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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/4/02/02/4020262.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_4020262
loop_
_publ_author_name
'Satoru Hiroto'
'Atsuhiro Osuka'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4054
_journal_page_last               4058
_journal_paper_doi               10.1021/jo0502192
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C153 H189 Cl3 N16 Zn4'
_chemical_formula_sum            'C153 H189 Cl3 N16 Zn4'
_chemical_formula_weight         2620.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                105.17(7)
_cell_angle_beta                 93.96(9)
_cell_angle_gamma                103.58(9)
_cell_formula_units_Z            2
_cell_length_a                   17.509(18)
_cell_length_b                   17.694(17)
_cell_length_c                   23.43(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6745(11)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.290
_cod_database_code               4020262
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
Zn1 Zn 0.07177(4) 0.43898(4) 0.90682(3) 0.04497(17) Uani 1 1 d . . .
Zn2 Zn -0.06226(3) 0.39100(4) 0.54365(3) 0.04157(16) Uani 1 1 d . . .
Zn3 Zn 0.48105(3) 0.10181(3) 0.44278(2) 0.03685(15) Uani 1 1 d . . .
Zn4 Zn 0.59589(3) 0.09593(3) 0.09728(2) 0.03844(16) Uani 1 1 d . . .
Cl1 Cl 0.42386(15) 0.35115(16) 0.26510(11) 0.1041(8) Uani 1 1 d . . .
Cl2 Cl 0.32850(16) 0.22254(16) 0.16606(11) 0.1046(8) Uani 1 1 d . . .
Cl3 Cl 0.4381(2) 0.3536(3) 0.14261(19) 0.1731(17) Uani 1 1 d . . .
N1 N 0.0500(3) 0.5183(3) 0.8622(2) 0.0474(10) Uani 1 1 d . . .
N2 N 0.0535(3) 0.3509(3) 0.8271(2) 0.0482(11) Uani 1 1 d . . .
N3 N 0.1069(3) 0.3628(3) 0.9496(2) 0.0489(11) Uani 1 1 d . . .
N4 N 0.0951(3) 0.5297(3) 0.98579(19) 0.0449(10) Uani 1 1 d . . .
N5 N 0.0428(2) 0.4325(3) 0.5993(2) 0.0446(10) Uani 1 1 d . . .
N6 N -0.1221(2) 0.3743(3) 0.6133(2) 0.0426(10) Uani 1 1 d . . .
N7 N -0.1663(2) 0.3426(3) 0.4868(2) 0.0433(10) Uani 1 1 d . . .
N8 N -0.0019(2) 0.3987(3) 0.4727(2) 0.0435(10) Uani 1 1 d . . .
N9 N 0.4244(2) 0.1156(2) 0.36800(18) 0.0375(9) Uani 1 1 d . . .
N10 N 0.5788(2) 0.0949(2) 0.40056(17) 0.0367(9) Uani 1 1 d . . .
N11 N 0.5421(2) 0.0966(2) 0.51886(17) 0.0358(8) Uani 1 1 d . . .
N12 N 0.3937(2) 0.1312(2) 0.49009(18) 0.0377(9) Uani 1 1 d . . .
N13 N 0.5599(3) 0.0108(2) 0.14078(18) 0.0392(9) Uani 1 1 d . . .
N14 N 0.6025(2) 0.1857(3) 0.17457(17) 0.0385(9) Uani 1 1 d . . .
N15 N 0.6489(2) 0.1811(2) 0.05833(18) 0.0383(9) Uani 1 1 d . . .
N16 N 0.5937(2) 0.0060(2) 0.02129(17) 0.0384(9) Uani 1 1 d . . .
C1 C 0.0484(3) 0.5983(3) 0.8879(2) 0.0454(12) Uani 1 1 d . . .
C2 C 0.0280(4) 0.6326(3) 0.8413(3) 0.0515(13) Uani 1 1 d . . .
H2 H 0.0245 0.6867 0.8465 0.062 Uiso 1 1 calc R . .
C3 C 0.0146(3) 0.5731(3) 0.7881(3) 0.0475(12) Uani 1 1 d . . .
H3 H -0.0002 0.5777 0.7496 0.057 Uiso 1 1 calc R . .
C4 C 0.0274(3) 0.5021(3) 0.8019(2) 0.0461(12) Uani 1 1 d . . .
C5 C 0.0166(3) 0.4255(3) 0.7589(2) 0.0464(12) Uani 1 1 d . . .
C6 C 0.0292(3) 0.3561(3) 0.7717(3) 0.0497(13) Uani 1 1 d . . .
C7 C 0.0188(4) 0.2795(4) 0.7268(3) 0.0553(14) Uani 1 1 d . . .
H7 H 0.0020 0.2677 0.6852 0.066 Uiso 1 1 calc R . .
C8 C 0.0379(4) 0.2281(4) 0.7557(3) 0.0603(16) Uani 1 1 d . . .
H8 H 0.0367 0.1729 0.7379 0.072 Uiso 1 1 calc R . .
C9 C 0.0603(3) 0.2711(3) 0.8181(3) 0.0507(13) Uani 1 1 d . . .
C10 C 0.0857(4) 0.2400(4) 0.8625(3) 0.0544(14) Uani 1 1 d . . .
C11 C 0.1088(3) 0.2835(4) 0.9233(3) 0.0528(14) Uani 1 1 d . . .
C12 C 0.1366(4) 0.2508(4) 0.9692(3) 0.0583(15) Uani 1 1 d . . .
H12 H 0.1442 0.1981 0.9634 0.070 Uiso 1 1 calc R . .
C13 C 0.1495(4) 0.3093(4) 1.0214(3) 0.0579(15) Uani 1 1 d . . .
H13 H 0.1680 0.3051 1.0593 0.069 Uiso 1 1 calc R . .
C14 C 0.1304(3) 0.3804(3) 1.0099(3) 0.0480(13) Uani 1 1 d . . .
