#------------------------------------------------------------------------------
#$Date: 2016-03-17 14:53:33 +0200 (Thu, 17 Mar 2016) $
#$Revision: 178237 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000537.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_4000537
loop_
_publ_author_name
'Mizukami, Shin'
'Houjou, Hirohiko'
'Sugaya, Kenta'
'Koyama, Emiko'
'Tokuhisa, Hideo'
'Sasaki, Takeshi'
'Kanesato, Masatoshi'
_publ_section_title
;
 Fluorescence Color Modulation by Intramolecular and Intermolecular
 π--π Interactions in a Helical Zinc(II) Complex
;
_journal_coden_ASTM              CMATEX
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              50
_journal_page_last               56
_journal_paper_doi               10.1021/cm049744s
_journal_volume                  17
_journal_year                    2005
_chemical_formula_moiety         'C52 H68 N4 O5 Zn2 '
_chemical_formula_sum            'C52 H68 N4 O5 Zn2'
_chemical_formula_weight         959.89
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.73(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.307(6)
_cell_length_b                   19.782(6)
_cell_length_c                   16.817(7)
_cell_measurement_reflns_used    42111
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     5019.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47374
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       71.2(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7336
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo² + 2.0000σ²(Fo) + 0.2000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                6595
_reflns_number_total             11357
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            1
_cod_data_source_block           cm049744ssi20040219_042336.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' not measured ' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C52 H68 N4 O5 Zn2 '
_cod_database_code               4000537
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.16982(3) -0.08365(2) -0.91413(2) 0.0316(1) Uani 1.00 1 d . . .
Zn2 Zn -0.36950(3) -0.12177(2) -1.09342(3) 0.0388(1) Uani 1.00 1 d . . .
O1 O -0.2136(2) -0.0369(1) -0.8307(1) 0.0404(8) Uani 1.00 1 d . . .
O2 O -0.3589(2) -0.0995(1) -1.2013(2) 0.0435(8) Uani 1.00 1 d . . .
O3 O -0.0459(2) -0.1056(1) -0.8937(1) 0.0468(9) Uani 1.00 1 d . . .
O4 O -0.4767(2) -0.1585(1) -1.0689(2) 0.0424(8) Uani 1.00 1 d . . .
C49 C -0.0820(4) -0.1760(3) -0.5520(5) 0.105(3) Uani 1.00 1 d . . .
N1 N -0.2267(3) -0.1717(2) -0.8983(2) 0.050(1) Uani 1.00 1 d . . .
N2 N -0.2742(2) -0.1919(2) -1.0801(2) 0.047(1) Uani 1.00 1 d . . .
N3 N -0.1667(2) -0.0396(1) -1.0203(2) 0.0315(9) Uani 1.00 1 d . . .
N4 N -0.3638(2) -0.0455(1) -1.0137(2) 0.0333(9) Uani 1.00 1 d . . .
C1 C -0.2054(4) -0.2328(2) -0.9468(3) 0.075(2) Uani 1.00 1 d . . .
C2 C -0.2687(4) -0.2459(2) -1.0177(3) 0.068(2) Uani 1.00 1 d . . .
C3 C -0.2360(3) 0.0054(2) -1.0634(2) 0.039(1) Uani 1.00 1 d . . .
C4 C -0.3116(3) 0.0165(2) -1.0176(3) 0.042(1) Uani 1.00 1 d . . .
C5 C -0.2640(3) -0.1803(3) -0.8369(3) 0.059(2) Uani 1.00 1 d . . .
C6 C -0.2818(3) -0.1319(3) -0.7775(3) 0.050(1) Uani 1.00 1 d . . .
C7 C -0.2521(3) -0.0632(2) -0.7740(2) 0.044(1) Uani 1.00 1 d . . .
C8 C -0.2662(4) -0.0225(3) -0.7078(3) 0.067(2) Uani 1.00 1 d . . .
C9 C -0.3140(4) -0.0503(4) -0.6523(3) 0.090(2) Uani 1.00 1 d . . .
C10 C -0.3446(4) -0.1166(4) -0.6576(4) 0.094(2) Uani 1.00 1 d . . .
C11 C -0.3267(3) -0.1569(3) -0.7175(3) 0.079(2) Uani 1.00 1 d . . .
C12 C -0.2356(5) 0.0487(3) -0.7012(3) 0.086(2) Uani 1.00 1 d . . .
C13 C -0.1366(5) 0.0525(3) -0.6999(3) 0.091(2) Uani 1.00 1 d . . .
C14 C -0.2833(5) 0.0925(3) -0.7702(3) 0.105(3) Uani 1.00 1 d . . .
C15 C -0.2509(7) 0.0820(4) -0.6210(4) 0.165(4) Uani 1.00 1 d . . .
C16 C -0.2209(3) -0.1957(2) -1.1318(3) 0.054(1) Uani 1.00 1 d . . .
C17 C -0.2189(3) -0.1535(2) -1.2016(3) 0.044(1) Uani 1.00 1 d . . .
C18 C -0.2893(3) -0.1097(2) -1.2354(2) 0.036(1) Uani 1.00 1 d . . .
C19 C -0.2852(3) -0.0757(2) -1.3099(2) 0.043(1) Uani 1.00 1 d . . .
C20 C -0.2090(4) -0.0838(3) -1.3426(3) 0.061(2) Uani 1.00 1 d . . .
C21 C -0.1388(4) -0.1251(3) -1.3083(3) 0.068(2) Uani 1.00 1 d . . .
C22 C -0.1443(3) -0.1605(3) -1.2399(3) 0.059(2) Uani 1.00 1 d . . .
C23 C -0.3632(3) -0.0325(2) -1.3502(2) 0.054(1) Uani 1.00 1 d . . .
C24 C -0.3763(3) 0.0284(2) -1.2971(3) 0.057(2) Uani 1.00 1 d . . .
C25 C -0.3469(5) -0.0039(3) -1.4320(3) 0.104(3) Uani 1.00 1 d . . .
C26 C -0.4473(4) -0.0746(3) -1.3664(3) 0.084(2) Uani 1.00 1 d . . .
C27 C -0.0993(2) -0.0499(2) -1.0555(2) 0.032(1) Uani 1.00 1 d . . .
C28 C -0.0208(2) -0.0891(2) -1.0280(2) 0.031(1) Uani 1.00 1 d . . .
C29 C 0.0034(2) -0.1150(2) -0.9487(2) 0.034(1) Uani 1.00 1 d . . .
C30 C 0.0853(3) -0.1511(2) -0.9280(3) 0.040(1) Uani 1.00 1 d . . .
C31 C 0.1361(3) -0.1604(2) -0.9876(3) 0.049(1) Uani 1.00 1 d . . .
C32 C 0.1126(3) -0.1346(2) -1.0653(3) 0.052(1) Uani 1.00 1 d . . .
C33 C 0.0365(3) -0.0986(2) -1.0847(2) 0.044(1) Uani 1.00 1 d . . .
C34 C 0.1131(3) -0.1780(3) -0.8416(3) 0.053(1) Uani 1.00 1 d . . .
C35 C 0.0443(3) -0.2296(3) -0.8218(3) 0.077(2) Uani 1.00 1 d . . .
C36 C 0.2035(3) -0.2134(3) -0.8309(3) 0.082(2) Uani 1.00 1 d . . .
C37 C 0.1219(3) -0.1197(3) -0.7807(3) 0.070(2) Uani 1.00 1 d . . .
C38 C -0.4086(2) -0.0504(2) -0.9548(2) 0.034(1) Uani 1.00 1 d . . .
C39 C -0.4678(2) -0.1047(2) -0.9406(2) 0.032(1) Uani 1.00 1 d . . .
C40 C -0.4988(2) -0.1561(2) -0.9974(2) 0.034(1) Uani 1.00 1 d . . .
C41 C -0.5579(3) -0.2067(2) -0.9755(3) 0.040(1) Uani 1.00 1 d . . .
C42 C -0.5787(3) -0.2037(2) -0.8993(3) 0.049(1) Uani 1.00 1 d . . .
C43 C -0.5489(3) -0.1531(3) -0.8440(3) 0.052(1) Uani 1.00 1 d . . .
C44 C -0.4945(3) -0.1035(2) -0.8645(2) 0.043(1) Uani 1.00 1 d . . .
C45 C -0.5944(3) -0.2616(2) -1.0362(3) 0.051(1) Uani 1.00 1 d . . .
C46 C -0.5188(3) -0.3029(2) -1.0630(3) 0.056(2) Uani 1.00 1 d . . .
C47 C -0.6535(3) -0.3123(3) -0.9998(4) 0.075(2) Uani 1.00 1 d . . .
C48 C -0.6512(3) -0.2294(3) -1.1097(3) 0.074(2) Uani 1.00 1 d . . .
C50 C -0.0794(7) -0.1145(5) -0.580(1) 0.284(7) Uani 1.00 1 d . . .
C51 C 0.006(1) -0.0906(6) -0.557(1) 0.35(1) Uani 1.00 1 d . . .
C52 C 0.0574(7) -0.1544(7) -0.5648(7) 0.197(6) Uani 1.00 1 d . . .
O5 O -0.0071(7) -0.1985(6) -0.569(1) 0.400(8) Uani 1.00 1 d . . .
H1 H -0.2005(4) -0.2715(2) -0.9128(3) 0.085(2) Uiso 1.00 1 c . . .
H2 H -0.1503(4) -0.2246(2) -0.9638(3) 0.085(2) Uiso 1.00 1 c . . .
H3 H -0.2557(4) -0.2877(2) -1.0408(3) 0.080(2) Uiso 1.00 1 c . . .
H4 H -0.3250(4) -0.2485(2) -1.0013(3) 0.080(2) Uiso 1.00 1 c . . .
H5 H -0.2595(3) -0.0145(2) -1.1139(2) 0.047(2) Uiso 1.00 1 c . . .
H6 H -0.2098(3) 0.0477(2) -1.0721(2) 0.047(2) Uiso 1.00 1 c . . .
H7 H -0.2874(3) 0.0304(2) -0.9643(3) 0.049(2) Uiso 1.00 1 c . . .
H8 H -0.3496(3) 0.0509(2) -1.0433(3) 0.050(2) Uiso 1.00 1 c . . .
H9 H -0.2826(3) -0.2253(3) -0.8292(3) 0.069(2) Uiso 1.00 1 c . . .
H10 H -0.3258(4) -0.0229(4) -0.6090(3) 0.114(3) Uiso 1.00 1 c . . .
H11 H -0.3786(4) -0.1331(4) -0.6194(4) 0.117(3) Uiso 1.00 1 c . . .
