#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100387.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_7100387
loop_
_publ_author_name
'J. Sanders'
'Maxwell Gunter'
'Thibaut Jarrosson'
'Amy L. Kieran'
'Sofia Ioana Pascu'
_publ_section_title
;
Dynamic synthesis of a macrocycle containing a
porphyrin and an electron donor
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418811j
_journal_year                    2005
_chemical_formula_moiety
;
2(C80 H100 N4 O4 S4 Zn)
;
_chemical_formula_sum            'C160 H200 N8 O8 S8 Zn2'
_chemical_formula_weight         2750.69
_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                95.4860(11)
_cell_angle_beta                 99.0310(11)
_cell_angle_gamma                106.4290(13)
_cell_formula_units_Z            2
_cell_length_a                   17.5480(4)
_cell_length_b                   19.9870(5)
_cell_length_c                   25.2150(9)
_cell_measurement_temperature    180
_cell_volume                     8285.5(4)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.102
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100387
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.04152(16) 0.19276(12) 0.32409(10) 0.0761 1.0000 Uani . . . . . .
N1 N 0.0646(11) 0.1142(9) 0.2779(7) 0.0779 1.0000 Uani . . . . . .
N2 N 0.1506(11) 0.2117(8) 0.3786(6) 0.0681 1.0000 Uani . . . . . .
N3 N 0.0093(14) 0.2671(8) 0.3740(7) 0.0768 1.0000 Uani . . . . . .
N4 N -0.0661(10) 0.1696(9) 0.2704(7) 0.0716 1.0000 Uani . . . . . .
C1 C 0.0171(13) 0.0682(11) 0.2323(8) 0.0682 1.0000 Uani . . . . . .
C2 C 0.0586(14) 0.0174(10) 0.2163(8) 0.0742 1.0000 Uani . . . . . .
C3 C 0.1312(14) 0.0374(12) 0.2500(10) 0.0920 1.0000 Uani . . . . . .
C4 C 0.1318(14) 0.0951(11) 0.2882(8) 0.0759 1.0000 Uani . . . . . .
C5 C 0.1986(14) 0.1251(11) 0.3279(11) 0.0914 1.0000 Uani . . . . . .
C6 C 0.2068(14) 0.1808(13) 0.3705(10) 0.0877 1.0000 Uani . . . . . .
C7 C 0.2756(18) 0.2124(15) 0.4151(13) 0.1176 1.0000 Uani . . . . . .
C8 C 0.2549(17) 0.2566(12) 0.4471(9) 0.0928 1.0000 Uani . . . . . .
C9 C 0.1733(17) 0.2598(12) 0.4268(10) 0.0880 1.0000 Uani . . . . . .
C10 C 0.1333(17) 0.3046(11) 0.4466(8) 0.0780 1.0000 Uani . . . . . .
C11 C 0.0575(18) 0.3049(10) 0.4221(10) 0.0953 1.0000 Uani . . . . . .
C12 C 0.010(2) 0.3500(13) 0.4416(11) 0.1203 1.0000 Uani . . . . . .
C13 C -0.056(2) 0.3366(14) 0.4051(13) 0.1209 1.0000 Uani . . . . . .
C14 C -0.0582(19) 0.2845(13) 0.3601(13) 0.0967 1.0000 Uani . . . . . .
C15 C -0.1171(19) 0.2566(13) 0.3175(10) 0.0988 1.0000 Uani . . . . . .
C16 C -0.1225(15) 0.2040(10) 0.2722(9) 0.0766 1.0000 Uani . . . . . .
C17 C -0.1889(16) 0.1774(15) 0.2286(9) 0.1007 1.0000 Uani . . . . . .
C18 C -0.1746(14) 0.1222(11) 0.1979(8) 0.0761 1.0000 Uani . . . . . .
C19 C -0.0959(15) 0.1176(12) 0.2266(8) 0.0739 1.0000 Uani . . . . . .
C20 C -0.0582(13) 0.0710(9) 0.2098(8) 0.0627 1.0000 Uani . . . . . .
C32 C -0.175(2) 0.0414(17) 0.4070(14) 0.1669 1.0000 Uani . U . . . .
C33 C -0.128(2) 0.1154(17) 0.4143(14) 0.1679 1.0000 Uani . U . . . .
C34 C -0.077(2) 0.1453(16) 0.4626(14) 0.1686 1.0000 Uani . U . . . .
C35 C -0.061(2) 0.1019(17) 0.5006(13) 0.1683 1.0000 Uani . U . . . .
C36 C -0.088(3) -0.0085(18) 0.5366(14) 0.1671 1.0000 Uani . U . . . .
C37 C -0.138(2) -0.0807(18) 0.5255(14) 0.1672 1.0000 Uani . U . . . .
C38 C -0.187(2) -0.1132(17) 0.4783(14) 0.1680 1.0000 Uani . U . . . .
C39 C -0.202(2) -0.0706(17) 0.4420(13) 0.1680 1.0000 Uani . U . . . .
C40 C -0.168(2) 0.0001(18) 0.4458(13) 0.1667 1.0000 Uani . U . . . .
C41 C -0.106(2) 0.0310(17) 0.4938(13) 0.1672 1.0000 Uani . U . . . .
S1 S -0.3459(6) -0.1948(5) 0.1128(4) 0.180(3) 1.0000 Uiso D U . . . .
S2 S -0.3812(7) -0.1166(6) 0.1426(5) 0.198(3) 1.0000 Uiso D U . . . .
O1 O -0.2886(16) -0.0729(15) 0.2575(10) 0.194(7) 1.0000 Uiso D U . . . .
O2 O -0.2337(15) 0.0090(13) 0.3632(11) 0.177(6) 1.0000 Uiso D U . . . .
O3 O -0.0300(16) 0.0236(13) 0.5775(11) 0.184(6) 1.0000 Uiso D U . . . .
O4 O 0.0379(17) 0.0744(16) 0.6917(11) 0.212(6) 1.0000 Uiso D U . . . .
C21 C -0.1032(11) 0.0151(10) 0.1599(8) 0.071(5) 1.0000 Uiso . . . . . .
C22 C -0.0979(12) 0.0282(10) 0.1084(8) 0.078(6) 1.0000 Uiso . . . . . .
C23 C -0.1353(12) -0.0243(11) 0.0645(8) 0.080(6) 1.0000 Uiso . . . . . .
C24 C -0.1806(13) -0.0880(12) 0.0720(9) 0.092(6) 1.0000 Uiso . . . . . .
C25 C -0.1921(13) -0.1052(11) 0.1216(9) 0.089(6) 1.0000 Uiso . . . . . .
C26 C -0.1551(13) -0.0507(12) 0.1690(9) 0.092(6) 1.0000 Uiso . . . . . .
C27 C -0.2372(12) -0.1778(19) 0.1359(14) 0.173(5) 1.0000 Uiso D U . . . .
C28 C -0.418(2) -0.136(2) 0.2051(11) 0.201(5) 1.0000 Uiso D U . . . .
C29 C -0.348(2) -0.144(2) 0.2483(16) 0.204(7) 1.0000 Uiso D U . . . .
C30 C -0.313(2) -0.0140(17) 0.2729(15) 0.187(6) 1.0000 Uiso D U . . . .
C31 C -0.247(2) 0.0429(18) 0.3171(13) 0.181(6) 1.0000 Uiso D U . . . .
C42 C -0.013(2) -0.0156(19) 0.6200(14) 0.191(6) 1.0000 Uiso D U . . . .
C43 C 0.064(2) 0.026(2) 0.6616(15) 0.200(6) 1.0000 Uiso D U . . . .
C44 C 0.019(3) 0.132(2) 0.6712(18) 0.224(5) 1.0000 Uiso D U . . . .
C46 C 0.172(3) 0.3428(19) 0.6474(19) 0.229(6) 1.0000 Uiso D U . . . .
