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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/7/05/11/7051112.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_7051112
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            'C142 H145 N10 Na5 O38 Zn2'
_chemical_formula_weight         2845.38
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7990(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.7150(5)
_cell_length_b                   13.7960(3)
_cell_length_c                   33.5550(8)
_cell_measurement_temperature    110(2)
_cell_volume                     14201.8(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.331
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7051112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
N1 N 0.01261(10) 0.1983(2) 0.09308(9) 0.0337(9) Uani 1 1 d . . .
N2 N 0.06803(10) 0.2353(2) 0.02712(9) 0.0301(9) Uani 1 1 d . . .
N3 N 0.00372(10) 0.1447(2) -0.02715(9) 0.0326(9) Uani 1 1 d . . .
N4 N -0.05263(10) 0.11239(19) 0.03889(9) 0.0286(9) Uani 1 1 d . . .
C5 C -0.07486(12) 0.1085(2) 0.07265(11) 0.0270(10) Uani 1 1 d . . .
C6 C -0.05956(13) 0.1382(3) 0.11021(12) 0.0360(12) Uani 1 1 d . . .
C7 C -0.01805(13) 0.1783(3) 0.11976(12) 0.0369(12) Uani 1 1 d . . .
C8 C -0.00284(14) 0.2063(3) 0.15929(13) 0.0505(14) Uani 1 1 d . . .
H8 H -0.0177 0.1987 0.1826 0.061 Uiso 1 1 calc R . .
C9 C 0.03715(14) 0.2459(3) 0.15615(13) 0.0537(14) Uani 1 1 d . . .
H9 H 0.0549 0.2713 0.1768 0.064 Uiso 1 1 calc R . .
C10 C 0.04729(13) 0.2412(3) 0.11346(12) 0.0395(12) Uani 1 1 d . . .
C11 C 0.08490(13) 0.2781(3) 0.09775(12) 0.0349(11) Uani 1 1 d . . .
C12 C 0.09480(12) 0.2749(2) 0.05759(12) 0.0316(11) Uani 1 1 d . . .
C13 C 0.13427(13) 0.3062(3) 0.04151(12) 0.0395(12) Uani 1 1 d . . .
H13 H 0.1574 0.3358 0.0556 0.047 Uiso 1 1 calc R . .
C14 C 0.13236(13) 0.2853(2) 0.00163(12) 0.0333(11) Uani 1 1 d . . .
H14 H 0.1538 0.2978 -0.0163 0.040 Uiso 1 1 calc R . .
C15 C 0.09106(12) 0.2405(2) -0.00706(11) 0.0246(10) Uani 1 1 d . . .
C16 C 0.07618(12) 0.2073(2) -0.04462(12) 0.0294(11) Uani 1 1 d . . .
C17 C 0.03551(12) 0.1599(3) -0.05317(12) 0.0337(11) Uani 1 1 d . . .
C18 C 0.02167(13) 0.1200(3) -0.09190(12) 0.0382(12) Uani 1 1 d . . .
H18 H 0.0375 0.1200 -0.1148 0.046 Uiso 1 1 calc R . .
C19 C -0.01862(13) 0.0831(3) -0.08797(12) 0.0368(12) Uani 1 1 d . . .
H19 H -0.0357 0.0522 -0.1078 0.044 Uiso 1 1 calc R . .
C20 C -0.03024(12) 0.1000(2) -0.04803(12) 0.0292(11) Uani 1 1 d . . .
C21 C -0.06980(12) 0.0751(2) -0.03212(11) 0.0296(11) Uani 1 1 d . . .
C22 C -0.08007(13) 0.0796(2) 0.00816(12) 0.0328(11) Uani 1 1 d . . .
C23 C -0.12108(13) 0.0529(3) 0.02406(12) 0.0390(12) Uani 1 1 d . . .
H23 H -0.1451 0.0276 0.0097 0.047 Uiso 1 1 calc R . .
C24 C -0.11833(13) 0.0712(3) 0.06335(12) 0.0413(12) Uani 1 1 d . . .
H24 H -0.1401 0.0617 0.0812 0.050 Uiso 1 1 calc R . .
C25 C -0.09122(13) 0.1314(3) 0.14328(11) 0.0348(12) Uani 1 1 d . . .
C26 C -0.10602(14) 0.0421(3) 0.15574(13) 0.0460(13) Uani 1 1 d . . .
H26 H -0.0936 -0.0144 0.1463 0.055 Uiso 1 1 calc R . .
C27 C -0.13875(13) 0.0365(3) 0.18174(13) 0.0420(13) Uani 1 1 d . . .
H27 H -0.1490 -0.0242 0.1889 0.050 Uiso 1 1 calc R . .
C28 C -0.15729(13) 0.1190(3) 0.19783(12) 0.0338(11) Uani 1 1 d . . .
C29 C -0.14146(13) 0.2081(3) 0.18640(12) 0.0397(12) Uani 1 1 d . . .
H29 H -0.1528 0.2644 0.1970 0.048 Uiso 1 1 calc R . .
C30 C -0.10910(14) 0.2144(3) 0.15941(12) 0.0402(12) Uani 1 1 d . . .
H30 H -0.0991 0.2750 0.1519 0.048 Uiso 1 1 calc R . .
C31 C -0.19409(13) 0.1122(3) 0.22597(12) 0.0396(12) Uani 1 1 d . . .
