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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100768.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_4100768
loop_
_publ_author_name
'Akio Ojida'
'Yasuko Mito-oka'
'Kazuki Sada'
'Itaru Hamachi'
_publ_section_title
;
Molecular Recognition and Fluorescence Sensing of Monophosphorylated
Peptides in Aqueous Solution by Bis(zinc(II)-dipicolylamine)-Based
Artificial Receptors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2454
_journal_page_last               2463
_journal_paper_doi               10.1021/ja038277x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C46 H43 N8 O10 P Zn2'
_chemical_formula_sum            'C46 H43 N8 O10 P Zn2'
_chemical_formula_weight         1029.63
_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                109.209(4)
_cell_angle_beta                 109.749(5)
_cell_angle_gamma                80.477(5)
_cell_formula_units_Z            2
_cell_length_a                   12.807(2)
_cell_length_b                   15.541(2)
_cell_length_c                   12.621(1)
_cell_measurement_temperature    173.1
_cell_volume                     2228.5(4)
_exptl_crystal_density_diffrn    1.534
_cod_database_code               4100768
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 0.2303(1) 0.1801(1) 0.2512(1) 0.0305(5) Uani 1.00 1 d . . .
Zn2 Zn 0.6658(1) 0.0153(1) 0.1609(1) 0.0271(4) Uani 1.00 1 d . . .
P1 P 0.4187(3) 0.1064(2) 0.1106(3) 0.0300(8) Uani 1.00 1 d . . .
O1 O 0.4916(7) 0.1825(7) 0.1038(8) 0.040(3) Uani 1.00 1 d . . .
O2 O 0.5062(6) 0.0345(6) 0.1425(7) 0.030(2) Uani 1.00 1 d . . .
O3 O 0.3678(7) 0.1545(6) 0.2082(7) 0.033(2) Uani 1.00 1 d . . .
O4 O 0.3307(6) 0.0768(6) -0.0093(7) 0.033(2) Uani 1.00 1 d . . .
O5 O 0.1621(8) 0.0554(7) 0.1937(8) 0.044(3) Uani 1.00 1 d . . .
O6 O 0.0594(8) 0.1463(7) 0.2959(9) 0.042(3) Uani 1.00 1 d . . .
O7 O 0.0272(9) 0.0056(8) 0.227(1) 0.057(3) Uani 1.00 1 d . . .
N1 N 0.2208(8) 0.3298(7) 0.3505(9) 0.031(3) Uani 1.00 1 d . . .
N2 N 0.3044(8) 0.1799(7) 0.428(1) 0.032(3) Uani 1.00 1 d . . .
N3 N 0.1198(9) 0.2333(8) 0.1182(9) 0.035(3) Uani 1.00 1 d . . .
N4 N 0.7094(8) 0.1133(7) 0.3498(8) 0.023(2) Uani 1.00 1 d . . .
N5 N 0.7704(8) -0.0679(7) 0.2620(9) 0.030(3) Uani 1.00 1 d . . .
N6 N 0.7477(9) 0.1154(8) 0.1536(9) 0.032(3) Uani 1.00 1 d . . .
N7 N 0.079(1) 0.0680(9) 0.237(1) 0.044(4) Uani 1.00 1 d . . .
C1 C 0.388(1) 0.4262(9) 0.479(1) 0.033(4) Uani 1.00 1 d . . .
C2 C 0.350(1) 0.513(1) 0.523(1) 0.039(4) Uani 1.00 1 d . . .
C3 C 0.400(1) 0.5598(9) 0.640(1) 0.038(4) Uani 1.00 1 d . . .
C4 C 0.485(1) 0.5241(9) 0.712(1) 0.035(4) Uani 1.00 1 d . . .
C5 C 0.529(1) 0.4335(9) 0.671(1) 0.036(4) Uani 1.00 1 d . . .
C6 C 0.614(1) 0.3935(9) 0.745(1) 0.037(4) Uani 1.00 1 d . . .
C7 C 0.652(1) 0.303(1) 0.703(1) 0.037(4) Uani 1.00 1 d . . .
C8 C 0.730(1) 0.255(1) 0.785(1) 0.044(4) Uani 1.00 1 d . . .
C9 C 0.764(1) 0.166(1) 0.745(1) 0.051(5) Uani 1.00 1 d . . .
C10 C 0.730(1) 0.122(1) 0.621(1) 0.032(4) Uani 1.00 1 d . . .
C11 C 0.6602(9) 0.1598(8) 0.538(1) 0.028(3) Uani 1.00 1 d . . .
C12 C 0.613(1) 0.255(1) 0.578(1) 0.038(4) Uani 1.00 1 d . . .
C13 C 0.5303(9) 0.2947(8) 0.504(1) 0.027(3) Uani 1.00 1 d . . .
C14 C 0.323(1) 0.3720(9) 0.354(1) 0.034(4) Uani 1.00 1 d . . .
C15 C 0.117(1) 0.3731(9) 0.283(1) 0.035(4) Uani 1.00 1 d . . .
C16 C 0.093(1) 0.326(1) 0.151(1) 0.043(4) Uani 1.00 1 d . . .
C17 C 0.039(1) 0.370(1) 0.068(1) 0.046(5) Uani 1.00 1 d . . .
C18 C 0.009(1) 0.317(1) -0.051(1) 0.056(5) Uani 1.00 1 d . . .
C19 C 0.036(1) 0.228(1) -0.081(1) 0.038(4) Uani 1.00 1 d . . .
C20 C 0.091(1) 0.188(1) 0.003(1) 0.045(4) Uani 1.00 1 d . . .
C21 C 0.291(1) 0.2596(9) 0.507(1) 0.026(3) Uani 1.00 1 d . . .
C22 C 0.344(1) 0.269(1) 0.626(1) 0.043(4) Uani 1.00 1 d . . .
C23 C 0.412(1) 0.203(1) 0.665(1) 0.047(4) Uani 1.00 1 d . . .
C24 C 0.426(1) 0.116(1) 0.578(1) 0.043(4) Uani 1.00 1 d . . .
C25 C 0.371(1) 0.113(1) 0.461(1) 0.038(4) Uani 1.00 1 d . . .
C26 C 0.630(1) 0.1079(8) 0.407(1) 0.024(3) Uani 1.00 1 d . . .
C27 C 0.8229(9) 0.0796(8) 0.405(1) 0.024(3) Uani 1.00 1 d . . .
C28 C 0.481(1) 0.3852(9) 0.547(1) 0.033(4) Uani 1.00 1 d . . .
C29 C 0.830(1) -0.0239(8) 0.374(1) 0.030(3) Uani 1.00 1 d . . .