C47 C 0.1974(16) 0.3728(15) 0.6019(11) 0.114(8) 1.0000 Uiso . . . . . .
C48 C 0.1573(17) 0.3240(15) 0.5475(12) 0.128(9) 1.0000 Uiso . . . . . .
C49 C 0.1710(15) 0.3479(14) 0.4988(11) 0.110(8) 1.0000 Uiso . . . . . .
C50 C 0.2239(16) 0.4180(15) 0.5010(11) 0.122(8) 1.0000 Uiso . . . . . .
C51 C 0.2543(19) 0.4587(18) 0.5541(15) 0.154(11) 1.0000 Uiso . . . . . .
C52 C 0.2432(18) 0.4305(17) 0.5967(12) 0.129(9) 1.0000 Uiso . . . . . .
C53 C 0.0259(18) 0.4016(16) 0.4944(12) 0.147(10) 1.0000 Uiso . . . . . .
C54 C -0.2337(13) 0.0814(11) 0.1477(9) 0.086(6) 1.0000 Uiso . . . . . .
C55 C 0.0315(14) -0.0462(12) 0.1722(9) 0.098(7) 1.0000 Uiso . . . . . .
C56 C 0.3194(18) 0.3016(16) 0.4985(12) 0.146(10) 1.0000 Uiso . . . . . .
C57 C -0.1341(11) 0.3666(12) 0.4127(10) 0.345(6) 1.0000 Uiso D U . . . .
C58 C -0.2075(10) 0.3161(12) 0.4297(9) 0.352(5) 1.0000 Uiso D U . . . .
C59 C -0.2827(10) 0.3431(11) 0.4206(8) 0.363(5) 1.0000 Uiso D U . . . .
C60 C -0.3433(10) 0.3023(11) 0.3683(8) 0.371(5) 1.0000 Uiso D U . . . .
C61 C -0.4183(11) 0.3297(11) 0.3588(8) 0.375(6) 1.0000 Uiso D U . . . .
C62 C -0.4822(12) 0.2836(13) 0.3094(9) 0.378(6) 1.0000 Uiso D U . . . .
C63 C -0.2568(8) 0.2072(7) 0.2175(6) 0.216(4) 1.0000 Uiso D U . . . .
C64 C -0.3233(7) 0.1714(7) 0.2476(6) 0.220(3) 1.0000 Uiso D U . . . .
C65 C -0.3947(7) 0.2032(7) 0.2395(6) 0.225(3) 1.0000 Uiso D U . . . .
C66 C -0.4567(7) 0.1692(7) 0.2741(6) 0.233(3) 1.0000 Uiso D U . . . .
C67 C -0.5415(7) 0.1367(7) 0.2371(6) 0.243(3) 1.0000 Uiso D U . . . .
C68 C -0.5740(8) 0.1991(8) 0.2230(7) 0.249(4) 1.0000 Uiso D U . . . .
C69 C 0.1921(17) -0.0106(17) 0.2559(14) 0.319(10) 1.0000 Uiso D U . . . .
C70 C 0.2487(17) 0.0150(15) 0.2159(11) 0.325(10) 1.0000 Uiso D U . . . .
C71 C 0.3334(16) 0.0052(14) 0.2356(10) 0.332(10) 1.0000 Uiso D U . . . .
C72 C 0.3874(16) 0.0230(13) 0.1920(11) 0.338(10) 1.0000 Uiso D U . . . .
C73 C 0.4248(17) -0.0380(14) 0.1810(11) 0.341(10) 1.0000 Uiso D U . . . .
C74 C 0.5014(17) -0.0108(16) 0.1557(14) 0.342(10) 1.0000 Uiso D U . . . .
C75 C 0.3573(15) 0.1981(12) 0.4133(11) 0.275(7) 1.0000 Uiso D U . . . .
C76 C 0.3632(14) 0.1450(11) 0.4525(9) 0.281(7) 1.0000 Uiso D U . . . .
C77 C 0.3032(13) 0.0716(11) 0.4322(9) 0.292(7) 1.0000 Uiso D U . . . .
C78 C 0.3398(13) 0.0133(11) 0.4524(10) 0.302(7) 1.0000 Uiso D U . . . .
C79 C 0.2702(15) -0.0504(11) 0.4608(9) 0.309(7) 1.0000 Uiso D U . . . .
C80 C 0.2314(17) -0.1011(12) 0.4076(10) 0.312(8) 1.0000 Uiso D U . . . .
Zn101 Zn -0.03932(13) 0.30083(12) 0.17343(10) 0.0633 1.0000 Uani . . . . . .
N101 N -0.0343(10) 0.3777(8) 0.2371(7) 0.0634 1.0000 Uani . . . . . .
N102 N 0.0739(10) 0.2979(9) 0.2058(7) 0.0723 1.0000 Uani . . . . . .
N103 N -0.0378(9) 0.2317(7) 0.1061(7) 0.0659 1.0000 Uani . . . . . .
N104 N -0.1465(10) 0.3081(8) 0.1398(6) 0.0780 1.0000 Uani . . . . . .
C101 C -0.0903(14) 0.4094(9) 0.2407(8) 0.0734 1.0000 Uani . . . . . .
C102 C -0.0627(17) 0.4593(12) 0.2916(10) 0.0964 1.0000 Uani . . . . . .
C103 C 0.0102(15) 0.4533(12) 0.3145(9) 0.0968 1.0000 Uani . . . . . .
C104 C 0.0264(14) 0.3992(11) 0.2794(8) 0.0763 1.0000 Uani . . . . . .
C105 C 0.0947(14) 0.3777(12) 0.2914(8) 0.0709 1.0000 Uani . . . . . .
C106 C 0.1164(14) 0.3303(12) 0.2568(10) 0.0742 1.0000 Uani . . . . . .
C107 C 0.1886(13) 0.3101(11) 0.2671(11) 0.0849 1.0000 Uani . . . . . .
C108 C 0.1894(12) 0.2656(11) 0.2244(9) 0.0661 1.0000 Uani . . . . . .
C109 C 0.1184(13) 0.2599(11) 0.1890(9) 0.0654 1.0000 Uani . . . . . .
C110 C 0.0972(12) 0.2177(10) 0.1318(10) 0.0714 1.0000 Uani . . . . . .
C111 C 0.0257(12) 0.2087(10) 0.0975(10) 0.0810 1.0000 Uani . . . . . .
C112 C 0.0013(12) 0.1709(9) 0.0390(8) 0.0672 1.0000 Uani . . . . . .
C113 C -0.0747(12) 0.1665(10) 0.0215(8) 0.0761 1.0000 Uani . . . . . .
C114 C -0.0986(11) 0.2099(9) 0.0653(8) 0.0546 1.0000 Uani . . . . . .
C115 C -0.1724(11) 0.2187(10) 0.0576(8) 0.0674 1.0000 Uani . . . . . .
C116 C -0.1988(12) 0.2655(10) 0.0928(9) 0.0661 1.0000 Uani . . . . . .
C117 C -0.2745(10) 0.2779(10) 0.0835(8) 0.0586 1.0000 Uani . . . . . .
C118 C -0.2729(10) 0.3314(10) 0.1212(9) 0.0655 1.0000 Uani . . . . . .
C119 C -0.1924(12) 0.3507(10) 0.1582(9) 0.0712 1.0000 Uani . . . . . .
C120 C -0.1681(11) 0.3979(10) 0.2053(8) 0.0727 1.0000 Uani . . . . . .
C132 C 0.0545(16) 0.5930(13) 0.0288(10) 0.1079 1.0000 Uani . U . . . .
C133 C 0.1173(17) 0.6161(13) 0.0025(10) 0.1077 1.0000 Uani . U . . . .
C134 C 0.1910(17) 0.6126(13) 0.0157(11) 0.1074 1.0000 Uani . U . . . .
C135 C 0.2048(15) 0.5817(13) 0.0614(10) 0.1063 1.0000 Uani . U . . . .