C15 C 0.1320(3) 0.4521(4) 1.0536(3) 0.0517(13) Uani 1 1 d . . .
C16 C 0.1151(3) 0.5211(4) 1.0423(3) 0.0514(13) Uani 1 1 d . . .
C17 C 0.1158(3) 0.5958(4) 1.0865(3) 0.0517(13) Uani 1 1 d . . .
H17 H 0.1275 0.6066 1.1285 0.062 Uiso 1 1 calc R . .
C18 C 0.0968(4) 0.6478(4) 1.0579(3) 0.0539(14) Uani 1 1 d . . .
H18 H 0.0932 0.7013 1.0759 0.065 Uiso 1 1 calc R . .
C19 C 0.0831(3) 0.6060(3) 0.9941(2) 0.0443(12) Uani 1 1 d . . .
C20 C 0.0615(3) 0.6398(3) 0.9490(3) 0.0476(12) Uani 1 1 d . . .
C21 C 0.0829(4) 0.1491(4) 0.8436(3) 0.0614(16) Uani 1 1 d . . .
H21A H 0.1007 0.1350 0.8039 0.074 Uiso 1 1 calc R . .
H21B H 0.1203 0.1385 0.8724 0.074 Uiso 1 1 calc R . .
C22 C 0.0000(5) 0.0949(4) 0.8407(3) 0.0698(19) Uani 1 1 d . . .
H22A H -0.0366 0.1045 0.8109 0.084 Uiso 1 1 calc R . .
H22B H -0.0184 0.1111 0.8800 0.084 Uiso 1 1 calc R . .
C23 C -0.0054(6) 0.0023(4) 0.8241(4) 0.083(2) Uani 1 1 d . . .
H23A H 0.0213 -0.0126 0.7886 0.100 Uiso 1 1 calc R . .
H23B H 0.0228 -0.0095 0.8575 0.100 Uiso 1 1 calc R . .
C24 C -0.0918(6) -0.0496(5) 0.8110(5) 0.094(3) Uani 1 1 d . . .
H24A H -0.1202 -0.0364 0.7783 0.113 Uiso 1 1 calc R . .
H24B H -0.1180 -0.0353 0.8469 0.113 Uiso 1 1 calc R . .
C25 C -0.0991(7) -0.1418(5) 0.7929(5) 0.114(4) Uani 1 1 d . . .
H25A H -0.1552 -0.1712 0.7773 0.137 Uiso 1 1 calc R . .
H25B H -0.0673 -0.1547 0.7601 0.137 Uiso 1 1 calc R . .
C26 C -0.0726(7) -0.1715(6) 0.8421(5) 0.117(4) Uani 1 1 d . . .
H26A H -0.0777 -0.2299 0.8272 0.141 Uiso 1 1 calc R . .
H26B H -0.1056 -0.1616 0.8740 0.141 Uiso 1 1 calc R . .
H26C H -0.0171 -0.1429 0.8578 0.141 Uiso 1 1 calc R . .
C27 C 0.1518(4) 0.4535(4) 1.1186(3) 0.0561(15) Uani 1 1 d . . .
H27A H 0.1261 0.3996 1.1231 0.067 Uiso 1 1 calc R . .
H27B H 0.1290 0.4939 1.1445 0.067 Uiso 1 1 calc R . .
C28 C 0.2418(4) 0.4743(4) 1.1404(3) 0.0560(14) Uani 1 1 d . . .
H28A H 0.2639 0.4312 1.1170 0.067 Uiso 1 1 calc R . .
H28B H 0.2684 0.5259 1.1326 0.067 Uiso 1 1 calc R . .
C29 C 0.2606(4) 0.4828(4) 1.2069(3) 0.0576(15) Uani 1 1 d . . .
H29A H 0.3190 0.4977 1.2176 0.069 Uiso 1 1 calc R . .
H29B H 0.2411 0.5280 1.2300 0.069 Uiso 1 1 calc R . .
C30 C 0.2254(4) 0.4073(4) 1.2259(3) 0.0570(15) Uani 1 1 d . . .
H30A H 0.2455 0.3620 1.2035 0.068 Uiso 1 1 calc R . .
H30B H 0.1670 0.3918 1.2152 0.068 Uiso 1 1 calc R . .
C31 C 0.2452(5) 0.4193(4) 1.2931(3) 0.0643(17) Uani 1 1 d . . .
H31A H 0.3032 0.4420 1.3049 0.077 Uiso 1 1 calc R . .
H31B H 0.2188 0.4593 1.3154 0.077 Uiso 1 1 calc R . .
C32 C 0.2192(5) 0.3406(5) 1.3104(3) 0.076(2) Uani 1 1 d . . .
H32A H 0.2333 0.3517 1.3535 0.091 Uiso 1 1 calc R . .
H32B H 0.2460 0.3011 1.2891 0.091 Uiso 1 1 calc R . .
H32C H 0.1617 0.3185 1.2996 0.091 Uiso 1 1 calc R . .
C33 C 0.0480(3) 0.7252(3) 0.9672(3) 0.0506(13) Uani 1 1 d . . .
H33A H 0.0014 0.7252 0.9407 0.061 Uiso 1 1 calc R . .
H33B H 0.0346 0.7363 1.0084 0.061 Uiso 1 1 calc R . .
C34 C 0.1169(4) 0.7941(3) 0.9648(3) 0.0591(15) Uani 1 1 d . . .
H34A H 0.1296 0.7848 0.9235 0.071 Uiso 1 1 calc R . .
H34B H 0.1641 0.7946 0.9908 0.071 Uiso 1 1 calc R . .
C35 C 0.0984(4) 0.8766(4) 0.9850(3) 0.0630(17) Uani 1 1 d . . .
H35A H 0.0505 0.8750 0.9591 0.076 Uiso 1 1 calc R . .
H35B H 0.0852 0.8849 1.0262 0.076 Uiso 1 1 calc R . .
C36 C 0.1626(5) 0.9476(4) 0.9839(4) 0.080(2) Uani 1 1 d . . .
