.230(3) . ?
C111 O112 1.298(4) . ?
C111 Na61 3.026(3) 2_655 ?
O113 Na62 2.278(2) 2_655 ?
O113 Na61 2.374(3) 2_655 ?
C114 C119 1.381(4) . ?
C114 C115 1.397(4) . ?
C115 C116 1.375(5) . ?
C115 H115 0.9300 . ?
C116 C117 1.385(5) . ?
C116 H116 0.9300 . ?
C117 C118 1.379(4) . ?
C117 C120 1.491(5) . ?
C118 C119 1.371(5) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 O121 1.216(4) . ?
C120 O122 1.319(4) . ?
O121 Na62 2.307(3) 1_454 ?
O122 H122 0.9517 . ?