C30 C 0.8913(9) -0.0687(8) 0.451(1) 0.028(3) Uani 1.00 1 d . . .
C31 C 0.899(1) -0.164(1) 0.411(1) 0.037(4) Uani 1.00 1 d . . .
C32 C 0.843(1) -0.2083(9) 0.295(1) 0.032(4) Uani 1.00 1 d . . .
C33 C 0.775(1) -0.1560(9) 0.226(1) 0.030(3) Uani 1.00 1 d . . .
C34 C 0.710(1) 0.2042(9) 0.339(1) 0.034(3) Uani 1.00 1 d . . .
C35 C 0.756(1) 0.1961(9) 0.240(1) 0.028(3) Uani 1.00 1 d . . .
C36 C 0.805(1) 0.271(1) 0.241(1) 0.045(4) Uani 1.00 1 d . . .
C37 C 0.841(1) 0.262(1) 0.144(1) 0.051(5) Uani 1.00 1 d . . .
C38 C 0.839(1) 0.170(1) 0.053(1) 0.057(5) Uani 1.00 1 d . . .
C39 C 0.788(1) 0.102(1) 0.061(1) 0.039(4) Uani 1.00 1 d . . .
C40 C 0.452(1) 0.2511(9) 0.055(1) 0.032(3) Uani 1.00 1 d . . .
C41 C 0.517(1) 0.277(1) 0.008(1) 0.043(4) Uani 1.00 1 d . . .
C42 C 0.486(1) 0.352(1) -0.040(1) 0.054(5) Uani 1.00 1 d . . .
C43 C 0.386(1) 0.396(1) -0.046(1) 0.047(4) Uani 1.00 1 d . . .
C44 C 0.315(1) 0.368(1) -0.003(1) 0.046(4) Uani 1.00 1 d . . .
C45 C 0.349(1) 0.298(1) 0.051(1) 0.041(4) Uani 1.00 1 d . . .
C46 C 0.215(1) 0.329(1) 0.465(1) 0.035(4) Uani 1.00 1 d . . .
H1 H 0.290(1) 0.541(1) 0.475(1) 0.042(4) Uiso 1.00 1 c . . .
H2 H 0.371(1) 0.6199(9) 0.671(1) 0.049(5) Uiso 1.00 1 c . . .
H3 H 0.517(1) 0.5605(9) 0.790(1) 0.040(4) Uiso 1.00 1 c . . .
H4 H 0.646(1) 0.4280(9) 0.824(1) 0.040(4) Uiso 1.00 1 c . . .
H5 H 0.756(1) 0.287(1) 0.866(1) 0.049(5) Uiso 1.00 1 c . . .
H6 H 0.809(1) 0.135(1) 0.798(1) 0.055(5) Uiso 1.00 1 c . . .
H7 H 0.758(1) 0.061(1) 0.595(1) 0.036(4) Uiso 1.00 1 c . . .
H8 H 0.5044(9) 0.2617(8) 0.423(1) 0.031(4) Uiso 1.00 1 c . . .
H9 H 0.299(1) 0.4124(9) 0.306(1) 0.040(4) Uiso 1.00 1 c . . .
H10 H 0.370(1) 0.3241(9) 0.322(1) 0.040(4) Uiso 1.00 1 c . . .
H11 H 0.127(1) 0.4358(9) 0.299(1) 0.037(4) Uiso 1.00 1 c . . .
H12 H 0.056(1) 0.3677(9) 0.307(1) 0.037(4) Uiso 1.00 1 c . . .
H13 H 0.021(1) 0.434(1) 0.091(1) 0.055(5) Uiso 1.00 1 c . . .
H14 H -0.030(1) 0.346(1) -0.110(1) 0.073(7) Uiso 1.00 1 c . . .
H15 H 0.015(1) 0.193(1) -0.162(1) 0.047(5) Uiso 1.00 1 c . . .
H16 H 0.111(1) 0.125(1) -0.021(1) 0.052(5) Uiso 1.00 1 c . . .
H17 H 0.141(1) 0.318(1) 0.458(1) 0.040(4) Uiso 1.00 1 c . . .
H18 H 0.234(1) 0.387(1) 0.521(1) 0.040(4) Uiso 1.00 1 c . . .
H19 H 0.331(1) 0.324(1) 0.682(1) 0.053(5) Uiso 1.00 1 c . . .
H20 H 0.452(1) 0.212(1) 0.746(1) 0.056(5) Uiso 1.00 1 c . . .
H21 H 0.469(1) 0.065(1) 0.600(1) 0.054(5) Uiso 1.00 1 c . . .
H22 H 0.381(1) 0.058(1) 0.402(1) 0.047(5) Uiso 1.00 1 c . . .
H23 H 0.559(1) 0.1316(8) 0.369(1) 0.027(3) Uiso 1.00 1 c . . .
H24 H 0.626(1) 0.0454(8) 0.399(1) 0.027(3) Uiso 1.00 1 c . . .
H25 H 0.8740(9) 0.0973(8) 0.377(1) 0.027(4) Uiso 1.00 1 c . . .
H26 H 0.8418(9) 0.1048(8) 0.488(1) 0.027(4) Uiso 1.00 1 c . . .
H27 H 0.9295(9) -0.0365(8) 0.530(1) 0.030(4) Uiso 1.00 1 c . . .
H28 H 0.850(1) -0.2728(9) 0.265(1) 0.036(4) Uiso 1.00 1 c . . .
H29 H 0.942(1) -0.198(1) 0.464(1) 0.046(5) Uiso 1.00 1 c . . .
H30 H 0.730(1) -0.1861(9) 0.149(1) 0.035(4) Uiso 1.00 1 c . . .
H31 H 0.756(1) 0.2414(9) 0.410(1) 0.035(4) Uiso 1.00 1 c . . .
H32 H 0.637(1) 0.2316(9) 0.322(1) 0.035(4) Uiso 1.00 1 c . . .
H33 H 0.812(1) 0.327(1) 0.303(1) 0.053(5) Uiso 1.00 1 c . . .
H34 H 0.869(1) 0.312(1) 0.137(1) 0.066(6) Uiso 1.00 1 c . . .
H35 H 0.870(1) 0.160(1) -0.009(1) 0.069(6) Uiso 1.00 1 c . . .
H36 H 0.782(1) 0.045(1) 0.002(1) 0.045(5) Uiso 1.00 1 c . . .
H37 H 0.587(1) 0.245(1) 0.009(1) 0.049(5) Uiso 1.00 1 c . . .
H38 H 0.535(1) 0.371(1) -0.069(1) 0.069(6) Uiso 1.00 1 c . . .