H36A H 0.1707 0.9429 0.9419 0.096 Uiso 1 1 calc R . .
H36B H 0.2123 0.9449 1.0052 0.096 Uiso 1 1 calc R . .
C37 C 0.1492(5) 1.0306(4) 1.0113(4) 0.081(2) Uani 1 1 d . . .
H37A H 0.1039 1.0366 0.9867 0.097 Uiso 1 1 calc R . .
H37B H 0.1342 1.0331 1.0516 0.097 Uiso 1 1 calc R . .
C38 C 0.2186(6) 1.1001(5) 1.0166(5) 0.120(4) Uani 1 1 d . . .
H38A H 0.2054 1.1510 1.0354 0.145 Uiso 1 1 calc R . .
H38B H 0.2323 1.1001 0.9767 0.145 Uiso 1 1 calc R . .
H38C H 0.2638 1.0952 1.0411 0.145 Uiso 1 1 calc R . .
C39 C 0.1182(3) 0.4579(3) 0.5844(3) 0.0472(13) Uani 1 1 d . . .
C40 C 0.1762(3) 0.4825(4) 0.6381(3) 0.0529(14) Uani 1 1 d . . .
H40 H 0.2319 0.5026 0.6405 0.063 Uiso 1 1 calc R . .
C41 C 0.1359(3) 0.4713(4) 0.6840(3) 0.0539(14) Uani 1 1 d . . .
H41 H 0.1584 0.4825 0.7244 0.065 Uiso 1 1 calc R . .
C42 C 0.0523(3) 0.4393(3) 0.6604(3) 0.0462(12) Uani 1 1 d . . .
C43 C -0.0079(3) 0.4193(3) 0.6935(2) 0.0465(12) Uani 1 1 d . . .
C44 C -0.0891(3) 0.3892(3) 0.6718(3) 0.0457(12) Uani 1 1 d . . .
C45 C -0.1506(3) 0.3683(4) 0.7068(3) 0.0529(14) Uani 1 1 d . . .
H45 H -0.1436 0.3720 0.7481 0.064 Uiso 1 1 calc R . .
C46 C -0.2201(3) 0.3423(4) 0.6702(3) 0.0530(14) Uani 1 1 d . . .
H46 H -0.2711 0.3254 0.6814 0.064 Uiso 1 1 calc R . .
C47 C -0.2039(3) 0.3446(3) 0.6116(3) 0.0450(12) Uani 1 1 d . . .
C48 C -0.2596(3) 0.3201(3) 0.5597(3) 0.0433(12) Uani 1 1 d . . .
C49 C -0.2416(3) 0.3194(3) 0.5023(2) 0.0431(11) Uani 1 1 d . . .
C50 C -0.2991(3) 0.2919(3) 0.4487(3) 0.0476(13) Uani 1 1 d . . .
H50 H -0.3549 0.2726 0.4466 0.057 Uiso 1 1 calc R . .
C51 C -0.2591(3) 0.2986(3) 0.4024(3) 0.0479(12) Uani 1 1 d . . .
H51 H -0.2816 0.2846 0.3617 0.057 Uiso 1 1 calc R . .
C52 C -0.1753(3) 0.3309(3) 0.4259(2) 0.0446(12) Uani 1 1 d . . .
C53 C -0.1144(3) 0.3457(3) 0.3908(3) 0.0482(13) Uani 1 1 d . . .
C54 C -0.0337(3) 0.3777(4) 0.4136(3) 0.0487(13) Uani 1 1 d . . .
C55 C 0.0288(4) 0.3951(5) 0.3777(3) 0.0653(18) Uani 1 1 d . . .
H55 H 0.0230 0.3854 0.3356 0.078 Uiso 1 1 calc R . .
C56 C 0.0975(3) 0.4283(4) 0.4167(3) 0.0569(15) Uani 1 1 d . . .
H56 H 0.1486 0.4474 0.4065 0.068 Uiso 1 1 calc R . .
C57 C 0.0793(3) 0.4297(3) 0.4758(3) 0.0480(12) Uani 1 1 d . . .
C58 C 0.1357(3) 0.4576(3) 0.5279(3) 0.0445(12) Uani 1 1 d . . .
C59 C -0.3475(3) 0.2933(3) 0.5677(3) 0.0430(11) Uani 1 1 d . . .
H59A H -0.3523 0.2633 0.5981 0.052 Uiso 1 1 calc R . .
H59B H -0.3782 0.2563 0.5296 0.052 Uiso 1 1 calc R . .
C60 C -0.3826(3) 0.3669(3) 0.5876(3) 0.0489(13) Uani 1 1 d . . .
H60A H -0.3512 0.4042 0.6254 0.059 Uiso 1 1 calc R . .
H60B H -0.3779 0.3966 0.5570 0.059 Uiso 1 1 calc R . .
C61 C -0.4699(3) 0.3428(3) 0.5967(3) 0.0458(12) Uani 1 1 d . . .
H61A H -0.4758 0.3074 0.6234 0.055 Uiso 1 1 calc R . .
H61B H -0.5023 0.3112 0.5577 0.055 Uiso 1 1 calc R . .
C62 C -0.5012(3) 0.4166(4) 0.6235(3) 0.0521(13) Uani 1 1 d . . .
H62A H -0.4655 0.4508 0.6605 0.063 Uiso 1 1 calc R . .
H62B H -0.4994 0.4492 0.5950 0.063 Uiso 1 1 calc R . .
C63 C -0.5855(3) 0.3948(4) 0.6382(3) 0.0531(14) Uani 1 1 d . . .
H63A H -0.5880 0.3600 0.6654 0.064 Uiso 1 1 calc R . .
H63B H -0.6218 0.3630 0.6010 0.064 Uiso 1 1 calc R . .
C64 C -0.6140(4) 0.4697(5) 0.6678(3) 0.0694(18) Uani 1 1 d . . .
H64A H -0.6683 0.4522 0.6763 0.083 Uiso 1 1 calc R . .