H12 H -0.3448(3) -0.2029(3) -0.7193(3) 0.095(2) Uiso 1.00 1 c . . .
H13 H -0.1236(5) 0.0337(3) -0.7486(3) 0.107(3) Uiso 1.00 1 c . . .
H14 H -0.1070(5) 0.0273(3) -0.6553(3) 0.107(3) Uiso 1.00 1 c . . .
H15 H -0.1172(5) 0.0981(3) -0.6954(3) 0.107(3) Uiso 1.00 1 c . . .
H16 H -0.2628(5) 0.1379(3) -0.7655(3) 0.131(3) Uiso 1.00 1 c . . .
H17 H -0.3447(5) 0.0914(3) -0.7674(3) 0.131(3) Uiso 1.00 1 c . . .
H18 H -0.2740(5) 0.0745(3) -0.8205(3) 0.131(3) Uiso 1.00 1 c . . .
H19 H -0.2304(7) 0.1274(4) -0.6178(4) 0.207(5) Uiso 1.00 1 c . . .
H20 H -0.2204(7) 0.0571(4) -0.5764(4) 0.207(5) Uiso 1.00 1 c . . .
H21 H -0.3127(7) 0.0813(4) -0.6198(4) 0.207(5) Uiso 1.00 1 c . . .
H22 H -0.1776(3) -0.2305(2) -1.1224(3) 0.064(2) Uiso 1.00 1 c . . .
H23 H -0.2043(4) -0.0600(3) -1.3908(3) 0.078(2) Uiso 1.00 1 c . . .
H24 H -0.0876(4) -0.1287(3) -1.3330(3) 0.087(2) Uiso 1.00 1 c . . .
H25 H -0.0973(3) -0.1897(3) -1.2172(3) 0.072(2) Uiso 1.00 1 c . . .
H26 H -0.3244(3) 0.0556(2) -1.2895(3) 0.068(2) Uiso 1.00 1 c . . .
H27 H -0.3875(3) 0.0131(2) -1.2462(3) 0.068(2) Uiso 1.00 1 c . . .
H28 H -0.4252(3) 0.0544(2) -1.3228(3) 0.068(2) Uiso 1.00 1 c . . .
H29 H -0.3386(5) -0.0400(3) -1.4672(3) 0.127(3) Uiso 1.00 1 c . . .
H30 H -0.2952(5) 0.0236(3) -1.4231(3) 0.127(3) Uiso 1.00 1 c . . .
H31 H -0.3963(5) 0.0226(3) -1.4557(3) 0.127(3) Uiso 1.00 1 c . . .
H32 H -0.4951(4) -0.0473(3) -1.3916(3) 0.096(2) Uiso 1.00 1 c . . .
H33 H -0.4600(4) -0.0913(3) -1.3166(3) 0.096(2) Uiso 1.00 1 c . . .
H34 H -0.4394(4) -0.1115(3) -1.4006(3) 0.096(2) Uiso 1.00 1 c . . .
H35 H -0.1018(2) -0.0287(2) -1.1066(2) 0.039(1) Uiso 1.00 1 c . . .
H36 H 0.1894(3) -0.1857(2) -0.9746(3) 0.059(2) Uiso 1.00 1 c . . .
H37 H 0.1497(3) -0.1420(2) -1.1044(3) 0.064(2) Uiso 1.00 1 c . . .
H38 H 0.0212(3) -0.0795(2) -1.1371(2) 0.053(2) Uiso 1.00 1 c . . .
H39 H -0.0126(3) -0.2093(3) -0.8264(3) 0.094(2) Uiso 1.00 1 c . . .
H40 H 0.0617(3) -0.2464(3) -0.7685(3) 0.094(2) Uiso 1.00 1 c . . .
H41 H 0.0419(3) -0.2659(3) -0.8592(3) 0.094(2) Uiso 1.00 1 c . . .
H42 H 0.1989(3) -0.2497(3) -0.8683(3) 0.098(3) Uiso 1.00 1 c . . .
H43 H 0.2191(3) -0.2305(3) -0.7776(3) 0.098(3) Uiso 1.00 1 c . . .
H44 H 0.2478(3) -0.1827(3) -0.8417(3) 0.098(3) Uiso 1.00 1 c . . .
H45 H 0.1665(3) -0.0895(3) -0.7921(3) 0.083(2) Uiso 1.00 1 c . . .
H46 H 0.1378(3) -0.1366(3) -0.7273(3) 0.083(2) Uiso 1.00 1 c . . .
H47 H 0.0670(3) -0.0964(3) -0.7855(3) 0.083(2) Uiso 1.00 1 c . . .
H48 H -0.4020(2) -0.0143(2) -0.9171(2) 0.040(1) Uiso 1.00 1 c . . .
H49 H -0.6151(3) -0.2384(2) -0.8834(3) 0.061(2) Uiso 1.00 1 c . . .
H50 H -0.5664(3) -0.1529(3) -0.7925(3) 0.065(2) Uiso 1.00 1 c . . .
H51 H -0.4747(3) -0.0683(2) -0.8275(2) 0.052(2) Uiso 1.00 1 c . . .
H52 H -0.5433(3) -0.3357(2) -1.1017(3) 0.068(2) Uiso 1.00 1 c . . .
H53 H -0.4855(3) -0.3249(2) -1.0176(3) 0.068(2) Uiso 1.00 1 c . . .
H54 H -0.4812(3) -0.2733(2) -1.0863(3) 0.068(2) Uiso 1.00 1 c . . .
H55 H -0.7013(3) -0.2890(3) -0.9828(4) 0.092(2) Uiso 1.00 1 c . . .
H56 H -0.6191(3) -0.3342(3) -0.9549(4) 0.092(2) Uiso 1.00 1 c . . .
H57 H -0.6761(3) -0.3451(3) -1.0393(4) 0.092(2) Uiso 1.00 1 c . . .
H58 H -0.6164(3) -0.1976(3) -1.1329(3) 0.084(2) Uiso 1.00 1 c . . .
H59 H -0.7003(3) -0.2070(3) -1.0937(3) 0.084(2) Uiso 1.00 1 c . . .
H60 H -0.6719(3) -0.2633(3) -1.1482(3) 0.084(2) Uiso 1.00 1 c . . .
H61 H -0.1206(7) -0.0862(5) -0.559(1) 0.32(1) Uiso 1.00 1 c . . .
H62 H -0.0939(7) -0.1161(5) -0.637(1) 0.32(1) Uiso 1.00 1 c . . .
H63 H 0.015(1) -0.0736(6) -0.503(1) 0.41(1) Uiso 1.00 1 c . . .
H64 H 0.021(1) -0.0568(6) -0.592(1) 0.41(1) Uiso 1.00 1 c . . .
H65 H 0.1034(7) -0.1596(7) -0.5196(7) 0.249(7) Uiso 1.00 1 c . . .
H66 H 0.0820(7) -0.1556(7) -0.6130(7) 0.249(7) Uiso 1.00 1 c . . .
H67 H -0.1304(4) -0.2024(3) -0.5779(5) 0.122(3) Uiso 1.00 1 c . . .
H68 H -0.0834(4) -0.1738(3) -0.4958(5) 0.122(3) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.284 1.430
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Zn1 . O3 . 116.10(12) yes
O1 . Zn1 . N1 . 96.37(14) yes
O3 . Zn1 . N1 . 102.73(14) yes
O1 . Zn1 . N3 . 120.96(12) yes
O3 . Zn1 . N3 . 94.99(12) yes
N1 . Zn1 . N3 . 125.49(14) yes
O2 . Zn2 . O4 . 120.76(12) yes
O2 . Zn2 . N2 . 95.12(13) yes
O4 . Zn2 . N2 . 110.51(13) yes
O2 . Zn2 . N4 . 117.52(12) yes
O4 . Zn2 . N4 . 94.82(12) yes
N2 . Zn2 . N4 . 119.84(14) yes
Zn1 . O1 . C7 . 127.1(3) yes
Zn2 . O2 . C18 . 126.2(3) yes
Zn1 . O3 . C29 . 125.4(2) yes
Zn2 . O4 . C40 . 123.7(2) yes
C50 . C49 . O5 . 99.1(9) yes
C50 . C49 . H67 . 114.8(9) no
O5 . C49 . H67 . 110.9(9) no
C50 . C49 . H68 . 108.5(9) no
O5 . C49 . H68 . 113.8(9) no
H67 . C49 . H68 . 109.5(9) no
Zn1 . N1 . C1 . 119.1(3) yes
Zn1 . N1 . C5 . 119.5(3) yes
C1 . N1 . C5 . 119.6(4) yes
Zn2 . N2 . C2 . 122.0(3) yes
Zn2 . N2 . C16 . 119.8(3) yes
C2 . N2 . C16 . 117.8(4) yes
Zn1 . N3 . C3 . 125.3(2) yes
Zn1 . N3 . C27 . 118.9(3) yes
C3 . N3 . C27 . 115.7(3) yes
Zn2 . N4 . C4 . 124.0(2) yes
Zn2 . N4 . C38 . 118.9(3) yes
C4 . N4 . C38 . 117.1(3) yes
N1 . C1 . C2 . 114.5(4) yes
N1 . C1 . H1 . 108.7(5) no
C2 . C1 . H1 . 109.2(6) no
N1 . C1 . H2 . 107.9(5) no
C2 . C1 . H2 . 107.0(6) no
H1 . C1 . H2 . 109.5(7) no
N2 . C2 . C1 . 114.1(4) yes
N2 . C2 . H3 . 109.1(5) no
C1 . C2 . H3 . 109.9(6) no
N2 . C2 . H4 . 107.3(5) no
C1 . C2 . H4 . 106.8(6) no
H3 . C2 . H4 . 109.5(7) no
N3 . C3 . C4 . 112.7(3) yes
N3 . C3 . H5 . 108.7(4) no
C4 . C3 . H5 . 108.0(4) no
N3 . C3 . H6 . 108.7(4) no
C4 . C3 . H6 . 109.2(4) no
H5 . C3 . H6 . 109.5(5) no
N4 . C4 . C3 . 111.7(3) yes
N4 . C4 . H7 . 109.1(4) no
C3 . C4 . H7 . 108.3(4) no
N4 . C4 . H8 . 108.7(4) no
C3 . C4 . H8 . 109.6(4) no
H7 . C4 . H8 . 109.5(5) no
N1 . C5 . C6 . 129.5(4) yes
N1 . C5 . H9 . 114.9(6) no
C6 . C5 . H9 . 115.6(5) no
C5 . C6 . C7 . 124.3(4) yes
C5 . C6 . C11 . 115.9(5) yes
C7 . C6 . C11 . 119.7(5) yes
O1 . C7 . C6 . 121.8(4) yes
O1 . C7 . C8 . 119.5(4) yes
C6 . C7 . C8 . 118.7(4) yes