C136 C 0.1555(15) 0.5194(12) 0.1353(10) 0.1018 1.0000 Uani . U . . . .
C137 C 0.0985(15) 0.4912(12) 0.1646(10) 0.1023 1.0000 Uani . U . . . .
C138 C 0.0188(15) 0.4995(12) 0.1449(10) 0.1033 1.0000 Uani . U . . . .
C139 C 0.0066(15) 0.5323(12) 0.1011(10) 0.1032 1.0000 Uani . U . . . .
C140 C 0.0664(15) 0.5599(12) 0.0737(10) 0.1026 1.0000 Uani . U . . . .
C141 C 0.1415(16) 0.5519(12) 0.0872(10) 0.1030 1.0000 Uani . U . . . .
S101 S -0.3132(8) 0.5309(6) 0.0665(5) 0.205(3) 1.0000 Uiso D U . . . .
S102 S -0.3307(8) 0.6018(6) 0.1194(5) 0.205(4) 1.0000 Uiso D U . . . .
S103 S 0.4440(4) 0.2661(4) 0.0934(3) 0.115(2) 1.0000 Uiso D U . . . .
S104 S 0.4379(5) 0.3260(4) 0.1615(3) 0.124(2) 1.0000 Uiso D U . . . .
O101 O -0.1487(14) 0.6624(12) -0.0008(9) 0.166(5) 1.0000 Uiso D U . . . .
O102 O -0.0232(12) 0.5994(10) 0.0150(8) 0.133(5) 1.0000 Uiso D U . . . .
O103 O 0.2351(11) 0.5158(9) 0.1504(7) 0.125(4) 1.0000 Uiso D U . . . .
C121 C -0.2191(11) 0.4428(10) 0.2151(7) 0.069(5) 1.0000 Uiso . . . . . .
C122 C -0.2768(13) 0.4231(11) 0.2493(9) 0.092(6) 1.0000 Uiso . . . . . .
C123 C -0.3337(14) 0.4592(13) 0.2582(10) 0.106(7) 1.0000 Uiso . . . . . .
C124 C -0.3227(13) 0.5185(12) 0.2325(9) 0.093(7) 1.0000 Uiso . . . . . .
C125 C -0.2638(13) 0.5431(11) 0.2061(8) 0.085(6) 1.0000 Uiso . . . . . .
C126 C -0.2107(12) 0.5053(10) 0.1956(8) 0.077(6) 1.0000 Uiso . . . . . .
C127 C -0.255(2) 0.607(2) 0.1791(12) 0.199(6) 1.0000 Uiso D U . . . .
C128 C -0.2144(15) 0.5784(18) 0.0533(15) 0.194(5) 1.0000 Uiso D U . . . .
C129 C -0.2228(18) 0.6298(18) 0.0121(14) 0.180(5) 1.0000 Uiso D U . . . .
C130 C -0.1294(17) 0.6246(16) -0.0440(12) 0.154(5) 1.0000 Uiso D U . . . .
C131 C -0.0373(16) 0.6335(15) -0.0311(11) 0.142(5) 1.0000 Uiso D U . . . .
C146 C 0.3452(11) 0.2431(13) 0.0492(9) 0.111(4) 1.0000 Uiso D U . . . .
C147 C 0.2768(12) 0.1973(10) 0.0733(8) 0.075(5) 1.0000 Uiso . . . . . .
C148 C 0.2195(11) 0.2274(9) 0.0920(7) 0.065(5) 1.0000 Uiso . . . . . .
C149 C 0.1559(11) 0.1887(9) 0.1159(7) 0.065(5) 1.0000 Uiso . . . . . .
C150 C 0.1499(12) 0.1186(11) 0.1177(8) 0.086(6) 1.0000 Uiso . . . . . .
C151 C 0.2690(14) 0.1270(12) 0.0787(9) 0.096(7) 1.0000 Uiso . . . . . .
C152 C 0.2078(14) 0.0868(12) 0.1001(9) 0.099(7) 1.0000 Uiso . . . . . .
C153 C 0.2578(15) 0.2328(12) 0.2260(9) 0.103(7) 1.0000 Uiso . . . . . .
C154 C -0.3442(13) 0.3586(11) 0.1233(9) 0.094(7) 1.0000 Uiso . . . . . .
C155 C 0.0512(12) 0.1374(11) 0.0081(8) 0.084(6) 1.0000 Uiso . . . . . .
C156 C -0.0980(17) 0.5159(15) 0.3169(11) 0.131(9) 1.0000 Uiso . . . . . .
C157 C -0.1282(11) 0.1340(12) -0.0325(10) 0.134(6) 1.0000 Uiso D U . . . .
C158 C -0.1347(10) 0.1854(12) -0.0728(9) 0.143(5) 1.0000 Uiso D U . . . .
C159 C -0.0552(10) 0.2161(11) -0.0927(8) 0.156(5) 1.0000 Uiso D U . . . .
C160 C -0.0688(10) 0.2577(11) -0.1406(8) 0.165(5) 1.0000 Uiso D U . . . .
C161 C 0.0124(11) 0.2928(11) -0.1579(8) 0.171(6) 1.0000 Uiso D U . . . .
C162 C -0.0035(12) 0.3283(13) -0.2095(9) 0.175(6) 1.0000 Uiso D U . . . .
C163 C -0.3442(8) 0.2402(7) 0.0358(6) 0.071(4) 1.0000 Uiso D U . . . .
C164 C -0.4028(7) 0.1776(7) 0.0544(6) 0.072(3) 1.0000 Uiso D U . . . .
C165 C -0.4788(7) 0.1417(7) 0.0102(6) 0.075(3) 1.0000 Uiso D U . . . .
C166 C -0.5367(7) 0.0797(7) 0.0299(6) 0.079(3) 1.0000 Uiso D U . . . .
C167 C -0.6125(7) 0.0432(7) -0.0144(6) 0.086(3) 1.0000 Uiso D U . . . .
C168 C -0.6680(8) -0.0207(8) 0.0036(7) 0.091(4) 1.0000 Uiso D U . . . .
C169 C 0.0625(17) 0.4948(17) 0.3661(14) 0.302(10) 1.0000 Uiso D U . . . .
C170 C 0.1300(17) 0.5568(15) 0.3526(11) 0.308(10) 1.0000 Uiso D U . . . .
C171 C 0.2043(16) 0.5771(14) 0.3997(10) 0.317(10) 1.0000 Uiso D U . . . .
C172 C 0.2701(16) 0.6420(13) 0.3902(11) 0.324(10) 1.0000 Uiso D U . . . .
C173 C 0.3491(17) 0.6563(14) 0.4335(11) 0.328(10) 1.0000 Uiso D U . . . .
C174 C 0.4003(17) 0.7341(16) 0.4400(14) 0.330(10) 1.0000 Uiso D U . . . .
C175 C 0.2489(15) 0.3396(12) 0.3216(11) 0.203(7) 1.0000 Uiso D U . . . .
C176 C 0.3168(14) 0.4095(11) 0.3188(9) 0.210(7) 1.0000 Uiso D U . . . .
C177 C 0.3742(13) 0.4336(11) 0.3761(9) 0.222(7) 1.0000 Uiso D U . . . .
C178 C 0.4443(13) 0.5011(11) 0.3760(10) 0.234(7) 1.0000 Uiso D U . . . .
C179 C 0.4915(15) 0.5315(11) 0.4354(9) 0.242(7) 1.0000 Uiso D U . . . .
C180 C 0.5210(17) 0.4751(12) 0.4624(10) 0.246(8) 1.0000 Uiso D U . . . .
S30 S 0.2337(12) 0.2878(10) 0.6703(8) 0.234(5) 0.7288 Uiso D U . 2 1 .
S40 S 0.1677(12) 0.2314(10) 0.7203(8) 0.236(5) 0.7288 Uiso D U . 2 1 .