H64B H -0.6129 0.5037 0.6408 0.083 Uiso 1 1 calc R . .
H64C H -0.5790 0.5009 0.7051 0.083 Uiso 1 1 calc R . .
C65 C -0.1380(5) 0.3232(4) 0.3229(3) 0.0810(12) Uani 1 1 d DU . .
H65A H -0.1896 0.3349 0.3148 0.097 Uiso 1 1 calc R . .
H65B H -0.0980 0.3582 0.3064 0.097 Uiso 1 1 calc R . .
C66 C -0.1447(6) 0.2358(4) 0.2907(3) 0.0845(12) Uani 1 1 d DU . .
H66A H -0.1815 0.2004 0.3090 0.101 Uiso 1 1 calc R . .
H66B H -0.0921 0.2250 0.2954 0.101 Uiso 1 1 calc R . .
C67 C -0.1754(6) 0.2145(5) 0.2232(4) 0.0900(12) Uani 1 1 d DU . .
H67A H -0.2176 0.2422 0.2193 0.108 Uiso 1 1 calc R . .
H67B H -0.1312 0.2385 0.2038 0.108 Uiso 1 1 calc R . .
C68 C -0.2076(6) 0.1269(5) 0.1879(4) 0.0960(12) Uani 1 1 d DU . .
H68A H -0.2642 0.1217 0.1754 0.115 Uiso 1 1 calc R . .
H68B H -0.1825 0.1223 0.1510 0.115 Uiso 1 1 calc R . .
C69 C -0.2079(6) 0.0622(5) 0.2001(4) 0.0991(13) Uani 1 1 d DU . .
H69A H -0.2351 0.0640 0.2359 0.119 Uiso 1 1 calc R . .
H69B H -0.1518 0.0659 0.2130 0.119 Uiso 1 1 calc R . .
C70 C -0.2417(6) -0.0219(5) 0.1585(4) 0.1037(16) Uani 1 1 d DU . .
H70A H -0.2373 -0.0619 0.1797 0.124 Uiso 1 1 calc R . .
H70B H -0.2121 -0.0294 0.1243 0.124 Uiso 1 1 calc R . .
H70C H -0.2977 -0.0291 0.1443 0.124 Uiso 1 1 calc R . .
C71 C 0.2225(3) 0.4820(3) 0.5186(3) 0.0497(13) Uani 1 1 d . . .
H71A H 0.2538 0.5199 0.5562 0.060 Uiso 1 1 calc R . .
H71B H 0.2267 0.5112 0.4877 0.060 Uiso 1 1 calc R . .
C72 C 0.2586(3) 0.4093(3) 0.4994(2) 0.0428(11) Uani 1 1 d . . .
H72A H 0.2602 0.3838 0.5322 0.051 Uiso 1 1 calc R . .
H72B H 0.2241 0.3684 0.4642 0.051 Uiso 1 1 calc R . .
C73 C 0.3418(3) 0.4335(3) 0.4837(3) 0.0464(12) Uani 1 1 d . . .
H73A H 0.3769 0.4709 0.5199 0.056 Uiso 1 1 calc R . .
H73B H 0.3407 0.4638 0.4537 0.056 Uiso 1 1 calc R . .
C74 C 0.3780(3) 0.3629(3) 0.4591(2) 0.0441(12) Uani 1 1 d . . .
H74A H 0.3792 0.3324 0.4889 0.053 Uiso 1 1 calc R . .
H74B H 0.3435 0.3257 0.4225 0.053 Uiso 1 1 calc R . .
C75 C 0.4610(3) 0.3896(3) 0.4445(3) 0.0528(14) Uani 1 1 d . . .
H75A H 0.4955 0.4250 0.4816 0.063 Uiso 1 1 calc R . .
H75B H 0.4598 0.4227 0.4165 0.063 Uiso 1 1 calc R . .
C76 C 0.4981(4) 0.3218(4) 0.4173(3) 0.0555(14) Uani 1 1 d . . .
H76A H 0.5513 0.3450 0.4090 0.067 Uiso 1 1 calc R . .
H76B H 0.4652 0.2868 0.3799 0.067 Uiso 1 1 calc R . .
H76C H 0.5019 0.2898 0.4452 0.067 Uiso 1 1 calc R . .
C77 C 0.3492(3) 0.1299(3) 0.3623(2) 0.0384(10) Uani 1 1 d . . .
C78 C 0.3299(3) 0.1310(3) 0.3010(2) 0.0446(12) Uani 1 1 d . . .
H78 H 0.2821 0.1386 0.2846 0.054 Uiso 1 1 calc R . .
C79 C 0.3920(3) 0.1192(3) 0.2716(2) 0.0442(12) Uani 1 1 d . . .
H79 H 0.3958 0.1170 0.2310 0.053 Uiso 1 1 calc R . .
C80 C 0.4514(3) 0.1106(3) 0.3135(2) 0.0407(11) Uani 1 1 d . . .
C81 C 0.5267(3) 0.1019(3) 0.3012(2) 0.0384(10) Uani 1 1 d . . .
C82 C 0.5863(3) 0.0975(3) 0.3429(2) 0.0384(10) Uani 1 1 d . . .
C83 C 0.6648(3) 0.0914(3) 0.3298(2) 0.0440(12) Uani 1 1 d . . .
H83 H 0.6851 0.0923 0.2933 0.053 Uiso 1 1 calc R . .
C84 C 0.7037(3) 0.0843(3) 0.3794(2) 0.0441(12) Uani 1 1 d . . .
H84 H 0.7565 0.0794 0.3840 0.053 Uiso 1 1 calc R . .
C85 C 0.6503(3) 0.0853(3) 0.4240(2) 0.0407(11) Uani 1 1 d . . .
C86 C 0.6668(3) 0.0747(3) 0.4800(2) 0.0391(11) Uani 1 1 d . . .
C87 C 0.6152(3) 0.0782(3) 0.5237(2) 0.0366(10) Uani 1 1 d . . .