H39 H 0.363(1) 0.445(1) -0.080(1) 0.051(5) Uiso 1.00 1 c . . .
H40 H 0.242(1) 0.397(1) -0.010(1) 0.048(4) Uiso 1.00 1 c . . .
H41 H 0.302(1) 0.282(1) 0.085(1) 0.045(4) Uiso 1.00 1 c . . .
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 . O3 . 1.956(8) yes
Zn1 . O5 . 2.06(1) yes
Zn1 . N1 . 2.257(11) yes
Zn1 . N2 . 2.113(11) yes
Zn1 . N3 . 2.103(12) yes
Zn2 . O2 . 1.960(8) yes
Zn2 . N4 . 2.303(9) yes
Zn2 . N5 . 2.109(11) yes
Zn2 . N6 . 2.057(12) yes
P1 . O1 . 1.66(1) yes
P1 . O2 . 1.498(9) yes
P1 . O3 . 1.510(9) yes
P1 . O4 . 1.527(8) yes
O1 . C40 . 1.350(17) yes
O5 . N7 . 1.311(16) yes
O6 . N7 . 1.235(15) yes
O7 . N7 . 1.216(16) yes
N1 . C14 . 1.538(17) yes
N1 . C15 . 1.506(15) yes
N1 . C46 . 1.481(17) yes
N2 . C21 . 1.339(15) yes
N2 . C25 . 1.317(17) yes
N3 . C16 . 1.381(19) yes
N3 . C20 . 1.341(17) yes
N4 . C26 . 1.458(15) yes
N4 . C27 . 1.475(14) yes
N4 . C34 . 1.469(17) yes
N5 . C29 . 1.358(15) yes
N5 . C33 . 1.291(16) yes
N6 . C35 . 1.355(16) yes
N6 . C39 . 1.376(17) yes
C1 . C2 . 1.352(18) yes
C1 . C14 . 1.538(18) yes
C1 . C28 . 1.407(19) yes
C2 . C3 . 1.385(19) yes
C2 . H1 . 0.95(2) no
C3 . C4 . 1.34(2) yes
C3 . H2 . 0.95(2) no
C4 . C5 . 1.421(19) yes
C4 . H3 . 0.95(2) no
C5 . C6 . 1.38(2) yes
C5 . C28 . 1.457(18) yes
C6 . C7 . 1.399(19) yes
C6 . H4 . 0.95(2) no
C7 . C8 . 1.49(2) yes
C7 . C12 . 1.455(18) yes
C8 . C9 . 1.35(2) yes
C8 . H5 . 0.95(2) no
C9 . C10 . 1.423(18) yes
C9 . H6 . 0.95(2) no
C10 . C11 . 1.359(18) yes
C10 . H7 . 0.95(2) no
C11 . C12 . 1.487(19) yes
C11 . C26 . 1.520(16) yes
C12 . C13 . 1.370(19) yes
C13 . C28 . 1.454(18) yes
C13 . H8 . 0.95(2) no
C14 . H9 . 0.95(1) no
C14 . H10 . 0.95(2) no
C15 . C16 . 1.528(18) yes
C15 . H11 . 0.95(2) no
C15 . H12 . 0.95(1) no
C16 . C17 . 1.36(2) yes
C17 . C18 . 1.40(2) yes
C17 . H13 . 0.95(3) no
C18 . C19 . 1.33(2) yes
C18 . H14 . 0.95(2) no
C19 . C20 . 1.34(2) yes
C19 . H15 . 0.95(2) no
C20 . H16 . 0.95(3) no
C21 . C22 . 1.389(18) yes
C21 . C46 . 1.441(19) yes
C22 . C23 . 1.33(2) yes
C22 . H19 . 0.95(2) no
C23 . C24 . 1.47(2) yes
C23 . H20 . 0.95(2) no
C24 . C25 . 1.39(2) yes
C24 . H21 . 0.95(2) no
C25 . H22 . 0.95(2) no
C26 . H23 . 0.95(2) no
C26 . H24 . 0.95(2) no
C27 . C29 . 1.521(17) yes
C27 . H25 . 0.95(1) no
C27 . H26 . 0.95(2) no
C29 . C30 . 1.345(19) yes
C30 . C31 . 1.402(18) yes
C30 . H27 . 0.95(2) no
C31 . C32 . 1.391(18) yes
C31 . H29 . 0.95(1) no
C32 . C33 . 1.379(19) yes
C32 . H28 . 0.95(2) no
C33 . H30 . 0.95(2) no
C34 . C35 . 1.509(18) yes
C34 . H31 . 0.95(2) no
C34 . H32 . 0.95(2) no
C35 . C36 . 1.41(2) yes
C36 . C37 . 1.40(2) yes
C36 . H33 . 0.95(2) no
C37 . C38 . 1.50(2) yes
C37 . H34 . 0.95(3) no
C38 . C39 . 1.37(2) yes
C38 . H35 . 0.95(2) no
C39 . H36 . 0.95(2) no
C40 . C41 . 1.34(2) yes
C40 . C45 . 1.389(19) yes
C41 . C42 . 1.42(2) yes
C41 . H37 . 0.95(3) no
C42 . C43 . 1.34(2) yes
C42 . H38 . 0.95(2) no
C43 . C44 . 1.40(2) yes
C43 . H39 . 0.95(2) no
C44 . C45 . 1.40(2) yes
C44 . H40 . 0.95(3) no
C45 . H41 . 0.95(1) no
C46 . H17 . 0.95(2) no
C46 . H18 . 0.95(2) no
Zn1 . N2 . 2.113(11) yes
Zn1 . C20 . 3.074(15) yes
Zn1 . C21 . 2.928(12) yes
Zn1 . C25 . 3.055(16) yes
Zn1 . H12 . 3.399(13) no
Zn1 . H22 . 3.097(15) no
Zn2 . P1 . 3.189(3) yes
Zn2 . O1 . 3.24(1) yes
P1 . O2 . 1.498(9) yes
P1 . H23 . 3.076(12) no
P1 . H32 . 3.472(13) no
O1 . O2 . 2.470(14) yes
O1 . H23 . 3.483(16) no
O1 . H32 . 2.695(15) no
N1 . N2 . 2.741(16) yes
N1 . C2 . 3.256(17) yes
N1 . C21 . 2.411(17) yes
N1 . C28 . 3.455(15) yes
N1 . H12 . 2.034(15) no
N2 . C13 . 3.346(16) yes
N2 . C14 . 3.478(19) yes
N2 . C21 . 1.339(15) yes
N2 . H10 . 3.301(19) no
N2 . H17 . 2.762(17) no
N2 . H18 . 3.133(17) no
N2 . H19 . 3.192(17) no
N2 . H21 . 3.251(19) no
C1 . C2 . 1.352(18) yes
C1 . C21 . 3.219(19) yes