C450 C 0.0617(18) 0.191(3) 0.719(2) 0.231(6) 0.7288 Uiso D U . 2 1 .
S31 S 0.179(3) 0.2546(19) 0.654(2) 0.227(6) 0.2712 Uiso D U . 2 2 .
S41 S 0.101(3) 0.294(3) 0.688(2) 0.230(6) 0.2712 Uiso D U . 2 2 .
C451 C 0.031(7) 0.208(2) 0.658(5) 0.227(6) 0.2712 Uiso D U . 2 2 .
C921 C 0.248(3) 0.459(2) 0.177(2) 0.121(5) 0.4465 Uiso D U . 1 2 .
C931 C 0.333(3) 0.448(3) 0.1774(18) 0.119(6) 0.4465 Uiso D U . 1 2 .
C941 C 0.415(3) 0.434(3) 0.114(2) 0.118(5) 0.4465 Uiso D U . 1 2 .
C951 C 0.460(6) 0.4168(19) 0.149(4) 0.121(5) 0.4465 Uiso D U . 1 2 .
O1041 O 0.337(2) 0.4198(19) 0.1249(14) 0.117(6) 0.4465 Uiso D U . 1 2 .
C920 C 0.258(2) 0.502(3) 0.2035(12) 0.123(5) 0.5535 Uiso D U . 1 1 .
C930 C 0.350(2) 0.514(2) 0.2070(17) 0.123(5) 0.5535 Uiso D U . 1 1 .
C940 C 0.448(2) 0.470(2) 0.1754(19) 0.123(5) 0.5535 Uiso D U . 1 1 .
C950 C 0.473(5) 0.4129(15) 0.142(3) 0.123(5) 0.5535 Uiso D U . 1 1 .
O1040 O 0.3656(19) 0.4639(17) 0.1705(13) 0.123(5) 0.5535 Uiso D U . 1 1 .
H51 H 0.2458 0.1066 0.3273 0.1074 1.0000 Uiso . . . . . .
H151 H -0.1651 0.2743 0.3164 0.1289 1.0000 Uiso . . . . . .
H331 H -0.1323 0.1439 0.3841 0.1988 1.0000 Uiso . . . . . .
H341 H -0.0516 0.1976 0.4709 0.1990 1.0000 Uiso . . . . . .
H351 H -0.0168 0.1222 0.5332 0.1983 1.0000 Uiso . . . . . .
H371 H -0.1359 -0.1095 0.5558 0.1976 1.0000 Uiso . . . . . .
H381 H -0.2116 -0.1656 0.4705 0.1981 1.0000 Uiso . . . . . .
H391 H -0.2436 -0.0941 0.4083 0.1981 1.0000 Uiso . . . . . .
H221 H -0.0667 0.0761 0.1023 0.0937 1.0000 Uiso . . . . . .
H231 H -0.1285 -0.0148 0.0270 0.0956 1.0000 Uiso . . . . . .
H241 H -0.2073 -0.1245 0.0394 0.1100 1.0000 Uiso . . . . . .
H261 H -0.1655 -0.0590 0.2060 0.1098 1.0000 Uiso . . . . . .
H271 H -0.2251 -0.1770 0.1761 0.2075 1.0000 Uiso . . . . . .
H272 H -0.2192 -0.2156 0.1175 0.2075 1.0000 Uiso . . . . . .
H281 H -0.4638 -0.1813 0.1972 0.2406 1.0000 Uiso . . . . . .
H282 H -0.4373 -0.0970 0.2196 0.2406 1.0000 Uiso . . . . . .
H291 H -0.3677 -0.1567 0.2824 0.2449 1.0000 Uiso . . . . . .
H292 H -0.3251 -0.1810 0.2339 0.2449 1.0000 Uiso . . . . . .
H301 H -0.3634 -0.0302 0.2878 0.2245 1.0000 Uiso . . . . . .
H302 H -0.3241 0.0085 0.2400 0.2245 1.0000 Uiso . . . . . .
H311 H -0.2672 0.0836 0.3269 0.2174 1.0000 Uiso . . . . . .
H312 H -0.1957 0.0601 0.3033 0.2174 1.0000 Uiso . . . . . .
H421 H -0.0602 -0.0266 0.6392 0.2298 1.0000 Uiso . . . . . .
H422 H -0.0063 -0.0606 0.6037 0.2298 1.0000 Uiso . . . . . .
H431 H 0.0842 -0.0054 0.6851 0.2399 1.0000 Uiso . . . . . .
H432 H 0.1085 0.0507 0.6430 0.2399 1.0000 Uiso . . . . . .
H441 H -0.0283 0.1417 0.6843 0.2692 1.0000 Uiso . . . . . .
H442 H 0.0089 0.1263 0.6306 0.2692 1.0000 Uiso . . . . . .
H4501 H 0.0563 0.1710 0.7540 0.2775 0.7288 Uiso . . . 2 1 .
H4502 H 0.0340 0.2287 0.7176 0.2775 0.7288 Uiso . . . 2 1 .
H4551 H -0.0235 0.2146 0.6583 0.2725 0.2712 Uiso . . . 2 2 .
H4552 H 0.0392 0.2037 0.6192 0.2725 0.2712 Uiso . . . 2 2 .
H461 H 0.1775 0.3814 0.6775 0.2747 1.0000 Uiso . . . . . .
H462 H 0.1137 0.3134 0.6368 0.2747 1.0000 Uiso . . . . . .
H481 H 0.1215 0.2751 0.5472 0.1540 1.0000 Uiso . . . . . .
H501 H 0.2387 0.4373 0.4675 0.1464 1.0000 Uiso . . . . . .
H511 H 0.2847 0.5099 0.5577 0.1853 1.0000 Uiso . . . . . .
H521 H 0.2768 0.4597 0.6314 0.1545 1.0000 Uiso . . . . . .
H531 H -0.0192 0.4231 0.4936 0.1759 1.0000 Uiso . . . . . .
H532 H 0.0288 0.3756 0.5262 0.1759 1.0000 Uiso . . . . . .
H533 H 0.0783 0.4397 0.4975 0.1759 1.0000 Uiso . . . . . .
H541 H -0.2130 0.0441 0.1314 0.1034 1.0000 Uiso . . . . . .
H542 H -0.2873 0.0589 0.1574 0.1034 1.0000 Uiso . . . . . .
H543 H -0.2402 0.1142 0.1209 0.1034 1.0000 Uiso . . . . . .
H551 H 0.0754 -0.0691 0.1727 0.1179 1.0000 Uiso . . . . . .
H552 H -0.0185 -0.0807 0.1789 0.1179 1.0000 Uiso . . . . . .
H553 H 0.0197 -0.0308 0.1360 0.1179 1.0000 Uiso . . . . . .
H561 H 0.2949 0.3329 0.5189 0.1751 1.0000 Uiso . . . . . .
H562 H 0.3359 0.2692 0.5226 0.1751 1.0000 Uiso . . . . . .
H563 H 0.3680 0.3311 0.4864 0.1751 1.0000 Uiso . . . . . .
H571 H -0.1131 0.4094 0.4410 0.4136 1.0000 Uiso . . . . . .
H572 H -0.1541 0.3802 0.3772 0.4136 1.0000 Uiso . . . . . .
H581 H -0.1931 0.3124 0.4690 0.4223 1.0000 Uiso . . . . . .
H582 H -0.2211 0.2685 0.4076 0.4223 1.0000 Uiso . . . . . .
H591 H -0.3102 0.3363 0.4524 0.4351 1.0000 Uiso . . . . . .
H592 H -0.2646 0.3944 0.4173 0.4351 1.0000 Uiso . . . . . .
H601 H -0.3617 0.2511 0.3718 0.4448 1.0000 Uiso . . . . . .
H602 H -0.3156 0.3088 0.3366 0.4448 1.0000 Uiso . . . . . .