O32 O -0.20921(9) 0.18812(19) 0.23961(9) 0.0480(9) Uani 1 1 d . . .
O33 O -0.20752(10) 0.0280(2) 0.23333(9) 0.0594(10) Uani 1 1 d . . .
C34 C 0.11762(13) 0.3289(3) 0.12489(12) 0.0364(12) Uani 1 1 d . . .
C35 C 0.14065(13) 0.2783(3) 0.15550(12) 0.0450(13) Uani 1 1 d . . .
H35 H 0.1360 0.2120 0.1582 0.054 Uiso 1 1 calc R . .
C36 C 0.16978(13) 0.3239(3) 0.18153(12) 0.0421(13) Uani 1 1 d . . .
H36 H 0.1849 0.2884 0.2013 0.051 Uiso 1 1 calc R . .
C37 C 0.17673(14) 0.4220(3) 0.17845(12) 0.0400(12) Uani 1 1 d . . .
C38 C 0.15441(15) 0.4742(3) 0.14838(14) 0.0565(15) Uani 1 1 d . . .
H38 H 0.1593 0.5404 0.1456 0.068 Uiso 1 1 calc R . .
C39 C 0.12493(15) 0.4270(3) 0.12258(13) 0.0498(14) Uani 1 1 d . . .
H39 H 0.1096 0.4628 0.1031 0.060 Uiso 1 1 calc R . .
C40 C 0.20709(13) 0.4780(3) 0.20694(13) 0.0454(13) Uani 1 1 d . . .
O41 O 0.21045(11) 0.56527(19) 0.20509(9) 0.0652(11) Uani 1 1 d . . .
O42 O 0.22779(10) 0.42421(19) 0.23337(9) 0.0619(10) Uani 1 1 d . . .
C43 C 0.10446(12) 0.2237(2) -0.07938(12) 0.0317(11) Uani 1 1 d . . .
C44 C 0.14358(13) 0.1762(3) -0.08167(12) 0.0342(11) Uani 1 1 d . . .
H44 H 0.1524 0.1329 -0.0616 0.041 Uiso 1 1 calc R . .
C45 C 0.16996(12) 0.1917(2) -0.11314(12) 0.0321(11) Uani 1 1 d . . .
H45 H 0.1959 0.1574 -0.1145 0.038 Uiso 1 1 calc R . .
C46 C 0.15836(12) 0.2573(2) -0.14240(12) 0.0312(11) Uani 1 1 d . . .
C47 C 0.11859(13) 0.3038(3) -0.14023(13) 0.0423(12) Uani 1 1 d . . .
H47 H 0.1095 0.3467 -0.1603 0.051 Uiso 1 1 calc R . .
C48 C 0.09262(14) 0.2880(3) -0.10929(12) 0.0406(12) Uani 1 1 d . . .
H48 H 0.0664 0.3212 -0.1083 0.049 Uiso 1 1 calc R . .
C49 C 0.18658(13) 0.2772(3) -0.17668(13) 0.0409(12) Uani 1 1 d . . .
O50 O 0.22284(9) 0.23398(18) -0.17857(8) 0.0403(8) Uani 1 1 d . . .
O51 O 0.17399(9) 0.3375(2) -0.20295(9) 0.0625(10) Uani 1 1 d . . .
C52 C -0.10559(13) 0.0425(3) -0.06158(12) 0.0372(12) Uani 1 1 d . . .
C53 C -0.12583(13) -0.0474(3) -0.05706(13) 0.0415(13) Uani 1 1 d . . .
H53 H -0.1163 -0.0886 -0.0365 0.050 Uiso 1 1 calc R . .
C54 C -0.15962(13) -0.0751(3) -0.08262(12) 0.0393(12) Uani 1 1 d . . .
H54 H -0.1731 -0.1347 -0.0790 0.047 Uiso 1 1 calc R . .
C55 C -0.17400(13) -0.0162(3) -0.11363(13) 0.0438(13) Uani 1 1 d . . .
C56 C -0.15393(14) 0.0734(3) -0.11831(13) 0.0489(14) Uani 1 1 d . . .
H56 H -0.1632 0.1137 -0.1393 0.059 Uiso 1 1 calc R . .
C57 C -0.12057(14) 0.1027(3) -0.09223(12) 0.0449(13) Uani 1 1 d . . .
H57 H -0.1080 0.1634 -0.0952 0.054 Uiso 1 1 calc R . .
C58 C -0.21095(13) -0.0482(3) -0.14191(13) 0.0475(13) Uani 1 1 d . . .
O59 O -0.22930(9) -0.1282(2) -0.13140(9) 0.0556(9) Uani 1 1 d . . .
O60 O -0.22221(11) -0.0006(2) -0.17188(10) 0.0676(11) Uani 1 1 d . . .
Zn61 Zn 0.003917(14) 0.19102(3) 0.031695(13) 0.02873(13) Uani 1 1 d . . .
N62 N -0.02595(11) 0.3311(2) 0.02272(11) 0.0449(11) Uani 1 1 d . . .
C63 C -0.02945(17) 0.3969(3) 0.05134(18) 0.0792(19) Uani 1 1 d . . .
H63 H -0.0197 0.3818 0.0773 0.095 Uiso 1 1 calc R . .
C64 C -0.0474(2) 0.4874(3) 0.0434(2) 0.128(3) Uani 1 1 d . . .