C7 . C8 . C9 . 118.0(5) yes
C7 . C8 . C12 . 120.6(4) yes
C9 . C8 . C12 . 121.3(5) yes
C8 . C9 . C10 . 122.6(6) yes
C8 . C9 . H10 . 118.5(7) no
C10 . C9 . H10 . 118.8(7) no
C9 . C10 . C11 . 119.8(5) yes
C9 . C10 . H11 . 119.9(8) no
C11 . C10 . H11 . 120.3(8) no
C6 . C11 . C10 . 121.0(6) yes
C6 . C11 . H12 . 119.3(6) no
C10 . C11 . H12 . 119.7(7) no
C8 . C12 . C13 . 110.6(5) yes
C8 . C12 . C14 . 112.1(6) yes
C13 . C12 . C14 . 109.3(5) yes
C8 . C12 . C15 . 112.1(5) yes
C13 . C12 . C15 . 105.3(6) yes
C14 . C12 . C15 . 107.2(5) yes
C12 . C13 . H13 . 108.9(6) no
C12 . C13 . H14 . 109.2(6) no
H13 . C13 . H14 . 109.5(8) no
C12 . C13 . H15 . 110.3(6) no
H13 . C13 . H15 . 109.5(8) no
H14 . C13 . H15 . 109.5(8) no
C12 . C14 . H16 . 111.3(7) no
C12 . C14 . H17 . 107.3(7) no
H16 . C14 . H17 . 109.5(8) no
C12 . C14 . H18 . 109.7(7) no
H16 . C14 . H18 . 109.5(8) no
H17 . C14 . H18 . 109.5(8) no
C12 . C15 . H19 . 110.7(8) no
C12 . C15 . H20 . 109.8(8) no
H19 . C15 . H20 . 109.5(1) no
C12 . C15 . H21 . 108.0(8) no
H19 . C15 . H21 . 109.5(1) no
H20 . C15 . H21 . 109.5(1) no
N2 . C16 . C17 . 128.1(4) yes
N2 . C16 . H22 . 115.6(5) no
C17 . C16 . H22 . 116.3(5) no
C16 . C17 . C18 . 123.8(4) yes
C16 . C17 . C22 . 116.4(4) yes
C18 . C17 . C22 . 119.6(4) yes
O2 . C18 . C17 . 122.4(3) yes
O2 . C18 . C19 . 118.1(4) yes
C17 . C18 . C19 . 119.5(4) yes
C18 . C19 . C20 . 117.3(4) yes
C18 . C19 . C23 . 120.2(4) yes
C20 . C19 . C23 . 122.5(4) yes
C19 . C20 . C21 . 123.2(4) yes
C19 . C20 . H23 . 118.2(6) no
C21 . C20 . H23 . 118.6(6) no
C20 . C21 . C22 . 119.9(4) yes
C20 . C21 . H24 . 119.9(6) no
C22 . C21 . H24 . 120.3(6) no
C17 . C22 . C21 . 120.4(5) yes
C17 . C22 . H25 . 119.5(6) no
C21 . C22 . H25 . 120.2(6) no
C19 . C23 . C24 . 110.5(3) yes
C19 . C23 . C25 . 111.5(4) yes
C24 . C23 . C25 . 106.6(4) yes
C19 . C23 . C26 . 110.4(4) yes
C24 . C23 . C26 . 110.2(4) yes
C25 . C23 . C26 . 107.5(4) yes
C23 . C24 . H26 . 109.5(5) no
C23 . C24 . H27 . 109.6(5) no
H26 . C24 . H27 . 109.5(6) no
C23 . C24 . H28 . 109.3(5) no
H26 . C24 . H28 . 109.5(6) no
H27 . C24 . H28 . 109.5(6) no
C23 . C25 . H29 . 109.7(6) no
C23 . C25 . H30 . 108.9(6) no
H29 . C25 . H30 . 109.5(8) no
C23 . C25 . H31 . 109.7(6) no
H29 . C25 . H31 . 109.5(8) no
H30 . C25 . H31 . 109.5(8) no
C23 . C26 . H32 . 109.6(6) no
C23 . C26 . H33 . 109.1(6) no
H32 . C26 . H33 . 109.5(7) no
C23 . C26 . H34 . 109.8(6) no
H32 . C26 . H34 . 109.5(7) no
H33 . C26 . H34 . 109.5(7) no
N3 . C27 . C28 . 128.8(3) yes
N3 . C27 . H35 . 115.6(4) no
C28 . C27 . H35 . 115.6(4) no
C27 . C28 . C29 . 124.7(3) yes
C27 . C28 . C33 . 115.7(3) yes
C29 . C28 . C33 . 119.6(4) yes
O3 . C29 . C28 . 121.7(3) yes
O3 . C29 . C30 . 119.1(3) yes
C28 . C29 . C30 . 119.1(3) yes
C29 . C30 . C31 . 117.9(4) yes
C29 . C30 . C34 . 119.5(3) yes
C31 . C30 . C34 . 122.6(4) yes
C30 . C31 . C32 . 123.0(4) yes
C30 . C31 . H36 . 118.1(5) no
C32 . C31 . H36 . 118.9(5) no
C31 . C32 . C33 . 119.6(4) yes
C31 . C32 . H37 . 120.2(5) no
C33 . C32 . H37 . 120.2(5) no
C28 . C33 . C32 . 120.8(4) yes
C28 . C33 . H38 . 119.3(5) no
C32 . C33 . H38 . 119.9(5) no
C30 . C34 . C35 . 110.0(4) yes
C30 . C34 . C36 . 111.6(4) yes
C35 . C34 . C36 . 107.9(4) yes
C30 . C34 . C37 . 110.5(4) yes
C35 . C34 . C37 . 109.9(4) yes
C36 . C34 . C37 . 106.8(4) yes
C34 . C35 . H39 . 110.5(6) no
C34 . C35 . H40 . 109.9(6) no
H39 . C35 . H40 . 109.5(7) no
C34 . C35 . H41 . 108.0(6) no
H39 . C35 . H41 . 109.5(7) no
H40 . C35 . H41 . 109.5(7) no
C34 . C36 . H42 . 107.7(6) no
C34 . C36 . H43 . 110.5(6) no
H42 . C36 . H43 . 109.5(7) no
C34 . C36 . H44 . 110.2(6) no
H42 . C36 . H44 . 109.5(7) no
H43 . C36 . H44 . 109.5(7) no
C34 . C37 . H45 . 108.8(5) no
C34 . C37 . H46 . 110.3(5) no
H45 . C37 . H46 . 109.5(6) no
C34 . C37 . H47 . 109.3(5) no
H45 . C37 . H47 . 109.5(6) no
H46 . C37 . H47 . 109.5(6) no
N4 . C38 . C39 . 127.3(4) yes
N4 . C38 . H48 . 116.3(4) no
C39 . C38 . H48 . 116.4(4) no
C38 . C39 . C40 . 124.4(3) yes
C38 . C39 . C44 . 115.1(4) yes
C40 . C39 . C44 . 120.5(4) yes
O4 . C40 . C39 . 122.5(3) yes
O4 . C40 . C41 . 118.9(4) yes
C39 . C40 . C41 . 118.6(4) yes
C40 . C41 . C42 . 117.7(4) yes
C40 . C41 . C45 . 119.8(4) yes
C42 . C41 . C45 . 122.5(4) yes
C41 . C42 . C43 . 123.6(4) yes
C41 . C42 . H49 . 118.1(5) no
C43 . C42 . H49 . 118.4(5) no
C42 . C43 . C44 . 119.6(4) yes
C42 . C43 . H50 . 120.1(5) no
C44 . C43 . H50 . 120.4(5) no
C39 . C44 . C43 . 120.1(4) yes
C39 . C44 . H51 . 119.8(5) no
C43 . C44 . H51 . 120.1(5) no
C41 . C45 . C46 . 111.3(3) yes
C41 . C45 . C47 . 111.6(4) yes
C46 . C45 . C47 . 106.8(4) yes
C41 . C45 . C48 . 109.8(4) yes
C46 . C45 . C48 . 109.7(4) yes
C47 . C45 . C48 . 107.5(4) yes
C45 . C46 . H52 . 109.5(5) no
C45 . C46 . H53 . 109.5(5) no
H52 . C46 . H53 . 109.5(6) no
C45 . C46 . H54 . 109.4(5) no
H52 . C46 . H54 . 109.5(6) no
H53 . C46 . H54 . 109.5(6) no
C45 . C47 . H55 . 109.7(5) no
C45 . C47 . H56 . 109.2(5) no
H55 . C47 . H56 . 109.5(7) no
C45 . C47 . H57 . 109.5(5) no
H55 . C47 . H57 . 109.5(7) no
H56 . C47 . H57 . 109.5(7) no
C45 . C48 . H58 . 109.2(5) no
C45 . C48 . H59 . 109.6(5) no
H58 . C48 . H59 . 109.5(7) no
C45 . C48 . H60 . 109.6(5) no
H58 . C48 . H60 . 109.5(7) no
H59 . C48 . H60 . 109.5(7) no
C49 . C50 . C51 . 107.8(9) yes
C49 . C50 . H61 . 111.0(1) no
C51 . C50 . H61 . 110.8(1) no
C49 . C50 . H62 . 108.1(1) no
C51 . C50 . H62 . 109.7(1) no
H61 . C50 . H62 . 109.5(2) no
C50 . C51 . C52 . 100.1(11) yes
C50 . C51 . H63 . 110.9(2) no
C52 . C51 . H63 . 112.7(2) no
C50 . C51 . H64 . 113.0(2) no
C52 . C51 . H64 . 110.4(2) no
H63 . C51 . H64 . 109.5(2) no
C51 . C52 . O5 . 99.3(10) yes
C51 . C52 . H65 . 110.4(1) no
O5 . C52 . H65 . 115.1(2) no
C51 . C52 . H66 . 112.5(1) no
O5 . C52 . H66 . 109.7(1) no
H65 . C52 . H66 . 109.5(2) no
C49 . O5 . C52 . 116.2(11) yes
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 . O1 . 1.896(3) yes
Zn1 . O3 . 1.920(3) yes
Zn1 . N1 . 1.985(4) yes