C1 . C28 . 1.407(19) yes
C1 . H2 . 3.212(18) no
C2 . C14 . 2.479(18) yes
C2 . H1 . 0.95001(9) no
C2 . H10 . 3.221(18) no
C2 . H11 . 3.321(17) no
C2 . H18 . 2.63(2) no
C10 . C12 . 2.44(2) yes
C10 . C26 . 2.517(17) yes
C10 . C27 . 3.172(18) yes
C10 . H21 . 3.498(18) no
C10 . H23 . 3.229(17) no
C10 . H24 . 2.618(16) no
C10 . H26 . 2.482(18) no
C10 . H27 . 3.462(17) no
C11 . C12 . 1.487(19) yes
C11 . C24 . 3.417(18) yes
C11 . C26 . 1.520(16) yes
C11 . C27 . 2.970(17) yes
C11 . H21 . 3.476(19) no
C11 . H23 . 2.028(17) no
C11 . H24 . 2.028(16) no
C11 . H26 . 2.550(16) no
C11 . H32 . 3.17(2) no
C12 . C13 . 1.370(19) yes
C12 . C23 . 3.42(2) yes
C12 . C24 . 3.489(19) yes
C12 . C26 . 2.606(17) yes
C12 . C28 . 2.47(2) yes
C12 . H23 . 2.638(17) no
C12 . H24 . 3.308(17) no
C12 . H31 . 3.174(19) no
C12 . H32 . 3.231(19) no
C13 . C21 . 3.219(17) yes
C13 . C22 . 3.384(18) yes
C13 . C25 . 3.557(18) yes
C13 . C26 . 3.008(16) yes
C13 . C28 . 1.454(18) yes
C13 . H23 . 2.596(16) no
C13 . H32 . 2.871(17) no
C14 . C21 . 3.16(2) yes
C14 . C28 . 2.564(18) yes
C14 . H12 . 3.276(18) no
C15 . H12 . 0.9500(1) no
C16 . C20 . 2.33(2) yes
C16 . H12 . 2.055(19) no
C17 . C20 . 2.70(2) yes
C17 . H12 . 2.96(2) no
C18 . C20 . 2.30(3) yes
C19 . C20 . 1.34(2) yes
C20 . H14 . 3.16(3) no
C20 . H15 . 2.00(2) no
C20 . H16 . 0.9500(1) no
C20 . H41 . 3.00(2) no
C21 . C22 . 1.389(18) yes
C21 . C23 . 2.40(2) yes
C21 . C24 . 2.79(2) yes
C21 . C25 . 2.313(18) yes
C21 . C28 . 3.172(18) yes
C21 . H10 . 3.313(19) no
C21 . H17 . 1.969(18) no
C21 . H18 . 1.966(19) no
C21 . H19 . 2.022(17) no
C21 . H20 . 3.26(2) no
C21 . H22 . 3.158(18) no
C22 . H17 . 2.92(2) no
C22 . H18 . 2.57(2) no
C22 . H19 . 0.94998(7) no
C22 . H21 . 3.27(2) no
C23 . H19 . 1.97(2) no
C23 . H21 . 2.13(2) no
C24 . H19 . 3.27(2) no
C24 . H21 . 0.94998(9) no
C25 . H21 . 2.07(2) no
C26 . H31 . 2.816(19) no
C27 . H31 . 2.507(18) no
C28 . H1 . 3.26(2) no
C28 . H10 . 2.628(18) no
C28 . H18 . 3.057(18) no
C28 . H19 . 3.369(19) no
C29 . C31 . 2.35(2) yes
C31 . C32 . 1.391(18) yes
C31 . H27 . 2.060(18) no
C31 . H28 . 2.043(18) no
C31 . H29 . 0.94994(8) no
C41 . C42 . 1.42(2) yes
H1 . H2 . 2.322(19) no
H10 . H23 . 3.599(18) no
H10 . H32 . 3.473(17) no
H11 . H12 . 1.55129(14) no
H12 . H13 . 3.09(2) no
H12 . H17 . 2.163(19) no
H12 . H18 . 2.849(17) no
H19 . H20 . 2.29(2) no
H20 . H21 . 2.45(2) no
H21 . H22 . 2.35(2) no
H23 . H31 . 3.080(18) no
H25 . H31 . 2.482(17) no
H26 . H31 . 2.564(19) no
H31 . H32 . 1.55125(18) no
Zn1 . O3 . 1.956(8) yes
Zn1 . N3 . 2.103(12) yes
P1 . O3 . 1.510(9) yes
P1 . H23 . 3.076(12) no
P1 . H32 . 3.472(13) no
O1 . O3 . 2.541(14) yes
O1 . C34 . 3.282(15) yes
O1 . C35 . 3.243(15) yes
O1 . H23 . 3.483(16) no
O1 . H32 . 2.695(15) no
O1 . H37 . 2.455(19) no
O3 . N1 . 3.400(13) yes
O3 . C14 . 3.334(16) yes
O3 . H10 . 2.554(16) no
O3 . H16 . 3.548(16) no
O3 . H41 . 2.766(19) no
N1 . N3 . 2.775(14) yes
N3 . C14 . 3.556(16) yes
N3 . C15 . 2.471(16) yes
N3 . C16 . 1.381(19) yes
N3 . C17 . 2.38(2) yes
N3 . C18 . 2.73(2) yes
N3 . C19 . 2.363(17) yes
N3 . H10 . 3.529(16) no
N3 . H11 . 3.218(17) no
N3 . H12 . 2.862(16) no
N3 . H13 . 3.24(2) no
N3 . H15 . 3.212(17) no
N3 . H16 . 1.976(18) no
N3 . H41 . 2.771(18) no
C1 . C3 . 2.362(18) yes
C1 . C13 . 2.530(17) yes
C3 . H1 . 2.04(2) no
C3 . H18 . 3.324(19) no
C10 . H23 . 3.229(17) no
C11 . C13 . 2.511(16) yes
C11 . C34 . 3.10(2) yes
C11 . H23 . 2.028(17) no
C11 . H31 . 2.99(2) no
C11 . H32 . 3.17(2) no
C12 . C13 . 1.370(19) yes
C12 . C23 . 3.42(2) yes
C12 . C34 . 3.450(18) yes
C12 . H23 . 2.638(17) no
C12 . H31 . 3.174(19) no
C12 . H32 . 3.231(19) no
C13 . C14 . 3.024(18) yes
C13 . C21 . 3.219(17) yes
C13 . C34 . 3.446(17) yes
C13 . H10 . 2.618(18) no