H64 H -0.0493 0.5336 0.0634 0.154 Uiso 1 1 calc R . .
C65 C -0.0618(2) 0.5061(5) 0.0058(3) 0.154(4) Uani 1 1 d . . .
H65 H -0.0745 0.5661 0.0001 0.185 Uiso 1 1 calc R . .
C66 C -0.0588(3) 0.4423(4) -0.0238(3) 0.136(3) Uani 1 1 d . . .
H66 H -0.0685 0.4568 -0.0498 0.163 Uiso 1 1 calc R . .
C67 C -0.04093(16) 0.3550(3) -0.01380(19) 0.0798(19) Uani 1 1 d . . .
H67 H -0.0390 0.3089 -0.0339 0.096 Uiso 1 1 calc R . .
C68 C -0.56087(10) 0.5078(2) -0.50421(13) 0.166(4) Uani 1 1 d G . .
H68 H -0.5729 0.5682 -0.5103 0.199 Uiso 1 1 calc . . .
C69 C -0.55745(13) 0.4762(3) -0.46484(13) 0.163(4) Uani 1 1 d G . .
H69 H -0.5672 0.5155 -0.4446 0.196 Uiso 1 1 calc . . .
C70 C -0.53949(14) 0.3860(3) -0.45574(12) 0.119(3) Uani 1 1 d G . .
H70 H -0.5372 0.3649 -0.4294 0.142 Uiso 1 1 calc . . .
N71 N -0.52494(11) 0.3272(2) -0.48602(15) 0.0947(16) Uani 1 1 d G . .
C72 C -0.52836(13) 0.3588(3) -0.52539(13) 0.129(3) Uani 1 1 d G . .
H72 H -0.5186 0.3195 -0.5456 0.155 Uiso 1 1 calc . . .
C73 C -0.54632(13) 0.4491(3) -0.53448(12) 0.152(3) Uani 1 1 d G . .
H73 H -0.5486 0.4702 -0.5608 0.182 Uiso 1 1 calc . . .
N74 N -0.49153(12) 0.2268(3) -0.41038(11) 0.0664(12) Uani 1 1 d . . .
N75 N -0.55562(11) 0.1307(3) -0.46334(11) 0.0600(12) Uani 1 1 d . . .
N76 N -0.49448(11) 0.1403(3) -0.52631(10) 0.0528(11) Uani 1 1 d . . .
N77 N -0.43310(11) 0.2459(3) -0.47478(10) 0.0573(12) Uani 1 1 d . . .
C78 C -0.40791(14) 0.2927(3) -0.44530(13) 0.0603(15) Uani 1 1 d . . .
C79 C -0.41930(15) 0.3029(3) -0.40654(13) 0.0598(15) Uani 1 1 d . . .
C80 C -0.45735(16) 0.2699(4) -0.38968(14) 0.0701(17) Uani 1 1 d . . .
C81 C -0.46768(16) 0.2790(4) -0.34849(15) 0.0815(18) Uani 1 1 d . . .
H81 H -0.4499 0.3064 -0.3283 0.098 Uiso 1 1 calc R . .
C82 C -0.50714(17) 0.2414(4) -0.34426(15) 0.0911(19) Uani 1 1 d . . .
H82 H -0.5216 0.2360 -0.3207 0.109 Uiso 1 1 calc R . .
C83 C -0.52304(16) 0.2103(4) -0.38354(14) 0.0743(17) Uani 1 1 d . . .
C84 C -0.56536(16) 0.1733(3) -0.39315(14) 0.0663(16) Uani 1 1 d . . .
C85 C -0.58024(14) 0.1410(3) -0.43063(14) 0.0581(14) Uani 1 1 d . . .
C86 C -0.62496(15) 0.1152(3) -0.44189(14) 0.0636(15) Uani 1 1 d . . .
H86 H -0.6485 0.1176 -0.4255 0.076 Uiso 1 1 calc R . .
C87 C -0.62640(14) 0.0872(3) -0.48037(13) 0.0564(14) Uani 1 1 d . . .
H87 H -0.6509 0.0661 -0.4953 0.068 Uiso 1 1 calc R . .
C88 C -0.58260(14) 0.0957(3) -0.49430(14) 0.0538(14) Uani 1 1 d . . .
C89 C -0.56854(13) 0.0721(3) -0.53205(13) 0.0484(13) Uani 1 1 d . . .
C90 C -0.52776(15) 0.0879(3) -0.54586(13) 0.0561(14) Uani 1 1 d . . .
C91 C -0.51189(14) 0.0578(3) -0.58367(13) 0.0574(14) Uani 1 1 d . . .
H91 H -0.5269 0.0193 -0.6025 0.069 Uiso 1 1 calc R . .
C92 C -0.47179(14) 0.0948(3) -0.58709(13) 0.0562(14) Uani 1 1 d . . .
H92 H -0.4541 0.0872 -0.6086 0.067 Uiso 1 1 calc R . .
C93 C -0.46156(13) 0.1475(3) -0.55184(12) 0.0465(13) Uani 1 1 d . . .
C94 C -0.42251(13) 0.2003(3) -0.54430(12) 0.0511(13) Uani 1 1 d . . .
C95 C -0.40990(14) 0.2461(3) -0.50838(14) 0.0582(15) Uani 1 1 d . . .