H611 H -0.4431 0.3276 0.3920 0.4501 1.0000 Uiso . . . . . .
H612 H -0.4008 0.3796 0.3517 0.4501 1.0000 Uiso . . . . . .
H621 H -0.5300 0.3018 0.3038 0.4531 1.0000 Uiso . . . . . .
H622 H -0.5001 0.2336 0.3164 0.4531 1.0000 Uiso . . . . . .
H623 H -0.4577 0.2856 0.2761 0.4531 1.0000 Uiso . . . . . .
H631 H -0.2373 0.2591 0.2305 0.2597 1.0000 Uiso . . . . . .
H632 H -0.2789 0.1984 0.1776 0.2597 1.0000 Uiso . . . . . .
H641 H -0.2998 0.1783 0.2872 0.2635 1.0000 Uiso . . . . . .
H642 H -0.3440 0.1199 0.2333 0.2635 1.0000 Uiso . . . . . .
H651 H -0.3740 0.2553 0.2514 0.2705 1.0000 Uiso . . . . . .
H652 H -0.4214 0.1932 0.2003 0.2705 1.0000 Uiso . . . . . .
H661 H -0.4591 0.2059 0.3030 0.2798 1.0000 Uiso . . . . . .
H662 H -0.4397 0.1313 0.2912 0.2798 1.0000 Uiso . . . . . .
H671 H -0.5788 0.1051 0.2567 0.2917 1.0000 Uiso . . . . . .
H672 H -0.5370 0.1091 0.2031 0.2917 1.0000 Uiso . . . . . .
H681 H -0.6288 0.1801 0.1990 0.2984 1.0000 Uiso . . . . . .
H682 H -0.5779 0.2266 0.2572 0.2984 1.0000 Uiso . . . . . .
H683 H -0.5361 0.2306 0.2036 0.2984 1.0000 Uiso . . . . . .
H691 H 0.2234 -0.0023 0.2939 0.3830 1.0000 Uiso . . . . . .
H692 H 0.1615 -0.0619 0.2453 0.3830 1.0000 Uiso . . . . . .
H701 H 0.2555 0.0661 0.2140 0.3902 1.0000 Uiso . . . . . .
H702 H 0.2243 -0.0130 0.1791 0.3902 1.0000 Uiso . . . . . .
H711 H 0.3605 0.0374 0.2705 0.3990 1.0000 Uiso . . . . . .
H712 H 0.3260 -0.0448 0.2416 0.3990 1.0000 Uiso . . . . . .
H721 H 0.4318 0.0682 0.2057 0.4056 1.0000 Uiso . . . . . .
H722 H 0.3536 0.0279 0.1577 0.4056 1.0000 Uiso . . . . . .
H731 H 0.4403 -0.0550 0.2159 0.4095 1.0000 Uiso . . . . . .
H732 H 0.3840 -0.0777 0.1551 0.4095 1.0000 Uiso . . . . . .
H741 H 0.5251 -0.0501 0.1487 0.4109 1.0000 Uiso . . . . . .
H742 H 0.5423 0.0288 0.1815 0.4109 1.0000 Uiso . . . . . .
H743 H 0.4860 0.0061 0.1208 0.4109 1.0000 Uiso . . . . . .
H751 H 0.4031 0.2428 0.4253 0.3295 1.0000 Uiso . . . . . .
H752 H 0.3584 0.1779 0.3757 0.3295 1.0000 Uiso . . . . . .
H761 H 0.3524 0.1631 0.4880 0.3371 1.0000 Uiso . . . . . .
H762 H 0.4193 0.1410 0.4578 0.3371 1.0000 Uiso . . . . . .
H771 H 0.2523 0.0681 0.4463 0.3504 1.0000 Uiso . . . . . .
H772 H 0.2908 0.0640 0.3916 0.3504 1.0000 Uiso . . . . . .
H781 H 0.3788 0.0330 0.4875 0.3627 1.0000 Uiso . . . . . .
H782 H 0.3685 -0.0024 0.4247 0.3627 1.0000 Uiso . . . . . .
H791 H 0.2925 -0.0764 0.4882 0.3703 1.0000 Uiso . . . . . .
H792 H 0.2279 -0.0327 0.4744 0.3703 1.0000 Uiso . . . . . .
H801 H 0.1870 -0.1415 0.4143 0.3740 1.0000 Uiso . . . . . .
H802 H 0.2733 -0.1192 0.3938 0.3740 1.0000 Uiso . . . . . .
H803 H 0.2087 -0.0755 0.3800 0.3740 1.0000 Uiso . . . . . .
H1051 H 0.1313 0.3975 0.3275 0.0832 1.0000 Uiso . . . . . .
H1151 H -0.2125 0.1906 0.0247 0.0700 1.0000 Uiso . . . . . .
H1331 H 0.1056 0.6382 -0.0306 0.1291 1.0000 Uiso . . . . . .
H1341 H 0.2339 0.6309 -0.0057 0.1291 1.0000 Uiso . . . . . .
H1351 H 0.2607 0.5806 0.0761 0.1281 1.0000 Uiso . . . . . .
H1371 H 0.1099 0.4671 0.1966 0.1255 1.0000 Uiso . . . . . .
H1381 H -0.0269 0.4807 0.1639 0.1264 1.0000 Uiso . . . . . .
H1391 H -0.0486 0.5364 0.0883 0.1258 1.0000 Uiso . . . . . .
H1221 H -0.2771 0.3812 0.2681 0.1098 1.0000 Uiso . . . . . .
H1231 H -0.3763 0.4438 0.2803 0.1268 1.0000 Uiso . . . . . .
H1241 H -0.3630 0.5451 0.2341 0.1114 1.0000 Uiso . . . . . .
H1261 H -0.1677 0.5235 0.1743 0.0925 1.0000 Uiso . . . . . .
H1271 H -0.2558 0.6465 0.2066 0.2394 1.0000 Uiso . . . . . .
H1272 H -0.2008 0.6193 0.1680 0.2394 1.0000 Uiso . . . . . .
H1281 H -0.1791 0.6059 0.0882 0.2332 1.0000 Uiso . . . . . .
H1282 H -0.1891 0.5438 0.0383 0.2332 1.0000 Uiso . . . . . .
H1291 H -0.2444 0.6666 0.0283 0.2157 1.0000 Uiso . . . . . .
H1292 H -0.2612 0.6029 -0.0217 0.2157 1.0000 Uiso . . . . . .
H1301 H -0.1430 0.6435 -0.0784 0.1847 1.0000 Uiso . . . . . .
H1302 H -0.1608 0.5736 -0.0481 0.1847 1.0000 Uiso . . . . . .
H1311 H -0.0057 0.6847 -0.0227 0.1708 1.0000 Uiso . . . . . .
H1312 H -0.0208 0.6111 -0.0628 0.1708 1.0000 Uiso . . . . . .
H1461 H 0.3325 0.2876 0.0423 0.1334 1.0000 Uiso . . . . . .
H1462 H 0.3475 0.2166 0.0140 0.1334 1.0000 Uiso . . . . . .
H1481 H 0.2242 0.2777 0.0881 0.0783 1.0000 Uiso . . . . . .
H1501 H 0.1037 0.0886 0.1318 0.1031 1.0000 Uiso . . . . . .
H1511 H 0.3094 0.1054 0.0665 0.1149 1.0000 Uiso . . . . . .
H1521 H 0.2033 0.0364 0.1035 0.1189 1.0000 Uiso . . . . . .
H1531 H 0.2494 0.2010 0.1911 0.1233 1.0000 Uiso . . . . . .
H1532 H 0.3106 0.2709 0.2312 0.1233 1.0000 Uiso . . . . . .
H1533 H 0.2585 0.2049 0.2569 0.1233 1.0000 Uiso . . . . . .
H1541 H -0.3298 0.3980 0.1542 0.1123 1.0000 Uiso . . . . . .