C13 . H23 . 2.596(16) no
C13 . H31 . 3.366(17) no
C13 . H32 . 2.871(17) no
C15 . H13 . 2.72(2) no
C16 . H13 . 2.02(2) no
C17 . H13 . 0.9500(1) no
C18 . H13 . 2.07(2) no
C19 . H13 . 3.23(2) no
C21 . C23 . 2.40(2) yes
C23 . H19 . 1.97(2) no
C23 . H21 . 2.13(2) no
C30 . C31 . 1.402(18) yes
C31 . C32 . 1.391(18) yes
C31 . C33 . 2.379(19) yes
C31 . H30 . 3.232(19) no
C34 . H31 . 0.94997(9) no
C35 . H31 . 2.025(17) no
C36 . H31 . 2.61(2) no
C41 . C43 . 2.39(2) yes
C41 . H37 . 0.95000(11) no
C41 . H38 . 2.08(2) no
C41 . H39 . 3.26(2) no
C43 . H41 . 3.28(2) no
H10 . H23 . 3.599(18) no
H10 . H32 . 3.473(17) no
H11 . H13 . 2.509(19) no
H12 . H13 . 3.09(2) no
H13 . H14 . 2.37(2) no
H23 . H31 . 3.080(18) no
H31 . H32 . 1.55125(18) no
H31 . H33 . 2.50(2) no
Zn1 . C14 . 3.093(14) yes
Zn1 . C46 . 2.966(12) yes
Zn1 . H41 . 3.427(16) no
P1 . O4 . 1.527(8) yes
P1 . C40 . 2.702(15) yes
P1 . C45 . 3.220(16) yes
P1 . H41 . 2.951(16) no
O1 . O4 . 2.564(12) yes
O1 . C34 . 3.282(15) yes
O1 . C40 . 1.350(17) yes
O1 . C41 . 2.31(2) yes
O1 . C45 . 2.424(18) yes
O1 . H41 . 2.636(17) no
O4 . H16 . 2.759(16) no
O4 . H41 . 3.028(17) no
N1 . C14 . 1.538(17) yes
N1 . C46 . 1.481(17) yes
N4 . C10 . 3.306(17) yes
N4 . C11 . 2.506(17) yes
N4 . C12 . 3.456(16) yes
N4 . H31 . 1.998(16) no
C1 . C4 . 2.780(18) yes
C1 . C14 . 1.538(18) yes
C1 . C46 . 2.81(2) yes
C4 . H1 . 3.24(2) no
C10 . H24 . 2.618(16) no
C11 . C24 . 3.417(18) yes
C11 . C34 . 3.10(2) yes
C11 . H24 . 2.028(16) no
C12 . C24 . 3.489(19) yes
C12 . C34 . 3.450(18) yes
C12 . H4 . 3.332(18) no
C12 . H24 . 3.308(17) no
C13 . C14 . 3.024(18) yes
C13 . C34 . 3.446(17) yes
C14 . C15 . 2.483(17) yes
C14 . C16 . 3.176(18) yes
C14 . C21 . 3.16(2) yes
C14 . C46 . 2.56(2) yes
C14 . H1 . 2.615(18) no
C14 . H10 . 0.94998(9) no
C14 . H11 . 2.491(17) no
C14 . H12 . 3.276(18) no
C14 . H17 . 3.35(2) no
C14 . H18 . 2.646(19) no
C14 . H41 . 3.143(19) no
C15 . C46 . 2.477(19) yes
C16 . H14 . 3.23(2) no
C16 . H41 . 2.97(2) no
C17 . H14 . 2.05(2) no
C17 . H40 . 3.22(2) no
C17 . H41 . 3.39(2) no
C18 . H14 . 0.94998(8) no
C18 . H40 . 3.24(2) no
C19 . H14 . 1.98(2) no
C19 . H41 . 3.422(19) no
C21 . C24 . 2.79(2) yes
C21 . C46 . 1.441(19) yes
C24 . H19 . 3.27(2) no
C24 . H21 . 0.94998(9) no
C34 . H31 . 0.94997(9) no
C40 . C41 . 1.34(2) yes
C40 . H41 . 2.032(19) no
C41 . C42 . 1.42(2) yes
C41 . C43 . 2.39(2) yes
C41 . C44 . 2.72(2) yes
C41 . C45 . 2.34(2) yes
C41 . H41 . 3.20(2) no
C43 . H41 . 3.28(2) no
C44 . H41 . 2.05(2) no
C45 . H10 . 3.24(2) no
C45 . H41 . 0.94994(8) no
C46 . H1 . 3.54(2) no
C46 . H10 . 3.085(19) no
C46 . H11 . 2.91(2) no
C46 . H12 . 2.478(18) no
C46 . H17 . 0.95001(12) no
C46 . H18 . 0.94995(8) no
C46 . H19 . 2.659(19) no
H10 . H41 . 2.697(19) no
H13 . H14 . 2.37(2) no
H13 . H40 . 3.38(2) no
H14 . H15 . 2.28(2) no
H14 . H40 . 3.41(2) no
H16 . H41 . 3.38(2) no
H40 . H41 . 2.35(2) no
Zn1 . N7 . 2.736(13) yes
Zn1 . H17 . 3.194(12) no
O1 . H37 . 2.455(19) no
N1 . H17 . 2.010(17) no
C7 . C10 . 2.80(2) yes
C7 . C11 . 2.514(18) yes
C7 . C12 . 1.455(18) yes
C7 . C13 . 2.440(18) yes
C10 . C27 . 3.172(18) yes
C10 . H7 . 0.94993(9) no
C10 . H27 . 3.462(17) no
C11 . C27 . 2.970(17) yes
C11 . H7 . 1.983(18) no
C12 . H7 . 3.30(2) no
C14 . H17 . 3.35(2) no
C15 . C17 . 2.541(19) yes
C15 . H17 . 2.52(2) no
C16 . C17 . 1.36(2) yes
C17 . C18 . 1.40(2) yes
C17 . C19 . 2.37(2) yes
C17 . H11 . 2.652(19) no
C17 . H12 . 2.96(2) no
C17 . H13 . 0.9500(1) no
C17 . H14 . 2.05(2) no
C17 . H15 . 3.24(2) no
C17 . H41 . 3.39(2) no
C21 . H17 . 1.969(18) no
C27 . H31 . 2.507(18) no
C31 . H27 . 2.060(18) no
C41 . H37 . 0.95000(11) no
H11 . H17 . 3.07(2) no
H12 . H17 . 2.163(19) no
H17 . H18 . 1.55126(16) no
H17 . H19 . 3.034(19) no
N1 . H9 . 2.055(19) no