C88 C 0.6300(3) 0.0653(3) 0.5813(2) 0.0416(11) Uani 1 1 d . . .
H88 H 0.6753 0.0516 0.5958 0.050 Uiso 1 1 calc R . .
C89 C 0.5674(3) 0.0763(3) 0.6111(2) 0.0413(11) Uani 1 1 d . . .
H89 H 0.5612 0.0714 0.6501 0.050 Uiso 1 1 calc R . .
C90 C 0.5125(3) 0.0967(3) 0.5725(2) 0.0383(10) Uani 1 1 d . . .
C91 C 0.4422(3) 0.1168(3) 0.5881(2) 0.0386(10) Uani 1 1 d . . .
C92 C 0.3886(3) 0.1358(3) 0.5498(2) 0.0403(11) Uani 1 1 d . . .
C93 C 0.3171(3) 0.1591(3) 0.5654(3) 0.0474(12) Uani 1 1 d . . .
H93 H 0.3001 0.1676 0.6037 0.057 Uiso 1 1 calc R . .
C94 C 0.2791(3) 0.1667(3) 0.5163(2) 0.0471(12) Uani 1 1 d . . .
H94 H 0.2305 0.1816 0.5137 0.057 Uiso 1 1 calc R . .
C95 C 0.3252(3) 0.1481(3) 0.4681(2) 0.0420(11) Uani 1 1 d . . .
C96 C 0.3038(3) 0.1458(3) 0.4084(2) 0.0413(11) Uani 1 1 d . . .
C97 C 0.7463(3) 0.0582(3) 0.4951(2) 0.0397(11) Uani 1 1 d . . .
H97A H 0.7590 0.0221 0.4591 0.048 Uiso 1 1 calc R . .
H97B H 0.7417 0.0294 0.5262 0.048 Uiso 1 1 calc R . .
C98 C 0.8151(3) 0.1361(3) 0.5176(2) 0.0431(11) Uani 1 1 d . . .
H98A H 0.8030 0.1720 0.5540 0.052 Uiso 1 1 calc R . .
H98B H 0.8197 0.1653 0.4868 0.052 Uiso 1 1 calc R . .
C99 C 0.8952(3) 0.1174(3) 0.5319(2) 0.0433(11) Uani 1 1 d . . .
H99A H 0.8929 0.0952 0.5666 0.052 Uiso 1 1 calc R . .
H99B H 0.9032 0.0752 0.4974 0.052 Uiso 1 1 calc R . .
C100 C 0.9656(3) 0.1914(3) 0.5458(3) 0.0465(12) Uani 1 1 d . . .
H10A H 0.9553 0.2353 0.5778 0.056 Uiso 1 1 calc R . .
H10B H 0.9708 0.2106 0.5098 0.056 Uiso 1 1 calc R . .
C101 C 1.0439(3) 0.1755(3) 0.5654(3) 0.0509(13) Uani 1 1 d . . .
H10C H 1.0387 0.1561 0.6013 0.061 Uiso 1 1 calc R . .
H10D H 1.0544 0.1317 0.5333 0.061 Uiso 1 1 calc R . .
C102 C 1.1141(3) 0.2492(4) 0.5795(3) 0.0606(16) Uani 1 1 d . . .
H10E H 1.1623 0.2349 0.5915 0.073 Uiso 1 1 calc R . .
H10F H 1.1050 0.2924 0.6120 0.073 Uiso 1 1 calc R . .
H10G H 1.1206 0.2682 0.5439 0.073 Uiso 1 1 calc R . .
C103 C 0.4205(4) 0.1157(3) 0.6498(2) 0.0463(12) Uani 1 1 d . . .
H10H H 0.4446 0.0769 0.6633 0.056 Uiso 1 1 calc R . .
H10I H 0.3622 0.0952 0.6464 0.056 Uiso 1 1 calc R . .
C104 C 0.4473(4) 0.1997(4) 0.6988(3) 0.0563(15) Uani 1 1 d . . .
H10J H 0.4265 0.2396 0.6840 0.068 Uiso 1 1 calc R . .
H10K H 0.4228 0.1943 0.7349 0.068 Uiso 1 1 calc R . .
C105 C 0.5371(5) 0.2336(4) 0.7169(3) 0.0680(19) Uani 1 1 d . . .
H10L H 0.5624 0.2283 0.6800 0.082 Uiso 1 1 calc R . .
H10M H 0.5561 0.1994 0.7390 0.082 Uiso 1 1 calc R . .
C106 C 0.5656(6) 0.3229(4) 0.7556(3) 0.083(2) Uani 1 1 d . . .
H10N H 0.6209 0.3447 0.7494 0.100 Uiso 1 1 calc R . .
H10O H 0.5328 0.3539 0.7403 0.100 Uiso 1 1 calc R . .
C107 C 0.5636(7) 0.3391(5) 0.8185(4) 0.097(3) Uani 1 1 d . . .
H10P H 0.5093 0.3144 0.8249 0.116 Uiso 1 1 calc R . .
H10Q H 0.5746 0.3985 0.8362 0.116 Uiso 1 1 calc R . .
C108 C 0.6234(5) 0.3072(5) 0.8528(4) 0.081(2) Uani 1 1 d . . .
H10R H 0.6168 0.3202 0.8952 0.097 Uiso 1 1 calc R . .
H10S H 0.6778 0.3333 0.8486 0.097 Uiso 1 1 calc R . .
H10T H 0.6129 0.2483 0.8361 0.097 Uiso 1 1 calc R . .
C109 C 0.2229(3) 0.1616(3) 0.3943(3) 0.0452(12) Uani 1 1 d . . .
H10U H 0.2152 0.2054 0.4278 0.054 Uiso 1 1 calc R . .
H10V H 0.2229 0.1806 0.3581 0.054 Uiso 1 1 calc R . .
C110 C 0.1539(3) 0.0862(3) 0.3841(3) 0.0513(13) Uani 1 1 d . . .