H1542 H -0.3587 0.3762 0.0885 0.1123 1.0000 Uiso . . . . . .
H1543 H -0.3913 0.3197 0.1287 0.1123 1.0000 Uiso . . . . . .
H1551 H 0.0198 0.1166 -0.0293 0.1010 1.0000 Uiso . . . . . .
H1552 H 0.1025 0.1740 0.0058 0.1010 1.0000 Uiso . . . . . .
H1553 H 0.0644 0.0994 0.0273 0.1010 1.0000 Uiso . . . . . .
H1561 H -0.0626 0.5403 0.3525 0.1571 1.0000 Uiso . . . . . .
H1562 H -0.1001 0.5513 0.2916 0.1571 1.0000 Uiso . . . . . .
H1563 H -0.1539 0.4924 0.3226 0.1571 1.0000 Uiso . . . . . .
H1571 H -0.1838 0.1108 -0.0261 0.1607 1.0000 Uiso . . . . . .
H1572 H -0.1065 0.0976 -0.0492 0.1607 1.0000 Uiso . . . . . .
H1581 H -0.1499 0.2252 -0.0548 0.1710 1.0000 Uiso . . . . . .
H1582 H -0.1779 0.1600 -0.1049 0.1710 1.0000 Uiso . . . . . .
H1591 H -0.0143 0.2486 -0.0621 0.1866 1.0000 Uiso . . . . . .
H1592 H -0.0347 0.1766 -0.1051 0.1866 1.0000 Uiso . . . . . .
H1601 H -0.0930 0.2950 -0.1290 0.1983 1.0000 Uiso . . . . . .
H1602 H -0.1067 0.2245 -0.1722 0.1983 1.0000 Uiso . . . . . .
H1611 H 0.0485 0.3295 -0.1276 0.2055 1.0000 Uiso . . . . . .
H1612 H 0.0392 0.2562 -0.1663 0.2055 1.0000 Uiso . . . . . .
H1621 H 0.0492 0.3508 -0.2204 0.2100 1.0000 Uiso . . . . . .
H1622 H -0.0302 0.3650 -0.2011 0.2100 1.0000 Uiso . . . . . .
H1623 H -0.0395 0.2918 -0.2398 0.2100 1.0000 Uiso . . . . . .
H1631 H -0.3737 0.2739 0.0237 0.0848 1.0000 Uiso . . . . . .
H1632 H -0.3221 0.2225 0.0050 0.0848 1.0000 Uiso . . . . . .
H1641 H -0.4199 0.1953 0.0877 0.0861 1.0000 Uiso . . . . . .
H1642 H -0.3741 0.1422 0.0631 0.0861 1.0000 Uiso . . . . . .
H1651 H -0.5076 0.1770 0.0012 0.0900 1.0000 Uiso . . . . . .
H1652 H -0.4621 0.1235 -0.0230 0.0900 1.0000 Uiso . . . . . .
H1661 H -0.5538 0.0980 0.0630 0.0949 1.0000 Uiso . . . . . .
H1662 H -0.5077 0.0446 0.0392 0.0949 1.0000 Uiso . . . . . .
H1671 H -0.6430 0.0776 -0.0222 0.1032 1.0000 Uiso . . . . . .
H1672 H -0.5952 0.0273 -0.0481 0.1032 1.0000 Uiso . . . . . .
H1681 H -0.7165 -0.0432 -0.0258 0.1092 1.0000 Uiso . . . . . .
H1682 H -0.6858 -0.0052 0.0373 0.1092 1.0000 Uiso . . . . . .
H1683 H -0.6380 -0.0555 0.0113 0.1092 1.0000 Uiso . . . . . .
H1691 H 0.0291 0.5140 0.3885 0.3623 1.0000 Uiso . . . . . .
H1692 H 0.0878 0.4637 0.3868 0.3623 1.0000 Uiso . . . . . .
H1701 H 0.1096 0.5983 0.3484 0.3702 1.0000 Uiso . . . . . .
H1702 H 0.1459 0.5417 0.3181 0.3702 1.0000 Uiso . . . . . .
H1711 H 0.1870 0.5884 0.4346 0.3802 1.0000 Uiso . . . . . .
H1712 H 0.2268 0.5366 0.4019 0.3802 1.0000 Uiso . . . . . .
H1721 H 0.2501 0.6841 0.3929 0.3886 1.0000 Uiso . . . . . .
H1722 H 0.2821 0.6331 0.3531 0.3886 1.0000 Uiso . . . . . .
H1731 H 0.3344 0.6453 0.4691 0.3934 1.0000 Uiso . . . . . .
H1732 H 0.3812 0.6256 0.4217 0.3934 1.0000 Uiso . . . . . .
H1741 H 0.4506 0.7425 0.4678 0.3956 1.0000 Uiso . . . . . .
H1742 H 0.3684 0.7650 0.4519 0.3956 1.0000 Uiso . . . . . .
H1743 H 0.4152 0.7452 0.4044 0.3956 1.0000 Uiso . . . . . .
H1751 H 0.2181 0.3496 0.3501 0.2434 1.0000 Uiso . . . . . .
H1752 H 0.2753 0.3032 0.3319 0.2434 1.0000 Uiso . . . . . .
H1761 H 0.2917 0.4470 0.3095 0.2518 1.0000 Uiso . . . . . .
H1762 H 0.3484 0.4006 0.2907 0.2518 1.0000 Uiso . . . . . .
H1771 H 0.3422 0.4434 0.4037 0.2667 1.0000 Uiso . . . . . .
H1772 H 0.3973 0.3950 0.3856 0.2667 1.0000 Uiso . . . . . .
H1781 H 0.4217 0.5371 0.3603 0.2811 1.0000 Uiso . . . . . .
H1782 H 0.4822 0.4893 0.3534 0.2811 1.0000 Uiso . . . . . .
H1791 H 0.5393 0.5727 0.4345 0.2902 1.0000 Uiso . . . . . .
H1792 H 0.4548 0.5473 0.4569 0.2902 1.0000 Uiso . . . . . .
H1801 H 0.5510 0.4955 0.5003 0.2948 1.0000 Uiso . . . . . .
H1802 H 0.5579 0.4593 0.4410 0.2948 1.0000 Uiso . . . . . .
H1803 H 0.4734 0.4339 0.4635 0.2948 1.0000 Uiso . . . . . .
H9201 H 0.2476 0.5360 0.2313 0.1480 0.5535 Uiso . . . 1 1 .
H9202 H 0.2293 0.4528 0.2080 0.1480 0.5535 Uiso . . . 1 1 .
H9211 H 0.2423 0.4690 0.2159 0.1453 0.4465 Uiso . . . 1 2 .
H9212 H 0.2057 0.4149 0.1589 0.1453 0.4465 Uiso . . . 1 2 .
H9301 H 0.3757 0.5622 0.1985 0.1478 0.5535 Uiso . . . 1 1 .
H9302 H 0.3750 0.5103 0.2448 0.1478 0.5535 Uiso . . . 1 1 .
H9311 H 0.3763 0.4947 0.1888 0.1429 0.4465 Uiso . . . 1 2 .
H9312 H 0.3416 0.4152 0.2035 0.1429 0.4465 Uiso . . . 1 1 .
H9401 H 0.4748 0.5162 0.1651 0.1479 0.5535 Uiso . . . 1 1 .
H9402 H 0.4686 0.4690 0.2145 0.1479 0.5535 Uiso . . . 1 1 .
H9411 H 0.4375 0.4851 0.1118 0.1415 0.4465 Uiso . . . 1 2 .
H9412 H 0.4125 0.4059 0.0777 0.1415 0.4465 Uiso . . . 1 2 .
H9501 H 0.5334 0.4276 0.1470 0.1479 0.5535 Uiso . . . 1 1 .
H9502 H 0.4496 0.4102 0.1024 0.1479 0.5535 Uiso . . . 1 1 .