Zn1 . N3 . 1.995(3) yes
Zn2 . O2 . 1.900(3) yes
Zn2 . O4 . 1.902(3) yes
Zn2 . N2 . 1.998(3) yes
Zn2 . N4 . 2.010(3) yes
O1 . C7 . 1.309(4) yes
O2 . C18 . 1.309(4) yes
O3 . C29 . 1.302(4) yes
O4 . C40 . 1.303(4) yes
C49 . C50 . 1.305(9) yes
C49 . O5 . 1.308(12) yes
C49 . H67 . 0.95(2) no
C49 . H68 . 0.95(1) no
N1 . C1 . 1.523(6) yes
N1 . C5 . 1.273(6) yes
N2 . C2 . 1.489(5) yes
N2 . C16 . 1.291(5) yes
N3 . C3 . 1.476(5) yes
N3 . C27 . 1.290(4) yes
N4 . C4 . 1.472(5) yes
N4 . C38 . 1.300(4) yes
C1 . C2 . 1.427(6) yes
C1 . H1 . 0.950(7) no
C1 . H2 . 0.95(1) no
C2 . H3 . 0.950(7) no
C2 . H4 . 0.95(1) no
C3 . C4 . 1.510(5) yes
C3 . H5 . 0.95(1) no
C3 . H6 . 0.950(6) no
C4 . H7 . 0.95(1) no
C4 . H8 . 0.95(1) no
C5 . C6 . 1.442(7) yes
C5 . H9 . 0.950(7) no
C6 . C7 . 1.431(6) yes
C6 . C11 . 1.404(6) yes
C7 . C8 . 1.419(6) yes
C8 . C9 . 1.394(7) yes
C8 . C12 . 1.482(8) yes
C9 . C10 . 1.389(9) yes
C9 . H10 . 0.95(1) no
C10 . C11 . 1.349(8) yes
C10 . H11 . 0.95(2) no
C11 . H12 . 0.950(9) no
C12 . C13 . 1.513(8) yes
C12 . C14 . 1.532(8) yes
C12 . C15 . 1.554(7) yes
C13 . H13 . 0.950(9) no
C13 . H14 . 0.95(2) no
C13 . H15 . 0.950(8) no
C14 . H16 . 0.950(8) no
C14 . H17 . 0.95(1) no
C14 . H18 . 0.950(9) no
C15 . H19 . 0.95(1) no
C15 . H20 . 0.95(2) no
C15 . H21 . 0.95(1) no
C16 . C17 . 1.445(6) yes
C16 . H22 . 0.950(8) no
C17 . C18 . 1.425(6) yes
C17 . C22 . 1.409(6) yes
C18 . C19 . 1.433(5) yes
C19 . C20 . 1.380(6) yes
C19 . C23 . 1.530(6) yes
C20 . C21 . 1.394(7) yes
C20 . H23 . 0.950(7) no
C21 . C22 . 1.362(7) yes
C21 . H24 . 0.95(1) no
C22 . H25 . 0.95(1) no
C23 . C24 . 1.534(6) yes
C23 . C25 . 1.546(6) yes
C23 . C26 . 1.519(7) yes
C24 . H26 . 0.950(8) no
C24 . H27 . 0.950(8) no
C24 . H28 . 0.95(1) no
C25 . H29 . 0.950(9) no
C25 . H30 . 0.95(1) no
C25 . H31 . 0.95(2) no
C26 . H32 . 0.95(1) no
C26 . H33 . 0.95(1) no
C26 . H34 . 0.950(8) no
C27 . C28 . 1.440(5) yes
C27 . H35 . 0.950(5) no
C28 . C29 . 1.418(5) yes
C28 . C33 . 1.414(5) yes
C29 . C30 . 1.433(5) yes
C30 . C31 . 1.381(5) yes
C30 . C34 . 1.539(6) yes
C31 . C32 . 1.392(6) yes
C31 . H36 . 0.950(9) no
C32 . C33 . 1.357(6) yes
C32 . H37 . 0.95(2) no
C33 . H38 . 0.95(1) no
C34 . C35 . 1.544(6) yes
C34 . C36 . 1.534(6) yes
C34 . C37 . 1.533(7) yes
C35 . H39 . 0.950(8) no
C35 . H40 . 0.95(1) no
C35 . H41 . 0.950(8) no
C36 . H42 . 0.950(8) no
C36 . H43 . 0.95(1) no
C36 . H44 . 0.950(9) no
C37 . H45 . 0.950(9) no
C37 . H46 . 0.95(1) no
C37 . H47 . 0.950(8) no
C38 . C39 . 1.450(5) yes
C38 . H48 . 0.950(6) no
C39 . C40 . 1.422(5) yes
C39 . C44 . 1.407(5) yes
C40 . C41 . 1.439(5) yes
C41 . C42 . 1.373(6) yes
C41 . C45 . 1.529(6) yes
C42 . C43 . 1.390(6) yes
C42 . H49 . 0.950(8) no
C43 . C44 . 1.367(6) yes
C43 . H50 . 0.95(1) no
C44 . H51 . 0.95(1) no
C45 . C46 . 1.544(6) yes
C45 . C47 . 1.545(6) yes
C45 . C48 . 1.525(6) yes
C46 . H52 . 0.95(1) no
C46 . H53 . 0.95(2) no
C46 . H54 . 0.95(1) no
C47 . H55 . 0.95(1) no
C47 . H56 . 0.95(2) no
C47 . H57 . 0.95(1) no
C48 . H58 . 0.95(1) no
C48 . H59 . 0.95(1) no
C48 . H60 . 0.95(1) no
C50 . C51 . 1.379(14) yes
C50 . H61 . 0.95(2) no
C50 . H62 . 0.95(2) no
C51 . C52 . 1.505(14) yes
C51 . H63 . 0.95(3) no
C51 . H64 . 0.95(2) no
C52 . O5 . 1.309(13) yes
C52 . H65 . 0.95(3) no
C52 . H66 . 0.95(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Zn1 . O1 . 1.896(3) yes
Zn1 . O3 . 1.920(3) yes
Zn1 . N1 . 1.985(4) yes
Zn1 . N3 . 1.995(3) yes
Zn1 . N4 . 3.241(3) yes
Zn1 . C1 . 3.033(5) yes
Zn1 . C3 . 3.093(4) yes
Zn1 . C4 . 3.222(4) yes
Zn1 . C5 . 2.837(5) yes
Zn1 . C6 . 3.233(4) yes
Zn1 . C7 . 2.881(4) yes
Zn1 . C27 . 2.852(4) yes
Zn1 . C28 . 3.218(4) yes
Zn1 . C29 . 2.877(4) yes
Zn1 . H2 . 2.940(5) no
Zn1 . H7 . 2.920(4) no
Zn1 . H39 . 3.598(5) no
Zn2 . O2 . 1.900(3) yes
Zn2 . O4 . 1.902(3) yes
Zn2 . N2 . 1.998(3) yes
Zn2 . N3 . 3.535(3) yes
Zn2 . N4 . 2.010(3) yes
Zn2 . C2 . 3.060(5) yes
Zn2 . C3 . 3.226(4) yes
Zn2 . C4 . 3.084(4) yes
Zn2 . C16 . 2.868(5) yes
Zn2 . C17 . 3.231(4) yes
Zn2 . C18 . 2.874(4) yes
Zn2 . C38 . 2.873(4) yes
Zn2 . C39 . 3.209(4) yes
Zn2 . C40 . 2.840(4) yes
Zn2 . H4 . 2.966(4) no
Zn2 . H5 . 2.766(4) no
Zn2 . H8 . 3.519(4) no
Zn2 . H54 . 3.464(5) no
O1 . O3 . 3.237(4) yes
O1 . N1 . 2.893(4) yes
O1 . N3 . 3.386(4) yes
O1 . N4 . 3.521(4) yes
O1 . C4 . 3.413(5) yes
O1 . C5 . 2.937(5) yes
O1 . C6 . 2.394(5) yes
O1 . C7 . 1.309(4) yes
O1 . C8 . 2.357(5) yes
O1 . C12 . 2.822(6) yes
O1 . C13 . 2.910(6) yes
O1 . C14 . 3.015(6) yes
O1 . C38 . 3.352(5) yes
O1 . H7 . 2.691(5) no
O1 . H13 . 2.260(6) no
O1 . H14 . 3.368(6) no
O1 . H17 . 3.510(6) no
O1 . H18 . 2.406(6) no
O1 . H48 . 3.035(5) no
O2 . O4 . 3.305(4) yes
O2 . N2 . 2.878(4) yes
O2 . N4 . 3.343(4) yes
O2 . C3 . 3.428(5) yes
O2 . C16 . 2.935(5) yes
O2 . C17 . 2.396(5) yes
O2 . C18 . 1.309(4) yes
O2 . C19 . 2.352(5) yes
O2 . C20 . 3.585(5) yes
O2 . C23 . 2.824(5) yes
O2 . C24 . 2.988(5) yes
O2 . C26 . 2.917(6) yes
O2 . H5 . 2.559(5) no
O2 . H26 . 3.487(5) no
O2 . H27 . 2.371(5) no
O2 . H33 . 2.273(6) no
O2 . H34 . 3.378(6) no
O3 . N1 . 3.050(5) yes
O3 . N3 . 2.887(4) yes
O3 . C1 . 3.515(6) yes
O3 . C27 . 2.922(5) yes
O3 . C28 . 2.377(4) yes
O3 . C29 . 1.302(4) yes
O3 . C30 . 2.359(5) yes
O3 . C31 . 3.594(5) yes
O3 . C34 . 2.832(5) yes
O3 . C35 . 2.971(6) yes
O3 . C37 . 2.939(5) yes
O3 . H2 . 2.974(6) no
O3 . H35 2_553 3.488(5) no
O3 . H39 . 2.356(6) no
O3 . H41 . 3.454(6) no
O3 . H45 . 3.421(5) no
O3 . H47 . 2.294(5) no
O4 . N2 . 3.205(5) yes
O4 . N4 . 2.881(4) yes
O4 . C2 . 3.597(6) yes
O4 . C38 . 2.943(5) yes
O4 . C39 . 2.390(5) yes
O4 . C40 . 1.303(4) yes
O4 . C41 . 2.363(5) yes
O4 . C42 . 3.590(5) yes
O4 . C45 . 2.836(5) yes
O4 . C46 . 2.933(5) yes
O4 . C48 . 2.992(6) yes
O4 . H4 . 2.994(6) no
O4 . H53 . 3.412(5) no
O4 . H54 . 2.291(5) no
O4 . H58 . 2.356(5) no
O4 . H59 . 3.511(6) no
C49 . C1 4_545 3.331(8) yes
C49 . C2 4_545 3.383(8) yes
C49 . C16 4_545 3.435(8) yes
C49 . C50 . 1.305(9) yes