C96 C -0.36928(15) 0.2969(4) -0.50061(14) 0.0686(16) Uani 1 1 d . . .
H96 H -0.3479 0.3079 -0.5188 0.082 Uiso 1 1 calc R . .
C97 C -0.36800(15) 0.3254(4) -0.46204(13) 0.0668(16) Uani 1 1 d . . .
H97 H -0.3456 0.3597 -0.4487 0.080 Uiso 1 1 calc R . .
C98 C -0.38717(14) 0.3592(3) -0.37806(12) 0.0518(13) Uani 1 1 d . . .
C99 C -0.3895(2) 0.4569(4) -0.3759(2) 0.125(3) Uani 1 1 d . . .
H99 H -0.4102 0.4905 -0.3916 0.150 Uiso 1 1 calc R . .
C100 C -0.3602(2) 0.5079(4) -0.34951(17) 0.108(2) Uani 1 1 d . . .
H100 H -0.3617 0.5752 -0.3486 0.130 Uiso 1 1 calc R . .
C101 C -0.33096(14) 0.4632(3) -0.32621(13) 0.0533(14) Uani 1 1 d . . .
C102 C -0.3286(2) 0.3639(4) -0.3304(2) 0.138(3) Uani 1 1 d . . .
H102 H -0.3079 0.3292 -0.3150 0.166 Uiso 1 1 calc R . .
C103 C -0.3559(2) 0.3162(4) -0.3564(2) 0.125(3) Uani 1 1 d . . .
H103 H -0.3524 0.2497 -0.3592 0.150 Uiso 1 1 calc R . .
C104 C -0.30133(14) 0.5216(3) -0.29919(12) 0.0468(13) Uani 1 1 d . . .
O105 O -0.30439(10) 0.60747(19) -0.29627(8) 0.0522(9) Uani 1 1 d . . .
O106 O -0.27215(10) 0.4706(2) -0.27909(10) 0.0716(11) Uani 1 1 d . . .
C107 C -0.59622(15) 0.1701(3) -0.36097(14) 0.0641(15) Uani 1 1 d . . .
C108 C -0.61236(15) 0.0835(3) -0.34748(14) 0.0639(16) Uani 1 1 d . . .
H108 H -0.6025 0.0264 -0.3587 0.077 Uiso 1 1 calc R . .
C109 C -0.64260(15) 0.0770(3) -0.31801(14) 0.0585(15) Uani 1 1 d . . .
H109 H -0.6522 0.0170 -0.3094 0.070 Uiso 1 1 calc R . .
C110 C -0.65798(15) 0.1616(3) -0.30186(13) 0.0537(14) Uani 1 1 d . . .
C111 C -0.64227(17) 0.2486(3) -0.31439(16) 0.0840(18) Uani 1 1 d . . .
H111 H -0.6518 0.3056 -0.3028 0.101 Uiso 1 1 calc R . .
C112 C -0.61261(18) 0.2536(4) -0.34377(16) 0.0941(19) Uani 1 1 d . . .
H112 H -0.6033 0.3140 -0.3523 0.113 Uiso 1 1 calc R . .
C113 C -0.69205(14) 0.1560(3) -0.27047(13) 0.0512(14) Uani 1 1 d . . .
O114 O -0.70807(10) 0.23113(19) -0.25759(9) 0.0543(9) Uani 1 1 d . . .
O115 O -0.70247(11) 0.0718(2) -0.26001(10) 0.0684(11) Uani 1 1 d . . .
C116 C -0.60295(14) 0.0281(3) -0.56032(13) 0.0486(13) Uani 1 1 d . . .
C117 C -0.61222(14) 0.0681(3) -0.59731(14) 0.0548(14) Uani 1 1 d . . .
H117 H -0.5964 0.1214 -0.6055 0.066 Uiso 1 1 calc R . .
C118 C -0.64418(15) 0.0304(3) -0.62199(14) 0.0569(15) Uani 1 1 d . . .
H118 H -0.6500 0.0587 -0.6468 0.068 Uiso 1 1 calc R . .
C119 C -0.66812(14) -0.0489(3) -0.61113(13) 0.0532(14) Uani 1 1 d . . .
C120 C -0.65844(15) -0.0920(3) -0.57471(13) 0.0613(15) Uani 1 1 d . . .
H120 H -0.6741 -0.1461 -0.5672 0.074 Uiso 1 1 calc R . .
C121 C -0.62581(15) -0.0556(3) -0.54943(14) 0.0617(15) Uani 1 1 d . . .
H121 H -0.6189 -0.0861 -0.5252 0.074 Uiso 1 1 calc R . .
C122 C -0.70411(15) -0.0873(3) -0.63793(14) 0.0579(15) Uani 1 1 d . . .
O123 O -0.72277(10) -0.1672(2) -0.62498(9) 0.0690(10) Uani 1 1 d . . .
O124 O -0.71613(11) -0.0472(2) -0.66885(10) 0.0737(11) Uani 1 1 d . . .
C125 C -0.39361(13) 0.2121(3) -0.57827(12) 0.0446(13) Uani 1 1 d . . .
C126 C -0.36310(14) 0.1455(3) -0.58719(12) 0.0459(13) Uani 1 1 d . . .
H126 H -0.3591 0.0918 -0.5706 0.055 Uiso 1 1 calc R . .