C1 . H9 . 2.044(19) no
C9 . C10 . 1.423(18) yes
C9 . C11 . 2.471(19) yes
C9 . C12 . 2.88(2) yes
C14 . H9 . 0.95001(8) no
C15 . H9 . 2.407(18) no
C16 . C19 . 2.73(2) yes
C16 . H9 . 2.918(18) no
C17 . C19 . 2.37(2) yes
C18 . C19 . 1.33(2) yes
C19 . H13 . 3.23(2) no
C19 . H14 . 1.98(2) no
C19 . H15 . 0.9500(1) no
C19 . H16 . 1.97(2) no
C19 . H41 . 3.422(19) no
C21 . H19 . 2.022(17) no
C29 . C31 . 2.35(2) yes
C31 . H29 . 0.94994(8) no
C41 . H39 . 3.26(2) no
H1 . H9 . 2.412(18) no
H9 . H10 . 1.55122(16) no
H9 . H11 . 2.147(18) no
H9 . H12 . 3.302(19) no
H9 . H18 . 3.24(2) no
H9 . H41 . 2.864(18) no
H17 . H19 . 3.034(19) no
H18 . H19 . 2.42(2) no
Zn1 . H10 . 2.822(13) no
O1 . H10 . 3.554(16) no
N1 . H10 . 2.047(16) no
C1 . H10 . 2.053(17) no
C10 . C11 . 1.359(18) yes
C10 . C12 . 2.44(2) yes
C10 . H21 . 3.498(18) no
C13 . H10 . 2.618(18) no
C14 . H10 . 0.94998(9) no
C15 . H10 . 3.120(17) no
C16 . H10 . 3.478(18) no
C21 . H10 . 3.313(19) no
H1 . H10 . 3.470(18) no
H10 . H11 . 3.280(18) no
H10 . H18 . 3.325(19) no
H10 . H41 . 2.697(19) no
N1 . H11 . 2.024(17) no
C1 . H11 . 3.357(18) no
C10 . C11 . 1.359(18) yes
C11 . C12 . 1.487(19) yes
C11 . C13 . 2.511(16) yes
C11 . H21 . 3.476(19) no
C11 . H31 . 2.99(2) no
C14 . H11 . 2.491(17) no
C15 . H11 . 0.95000(11) no
C16 . H11 . 2.047(19) no
C17 . H11 . 2.652(19) no
H1 . H11 . 2.753(17) no
H10 . H11 . 3.280(18) no
H11 . H12 . 1.55129(14) no
H11 . H13 . 2.509(19) no
H11 . H17 . 3.07(2) no
H11 . H18 . 2.956(19) no
Zn2 . C33 . 3.021(14) yes
Zn2 . C34 . 3.054(13) yes
Zn2 . C35 . 2.945(13) yes
Zn2 . C39 . 3.006(15) yes
Zn2 . H23 . 3.240(11) no
Zn2 . H30 . 3.069(14) no
Zn2 . H32 . 3.344(13) no
Zn2 . H36 . 3.044(14) no
O2 . O3 . 2.488(11) yes
O2 . H23 . 2.665(13) no
O2 . H32 . 3.447(15) no
O3 . N2 . 3.038(15) yes
O3 . C25 . 3.450(18) yes
O3 . C26 . 3.581(15) yes
O3 . H22 . 3.209(18) no
O3 . H23 . 2.662(15) no
O3 . H32 . 3.498(15) no
N2 . C13 . 3.346(16) yes
N2 . C23 . 2.759(19) yes
N2 . H23 . 3.502(15) no
N3 . C20 . 1.341(17) yes
N3 . H12 . 2.862(16) no
C2 . C3 . 1.385(19) yes
C2 . H3 . 3.241(19) no
C3 . C28 . 2.756(19) yes
C3 . H2 . 0.94997(9) no
C12 . C13 . 1.370(19) yes
C12 . C23 . 3.42(2) yes
C12 . C34 . 3.450(18) yes
C12 . H23 . 2.638(17) no
C12 . H31 . 3.174(19) no
C12 . H32 . 3.231(19) no
C13 . C21 . 3.219(17) yes
C13 . C22 . 3.384(18) yes
C13 . C25 . 3.557(18) yes
C13 . C26 . 3.008(16) yes
C13 . C28 . 1.454(18) yes
C13 . H23 . 2.596(16) no
C13 . H32 . 2.871(17) no
C21 . C23 . 2.40(2) yes
C22 . C23 . 1.33(2) yes
C23 . C24 . 1.47(2) yes
C23 . C25 . 2.41(2) yes
C23 . H20 . 0.95006(11) no
C23 . H21 . 2.13(2) no
C23 . H22 . 3.27(2) no
C25 . H23 . 3.108(17) no
C26 . C34 . 2.450(19) yes
C26 . H23 . 0.9500(1) no
C26 . H31 . 2.816(19) no
C26 . H32 . 2.51(2) no
C27 . C30 . 2.508(17) yes
C27 . C34 . 2.423(18) yes
C27 . C35 . 3.021(18) yes
C27 . H23 . 3.247(16) no
C27 . H31 . 2.507(18) no
C27 . H32 . 3.230(18) no
C28 . H3 . 3.317(18) no
C29 . C30 . 1.345(19) yes
C29 . C31 . 2.35(2) yes
C29 . C32 . 2.703(17) yes
C29 . C33 . 2.294(16) yes
C29 . H30 . 3.154(16) no
C30 . C32 . 2.405(17) yes
C30 . H24 . 3.517(16) no
C30 . H25 . 2.970(18) no
C30 . H26 . 2.588(17) no
C30 . H27 . 0.9500(1) no
C30 . H28 . 3.268(17) no
C30 . H29 . 2.050(19) no
C31 . C32 . 1.391(18) yes
C31 . H27 . 2.060(18) no
C31 . H28 . 2.043(18) no
C31 . H29 . 0.94994(8) no
C32 . C33 . 1.379(19) yes
C32 . H27 . 3.272(17) no
C32 . H28 . 0.9500(1) no
C32 . H29 . 2.049(19) no
C32 . H30 . 2.014(18) no
C33 . H28 . 2.041(19) no
C33 . H29 . 3.246(19) no
C34 . H23 . 2.579(18) no
C34 . H24 . 3.239(19) no
C34 . H25 . 2.469(17) no
C34 . H26 . 2.777(18) no
C34 . H32 . 0.95000(11) no
C35 . H25 . 2.622(17) no
C35 . H32 . 2.035(17) no
C36 . H25 . 3.51(2) no
C36 . H32 . 2.91(2) no