C49 . C51 . 2.168(15) yes
C49 . C52 . 2.221(11) yes
C49 . O5 . 1.308(12) yes
C49 . H1 4_545 3.359(9) no
C49 . H2 4_545 2.773(8) no
C49 . H3 4_545 2.791(8) no
C49 . H22 4_545 2.526(8) no
C49 . H61 . 1.869(11) no
C49 . H62 . 1.837(13) no
C49 . H63 . 2.558(16) no
C49 . H64 . 2.978(16) no
C49 . H65 . 2.816(12) no
C49 . H66 . 2.90(1) no
C49 . H67 . 0.95(2) no
C49 . H68 . 0.95(1) no
N1 . N2 . 3.047(5) yes
N1 . N3 . 3.538(5) yes
N1 . C1 . 1.523(6) yes
N1 . C2 . 2.482(6) yes
N1 . C5 . 1.273(6) yes
N1 . C6 . 2.457(6) yes
N1 . C7 . 3.066(6) yes
N1 . H1 . 2.038(6) no
N1 . H2 . 2.028(7) no
N1 . H3 . 3.294(6) no
N1 . H4 . 2.587(6) no
N1 . H9 . 1.882(5) no
N1 . H39 . 3.380(6) no
N2 . N3 . 3.499(5) yes
N2 . N4 . 3.468(5) yes
N2 . C1 . 2.448(6) yes
N2 . C2 . 1.489(5) yes
N2 . C16 . 1.291(5) yes
N2 . C17 . 2.461(5) yes
N2 . C18 . 3.053(5) yes
N2 . H1 . 3.254(6) no
N2 . H2 . 2.567(6) no
N2 . H3 . 2.012(5) no
N2 . H4 . 1.991(6) no
N2 . H5 . 3.568(5) no
N2 . H12 4_544 3.182(6) no
N2 . H22 . 1.905(5) no
N2 . H54 . 3.540(6) no
N2 . H67 4_544 3.031(7) no
N3 . N4 . 3.039(4) yes
N3 . C3 . 1.476(5) yes
N3 . C4 . 2.486(5) yes
N3 . C27 . 1.290(4) yes
N3 . C28 . 2.462(5) yes
N3 . C29 . 3.066(5) yes
N3 . H5 . 1.995(5) no
N3 . H6 . 1.995(5) no
N3 . H7 . 2.608(5) no
N3 . H8 . 3.289(5) no
N3 . H35 . 1.904(4) no
N4 . C3 . 2.468(5) yes
N4 . C4 . 1.472(5) yes
N4 . C38 . 1.300(4) yes
N4 . C39 . 2.465(5) yes
N4 . C40 . 3.053(5) yes
N4 . H5 . 2.583(5) no
N4 . H6 . 3.271(5) no
N4 . H7 . 1.996(5) no
N4 . H8 . 1.992(5) no
N4 . H48 . 1.921(5) no
C1 . C2 . 1.427(6) yes
C1 . C5 . 2.419(8) yes
C1 . C16 . 3.166(7) yes
C1 . H1 . 0.950(7) no
C1 . H2 . 0.95(1) no
C1 . H3 . 1.965(7) no
C1 . H4 . 1.929(7) no
C1 . H9 . 2.472(8) no
C1 . H22 . 3.055(7) no
C1 . H39 . 3.318(8) no
C1 . H67 4_544 2.946(9) no
C1 . H68 4_544 2.847(8) no
C2 . C5 . 3.295(8) yes
C2 . C16 . 2.382(7) yes
C2 . H1 . 1.958(6) no
C2 . H2 . 1.931(7) no
C2 . H3 . 0.950(7) no
C2 . H4 . 0.95(1) no
C2 . H9 . 3.238(8) no
C2 . H11 4_544 3.243(8) no
C2 . H12 4_544 3.542(7) no
C2 . H22 . 2.443(7) no
C2 . H54 . 3.308(7) no
C2 . H67 4_544 2.697(8) no
C2 . H68 4_544 3.217(8) no
C3 . C4 . 1.510(5) yes
C3 . C27 . 2.344(5) yes
C3 . C31 2_553 3.470(6) yes
C3 . H5 . 0.95(1) no
C3 . H6 . 0.950(6) no
C3 . H7 . 2.021(6) no
C3 . H8 . 2.036(5) no
C3 . H27 . 3.529(6) no
C3 . H35 . 2.389(5) no
C3 . H45 2_553 3.269(6) no
C4 . C38 . 2.366(5) yes
C4 . H5 . 2.018(6) no
C4 . H6 . 2.032(5) no
C4 . H7 . 0.95(1) no
C4 . H8 . 0.95(1) no
C4 . H18 . 3.462(7) no
C4 . H48 . 2.436(5) no
C5 . C6 . 1.442(7) yes
C5 . C7 . 2.540(7) yes
C5 . C11 . 2.413(8) yes
C5 . H1 . 2.500(8) no
C5 . H2 . 3.099(8) no
C5 . H4 . 3.077(7) no
C5 . H9 . 0.950(7) no
C5 . H12 . 2.543(7) no
C6 . C7 . 1.431(6) yes
C6 . C8 . 2.453(8) yes
C6 . C9 . 2.762(8) yes
C6 . C10 . 2.396(8) yes
C6 . C11 . 1.404(6) yes
C6 . C44 . 3.383(6) yes
C6 . H9 . 2.041(7) no
C6 . H11 . 3.256(7) no
C6 . H12 . 2.044(6) no
C6 . H48 . 3.583(5) no
C6 . H51 . 3.189(6) no
C6 . H62 . 3.418(12) no
C7 . C8 . 1.419(6) yes
C7 . C9 . 2.411(6) yes
C7 . C10 . 2.810(6) yes
C7 . C11 . 2.452(6) yes
C7 . C12 . 2.521(8) yes
C7 . C13 . 3.027(7) yes
C7 . C14 . 3.119(7) yes
C7 . C38 . 3.548(6) yes
C7 . H9 . 3.349(7) no
C7 . H10 . 3.267(6) no
C7 . H12 . 3.307(7) no
C7 . H13 . 2.727(7) no
C7 . H14 . 3.259(7) no
C7 . H17 . 3.380(7) no
C7 . H18 . 2.837(7) no
C7 . H48 . 3.181(5) no
C7 . H51 . 3.377(6) no
C7 . H62 . 3.226(11) no
C8 . C9 . 1.394(7) yes
C8 . C10 . 2.441(8) yes
C8 . C11 . 2.810(8) yes
C8 . C12 . 1.482(8) yes
C8 . C13 . 2.462(8) yes
C8 . C14 . 2.501(7) yes
C8 . C15 . 2.519(9) yes
C8 . H10 . 2.027(6) no
C8 . H11 . 3.289(8) no
C8 . H13 . 2.641(8) no
C8 . H14 . 2.639(8) no
C8 . H15 . 3.283(8) no
C8 . H16 . 3.322(7) no
C8 . H17 . 2.669(7) no
C8 . H18 . 2.685(7) no
C8 . H19 . 3.332(9) no
C8 . H20 . 2.707(9) no
C8 . H21 . 2.696(8) no
C8 . H51 . 3.590(7) no
C8 . H61 . 3.306(12) no
C8 . H62 . 3.28(1) no
C9 . C10 . 1.389(9) yes
C9 . C11 . 2.37(1) yes
C9 . C12 . 2.51(1) yes
C9 . C13 . 3.59(1) yes
C9 . C14 . 3.529(9) yes
C9 . C15 . 2.809(11) yes
C9 . H10 . 0.95(1) no
C9 . H11 . 2.036(8) no
C9 . H12 . 3.23(1) no
C9 . H14 . 3.53(1) no
C9 . H17 . 3.394(8) no
C9 . H20 . 2.753(12) no
C9 . H21 . 2.66(1) no
C9 . H29 1_556 3.205(7) no
C9 . H51 . 3.522(8) no
C9 . H61 . 3.187(11) no
C9 . H62 . 3.581(12) no
C10 . C11 . 1.349(8) yes
C10 . H3 4_545 2.896(8) no
C10 . H10 . 2.03(1) no
C10 . H11 . 0.95(2) no
C10 . H12 . 2.00(1) no
C10 . H29 1_556 3.53(1) no
C10 . H51 . 3.335(7) no
C10 . H52 4_545 3.463(7) no
C10 . H54 4_545 3.376(8) no
C10 . H61 . 3.597(12) no
C11 . C16 4_545 3.525(7) yes
C11 . C44 . 3.418(6) yes
C11 . H3 4_545 3.182(7) no
C11 . H9 . 2.500(9) no
C11 . H10 . 3.22(1) no
C11 . H11 . 2.004(7) no
C11 . H12 . 0.950(9) no
C11 . H22 4_545 3.391(7) no
C11 . H51 . 3.195(6) no
C12 . C13 . 1.513(8) yes
C12 . C14 . 1.532(8) yes
C12 . C15 . 1.554(7) yes
C12 . H10 . 2.653(9) no
C12 . H13 . 2.030(8) no
C12 . H14 . 2.034(8) no
C12 . H15 . 2.047(8) no
C12 . H16 . 2.076(7) no
C12 . H17 . 2.029(9) no
C12 . H18 . 2.058(7) no
C12 . H19 . 2.088(8) no
C12 . H20 . 2.078(7) no
C12 . H21 . 2.056(8) no
C13 . C14 . 2.483(9) yes
C13 . C15 . 2.44(1) yes
C13 . H13 . 0.950(9) no
C13 . H14 . 0.95(2) no
C13 . H15 . 0.950(8) no
C13 . H16 . 2.661(8) no
C13 . H17 . 3.29(1) no
C13 . H18 . 2.698(9) no
C13 . H19 . 2.614(9) no
C13 . H20 . 2.621(9) no
C13 . H21 . 3.260(11) no
C13 . H38 2_553 3.544(7) no
C13 . H62 . 3.53(1) no
C13 . H64 . 3.507(17) no
C14 . C15 . 2.484(8) yes
C14 . C48 2_453 3.424(7) yes
C14 . H7 . 3.478(7) no
C14 . H13 . 2.676(9) no
C14 . H14 . 3.305(9) no
C14 . H15 . 2.64(1) no
C14 . H16 . 0.950(8) no
C14 . H17 . 0.95(1) no
C14 . H18 . 0.950(9) no
C14 . H19 . 2.645(9) no
C14 . H20 . 3.313(9) no
C14 . H21 . 2.653(8) no
C14 . H37 2_553 3.323(8) no
C14 . H48 . 3.514(8) no
C14 . H58 2_453 2.912(7) no
C14 . H59 2_453 3.198(7) no
C15 . C47 3_453 3.413(8) yes