H11A H 0.1566 0.0647 0.4189 0.062 Uiso 1 1 calc R . .
H11B H 0.1594 0.0440 0.3486 0.062 Uiso 1 1 calc R . .
C111 C 0.0721(3) 0.1033(4) 0.3747(3) 0.0520(14) Uani 1 1 d . . .
H11C H 0.0660 0.1449 0.4104 0.062 Uiso 1 1 calc R . .
H11D H 0.0693 0.1253 0.3401 0.062 Uiso 1 1 calc R . .
C112 C 0.0035(3) 0.0264(4) 0.3638(3) 0.0596(16) Uani 1 1 d . . .
H11E H 0.0121 -0.0161 0.3297 0.071 Uiso 1 1 calc R . .
H11F H 0.0052 0.0063 0.3994 0.071 Uiso 1 1 calc R . .
C113 C -0.0787(3) 0.0379(4) 0.3508(3) 0.0597(16) Uani 1 1 d . . .
H11G H -0.0881 0.0793 0.3852 0.072 Uiso 1 1 calc R . .
H11H H -0.0805 0.0588 0.3155 0.072 Uiso 1 1 calc R . .
C114 C -0.1440(4) -0.0387(4) 0.3392(4) 0.079(2) Uani 1 1 d . . .
H11I H -0.1953 -0.0273 0.3313 0.094 Uiso 1 1 calc R . .
H11J H -0.1433 -0.0592 0.3741 0.094 Uiso 1 1 calc R . .
H11K H -0.1361 -0.0795 0.3044 0.094 Uiso 1 1 calc R . .
C115 C 0.5461(3) -0.0740(3) 0.1173(2) 0.0416(11) Uani 1 1 d . . .
C116 C 0.5270(4) -0.1116(3) 0.1643(2) 0.0491(13) Uani 1 1 d . . .
H116 H 0.5176 -0.1678 0.1609 0.059 Uiso 1 1 calc R . .
C117 C 0.5250(3) -0.0521(3) 0.2140(2) 0.0446(12) Uani 1 1 d . . .
H117 H 0.5131 -0.0592 0.2515 0.053 Uiso 1 1 calc R . .
C118 C 0.5443(3) 0.0236(3) 0.1992(2) 0.0424(11) Uani 1 1 d . . .
C119 C 0.5483(3) 0.1008(3) 0.2395(2) 0.0411(11) Uani 1 1 d . . .
C120 C 0.5763(3) 0.1753(3) 0.2273(2) 0.0389(11) Uani 1 1 d . . .
C121 C 0.5904(3) 0.2532(3) 0.2711(2) 0.0416(11) Uani 1 1 d . . .
H121 H 0.5757 0.2631 0.3101 0.050 Uiso 1 1 calc R . .
C122 C 0.6288(3) 0.3098(3) 0.2459(2) 0.0434(12) Uani 1 1 d . . .
H122 H 0.6467 0.3666 0.2646 0.052 Uiso 1 1 calc R . .
C123 C 0.6375(3) 0.2686(3) 0.1858(2) 0.0410(11) Uani 1 1 d . . .
C124 C 0.6762(3) 0.3047(3) 0.1448(2) 0.0427(11) Uani 1 1 d . . .
C125 C 0.6790(3) 0.2644(3) 0.0851(2) 0.0406(11) Uani 1 1 d . . .
C126 C 0.7121(3) 0.3026(3) 0.0419(3) 0.0475(12) Uani 1 1 d . . .
H126 H 0.7384 0.3583 0.0492 0.057 Uiso 1 1 calc R . .
C127 C 0.6991(3) 0.2448(3) -0.0109(2) 0.0458(12) Uani 1 1 d . . .
H127 H 0.7130 0.2530 -0.0477 0.055 Uiso 1 1 calc R . .
C128 C 0.6602(3) 0.1682(3) -0.0017(2) 0.0423(11) Uani 1 1 d . . .
C129 C 0.6391(3) 0.0923(3) -0.0450(2) 0.0408(11) Uani 1 1 d . . .
C130 C 0.6076(3) 0.0176(3) -0.0341(2) 0.0406(11) Uani 1 1 d . . .
C131 C 0.5855(3) -0.0609(3) -0.0791(2) 0.0429(12) Uani 1 1 d . . .
H131 H 0.5881 -0.0703 -0.1207 0.051 Uiso 1 1 calc R . .
C132 C 0.5601(3) -0.1188(3) -0.0504(2) 0.0450(12) Uani 1 1 d . . .
H132 H 0.5422 -0.1758 -0.0684 0.054 Uiso 1 1 calc R . .
C133 C 0.5657(3) -0.0765(3) 0.0128(2) 0.0406(11) Uani 1 1 d . . .
C134 C 0.5469(3) -0.1156(3) 0.0571(2) 0.0434(12) Uani 1 1 d . . .
C135 C 0.7184(3) 0.3953(3) 0.1678(2) 0.0451(12) Uani 1 1 d . . .
H13A H 0.7636 0.4069 0.1455 0.054 Uiso 1 1 calc R . .
H13B H 0.7402 0.4082 0.2104 0.054 Uiso 1 1 calc R . .
C136 C 0.6645(3) 0.4521(3) 0.1619(3) 0.0468(12) Uani 1 1 d . . .
H13C H 0.6414 0.4386 0.1196 0.056 Uiso 1 1 calc R . .
H13D H 0.6203 0.4424 0.1855 0.056 Uiso 1 1 calc R . .
C137 C 0.7098(4) 0.5414(3) 0.1835(3) 0.0551(14) Uani 1 1 d . . .
H13E H 0.7527 0.5511 0.1588 0.066 Uiso 1 1 calc R . .
H13F H 0.7349 0.5539 0.2252 0.066 Uiso 1 1 calc R . .
C138 C 0.6577(4) 0.5995(3) 0.1808(3) 0.0570(15) Uani 1 1 d . . .
H13G H 0.6288 0.5838 0.1399 0.068 Uiso 1 1 calc R . .