H9511 H 0.5148 0.4305 0.1401 0.1454 0.4465 Uiso . . . 1 2 .
H9512 H 0.4602 0.4455 0.1841 0.1454 0.4465 Uiso . . . 1 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.035(16) yes
Zn1 . N2 . 2.088(17) yes
Zn1 . N3 . 2.110(17) yes
Zn1 . N4 . 2.049(17) yes
N1 . C1 . 1.39(2) yes
N1 . C4 . 1.33(2) yes
N2 . C6 . 1.33(2) yes
N2 . C9 . 1.40(3) yes
N3 . C11 . 1.38(3) yes
N3 . C14 . 1.33(3) yes
N4 . C16 . 1.36(2) yes
N4 . C19 . 1.37(2) yes
C1 . C2 . 1.47(3) yes
C1 . C20 . 1.37(2) yes
C2 . C3 . 1.35(3) yes
C2 . C55 . 1.52(3) yes
C3 . C4 . 1.43(3) yes
C3 . C69 . 1.62(4) yes
C4 . C5 . 1.36(3) yes
C5 . C6 . 1.43(3) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.46(3) yes
C7 . C8 . 1.30(3) yes
C7 . C75 . 1.55(4) yes
C8 . C9 . 1.46(3) yes
C8 . C56 . 1.58(3) yes
C9 . C10 . 1.39(3) yes
C10 . C11 . 1.38(3) yes
C10 . C49 . 1.45(3) yes
C11 . C12 . 1.48(3) yes
C12 . C13 . 1.31(4) yes
C12 . C53 . 1.54(4) yes
C13 . C14 . 1.45(3) yes
C13 . C57 . 1.68(3) yes
C14 . C15 . 1.32(3) yes
C15 . C16 . 1.45(3) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.41(3) yes
C17 . C18 . 1.39(3) yes
C17 . C63 . 1.48(3) yes
C18 . C19 . 1.49(3) yes
C18 . C54 . 1.50(3) yes
C19 . C20 . 1.36(3) yes
C20 . C21 . 1.54(2) yes
C32 . C33 . 1.45(4) yes
C32 . C40 . 1.35(4) yes
C32 . O2 . 1.35(4) yes
C33 . C34 . 1.36(4) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.40(4) yes
C34 . H341 . 1.000 no
C35 . C41 . 1.39(4) yes
C35 . H351 . 1.000 no
C36 . C37 . 1.44(4) yes
C36 . C41 . 1.44(4) yes
C36 . O3 . 1.30(4) yes
C37 . C38 . 1.34(4) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.35(4) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.36(4) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.45(4) yes
S1 . S2 . 1.963(12) yes
S1 . C27 . 1.828(17) yes
S2 . C28 . 1.831(18) yes
O1 . C29 . 1.49(4) yes
O1 . C30 . 1.402(18) yes
O2 . C31 . 1.420(18) yes
O3 . C42 . 1.428(18) yes
O4 . C43 . 1.396(18) yes
O4 . C44 . 1.402(18) yes
C21 . C22 . 1.36(2) yes
C21 . C26 . 1.43(3) yes
C22 . C23 . 1.39(2) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.35(3) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.36(3) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.47(3) yes
C25 . C27 . 1.55(4) yes
C26 . H261 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.556(18) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . C31 . 1.575(18) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C42 . C43 . 1.550(18) yes
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C44 . C450 . 1.547(19) yes
C44 . C451 . 1.56(2) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.001 no
C46 . C47 . 1.42(5) yes
C46 . S30 . 1.824(18) yes
C46 . S31 . 1.821(19) yes
C46 . S41 . 1.85(6) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C47 . C48 . 1.54(3) yes
C47 . C52 . 1.24(3) yes
C48 . C49 . 1.39(3) yes
C48 . H481 . 1.000 no
C49 . C50 . 1.44(3) yes
C50 . C51 . 1.44(4) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.28(4) yes
C51 . H511 . 1.000 no
C52 . H521 . 1.000 no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
C55 . H553 . 1.000 no
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C56 . H563 . 1.000 no
C57 . C58 . 1.543(14) yes
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C58 . C59 . 1.553(15) yes
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C59 . C60 . 1.549(17) yes
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C60 . C61 . 1.557(16) yes
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C61 . C62 . 1.556(17) yes
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 1.000 no
C63 . C64 . 1.535(12) yes
C63 . H631 . 1.000 no
C63 . H632 . 1.000 no
C64 . C65 . 1.553(14) yes
C64 . H641 . 1.000 no
C64 . H642 . 1.000 no
C65 . C66 . 1.548(12) yes
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C66 . C67 . 1.551(11) yes
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
C67 . C68 . 1.559(14) yes
C67 . H671 . 1.000 no
C67 . H672 . 1.000 no
C68 . H681 . 1.000 no
C68 . H682 . 1.000 no
C68 . H683 . 1.000 no
C69 . C70 . 1.547(16) yes
C69 . H691 . 1.000 no
C69 . H692 . 1.000 no
C70 . C71 . 1.564(15) yes
C70 . H701 . 1.000 no
C70 . H702 . 1.000 no
C71 . C72 . 1.564(15) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C72 . C73 . 1.562(16) yes
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C73 . C74 . 1.559(16) yes
C73 . H731 . 1.000 no
C73 . H732 . 1.000 no
C74 . H741 . 1.000 no
C74 . H742 . 1.000 no
C74 . H743 . 1.000 no
C75 . C76 . 1.531(16) yes
C75 . H751 . 1.000 no
C75 . H752 . 1.000 no
C76 . C77 . 1.529(12) yes
C76 . H761 . 1.000 no
C76 . H762 . 1.000 no
C77 . C78 . 1.568(16) yes
C77 . H771 . 1.000 no
C77 . H772 . 1.000 no
C78 . C79 . 1.553(16) yes
C78 . H781 . 1.000 no
C78 . H782 . 1.000 no
C79 . C80 . 1.533(16) yes
C79 . H791 . 1.000 no
C79 . H792 . 1.000 no
C80 . H801 . 1.000 no
C80 . H802 . 1.000 no
C80 . H803 . 1.001 no
Zn101 . N101 . 2.086(16) yes
Zn101 . N102 . 2.046(18) yes
Zn101 . N103 . 2.093(15) yes
Zn101 . N104 . 1.989(19) yes
N101 . C101 . 1.32(2) yes
N101 . C104 . 1.33(2) yes
N102 . C106 . 1.38(2) yes
N102 . C109 . 1.32(2) yes
N103 . C111 . 1.36(2) yes
N103 . C114 . 1.30(2) yes
N104 . C116 . 1.41(2) yes
N104 . C119 . 1.42(2) yes
C101 . C102 . 1.47(3) yes
C101 . C120 . 1.45(3) yes
C102 . C103 . 1.36(3) yes
C102 . C156 . 1.57(3) yes
C103 . C104 . 1.45(3) yes
C103 . C169 . 1.49(3) yes
C104 . C105 . 1.38(3) yes
C105 . C106 . 1.40(3) yes
C105 . H1051 . 1.000 no
C106 . C107 . 1.43(3) yes