C15 . H10 . 2.395(11) no
C15 . H13 . 3.275(9) no
C15 . H14 . 2.605(11) no
C15 . H15 . 2.59(1) no
C15 . H16 . 2.649(8) no
C15 . H17 . 2.64(1) no
C15 . H18 . 3.317(8) no
C15 . H19 . 0.95(1) no
C15 . H20 . 0.95(2) no
C15 . H21 . 0.95(1) no
C15 . H42 3_553 3.435(9) no
C15 . H55 3_453 3.244(8) no
C15 . H56 3_453 3.032(8) no
C15 . H57 3_453 3.408(8) no
C15 . H65 2_554 3.352(18) no
C16 . C17 . 1.445(6) yes
C16 . C18 . 2.532(6) yes
C16 . C22 . 2.426(7) yes
C16 . C27 . 3.553(6) yes
C16 . H2 . 2.906(7) no
C16 . H3 . 2.494(6) no
C16 . H4 . 3.103(7) no
C16 . H12 4_544 2.975(7) no
C16 . H22 . 0.950(8) no
C16 . H25 . 2.563(7) no
C16 . H67 4_544 2.526(8) no
C17 . C18 . 1.425(6) yes
C17 . C19 . 2.469(6) yes
C17 . C20 . 2.769(7) yes
C17 . C21 . 2.404(6) yes
C17 . C22 . 1.409(6) yes
C17 . C27 . 3.475(6) yes
C17 . H5 . 3.231(6) no
C17 . H9 4_544 3.255(6) no
C17 . H12 4_544 3.417(8) no
C17 . H22 . 2.051(6) no
C17 . H24 . 3.266(6) no
C17 . H25 . 2.050(6) no
C17 . H35 . 3.301(6) no
C18 . C19 . 1.433(5) yes
C18 . C20 . 2.402(6) yes
C18 . C21 . 2.802(6) yes
C18 . C22 . 2.449(6) yes
C18 . C23 . 2.568(6) yes
C18 . C24 . 3.138(6) yes
C18 . C26 . 3.063(6) yes
C18 . H5 . 2.759(6) no
C18 . H22 . 3.338(6) no
C18 . H23 . 3.261(6) no
C18 . H25 . 3.305(6) no
C18 . H26 . 3.411(6) no
C18 . H27 . 2.847(6) no
C18 . H33 . 2.761(6) no
C18 . H34 . 3.293(6) no
C19 . C20 . 1.380(6) yes
C19 . C21 . 2.440(7) yes
C19 . C22 . 2.828(7) yes
C19 . C23 . 1.530(6) yes
C19 . C24 . 2.517(6) yes
C19 . C25 . 2.543(7) yes
C19 . C26 . 2.503(7) yes
C19 . H5 . 3.471(6) no
C19 . H23 . 2.011(6) no
C19 . H24 . 3.285(7) no
C19 . H26 . 2.700(6) no
C19 . H27 . 2.694(6) no
C19 . H28 . 3.333(6) no
C19 . H29 . 2.726(6) no
C19 . H30 . 2.720(7) no
C19 . H31 . 3.357(7) no
C19 . H32 . 3.323(7) no
C19 . H33 . 2.678(7) no
C19 . H34 . 2.681(6) no
C20 . C21 . 1.394(7) yes
C20 . C22 . 2.386(8) yes
C20 . C23 . 2.552(7) yes
C20 . C24 . 3.569(7) yes
C20 . C25 . 2.853(8) yes
C20 . H1 4_544 3.108(7) no
C20 . H23 . 0.950(7) no
C20 . H24 . 2.041(7) no
C20 . H25 . 3.247(8) no
C20 . H26 . 3.472(7) no
C20 . H29 . 2.770(8) no
C20 . H30 . 2.736(8) no
C20 . H34 . 3.539(8) no
C21 . C22 . 1.362(7) yes
C21 . H1 4_544 2.759(7) no
C21 . H23 . 2.029(7) no
C21 . H24 . 0.95(1) no
C21 . H25 . 2.014(7) no
C21 . H38 . 3.566(7) no
C21 . H68 1_554 3.54(1) no
C22 . H1 4_544 3.188(7) no
C22 . H9 4_544 3.282(7) no
C22 . H22 . 2.534(7) no
C22 . H23 . 3.233(7) no
C22 . H24 . 2.015(6) no
C22 . H25 . 0.95(1) no
C22 . H35 . 3.428(6) no
C22 . H38 . 3.239(6) no
C23 . C24 . 1.534(6) yes
C23 . C25 . 1.546(6) yes
C23 . C26 . 1.519(7) yes
C23 . H23 . 2.690(7) no
C23 . H26 . 2.057(6) no
C23 . H27 . 2.057(6) no
C23 . H28 . 2.054(6) no
C23 . H29 . 2.070(6) no
C23 . H30 . 2.061(7) no
C23 . H31 . 2.070(6) no
C23 . H32 . 2.043(7) no
C23 . H33 . 2.037(7) no
C23 . H34 . 2.046(7) no
C24 . C25 . 2.470(7) yes
C24 . C26 . 2.503(7) yes
C24 . H5 . 3.399(6) no
C24 . H26 . 0.950(8) no
C24 . H27 . 0.950(8) no
C24 . H28 . 0.95(1) no
C24 . H29 . 3.302(7) no
C24 . H30 . 2.632(7) no
C24 . H31 . 2.634(6) no
C24 . H32 . 2.665(7) no
C24 . H33 . 2.687(7) no
C24 . H34 . 3.325(7) no
C24 . H45 2_553 3.521(7) no
C24 . H50 2_453 3.090(7) no
C24 . H51 2_453 3.439(6) no
C24 . H52 3_452 3.306(6) no
C25 . C26 . 2.472(9) yes
C25 . H10 1_554 3.071(7) no
C25 . H20 1_554 3.562(9) no
C25 . H23 . 2.443(9) no
C25 . H26 . 2.639(7) no
C25 . H27 . 3.304(7) no
C25 . H28 . 2.623(7) no
C25 . H29 . 0.950(9) no
C25 . H30 . 0.95(1) no
C25 . H31 . 0.95(2) no
C25 . H32 . 2.621(9) no
C25 . H33 . 3.300(8) no
C25 . H34 . 2.659(9) no
C25 . H57 3_452 3.207(8) no
C26 . H26 . 3.320(7) no
C26 . H27 . 2.703(7) no
C26 . H28 . 2.661(7) no
C26 . H29 . 2.658(8) no
C26 . H30 . 3.294(9) no
C26 . H31 . 2.638(8) no
C26 . H32 . 0.95(1) no
C26 . H33 . 0.95(1) no
C26 . H34 . 0.950(8) no
C26 . H53 4_544 3.203(7) no
C26 . H56 4_544 3.325(7) no
C27 . C28 . 1.440(5) yes
C27 . C28 2_553 3.470(5) yes
C27 . C29 . 2.531(5) yes
C27 . C29 2_553 3.572(5) yes
C27 . C33 . 2.416(6) yes
C27 . H5 . 2.579(5) no
C27 . H6 . 2.551(5) no
C27 . H35 . 0.950(5) no
C27 . H38 . 2.546(5) no
C28 . C29 . 1.418(5) yes
C28 . C30 . 2.458(6) yes
C28 . C31 . 2.769(6) yes
C28 . C32 . 2.409(6) yes
C28 . C33 . 1.414(5) yes
C28 . H35 . 2.039(5) no
C28 . H35 2_553 3.556(5) no
C28 . H37 . 3.270(6) no
C28 . H38 . 2.053(5) no
C29 . C30 . 1.433(5) yes
C29 . C31 . 2.410(6) yes
C29 . C32 . 2.810(6) yes
C29 . C33 . 2.447(5) yes
C29 . C34 . 2.567(6) yes
C29 . C35 . 3.104(6) yes
C29 . C37 . 3.090(6) yes
C29 . H2 . 3.177(6) no
C29 . H6 2_553 3.392(5) no
C29 . H35 . 3.334(5) no
C29 . H35 2_553 3.278(5) no
C29 . H36 . 3.266(6) no
C29 . H38 . 3.301(6) no
C29 . H39 . 2.817(6) no
C29 . H41 . 3.350(6) no
C29 . H45 . 3.346(6) no
C29 . H47 . 2.776(6) no
C30 . C31 . 1.381(5) yes
C30 . C32 . 2.436(6) yes
C30 . C33 . 2.813(6) yes
C30 . C34 . 1.539(6) yes
C30 . C35 . 2.526(6) yes
C30 . C36 . 2.542(6) yes
C30 . C37 . 2.524(6) yes
C30 . H6 2_553 2.796(6) no
C30 . H36 . 2.011(5) no
C30 . H37 . 3.284(6) no
C30 . H39 . 2.711(6) no
C30 . H40 . 3.347(6) no
C30 . H41 . 2.683(6) no
C30 . H42 . 2.693(6) no
C30 . H43 . 3.363(6) no
C30 . H44 . 2.733(6) no
C30 . H45 . 2.700(6) no
C30 . H46 . 3.348(6) no
C30 . H47 . 2.686(6) no
C31 . C32 . 1.392(6) yes
C31 . C33 . 2.376(6) yes
C31 . C34 . 2.563(6) yes
C31 . C35 . 3.598(6) yes
C31 . C36 . 2.861(7) yes
C31 . H6 2_553 2.622(6) no
C31 . H36 . 0.950(9) no
C31 . H37 . 2.042(6) no
C31 . H38 . 3.236(6) no
C31 . H41 . 3.485(6) no
C31 . H42 . 2.723(7) no
C31 . H44 . 2.779(7) no
C31 . H45 . 3.532(7) no
C31 . H55 1_655 3.550(7) no
C31 . H59 1_655 3.437(7) no
C32 . C33 . 1.357(6) yes
C32 . H6 2_553 3.057(6) no
C32 . H7 2_553 3.348(6) no
C32 . H18 2_553 3.580(8) no
C32 . H36 . 2.030(6) no
C32 . H37 . 0.95(2) no
C32 . H38 . 2.007(6) no
C32 . H59 1_655 3.308(7) no
C33 . H6 2_553 3.556(6) no
C33 . H13 2_553 3.543(7) no
C33 . H25 . 3.296(6) no
C33 . H35 . 2.503(6) no