C127 C -0.33764(14) 0.1540(3) -0.61979(12) 0.0419(12) Uani 1 1 d . . .
H127 H -0.3171 0.1065 -0.6247 0.050 Uiso 1 1 calc R . .
C128 C -0.34243(12) 0.2321(3) -0.64499(12) 0.0364(12) Uani 1 1 d . . .
C129 C -0.37281(18) 0.2995(4) -0.63491(15) 0.0868(18) Uani 1 1 d . . .
H129 H -0.3763 0.3548 -0.6506 0.104 Uiso 1 1 calc R . .
C130 C -0.39803(18) 0.2891(4) -0.60305(16) 0.0914(19) Uani 1 1 d . . .
H130 H -0.4188 0.3360 -0.5982 0.110 Uiso 1 1 calc R . .
C131 C -0.31578(13) 0.2443(3) -0.68087(12) 0.0398(12) Uani 1 1 d . . .
O132 O -0.28324(8) 0.18899(18) -0.68460(8) 0.0399(8) Uani 1 1 d . . .
O133 O -0.32587(11) 0.3062(2) -0.70665(10) 0.0875(12) Uani 1 1 d . . .
ZN134 Zn -0.496989(17) 0.20141(4) -0.470634(15) 0.05622(17) Uani 1 1 d . . .
NA135 Na 0.26280(5) 0.06717(10) 0.22614(5) 0.0415(5) Uani 1 1 d . . .
NA136 Na 0.26927(5) 0.28325(10) 0.25179(5) 0.0425(5) Uani 1 1 d . . .
NA137 Na 0.75040(6) 0.37056(12) 0.04075(6) 0.0677(6) Uani 1 1 d . . .
O138 O 0.76631(11) 0.1982(2) 0.07118(10) 0.0681(11) Uani 1 1 d . . .
C139 C 0.76458(16) 0.1257(4) 0.04395(18) 0.0734(18) Uani 1 1 d . . .
C140 C 0.75981(19) 0.0273(4) 0.0545(2) 0.095(2) Uani 1 1 d . . .
H140 H 0.7589 0.0085 0.0810 0.114 Uiso 1 1 calc . . .
C141 C 0.7565(2) -0.0398(5) 0.0241(3) 0.144(3) Uani 1 1 d . . .
H141 H 0.7507 -0.1039 0.0306 0.173 Uiso 1 1 calc . . .
C142 C 0.7613(2) -0.0178(5) -0.0132(3) 0.136(3) Uani 1 1 d . . .
H142 H 0.7618 -0.0665 -0.0323 0.164 Uiso 1 1 calc . . .
C143 C 0.7657(2) 0.0805(5) -0.0246(2) 0.110(2) Uani 1 1 d . . .
H143 H 0.7667 0.0967 -0.0514 0.132 Uiso 1 1 calc . . .
C144 C 0.76861(18) 0.1536(4) 0.00477(19) 0.087(2) Uani 1 1 d . . .
O145 O 0.77363(14) 0.2510(2) -0.00499(11) 0.0985(14) Uani 1 1 d . . .
C146 C 0.8160(3) 0.2816(6) -0.0194(3) 0.220(4) Uani 1 1 d . . .
H14A H 0.8280 0.2322 -0.0364 0.265 Uiso 1 1 calc . . .
H14B H 0.8133 0.3417 -0.0343 0.265 Uiso 1 1 calc . . .
C147 C 0.8422(2) 0.2940(4) 0.0154(4) 0.227(5) Uani 1 1 d . . .
H14C H 0.8724 0.3018 0.0087 0.272 Uiso 1 1 calc . . .
H14D H 0.8402 0.2373 0.0323 0.272 Uiso 1 1 calc . . .
O148 O 0.82795(12) 0.3786(2) 0.03636(15) 0.1080(16) Uani 1 1 d . . .
C149 C 0.8472(2) 0.3921(5) 0.0752(3) 0.220(4) Uani 1 1 d . . .
H14E H 0.8785 0.4002 0.0738 0.263 Uiso 1 1 calc . . .
H14F H 0.8419 0.3357 0.0915 0.263 Uiso 1 1 calc . . .
C150 C 0.8273(3) 0.4822(6) 0.0937(3) 0.243(4) Uani 1 1 d . . .
H15A H 0.8398 0.4925 0.1205 0.292 Uiso 1 1 calc . . .
H15B H 0.8330 0.5391 0.0778 0.292 Uiso 1 1 calc . . .
O151 O 0.78271(17) 0.4659(3) 0.09467(12) 0.1486(18) Uani 1 1 d . . .
C152 C 0.7547(3) 0.5596(5) 0.0978(3) 0.176(4) Uani 1 1 d . . .
H15C H 0.7250 0.5423 0.1034 0.212 Uiso 1 1 calc . . .
H15D H 0.7664 0.5995 0.1196 0.212 Uiso 1 1 calc . . .
C153 C 0.7550(3) 0.6120(5) 0.0620(3) 0.143(3) Uani 1 1 d . . .
H15E H 0.7374 0.6700 0.0640 0.172 Uiso 1 1 calc . . .
H15F H 0.7846 0.6315 0.0569 0.172 Uiso 1 1 calc . . .
O154 O 0.73871(11) 0.5556(2) 0.03128(15) 0.1077(16) Uani 1 1 d . . .