C107 . C108 . 1.33(3) yes
C107 . C175 . 1.55(3) yes
C108 . C109 . 1.38(2) yes
C108 . C153 . 1.52(3) yes
C109 . C110 . 1.53(3) yes
C110 . C111 . 1.36(3) yes
C110 . C149 . 1.41(2) yes
C111 . C112 . 1.53(3) yes
C112 . C113 . 1.31(2) yes
C112 . C155 . 1.51(3) yes
C113 . C114 . 1.52(2) yes
C113 . C157 . 1.50(3) yes
C114 . C115 . 1.34(2) yes
C115 . C116 . 1.45(3) yes
C115 . H1151 . 1.000 no
C116 . C117 . 1.41(2) yes
C117 . C118 . 1.35(2) yes
C117 . C163 . 1.54(2) yes
C118 . C119 . 1.49(2) yes
C118 . C154 . 1.50(3) yes
C119 . C120 . 1.37(2) yes
C120 . C121 . 1.47(3) yes
C132 . C133 . 1.37(3) yes
C132 . C140 . 1.38(3) yes
C132 . O102 . 1.40(3) yes
C133 . C134 . 1.31(3) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.38(3) yes
C134 . H1341 . 1.000 no
C135 . C141 . 1.39(3) yes
C135 . H1351 . 1.000 no
C136 . C137 . 1.36(3) yes
C136 . C141 . 1.45(3) yes
C136 . O103 . 1.41(3) yes
C137 . C138 . 1.47(3) yes
C137 . H1371 . 1.000 no
C138 . C139 . 1.36(3) yes
C138 . H1381 . 1.000 no
C139 . C140 . 1.36(3) yes
C139 . H1391 . 1.000 no
C140 . C141 . 1.37(3) yes
S101 . S102 . 1.974(13) yes
S101 . C128 . 1.825(18) yes
S102 . C127 . 1.819(18) yes
S103 . S104 . 2.031(9) yes
S103 . C146 . 1.818(16) yes
S104 . C951 . 1.812(19) yes
S104 . C950 . 1.817(19) yes
O101 . C129 . 1.384(17) yes
O101 . C130 . 1.406(17) yes
O102 . C131 . 1.427(17) yes
O103 . C921 . 1.423(19) yes
O103 . C920 . 1.411(18) yes
C121 . C122 . 1.43(3) yes
C121 . C126 . 1.36(2) yes
C122 . C123 . 1.42(3) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.38(3) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.32(3) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.40(3) yes
C125 . C127 . 1.49(4) yes
C126 . H1261 . 1.000 no
C127 . H1271 . 1.000 no
C127 . H1272 . 1.000 no
C128 . C129 . 1.548(18) yes
C128 . H1281 . 1.001 no
C128 . H1282 . 1.000 no
C129 . H1291 . 1.000 no
C129 . H1292 . 1.000 no
C130 . C131 . 1.553(18) yes
C130 . H1301 . 1.000 no
C130 . H1302 . 1.000 no
C131 . H1311 . 1.000 no
C131 . H1312 . 1.000 no
C146 . C147 . 1.54(3) yes
C146 . H1461 . 1.000 no
C146 . H1462 . 1.000 no
C147 . C148 . 1.43(2) yes
C147 . C151 . 1.39(3) yes
C148 . C149 . 1.42(2) yes
C148 . H1481 . 1.000 no
C149 . C150 . 1.38(2) yes
C150 . C152 . 1.44(3) yes
C150 . H1501 . 1.000 no
C151 . C152 . 1.37(3) yes
C151 . H1511 . 1.000 no
C152 . H1521 . 1.000 no
C153 . H1531 . 1.000 no
C153 . H1532 . 1.000 no
C153 . H1533 . 1.000 no
C154 . H1541 . 1.000 no
C154 . H1542 . 1.000 no
C154 . H1543 . 1.000 no
C155 . H1551 . 1.000 no
C155 . H1552 . 1.000 no
C155 . H1553 . 1.000 no
C156 . H1561 . 1.000 no
C156 . H1562 . 1.000 no
C156 . H1563 . 1.000 no
C157 . C158 . 1.527(15) yes
C157 . H1571 . 1.000 no
C157 . H1572 . 1.000 no
C158 . C159 . 1.539(12) yes
C158 . H1581 . 1.000 no
C158 . H1582 . 1.000 no
C159 . C160 . 1.557(13) yes
C159 . H1591 . 1.000 no
C159 . H1592 . 1.000 no
C160 . C161 . 1.549(14) yes
C160 . H1601 . 1.000 no
C160 . H1602 . 1.000 no
C161 . C162 . 1.563(15) yes
C161 . H1611 . 1.000 no
C161 . H1612 . 1.000 no
C162 . H1621 . 1.000 no
C162 . H1622 . 1.000 no
C162 . H1623 . 1.000 no
C163 . C164 . 1.542(12) yes
C163 . H1631 . 1.000 no
C163 . H1632 . 1.000 no
C164 . C165 . 1.541(13) yes
C164 . H1641 . 1.000 no
C164 . H1642 . 1.000 no
C165 . C166 . 1.542(12) yes
C165 . H1651 . 1.000 no
C165 . H1652 . 1.000 no
C166 . C167 . 1.543(12) yes
C166 . H1661 . 1.000 no
C166 . H1662 . 1.000 no
C167 . C168 . 1.527(14) yes
C167 . H1671 . 1.000 no
C167 . H1672 . 1.000 no
C168 . H1681 . 1.000 no
C168 . H1682 . 1.000 no
C168 . H1683 . 1.000 no
C169 . C170 . 1.560(16) yes
C169 . H1691 . 1.000 no
C169 . H1692 . 1.000 no
C170 . C171 . 1.549(15) yes
C170 . H1701 . 1.000 no
C170 . H1702 . 1.000 no
C171 . C172 . 1.541(15) yes
C171 . H1711 . 1.000 no
C171 . H1712 . 1.000 no
C172 . C173 . 1.562(17) yes
C172 . H1721 . 1.000 no
C172 . H1722 . 1.000 no
C173 . C174 . 1.537(16) yes
C173 . H1731 . 1.000 no
C173 . H1732 . 1.000 no
C174 . H1741 . 1.000 no
C174 . H1742 . 1.000 no
C174 . H1743 . 1.000 no
C175 . C176 . 1.576(14) yes
C175 . H1751 . 1.000 no
C175 . H1752 . 1.000 no
C176 . C177 . 1.569(15) yes
C176 . H1761 . 1.000 no
C176 . H1762 . 1.000 no
C177 . C178 . 1.548(14) yes
C177 . H1771 . 1.000 no
C177 . H1772 . 1.000 no
C178 . C179 . 1.565(15) yes
C178 . H1781 . 1.000 no
C178 . H1782 . 1.000 no
C179 . C180 . 1.540(17) yes
C179 . H1791 . 1.000 no
C179 . H1792 . 1.000 no
C180 . H1801 . 1.000 no
C180 . H1802 . 1.000 no
C180 . H1803 . 1.000 no
S30 . S40 . 2.047(16) yes
S30 . S41 . 2.48(4) yes
S40 . C450 . 1.802(19) yes
S40 . S31 . 1.81(5) yes
S40 . S41 . 2.09(5) yes
C450 . S41 . 2.24(8) yes
C450 . C451 . 1.67(11) yes
C450 . H4501 . 1.000 no
C450 . H4502 . 1.001 no
S31 . S41 . 2.021(19) yes
S41 . C451 . 1.82(2) yes
S41 . H462 . 1.407 no
C451 . H4551 . 1.000 no
C451 . H4552 . 1.001 no
C921 . C931 . 1.565(19) yes
C921 . H9211 . 1.001 no
C921 . H9212 . 1.000 no
C931 . O1041 . 1.410(19) yes
C931 . H9311 . 1.000 no
C931 . H9312 . 1.000 no
C941 . C951 . 1.23(10) yes
C941 . O1041 . 1.401(19) yes
C941 . H9411 . 1.000 no
C941 . H9412 . 1.000 no
C951 . H9511 . 0.999 no
C951 . H9512 . 1.001 no
O1041 . O1040 . 1.31(4) yes
C920 . C930 . 1.555(19) yes
C920 . H9201 . 1.000 no
C920 . H9202 . 1.000 no
C930 . O1040 . 1.407(19) yes
C930 . H9301 . 1.000 no
C930 . H9302 . 1.000 no
C940 . C950 . 1.557(14) yes
C940 . O1040 . 1.393(18) yes
C940 . H9401 . 1.000 no
C940 . H9402 . 1.000 no
C950 . H9501 . 1.001 no
C950 . H9502 . 1.000 no