C33 . H36 . 3.225(6) no
C33 . H37 . 2.011(5) no
C33 . H38 . 0.95(1) no
C34 . C35 . 1.544(6) yes
C34 . C36 . 1.534(6) yes
C34 . C37 . 1.533(7) yes
C34 . H6 2_553 3.416(6) no
C34 . H36 . 2.697(6) no
C34 . H39 . 2.077(6) no
C34 . H40 . 2.070(6) no
C34 . H41 . 2.047(7) no
C34 . H42 . 2.035(7) no
C34 . H43 . 2.068(6) no
C34 . H44 . 2.064(6) no
C34 . H45 . 2.047(7) no
C34 . H46 . 2.064(6) no
C34 . H47 . 2.052(7) no
C35 . C36 . 2.489(7) yes
C35 . C37 . 2.518(8) yes
C35 . H2 . 3.489(8) no
C35 . H15 3_543 3.581(8) no
C35 . H24 4_545 3.440(8) no
C35 . H25 4_545 3.410(6) no
C35 . H39 . 0.950(8) no
C35 . H40 . 0.95(1) no
C35 . H41 . 0.950(8) no
C35 . H42 . 2.646(7) no
C35 . H43 . 2.654(7) no
C35 . H44 . 3.321(7) no
C35 . H45 . 3.334(8) no
C35 . H46 . 2.683(8) no
C35 . H47 . 2.714(8) no
C36 . C37 . 2.462(8) yes
C36 . H16 3_543 3.408(8) no
C36 . H19 3_543 3.310(9) no
C36 . H36 . 2.451(7) no
C36 . H39 . 3.322(7) no
C36 . H40 . 2.647(7) no
C36 . H41 . 2.651(7) no
C36 . H42 . 0.950(8) no
C36 . H43 . 0.95(1) no
C36 . H44 . 0.950(9) no
C36 . H45 . 2.622(8) no
C36 . H46 . 2.636(8) no
C36 . H47 . 3.292(7) no
C36 . H49 1_655 3.092(6) no
C36 . H55 1_655 3.484(8) no
C36 . H60 4_645 3.363(7) no
C37 . H6 2_553 3.331(6) no
C37 . H26 2_553 3.372(7) no
C37 . H35 2_553 3.480(6) no
C37 . H39 . 2.726(7) no
C37 . H40 . 2.690(8) no
C37 . H41 . 3.325(8) no
C37 . H42 . 3.281(8) no
C37 . H43 . 2.644(8) no
C37 . H44 . 2.642(7) no
C37 . H45 . 0.950(9) no
C37 . H46 . 0.95(1) no
C37 . H47 . 0.950(8) no
C37 . H66 . 3.07(1) no
C38 . C39 . 1.450(5) yes
C38 . C40 . 2.541(6) yes
C38 . C44 . 2.412(6) yes
C38 . H7 . 2.473(5) no
C38 . H8 . 2.738(5) no
C38 . H48 . 0.950(6) no
C38 . H48 2_453 3.546(7) no
C38 . H51 . 2.544(6) no
C39 . C40 . 1.422(5) yes
C39 . C41 . 2.460(6) yes
C39 . C42 . 2.758(6) yes
C39 . C43 . 2.403(6) yes
C39 . C44 . 1.407(5) yes
C39 . H8 2_453 2.961(5) no
C39 . H48 . 2.057(5) no
C39 . H50 . 3.265(6) no
C39 . H51 . 2.052(5) no
C40 . C41 . 1.439(5) yes
C40 . C42 . 2.407(6) yes
C40 . C43 . 2.813(6) yes
C40 . C44 . 2.456(6) yes
C40 . C45 . 2.569(6) yes
C40 . C46 . 3.103(6) yes
C40 . C48 . 3.101(6) yes
C40 . H4 . 3.238(6) no
C40 . H8 2_453 3.275(5) no
C40 . H48 . 3.349(6) no
C40 . H49 . 3.264(6) no
C40 . H51 . 3.312(6) no
C40 . H53 . 3.366(6) no
C40 . H54 . 2.798(6) no
C40 . H58 . 2.778(6) no
C40 . H59 . 3.385(6) no
C41 . C42 . 1.373(6) yes
C41 . C43 . 2.435(6) yes
C41 . C44 . 2.825(6) yes
C41 . C45 . 1.529(6) yes
C41 . C46 . 2.537(6) yes
C41 . C47 . 2.543(6) yes
C41 . C48 . 2.498(6) yes
C41 . H8 2_453 3.430(6) no
C41 . H49 . 2.004(5) no
C41 . H50 . 3.280(6) no
C41 . H52 . 3.350(6) no
C41 . H53 . 2.731(6) no
C41 . H54 . 2.707(6) no
C41 . H55 . 2.719(6) no
C41 . H56 . 2.733(6) no
C41 . H57 . 3.355(6) no
C41 . H58 . 2.654(7) no
C41 . H59 . 2.691(6) no
C41 . H60 . 3.320(7) no
C42 . C43 . 1.390(6) yes
C42 . C44 . 2.383(6) yes
C42 . C45 . 2.546(7) yes
C42 . C47 . 2.851(7) yes
C42 . C48 . 3.561(7) yes
C42 . H8 2_453 3.306(6) no
C42 . H36 1_455 3.580(6) no
C42 . H44 1_455 3.006(6) no
C42 . H49 . 0.950(8) no
C42 . H50 . 2.039(6) no
C42 . H51 . 3.244(7) no
C42 . H53 . 3.563(6) no
C42 . H55 . 2.729(7) no
C42 . H56 . 2.779(7) no
C42 . H59 . 3.479(7) no
C43 . C44 . 1.367(6) yes
C43 . H8 2_453 3.016(6) no
C43 . H12 . 3.594(7) no
C43 . H27 2_453 3.378(7) no
C43 . H28 2_453 3.495(7) no
C43 . H44 1_455 3.174(7) no
C43 . H49 . 2.023(6) no
C43 . H50 . 0.95(1) no
C43 . H51 . 2.018(6) no
C44 . H8 2_453 2.817(6) no
C44 . H27 2_453 3.326(6) no
C44 . H48 . 2.515(6) no
C44 . H49 . 3.230(6) no
C44 . H50 . 2.020(5) no
C44 . H51 . 0.95(1) no
C45 . C46 . 1.544(6) yes
C45 . C47 . 1.545(6) yes
C45 . C48 . 1.525(6) yes
C45 . H49 . 2.681(7) no
C45 . H52 . 2.065(6) no
C45 . H53 . 2.066(6) no
C45 . H54 . 2.064(6) no
C45 . H55 . 2.068(6) no
C45 . H56 . 2.062(7) no
C45 . H57 . 2.067(6) no
C45 . H58 . 2.044(7) no
C45 . H59 . 2.050(6) no
C45 . H60 . 2.050(6) no
C46 . C47 . 2.481(6) yes
C46 . C48 . 2.510(7) yes
C46 . H4 . 3.161(7) no
C46 . H11 4_544 2.793(7) no
C46 . H28 3_442 3.440(6) no
C46 . H34 4_545 3.269(7) no
C46 . H52 . 0.95(1) no
C46 . H53 . 0.95(2) no
C46 . H54 . 0.95(1) no
C46 . H55 . 3.313(6) no
C46 . H56 . 2.644(7) no
C46 . H57 . 2.641(6) no
C46 . H58 . 2.713(7) no
C46 . H59 . 3.332(7) no
C46 . H60 . 2.650(7) no
C47 . C48 . 2.476(7) yes
C47 . H19 3_443 3.112(8) no
C47 . H20 3_443 3.589(8) no
C47 . H21 3_443 3.017(8) no
C47 . H30 3_442 3.534(8) no
C47 . H31 3_442 3.464(8) no
C47 . H36 1_455 3.548(7) no
C47 . H49 . 2.434(7) no
C47 . H52 . 2.640(7) no
C47 . H53 . 2.650(6) no
C47 . H54 . 3.311(6) no
C47 . H55 . 0.95(1) no
C47 . H56 . 0.95(2) no
C47 . H57 . 0.95(1) no
C47 . H58 . 3.304(7) no
C47 . H59 . 2.640(7) no
C47 . H60 . 2.648(8) no
C48 . H16 2_453 2.911(7) no
C48 . H17 2_453 3.417(7) no
C48 . H18 2_453 3.409(7) no
C48 . H37 1_455 3.518(7) no
C48 . H43 4_444 3.265(7) no
C48 . H52 . 2.663(7) no
C48 . H53 . 3.328(7) no
C48 . H54 . 2.708(7) no
C48 . H55 . 2.663(7) no
C48 . H56 . 3.300(8) no
C48 . H57 . 2.634(7) no
C48 . H58 . 0.95(1) no
C48 . H59 . 0.95(1) no
C48 . H60 . 0.95(1) no
C50 . C51 . 1.379(14) yes
C50 . C52 . 2.213(14) yes
C50 . O5 . 1.989(14) yes
C50 . H3 4_545 3.470(12) no
C50 . H14 . 3.08(1) no
C50 . H22 4_545 3.44(1) no
C50 . H61 . 0.95(2) no
C50 . H62 . 0.95(2) no
C50 . H63 . 1.933(18) no
C50 . H64 . 1.956(16) no
C50 . H65 . 2.948(14) no
C50 . H66 . 2.748(15) no
C50 . H67 . 1.91(1) no
C50 . H68 . 1.842(14) no
C51 . C52 . 1.505(14) yes
C51 . O5 . 2.149(16) yes
C51 . H14 . 3.192(16) no
C51 . H61 . 1.932(18) no
C51 . H62 . 1.920(19) no
C51 . H63 . 0.95(3) no
C51 . H63 2_554 3.44(3) no
C51 . H64 . 0.95(2) no
C51 . H65 . 2.041(15) no
C51 . H66 . 2.065(18) no
C51 . H67 . 3.019(16) no
C51 . H68 . 2.471(17) no
C52 . O5 . 1.309(13) yes
C52 . H46 . 3.20(1) no
C52 . H61 . 3.057(15) no
C52 . H62 . 2.540(14) no
C52 . H63 . 2.067(19) no
C52 . H64 . 2.041(14) no
C52 . H65 . 0.95(3) no
C52 . H66 . 0.95(2) no