C155 C 0.74172(18) 0.5931(5) -0.0083(2) 0.103(3) Uani 1 1 d . . .
C156 C 0.74648(19) 0.6917(4) -0.0135(3) 0.161(4) Uani 1 1 d . . .
H156 H 0.7479 0.7338 0.0082 0.194 Uiso 1 1 calc . . .
C157 C 0.7490(2) 0.7242(4) -0.0505(3) 0.136(4) Uani 1 1 d . . .
H157 H 0.7535 0.7899 -0.0551 0.164 Uiso 1 1 calc . . .
C158 C 0.7450(2) 0.6606(4) -0.0820(3) 0.146(3) Uani 1 1 d . . .
H158 H 0.7464 0.6850 -0.1077 0.175 Uiso 1 1 calc . . .
C159 C 0.7391(2) 0.5637(5) -0.0772(3) 0.165(3) Uani 1 1 d . . .
H159 H 0.7365 0.5220 -0.0990 0.198 Uiso 1 1 calc . . .
C160 C 0.7371(2) 0.5290(4) -0.0377(3) 0.144(3) Uani 1 1 d . . .
O161 O 0.73300(15) 0.4311(3) -0.02661(15) 0.1614(19) Uani 1 1 d . . .
C162 C 0.7041(4) 0.3841(6) -0.0488(3) 0.225(6) Uani 1 1 d . . .
H16A H 0.7123 0.3167 -0.0518 0.270 Uiso 1 1 calc . . .
H16B H 0.7001 0.4135 -0.0750 0.270 Uiso 1 1 calc . . .
C163 C 0.6678(3) 0.3927(7) -0.0280(4) 0.187(5) Uani 1 1 d . . .
H16C H 0.6427 0.3700 -0.0441 0.224 Uiso 1 1 calc . . .
H16D H 0.6631 0.4602 -0.0214 0.224 Uiso 1 1 calc . . .
O164 O 0.67237(19) 0.3373(4) 0.0074(2) 0.178(3) Uani 1 1 d . . .
C165 C 0.6628(3) 0.3304(5) 0.0400(3) 0.170(4) Uani 1 1 d . . .
H16E H 0.6315 0.3336 0.0344 0.204 Uiso 1 1 calc . . .
H16F H 0.6703 0.3963 0.0477 0.204 Uiso 1 1 calc . . .
C166 C 0.6607(2) 0.2908(6) 0.0819(4) 0.227(5) Uani 1 1 d . . .
H16G H 0.6588 0.2207 0.0825 0.273 Uiso 1 1 calc . . .
H16H H 0.6372 0.3192 0.0963 0.273 Uiso 1 1 calc . . .
O167 O 0.7049(2) 0.3278(3) 0.09606(18) 0.167(2) Uani 1 1 d . . .
C168 C 0.7305(3) 0.2802(5) 0.1222(2) 0.194(3) Uani 1 1 d . . .
H16I H 0.7148 0.2715 0.1463 0.233 Uiso 1 1 calc . . .
H16J H 0.7556 0.3205 0.1290 0.233 Uiso 1 1 calc . . .
C169 C 0.7472(2) 0.1799(4) 0.10929(19) 0.114(3) Uani 1 1 d . . .
H16K H 0.7688 0.1549 0.1286 0.136 Uiso 1 1 calc . . .
H16L H 0.7233 0.1339 0.1063 0.136 Uiso 1 1 calc . . .
O170 O 0.30567(11) 0.1384(2) 0.28098(10) 0.0729(11) Uani 1 1 d . . .
H170 H 0.3429 0.1460 0.2801 0.087 Uiso 1 1 d R . .
NA171 Na 0.24065(5) 0.88805(11) 0.27887(5) 0.0476(5) Uani 1 1 d . . .
NA172 Na 0.23433(6) 0.67206(11) 0.25465(5) 0.0505(5) Uani 1 1 d . . .
O173 O 0.19482(13) 0.8191(2) 0.22670(10) 0.0827(12) Uani 1 1 d . . .
H173 H 0.1564 0.8245 0.2247 0.099 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 1.359(5) . ?
N1 C10 1.372(5) . ?
N1 Zn61 2.066(3) . ?
N2 C15 1.378(5) . ?
N2 C12 1.392(5) . ?
N2 Zn61 2.074(3) . ?
N3 C17 1.358(5) . ?
N3 C20 1.374(5) . ?
N3 Zn61 2.075(3) . ?
N4 C5 1.352(5) . ?
N4 C22 1.376(5) . ?
N4 Zn61 2.072(3) . ?
C5 C6 1.385(5) . ?
C5 C24 1.451(5) . ?
C6 C7 1.412(5) . ?
C6 C25 1.514(6) . ?
C7 C8 1.437(6) . ?
C8 C9 1.353(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.482(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(6) . ?
C11 C12 1.396(5) . ?
C11 C34 1.497(5) . ?
C12 C13 1.418(5) . ?
C13 C14 1.367(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(5) . ?
C16 C17 1.426(5) . ?
C16 C43 1.505(5) . ?
C17 C18 1.456(5) . ?
C18 C19 1.351(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.423(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(5) . ?
C21 C22 1.404(5) . ?
C21 C52 1.511(5) . ?
C22 C23 1.440(6) . ?
C23 C24 1.341(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.365(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(5) . ?
C28 C31 1.511(6) . ?