C42 . C43 . 1.34(2) yes
C42 . H37 . 2.06(2) no
C42 . H38 . 0.95002(8) no
C42 . H39 . 2.00(2) no
H2 . H3 . 2.247(19) no
H12 . H13 . 3.09(2) no
H22 . H23 . 2.922(18) no
H23 . H24 . 1.55120(15) no
H23 . H26 . 3.428(16) no
H23 . H31 . 3.080(18) no
H23 . H32 . 2.288(19) no
H24 . H32 . 3.37(2) no
H25 . H31 . 2.482(17) no
H25 . H32 . 3.392(17) no
H26 . H31 . 2.564(19) no
H26 . H32 . 3.529(18) no
H28 . H30 . 2.328(19) no
H31 . H32 . 1.55125(18) no
H32 . H33 . 3.001(19) no
Zn2 . N4 . 2.303(9) yes
Zn2 . C34 . 3.054(13) yes
Zn2 . H24 . 3.084(12) no
O2 . O4 . 2.566(11) yes
O2 . N4 . 3.076(12) yes
O2 . H24 . 3.037(14) no
O4 . C20 . 3.297(17) yes
N2 . C14 . 3.478(19) yes
N2 . C24 . 2.394(19) yes
N2 . C46 . 2.383(17) yes
N4 . C12 . 3.456(16) yes
N4 . C26 . 1.458(15) yes
N4 . C27 . 1.475(14) yes
N4 . C29 . 2.455(16) yes
N4 . H23 . 1.979(15) no
N4 . H24 . 1.968(16) no
N4 . H25 . 2.003(14) no
N4 . H26 . 2.006(14) no
N4 . H32 . 2.001(17) no
C2 . C4 . 2.395(19) yes
C2 . C14 . 2.479(18) yes
C2 . C46 . 3.33(2) yes
C4 . C28 . 2.447(18) yes
C4 . H2 . 1.970(19) no
C12 . C24 . 3.489(19) yes
C12 . C34 . 3.450(18) yes
C12 . H4 . 3.332(18) no
C12 . H24 . 3.308(17) no
C14 . C21 . 3.16(2) yes
C14 . C28 . 2.564(18) yes
C14 . H12 . 3.276(18) no
C20 . H14 . 3.16(3) no
C20 . H41 . 3.00(2) no
C21 . C24 . 2.79(2) yes
C21 . C46 . 1.441(19) yes
C22 . C24 . 2.40(2) yes
C22 . C46 . 2.49(2) yes
C23 . C24 . 1.47(2) yes
C24 . C25 . 1.39(2) yes
C24 . H20 . 2.11(2) no
C24 . H21 . 0.94998(9) no
C24 . H22 . 2.02(2) no
C25 . H24 . 3.537(16) no
C26 . C34 . 2.450(19) yes
C26 . H24 . 0.95000(11) no
C27 . C34 . 2.423(18) yes
C27 . H24 . 2.628(16) no
C28 . C46 . 3.379(18) yes
C28 . H4 . 3.332(18) no
C29 . H24 . 2.728(16) no
C34 . H23 . 2.579(18) no
C34 . H24 . 3.239(19) no
C34 . H25 . 2.469(17) no
C34 . H26 . 2.777(18) no
C34 . H32 . 0.95000(11) no
C40 . C42 . 2.42(2) yes
C40 . H32 . 3.485(18) no
C41 . C42 . 1.42(2) yes
C42 . C43 . 1.34(2) yes
C42 . C44 . 2.35(2) yes
C42 . C45 . 2.75(2) yes
C42 . H40 . 3.20(2) no
C46 . H12 . 2.478(18) no
H22 . H24 . 3.134(17) no
H23 . H24 . 1.55120(15) no
H24 . H25 . 3.514(17) no
H24 . H26 . 2.792(16) no
H24 . H32 . 3.37(2) no
N2 . H10 . 3.301(19) no
C2 . H10 . 3.221(18) no
C10 . C12 . 2.44(2) yes
C10 . C26 . 2.517(17) yes
C10 . C27 . 3.172(18) yes
C10 . H21 . 3.498(18) no
C10 . H23 . 3.229(17) no
C10 . H24 . 2.618(16) no
C10 . H26 . 2.482(18) no
C10 . H27 . 3.462(17) no
C21 . H10 . 3.313(19) no
C28 . H10 . 2.628(18) no
H10 . H23 . 3.599(18) no
H10 . H32 . 3.473(17) no
O3 . O4 . 2.519(11) yes
O3 . C14 . 3.334(16) yes
O3 . C40 . 3.321(17) yes
O3 . C45 . 3.375(19) yes
O3 . H41 . 2.766(19) no
N3 . C14 . 3.556(16) yes
N3 . H41 . 2.771(18) no
N4 . C34 . 1.469(17) yes
N4 . C35 . 2.434(17) yes
N4 . H23 . 1.979(15) no
N4 . H31 . 1.998(16) no
N4 . H32 . 2.001(17) no
C3 . C4 . 1.34(2) yes
C4 . H3 . 0.95001(9) no
C13 . C14 . 3.024(18) yes
C13 . C34 . 3.446(17) yes
C23 . C24 . 1.47(2) yes
C30 . H24 . 3.517(16) no
C34 . C35 . 1.509(18) yes
C34 . C36 . 2.52(2) yes
C34 . H23 . 2.579(18) no
C34 . H24 . 3.239(19) no
C34 . H31 . 0.94997(9) no
C34 . H32 . 0.95000(11) no
C34 . H33 . 2.70(2) no
C35 . H34 . 3.27(2) no
C36 . H34 . 2.06(2) no
C37 . H34 . 0.95005(9) no
C38 . H34 . 2.14(3) no
C39 . H34 . 3.31(2) no
C40 . C43 . 2.81(2) yes
C40 . H32 . 3.485(18) no
C40 . H37 . 1.982(18) no
C40 . H38 . 3.27(2) no
C41 . C43 . 2.39(2) yes
C41 . H37 . 0.95000(11) no
C41 . H38 . 2.08(2) no
C41 . H39 . 3.26(2) no
C42 . C43 . 1.34(2) yes
C42 . H37 . 2.06(2) no
C42 . H38 . 0.95002(8) no
C42 . H39 . 2.00(2) no
C43 . C44 . 1.40(2) yes
C43 . C45 . 2.43(2) yes
C43 . H37 . 3.24(2) no
C43 . H38 . 1.98(2) no
C43 . H39 . 0.95001(8) no
C43 . H40 . 2.04(2) no
C43 . H41 . 3.28(2) no