H13H H 0.6177 0.5932 0.2083 0.068 Uiso 1 1 calc R . .
C139 C 0.7038(4) 0.6886(4) 0.1972(3) 0.0688(18) Uani 1 1 d . . .
H13I H 0.7441 0.6950 0.1700 0.083 Uiso 1 1 calc R . .
H13J H 0.6668 0.7213 0.1910 0.083 Uiso 1 1 calc R . .
C140 C 0.7449(5) 0.7216(4) 0.2612(4) 0.084(2) Uani 1 1 d . . .
H14A H 0.7733 0.7788 0.2689 0.101 Uiso 1 1 calc R . .
H14B H 0.7828 0.6906 0.2674 0.101 Uiso 1 1 calc R . .
H14C H 0.7053 0.7167 0.2885 0.101 Uiso 1 1 calc R . .
C141 C 0.6527(4) 0.0908(4) -0.1090(2) 0.0485(13) Uani 1 1 d . . .
H14D H 0.6092 0.0480 -0.1367 0.058 Uiso 1 1 calc R . .
H14E H 0.6498 0.1435 -0.1150 0.058 Uiso 1 1 calc R . .
C142 C 0.7318(5) 0.0754(5) -0.1254(3) 0.0727(19) Uani 1 1 d . . .
H14F H 0.7331 0.0207 -0.1231 0.087 Uiso 1 1 calc R . .
H14G H 0.7755 0.1155 -0.0960 0.087 Uiso 1 1 calc R . .
C143 C 0.7453(5) 0.0815(5) -0.1885(4) 0.079(2) Uani 1 1 d . . .
H14H H 0.7846 0.0514 -0.2028 0.094 Uiso 1 1 calc R . .
H14I H 0.6948 0.0549 -0.2158 0.094 Uiso 1 1 calc R . .
C144 C 0.7724(9) 0.1619(7) -0.1917(5) 0.132(5) Uani 1 1 d . . .
H14J H 0.8285 0.1834 -0.1730 0.159 Uiso 1 1 calc R . .
H14K H 0.7415 0.1954 -0.1676 0.159 Uiso 1 1 calc R . .
C145 C 0.7665(10) 0.1737(9) -0.2581(6) 0.155(6) Uani 1 1 d . . .
H14L H 0.7101 0.1540 -0.2764 0.186 Uiso 1 1 calc R . .
H14M H 0.7837 0.2325 -0.2542 0.186 Uiso 1 1 calc R . .
C146 C 0.8100(6) 0.1352(7) -0.2961(4) 0.108(3) Uani 1 1 d . . .
H14N H 0.8018 0.1451 -0.3350 0.129 Uiso 1 1 calc R . .
H14O H 0.7932 0.0767 -0.3009 0.129 Uiso 1 1 calc R . .
H14P H 0.8664 0.1561 -0.2797 0.129 Uiso 1 1 calc R . .
C147 C 0.5240(3) -0.2079(3) 0.0387(2) 0.0437(12) Uani 1 1 d . . .
H14Q H 0.4924 -0.2283 -0.0015 0.052 Uiso 1 1 calc R . .
H14R H 0.4900 -0.2268 0.0669 0.052 Uiso 1 1 calc R . .
C148 C 0.5960(3) -0.2445(3) 0.0375(3) 0.0466(12) Uani 1 1 d . . .
H14S H 0.6287 -0.2286 0.0076 0.056 Uiso 1 1 calc R . .
H14T H 0.6292 -0.2224 0.0771 0.056 Uiso 1 1 calc R . .
C149 C 0.5694(3) -0.3370(3) 0.0220(3) 0.0514(13) Uani 1 1 d . . .
H14U H 0.5339 -0.3582 -0.0166 0.062 Uiso 1 1 calc R . .
H14V H 0.5383 -0.3522 0.0528 0.062 Uiso 1 1 calc R . .
C150 C 0.6380(4) -0.3774(3) 0.0175(3) 0.0531(14) Uani 1 1 d . . .
H15A H 0.6741 -0.3556 0.0558 0.064 Uiso 1 1 calc R . .
H15B H 0.6685 -0.3634 -0.0140 0.064 Uiso 1 1 calc R . .
C151 C 0.6097(4) -0.4701(3) 0.0031(3) 0.0579(15) Uani 1 1 d . . .
H15C H 0.5780 -0.4924 -0.0371 0.069 Uiso 1 1 calc R . .
H15D H 0.5746 -0.4841 0.0323 0.069 Uiso 1 1 calc R . .
C152 C 0.6784(4) -0.5106(4) 0.0047(3) 0.0612(16) Uani 1 1 d . . .
H15E H 0.6568 -0.5695 -0.0046 0.073 Uiso 1 1 calc R . .
H15F H 0.7094 -0.4897 0.0446 0.073 Uiso 1 1 calc R . .
H15G H 0.7126 -0.4983 -0.0248 0.073 Uiso 1 1 calc R . .
C153 C 0.4208(5) 0.2946(6) 0.1907(4) 0.090(3) Uani 1 1 d . . .
H153 H 0.4628 0.2648 0.1895 0.108 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
Zn1 N1 2.043(5) . ?
Zn1 N2 2.045(5) . ?
Zn1 N4 2.050(5) . ?
Zn1 N3 2.052(5) . ?
Zn2 N5 2.039(5) . ?
Zn2 N7 2.040(5) . ?
Zn2 N6 2.048(5) . ?
Zn2 N8 2.049(5) . ?
Zn3 N12 2.036(5) . ?
Zn3 N10 2.047(5) . ?
Zn3 N11 2.049(4) . ?
Zn3 N9 2.052(4) . ?
Zn4 N15 2.036(5) . ?
Zn4 N13 2.037(5) . ?
Zn4 N16 2.046(5) . ?
Zn4 N14 2.048(5) . ?
Cl1 C153 1.759(9) . ?
Cl2 C153 1.757(10) . ?
Cl3 C153 1.721(10) . ?