C29 C30 1.380(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O32 1.242(5) . ?
C31 O33 1.262(5) . ?
C31 NA135 2.785(4) 2 ?
O32 NA136 2.293(3) 2 ?
O32 NA135 2.646(3) 2 ?
O33 NA171 2.211(3) 2_545 ?
O33 NA135 2.291(3) 2 ?
C34 C39 1.375(5) . ?
C34 C35 1.404(6) . ?
C35 C36 1.372(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(6) . ?
C37 C40 1.514(6) . ?
C38 C39 1.385(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O41 1.210(5) . ?
C40 O42 1.298(5) . ?
O41 NA172 2.314(3) . ?
O42 NA136 2.390(3) . ?
C43 C44 1.374(5) . ?
C43 C48 1.375(5) . ?
C44 C45 1.379(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(5) . ?
C46 C49 1.499(6) . ?
C47 C48 1.357(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 O51 1.259(5) . ?
C49 O50 1.268(5) . ?
C49 NA172 2.877(5) 4_565 ?
O50 NA171 2.291(3) 4_565 ?
O50 NA172 2.627(3) 4_565 ?
O51 NA172 2.395(3) 4_565 ?
C52 C57 1.383(6) . ?
C52 C53 1.398(5) . ?
C53 C54 1.369(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.376(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(6) . ?
C55 C58 1.510(6) . ?
C56 C57 1.376(6) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 O60 1.236(5) . ?
C58 O59 1.296(5) . ?
O60 NA135 2.343(3) 3 ?
Zn61 N62 2.154(3) . ?
N62 C63 1.329(6) . ?
N62 C67 1.329(6) . ?
C63 C64 1.385(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.343(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.332(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.360(8) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C68 H68 0.9297 . ?
C69 C70 1.3900 . ?
C69 H69 0.9292 . ?
C70 N71 1.3900 . ?
C70 H70 0.9294 . ?
N71 C72 1.3900 . ?
N71 ZN134 1.994(3) . ?
C72 C73 1.3900 . ?
C72 H72 0.9309 . ?
C73 H73 0.9306 . ?
N74 C80 1.366(6) . ?
N74 C83 1.373(6) . ?
N74 ZN134 2.051(4) . ?
N75 C85 1.370(6) . ?
N75 C88 1.384(5) . ?
N75 ZN134 2.073(4) . ?
N76 C93 1.360(5) . ?
N76 C90 1.390(5) . ?
N76 ZN134 2.055(3) . ?
N77 C95 1.363(6) . ?
N77 C78 1.386(5) . ?
N77 ZN134 2.067(3) . ?
C78 C79 1.370(6) . ?
C78 C97 1.445(6) . ?
C79 C80 1.399(6) . ?
C79 C98 1.549(6) . ?
C80 C81 1.439(7) . ?
C81 C82 1.332(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.448(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.419(7) . ?
C84 C85 1.391(6) . ?
C84 C107 1.472(6) . ?
C85 C86 1.451(6) . ?
C86 C87 1.347(6) . ?
C86 H86 0.9300 . ?
C87 C88 1.450(6) . ?
C87 H87 0.9300 . ?
C88 C89 1.397(6) . ?
C89 C90 1.374(6) . ?
C89 C116 1.512(6) . ?
C90 C91 1.442(6) . ?
C91 C92 1.344(6) . ?
C91 H91 0.9300 . ?
C92 C93 1.411(6) . ?
C92 H92 0.9300 . ?
C93 C94 1.415(6) . ?
C94 C95 1.399(6) . ?
C94 C125 1.487(6) . ?
C95 C96 1.443(6) . ?
C96 C97 1.352(6) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C98 C103 1.317(7) . ?
C98 C99 1.352(7) . ?
C99 C100 1.419(7) . ?
C99 H99 0.9300 . ?
C100 C101 1.315(7) . ?
C100 H100 0.9300 . ?
C101 C102 1.380(7) . ?
C101 C104 1.490(6) . ?
C102 C103 1.353(7) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 O105 1.192(5) . ?
C104 O106 1.302(5) . ?
O105 NA136 2.347(3) 3_565 ?
O106 NA172 2.409(3) 3_565 ?
C107 C108 1.378(6) . ?
C107 C112 1.394(7) . ?
C108 C109 1.392(6) . ?
C108 H108 0.9300 . ?
C109 C110 1.380(6) . ?
C109 H109 0.9300 . ?
C110 C111 1.368(6) . ?
C110 C113 1.522(6) . ?
C111 C112 1.376(7) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C113 O114 1.234(5) . ?
C113 O115 1.259(5) . ?
C113 NA171 2.778(5) 4_465 ?
O114 NA172 2.270(3) 4_465 ?
O114 NA171 2.621(3) 4_465 ?
O115 NA135 2.232(3) 4_455 ?
O115 NA171 2.298(4) 4_465 ?
C116 C117 1.375(6) . ?
C116 C121 1.409(6) . ?
C117 C118 1.357(6) . ?
C117 H117 0.9300 . ?
C118 C119 1.377(6) . ?
C118 H118 0.9300 . ?
C119 C120 1.378(6) . ?
C119 C122 1.488(6) . ?
C120 C121 1.376(6) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 O124 1.217(5) . ?
C122 O123 1.325(5) . ?
O124 NA171 2.326(4) 1_444 ?
C125 C130 1.352(7) . ?