C44 . H38 . 3.21(2) no
C44 . H39 . 2.05(2) no
C45 . H37 . 3.20(2) no
C45 . H39 . 3.28(2) no
H3 . H4 . 2.479(19) no
H13 . H14 . 2.37(2) no
H13 . H40 . 3.38(2) no
H23 . H24 . 1.55120(15) no
H24 . H32 . 3.37(2) no
H33 . H34 . 2.38(2) no
H34 . H35 . 2.47(2) no
H34 . H37 . 3.588(19) no
H39 . H40 . 2.34(2) no
N3 . C19 . 2.363(17) yes
N3 . H9 . 3.567(16) no
C19 . H13 . 3.23(2) no
C23 . H19 . 1.97(2) no
C29 . C30 . 1.345(19) yes
C29 . C31 . 2.35(2) yes
C29 . C32 . 2.703(17) yes
C29 . C33 . 2.294(16) yes
C29 . H30 . 3.154(16) no
C30 . H29 . 2.050(19) no
C31 . H29 . 0.94994(8) no
C32 . H29 . 2.049(19) no
C33 . H29 . 3.246(19) no
C35 . C39 . 2.378(18) yes
C36 . C39 . 2.83(2) yes
C37 . C39 . 2.46(2) yes
C38 . C39 . 1.37(2) yes
C39 . H34 . 3.31(2) no
C39 . H35 . 2.03(2) no
C39 . H36 . 0.95001(8) no
C39 . H37 . 3.14(2) no
C43 . H39 . 0.95001(8) no
H38 . H39 . 2.29(2) no
O3 . H10 . 2.554(16) no
N3 . H10 . 3.529(16) no
C10 . H23 . 3.229(17) no
C13 . H10 . 2.618(18) no
H10 . H23 . 3.599(18) no
H10 . H32 . 3.473(17) no
O5 . O7 . 2.218(15) yes
O5 . N7 . 1.311(16) yes
N5 . C27 . 2.436(15) yes
N5 . H27 . 3.227(16) no
C5 . C7 . 2.41(2) yes
C7 . H5 . 2.115(19) no
C15 . C17 . 2.541(19) yes
C15 . H17 . 2.52(2) no
C17 . H15 . 3.24(2) no
C27 . C35 . 3.021(18) yes
C27 . H25 . 0.94996(8) no
C35 . C37 . 2.40(2) yes
C35 . H37 . 3.221(19) no
C37 . H35 . 2.16(2) no
C45 . H37 . 3.20(2) no
H25 . H27 . 3.122(18) no
N5 . H28 . 3.188(17) no
C5 . C28 . 1.457(18) yes
C5 . H8 . 3.341(17) no
C8 . H5 . 0.9500(1) no
C15 . H18 . 2.818(18) no
C18 . H15 . 1.98(2) no
C25 . H8 . 3.339(19) no
C35 . C38 . 2.79(2) yes
C38 . H35 . 0.94997(9) no
N5 . C29 . 1.358(15) yes
C5 . H19 . 3.339(19) no
C9 . H5 . 2.01(2) no
C15 . H9 . 2.407(18) no
C19 . H15 . 0.9500(1) no
C29 . H25 . 2.038(18) no
C35 . C39 . 2.378(18) yes
C39 . H35 . 2.03(2) no
C45 . H9 . 3.354(19) no
C45 . H39 . 3.28(2) no
C10 . H5 . 3.263(19) no
C15 . H10 . 3.120(17) no
C45 . H10 . 3.24(2) no
C15 . H11 . 0.95000(11) no
C7 . C8 . 1.49(2) yes
C7 . C28 . 2.85(2) yes
C7 . H8 . 3.296(18) no
C8 . H7 . 3.23(2) no
C17 . C18 . 1.40(2) yes
C37 . C38 . 1.50(2) yes
C38 . H37 . 3.16(2) no
H17 . H18 . 1.55126(16) no
H37 . H38 . 2.37(2) no
C7 . C9 . 2.46(2) yes
C9 . H7 . 2.044(19) no
C17 . C19 . 2.37(2) yes
C27 . C29 . 1.521(17) yes
C29 . H7 . 3.042(17) no
C29 . H27 . 2.007(18) no
C37 . C39 . 2.46(2) yes
C39 . H37 . 3.14(2) no
H17 . H19 . 3.034(19) no
H27 . H29 . 2.368(18) no
C7 . C10 . 2.80(2) yes
C10 . C27 . 3.172(18) yes
C10 . H7 . 0.94993(9) no
C10 . H27 . 3.462(17) no
C7 . C11 . 2.514(18) yes
C11 . C27 . 2.970(17) yes
C11 . H7 . 1.983(18) no
C17 . H11 . 2.652(19) no
H11 . H17 . 3.07(2) no
C8 . C9 . 1.35(2) yes
C18 . C19 . 1.33(2) yes
C28 . H9 . 3.253(19) no
C28 . H19 . 3.369(19) no
C38 . C39 . 1.37(2) yes
H8 . H9 . 3.491(18) no
H9 . H18 . 3.24(2) no
H18 . H19 . 2.42(2) no
H28 . H29 . 2.362(18) no
H38 . H39 . 2.29(2) no
C8 . C10 . 2.394(19) yes
C28 . H10 . 2.628(18) no
H8 . H10 . 2.068(18) no
H10 . H18 . 3.325(19) no
C8 . C11 . 2.872(19) yes
C11 . H8 . 2.666(17) no
H11 . H18 . 2.956(19) no
C9 . C10 . 1.423(18) yes
H9 . H10 . 1.55122(16) no
C9 . C11 . 2.471(19) yes
H9 . H11 . 2.147(18) no
C10 . C11 . 1.359(18) yes
H10 . H11 . 3.280(18) no
C17 . H13 . 0.9500(1) no
C18 . C20 . 2.30(3) yes
Zn1 . C16 . 2.983(16) yes
Zn1 . H16 . 3.130(14) no
O5 . H16 . 3.07(2) no
N2 . H19 . 3.192(17) no
C1 . C14 . 1.538(18) yes
C13 . C14 . 3.024(18) yes
C14 . C15 . 2.483(17) yes
C14 . C16 . 3.176(18) yes
C16 . H14 . 3.23(2) no
C17 . H14 . 2.05(2) no
C18 . H14 . 0.94998(8) no
C19 . H14 . 1.98(2) no
C13 . C14 . 3.024(18) yes
C14 . C15 . 2.483(17) yes
C21 . H19 . 2.022(17) no
C14 . C28 . 2.564(18) yes
C46 . H19 . 2.659(19) no
C14 . H8 . 2.722(18) no
C15 . H10 . 3.120(17) no