N1 C4 1.375(7) . ?
N1 C1 1.393(7) . ?
N2 C6 1.371(7) . ?
N2 C9 1.406(7) . ?
N3 C14 1.374(7) . ?
N3 C11 1.387(7) . ?
N4 C19 1.382(7) . ?
N4 C16 1.402(7) . ?
N5 C39 1.391(7) . ?
N5 C42 1.399(7) . ?
N6 C44 1.382(7) . ?
N6 C47 1.398(7) . ?
N7 C52 1.381(7) . ?
N7 C49 1.388(7) . ?
N8 C54 1.374(7) . ?
N8 C57 1.387(7) . ?
N9 C80 1.380(7) . ?
N9 C77 1.401(6) . ?
N10 C82 1.378(6) . ?
N10 C85 1.396(6) . ?
N11 C90 1.391(6) . ?
N11 C87 1.399(6) . ?
N12 C92 1.391(7) . ?
N12 C95 1.399(6) . ?
N13 C118 1.385(7) . ?
N13 C115 1.412(6) . ?
N14 C120 1.389(7) . ?
N14 C123 1.397(7) . ?
N15 C125 1.396(7) . ?
N15 C128 1.400(7) . ?
N16 C133 1.382(7) . ?
N16 C130 1.394(7) . ?
C1 C20 1.403(8) . ?
C1 C2 1.444(8) . ?
C2 C3 1.369(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.438(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(8) . ?
C5 C6 1.399(8) . ?
C5 C43 1.531(8) . ?
C6 C7 1.445(8) . ?
C7 C8 1.355(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(8) . ?
C10 C11 1.409(9) . ?
C10 C21 1.541(8) . ?
C11 C12 1.453(8) . ?
C12 C13 1.345(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.460(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(8) . ?
C15 C16 1.407(8) . ?
C15 C27 1.530(8) . ?
C16 C17 1.447(8) . ?
C17 C18 1.357(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.458(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(8) . ?
C20 C33 1.539(8) . ?
C21 C22 1.527(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.559(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.537(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.546(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.477(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.549(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.531(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.525(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.535(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.528(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.516(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.484(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.484(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C58 1.379(8) . ?
C39 C40 1.461(8) . ?
C40 C41 1.359(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.450(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(8) . ?
C43 C44 1.403(7) . ?
C44 C45 1.437(8) . ?
C45 C46 1.347(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.430(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.408(8) . ?
C48 C49 1.400(8) . ?
C48 C59 1.541(7) . ?
C49 C50 1.450(7) . ?
C50 C51 1.347(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.453(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.408(8) . ?
C53 C54 1.402(8) . ?
C53 C65 1.536(9) . ?
C54 C55 1.452(9) . ?
C55 C56 1.364(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.439(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.414(8) . ?
C58 C71 1.526(7) . ?
C59 C60 1.545(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.532(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.534(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.523(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.537(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.504(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.551(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.504(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.248(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.504(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.541(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.518(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.528(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.511(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.513(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C96 1.394(7) . ?
C77 C78 1.459(7) . ?
C78 C79 1.355(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.442(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.405(7) . ?
C81 C82 1.410(6) . ?
C81 C119 1.515(7) . ?
C82 C83 1.451(7) . ?
C83 C84 1.356(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.448(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.395(7) . ?
C86 C87 1.411(7) . ?
C86 C97 1.525(7) . ?
C87 C88 1.441(7) . ?
C88 C89 1.364(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.447(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.404(7) . ?
C91 C92 1.409(7) . ?
C91 C103 1.526(7) . ?
C92 C93 1.448(7) . ?
C93 C94 1.342(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.446(8) . ?
C94 H94 0.9500 . ?
C95 C96 1.411(7) . ?
C96 C109 1.537(7) . ?
C97 C98 1.542(8) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.550(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.519(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.527(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.513(8) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C103 C104 1.566(8) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 C105 1.530(10) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 C106 1.545(9) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 C107 1.430(11) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 C108 1.567(10) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C109 C110 1.528(8) . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C110 C111 1.545(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.539(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.522(8) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.502(9) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 C134 1.413(7) . ?
C115 C116 1.447(8) . ?
C116 C117 1.359(8) . ?
C116 H116 0.9500 . ?
C117 C118 1.440(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.427(7) . ?
C119 C120 1.404(8) . ?
C120 C121 1.442(7) . ?
C121 C122 1.360(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.442(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.413(8) . ?
C124 C125 1.404(8) . ?
C124 C135 1.531(7) . ?
C125 C126 1.440(8) . ?
C126 C127 1.347(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.446(8) . ?
C127 H127 0.9500 . ?
C128 C129 1.405(7) . ?
C129 C130 1.404(8) . ?
C129 C141 1.528(7) . ?
C130 C131 1.455(7) . ?
C131 C132 1.375(8) . ?
C131 H131 0.9500 . ?
C132 C133 1.459(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.408(8) . ?
C134 C147 1.521(7) . ?
C135 C136 1.555(7) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C136 C137 1.522(8) . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C137 C138 1.537(8) . ?
C137 H13E 0.9900 . ?
C137 H13F 0.9900 . ?
C138 C139 1.525(9) . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?
C139 C140 1.517(11) . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.527(9) . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C142 C143 1.542(10) . ?
C142 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C143 C144 1.414(12) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C144 C145 1.623(15) . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C145 C146 1.364(16) . ?
C145 H14L 0.9900 . ?
C145 H14M 0.9900 . ?
C146 H14N 0.9800 . ?
C146 H14O 0.9800 . ?
C146 H14P 0.9800 . ?
C147 C148 1.545(7) . ?
C147 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C148 C149 1.528(8) . ?
C148 H14S 0.9900 . ?
C148 H14T 0.9900 . ?
C149 C150 1.532(7) . ?
C149 H14U 0.9900 . ?
C149 H14V 0.9900 . ?
C150 C151 1.536(8) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.541(8) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C153 H153 1.0000 . ?