C125 C126 1.356(6) . ?
C126 C127 1.380(6) . ?
C126 H126 0.9300 . ?
C127 C128 1.374(5) . ?
C127 H127 0.9300 . ?
C128 C129 1.371(6) . ?
C128 C131 1.498(6) . ?
C129 C130 1.358(7) . ?
C129 H129 0.9300 . ?
C130 H130 0.9300 . ?
C131 O133 1.244(5) . ?
C131 O132 1.269(4) . ?
C131 NA136 2.885(4) 2_554 ?
O132 NA135 2.291(3) 2_554 ?
O132 NA136 2.656(3) 2_554 ?
O133 NA136 2.382(4) 2_554 ?
NA135 O115 2.232(3) 4_656 ?
NA135 O132 2.291(3) 2_554 ?
NA135 O33 2.291(3) 2 ?
NA135 O60 2.343(3) 3 ?
NA135 O170 2.419(3) . ?
NA135 O32 2.646(3) 2 ?
NA135 C31 2.785(4) 2 ?
NA135 NA136 3.106(2) . ?
NA135 NA171 3.133(2) 1_545 ?
NA136 O32 2.294(3) 2 ?
NA136 O105 2.347(3) 3_565 ?
NA136 O133 2.382(4) 2_554 ?
NA136 O170 2.469(3) . ?
NA136 O132 2.656(3) 2_554 ?
NA136 C131 2.885(5) 2_554 ?
NA137 O145 2.386(4) . ?
NA137 O148 2.396(4) . ?
NA137 O151 2.411(5) . ?
NA137 O161 2.444(5) . ?
NA137 O167 2.449(6) . ?
NA137 O154 2.595(4) . ?
NA137 O138 2.624(4) . ?
NA137 O164 2.635(7) . ?
NA137 C165 2.746(10) . ?
NA137 C168 3.093(9) . ?
O138 C139 1.354(6) . ?
O138 C169 1.456(7) . ?
C139 C144 1.381(8) . ?
C139 C140 1.412(7) . ?
C140 C141 1.376(10) . ?
C140 H140 0.9303 . ?
C141 C142 1.305(12) . ?
C141 H141 0.9309 . ?
C142 C143 1.416(10) . ?
C142 H142 0.9301 . ?
C143 C144 1.409(8) . ?
C143 H143 0.9299 . ?
C144 O145 1.394(7) . ?
O145 C146 1.473(10) . ?
C146 C147 1.396(15) . ?
C146 H14A 0.9704 . ?
C146 H14B 0.9705 . ?
C147 O148 1.443(9) . ?
C147 H14C 0.9710 . ?
C147 H14D 0.9695 . ?
O148 C149 1.417(11) . ?
C149 C150 1.530(13) . ?
C149 H14E 0.9696 . ?
C149 H14F 0.9706 . ?
C150 O151 1.390(10) . ?
C150 H15A 0.9696 . ?
C150 H15B 0.9695 . ?
O151 C152 1.559(9) . ?
C152 C153 1.403(11) . ?
C152 H15C 0.9697 . ?
C152 H15D 0.9702 . ?
C153 O154 1.366(8) . ?
C153 H15E 0.9715 . ?
C153 H15F 0.9693 . ?
O154 C155 1.433(8) . ?
C155 C160 1.327(10) . ?
C155 C156 1.380(8) . ?
C156 C157 1.326(13) . ?
C156 H156 0.9297 . ?
C157 C158 1.375(11) . ?
C157 H157 0.9301 . ?
C158 C159 1.361(8) . ?
C158 H158 0.9304 . ?
C159 C160 1.412(12) . ?
C159 H159 0.9310 . ?
C160 O161 1.409(7) . ?
O161 C162 1.303(11) . ?
C162 C163 1.348(16) . ?
C162 H16A 0.9709 . ?
C162 H16B 0.9717 . ?
C163 O164 1.415(12) . ?
C163 H16C 0.9714 . ?
C163 H16D 0.9686 . ?
O164 C165 1.149(12) . ?
C165 C166 1.512(15) . ?
C165 H16E 0.9662 . ?
C165 H16F 0.9700 . ?
C166 O167 1.507(10) . ?
C166 H16G 0.9688 . ?
C166 H16H 0.9699 . ?
O167 C168 1.324(11) . ?
C168 C169 1.543(10) . ?
C168 H16I 0.9676 . ?
C168 H16J 0.9709 . ?
C169 H16K 0.9699 . ?
C169 H16L 0.9693 . ?
O170 H170 1.1492 . ?
NA171 O33 2.211(3) 2_565 ?
NA171 O50 2.291(3) 4_566 ?
NA171 O115 2.298(4) 4_666 ?
NA171 O124 2.326(4) 1_666 ?
NA171 O173 2.390(4) . ?
NA171 O114 2.621(3) 4_666 ?
NA171 C113 2.778(5) 4_666 ?
NA171 NA172 3.092(2) . ?
NA171 NA135 3.133(2) 1_565 ?
NA172 O114 2.270(3) 4_666 ?
NA172 O51 2.395(3) 4_566 ?
NA172 O106 2.409(3) 3_565 ?
NA172 O173 2.521(4) . ?
NA172 O50 2.627(3) 4_566 ?
NA172 C49 2.877(5) 4_566 ?
O173 H173 1.1796 . ?