C52 . H67 . 3.000(12) no
C52 . H68 . 2.64(1) no
O5 . H2 4_545 3.404(16) no
O5 . H22 4_545 2.966(12) no
O5 . H25 4_545 3.438(15) no
O5 . H41 4_545 3.56(2) no
O5 . H61 . 2.843(15) no
O5 . H62 . 2.279(16) no
O5 . H63 . 2.704(19) no
O5 . H64 . 2.872(17) no
O5 . H65 . 1.916(16) no
O5 . H66 . 1.858(13) no
O5 . H67 . 1.87(1) no
O5 . H68 . 1.902(16) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 . Zn1 . O1 . C7 . -95.4(3) yes
N1 . Zn1 . O1 . C7 . 12.2(4) yes
N3 . Zn1 . O1 . C7 . 150.6(3) yes
O1 . Zn1 . O3 . C29 . -154.5(3) yes
N1 . Zn1 . O3 . C29 . 101.8(3) yes
N3 . Zn1 . O3 . C29 . -26.4(3) yes
O1 . Zn1 . N1 . C1 . -173.9(3) yes
O1 . Zn1 . N1 . C5 . -9.3(4) yes
O3 . Zn1 . N1 . C1 . -55.3(4) yes
O3 . Zn1 . N1 . C5 . 109.3(4) yes
N3 . Zn1 . N1 . C1 . 50.4(4) yes
N3 . Zn1 . N1 . C5 . -145.0(4) yes
O1 . Zn1 . N3 . C3 . -39.1(4) yes
O1 . Zn1 . N3 . C27 . 140.4(3) yes
O3 . Zn1 . N3 . C3 . -163.7(3) yes
O3 . Zn1 . N3 . C27 . 15.8(3) yes
N1 . Zn1 . N3 . C3 . 86.8(4) yes
N1 . Zn1 . N3 . C27 . -93.7(4) yes
O4 . Zn2 . O2 . C18 . -140.0(3) yes
N2 . Zn2 . O2 . C18 . -22.4(4) yes
N4 . Zn2 . O2 . C18 . 105.2(3) yes
O2 . Zn2 . O4 . C40 . -158.6(3) yes
N2 . Zn2 . O4 . C40 . 92.0(3) yes
N4 . Zn2 . O4 . C40 . -32.4(3) yes
O2 . Zn2 . N2 . C2 . -158.9(3) yes
O2 . Zn2 . N2 . C16 . 13.8(4) yes
O4 . Zn2 . N2 . C2 . -33.3(4) yes
O4 . Zn2 . N2 . C16 . 139.4(3) yes
N4 . Zn2 . N2 . C2 . 75.2(4) yes
N4 . Zn2 . N2 . C16 . -112.1(4) yes
O2 . Zn2 . N4 . C4 . -31.4(4) yes
O2 . Zn2 . N4 . C38 . 148.6(3) yes
O4 . Zn2 . N4 . C4 . -159.9(3) yes
O4 . Zn2 . N4 . C38 . 20.0(3) yes
N2 . Zn2 . N4 . C4 . 83.2(4) yes
N2 . Zn2 . N4 . C38 . -96.9(3) yes
Zn1 . O1 . C7 . C6 . -12.5(5) yes
Zn1 . O1 . C7 . C8 . 168.5(3) yes
Zn2 . O2 . C18 . C17 . 15.4(5) yes
Zn2 . O2 . C18 . C19 . -165.4(2) yes
Zn1 . O3 . C29 . C28 . 21.0(4) yes
Zn1 . O3 . C29 . C30 . -160.5(2) yes
Zn2 . O4 . C40 . C39 . 26.7(4) yes
Zn2 . O4 . C40 . C41 . -154.2(3) yes
O5 . C49 . C50 . C51 . -42.2(2) yes
C50 . C49 . O5 . C52 . 33.6(2) yes
Zn1 . N1 . C1 . C2 . -97.0(4) yes
C5 . N1 . C1 . C2 . 98.4(6) yes
Zn1 . N1 . C5 . C6 . 8.2(6) yes
C1 . N1 . C5 . C6 . 172.7(5) yes
Zn2 . N2 . C2 . C1 . -99.7(4) yes
C16 . N2 . C2 . C1 . 87.5(6) yes
Zn2 . N2 . C16 . C17 . 0.9(6) yes
C2 . N2 . C16 . C17 . 173.9(5) yes
Zn1 . N3 . C3 . C4 . 1.0(4) yes
C27 . N3 . C3 . C4 . -178.5(3) yes
Zn1 . N3 . C27 . C28 . -1.5(5) yes
C3 . N3 . C27 . C28 . 178.1(4) yes
Zn2 . N4 . C4 . C3 . -23.8(4) yes
C38 . N4 . C4 . C3 . 156.3(4) yes
Zn2 . N4 . C38 . C39 . -3.1(4) yes
C4 . N4 . C38 . C39 . 176.8(4) yes
N1 . C1 . C2 . N2 . 64.9(5) yes
N3 . C3 . C4 . N4 . -68.4(4) yes
N1 . C5 . C6 . C7 . -5.9(7) yes
N1 . C5 . C6 . C11 . 178.2(4) yes
C5 . C6 . C7 . O1 . 7.4(7) yes
C5 . C6 . C7 . C8 . -173.6(5) yes
C11 . C6 . C7 . O1 . -176.8(5) yes
C11 . C6 . C7 . C8 . 2.2(7) yes
C5 . C6 . C11 . C10 . 178.0(5) yes
C7 . C6 . C11 . C10 . 1.9(8) yes
O1 . C7 . C8 . C9 . 174.6(4) yes
O1 . C7 . C8 . C12 . -1.7(6) yes
C6 . C7 . C8 . C9 . -4.4(7) yes
C6 . C7 . C8 . C12 . 179.3(5) yes
C7 . C8 . C9 . C10 . 2.9(8) yes
C12 . C8 . C9 . C10 . 179.1(6) yes
C7 . C8 . C12 . C13 . -58.2(6) yes
C7 . C8 . C12 . C14 . 64.0(6) yes
C7 . C8 . C12 . C15 . -175.4(5) yes
C9 . C8 . C12 . C13 . 125.6(6) yes
C9 . C8 . C12 . C14 . -112.2(7) yes
C9 . C8 . C12 . C15 . 8.4(9) yes
C8 . C9 . C10 . C11 . 1.2(9) yes
C9 . C10 . C11 . C6 . -3.6(9) yes
N2 . C16 . C17 . C18 . -14.8(7) yes
N2 . C16 . C17 . C22 . 169.0(4) yes
C16 . C17 . C18 . O2 . 6.1(7) yes
C16 . C17 . C18 . C19 . -173.1(4) yes
C22 . C17 . C18 . O2 . -177.8(4) yes
C22 . C17 . C18 . C19 . 2.9(6) yes
C16 . C17 . C22 . C21 . 177.0(5) yes
C18 . C17 . C22 . C21 . 0.7(7) yes
O2 . C18 . C19 . C20 . 176.3(4) yes
O2 . C18 . C19 . C23 . -3.8(5) yes
C17 . C18 . C19 . C20 . -4.4(6) yes
C17 . C18 . C19 . C23 . 175.5(4) yes
C18 . C19 . C20 . C21 . 2.5(7) yes
C23 . C19 . C20 . C21 . -177.4(5) yes
C18 . C19 . C23 . C24 . 64.8(5) yes
C18 . C19 . C23 . C25 . -176.8(4) yes
C18 . C19 . C23 . C26 . -57.3(5) yes
C20 . C19 . C23 . C24 . -115.4(5) yes
C20 . C19 . C23 . C25 . 3.0(7) yes
C20 . C19 . C23 . C26 . 122.5(5) yes
C19 . C20 . C21 . C22 . 1.1(7) yes
C20 . C21 . C22 . C17 . -2.7(7) yes
N3 . C27 . C28 . C29 . -11.5(6) yes
N3 . C27 . C28 . C33 . 171.7(3) yes
C27 . C28 . C29 . O3 . 1.1(6) yes
C27 . C28 . C29 . C30 . -177.5(4) yes
C33 . C28 . C29 . O3 . 177.7(4) yes
C33 . C28 . C29 . C30 . -0.8(6) yes
C27 . C28 . C33 . C32 . 179.8(4) yes
C29 . C28 . C33 . C32 . 2.8(6) yes
O3 . C29 . C30 . C31 . 179.9(3) yes
O3 . C29 . C30 . C34 . 0.1(5) yes
C28 . C29 . C30 . C31 . -1.5(6) yes
C28 . C29 . C30 . C34 . 178.7(4) yes
C29 . C30 . C31 . C32 . 2.1(6) yes
C34 . C30 . C31 . C32 . -178.1(4) yes
C29 . C30 . C34 . C35 . 61.8(5) yes
C29 . C30 . C34 . C36 . -178.5(4) yes
C29 . C30 . C34 . C37 . -59.8(5) yes
C31 . C30 . C34 . C35 . -118.0(5) yes
C31 . C30 . C34 . C36 . 1.8(6) yes
C31 . C30 . C34 . C37 . 120.4(5) yes
C30 . C31 . C32 . C33 . -0.2(7) yes
C31 . C32 . C33 . C28 . -2.3(6) yes
N4 . C38 . C39 . C40 . -11.9(6) yes
N4 . C38 . C39 . C44 . 168.5(3) yes
C38 . C39 . C40 . O4 . -0.5(6) yes
C38 . C39 . C40 . C41 . -179.7(4) yes
C44 . C39 . C40 . O4 . 179.1(4) yes
C44 . C39 . C40 . C41 . -0.1(6) yes
C38 . C39 . C44 . C43 . -178.7(4) yes
C40 . C39 . C44 . C43 . 1.7(6) yes
O4 . C40 . C41 . C42 . 178.7(3) yes
O4 . C40 . C41 . C45 . -0.8(5) yes
C39 . C40 . C41 . C42 . -2.1(6) yes
C39 . C40 . C41 . C45 . 178.3(4) yes
C40 . C41 . C42 . C43 . 2.8(6) yes
C45 . C41 . C42 . C43 . -177.6(4) yes
C40 . C41 . C45 . C46 . 58.6(5) yes
C40 . C41 . C45 . C47 . 177.9(4) yes
C40 . C41 . C45 . C48 . -63.0(5) yes
C42 . C41 . C45 . C46 . -120.9(5) yes
C42 . C41 . C45 . C47 . -1.7(6) yes
C42 . C41 . C45 . C48 . 117.5(5) yes
C41 . C42 . C43 . C44 . -1.3(7) yes
C42 . C43 . C44 . C39 . -1.1(6) yes
C49 . C50 . C51 . C52 . 36.2(1) yes
C50 . C51 . C52 . O5 . -14.4(1) yes
C51 . C52 . O5 . C49 . -11.4(2) yes
