#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/73/7157399.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_7157399
loop_
_publ_author_name
'Kato, Shin-Ichiro'
'Kijima, Tomokazu'
'Shiota, Yoshihito'
'Abe, Tsukasa'
'Kuwako, Satoshi'
'Miyauchi, Hidenori'
'Yoshikawa, Naoki'
'Yamamoto, Koji'
'Yoshizawa, Kazunari'
'Yoshihara, Toshitada'
'Tobita, Seiji'
'Nakamura, Yosuke'
_publ_section_title
;
 Chemical transformations of push-pull fluorenones: push-pull
 dibenzodicyanofulvenes as well as fluorenone- and
 dibenzodicyanofulvene-tetracyanobutadiene conjugates.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4198
_journal_page_last               4209
_journal_paper_doi               10.1039/c9ob02706h
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C49 H41 N5 O'
_chemical_formula_sum            'C49 H41 N5 O'
_chemical_formula_weight         715.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.652(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            24
_cell_length_a                   54.620(9)
_cell_length_b                   13.2972(19)
_cell_length_c                   44.552(9)
_cell_measurement_reflns_used    7348
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      31.80
_cell_volume                     27244(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            94732
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.442
_diffrn_reflns_theta_min         6.197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             9072.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1510
_refine_ls_number_reflns         24626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.1246
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1999P)²+87.4017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3469
_refine_ls_wR_factor_ref         0.3619
_reflns_number_gt                17935
_reflns_number_total             24626
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           150729_kiji_tcbd_
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157399
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.24752(7) 1.1167(3) 0.55959(10) 0.0614(8) Uani 1 8 d . . .
O56 O 0.42264(8) 0.6598(3) 0.87841(11) 0.0734(10) Uani 1 8 d . . .
O111 O 0.38251(8) 0.9547(3) 0.71690(11) 0.0677(9) Uani 1 8 d . . .
N38 N 0.35148(10) 1.0233(4) 0.50453(13) 0.0684(11) Uani 1 8 d . . .
N40 N 0.43356(10) 1.1657(4) 0.56744(14) 0.0746(13) Uani 1 8 d . . .
N44 N 0.38999(15) 1.3973(5) 0.5180(2) 0.106(2) Uani 1 8 d . . .
N46 N 0.44333(12) 1.4925(4) 0.62341(18) 0.0886(16) Uani 1 8 d . . .
N53 N 0.39910(11) 1.2869(4) 0.72501(13) 0.0740(12) Uani 1 8 d . . .
N93 N 0.49484(13) 0.5329(4) 0.78416(17) 0.0907(16) Uani 1 8 d . . .
N95 N 0.58177(11) 0.6551(4) 0.83326(15) 0.0770(13) Uani 1 8 d . . .
N99 N 0.53750(11) 0.8895(4) 0.78619(14) 0.0765(13) Uani 1 8 d . . .
N101 N 0.60074(10) 0.9942(4) 0.89099(13) 0.0663(11) Uani 1 8 d . . .
N108 N 0.59520(15) 0.7887(8) 1.01544(16) 0.126(3) Uani 1 8 d . . .
N148 N 0.32130(11) 1.0045(4) 0.82177(15) 0.0762(13) Uani 1 8 d . . .
N150 N 0.25045(11) 0.8115(3) 0.79873(15) 0.0726(12) Uani 1 8 d . . .
N154 N 0.31615(13) 0.6437(4) 0.85355(14) 0.0810(14) Uani 1 8 d . . .
N156 N 0.24938(10) 0.4679(3) 0.76901(13) 0.0676(11) Uani 1 8 d . . .
N163 N 0.20826(12) 0.6090(4) 0.61356(13) 0.0833(14) Uani 1 8 d . . .
C2 C 0.25974(9) 1.1791(4) 0.55295(12) 0.0496(10) Uani 1 8 d . . .
C3 C 0.24980(9) 1.2845(4) 0.54178(11) 0.0502(10) Uani 1 8 d . . .
C4 C 0.22474(10) 1.3285(4) 0.53604(13) 0.0565(11) Uani 1 8 d . . .
C5 C 0.21996(10) 1.4306(4) 0.52643(13) 0.0593(12) Uani 1 8 d . . .
C6 C 0.23984(10) 1.4821(4) 0.52228(12) 0.0569(11) Uani 1 8 d . . .
C7 C 0.26477(10) 1.4377(4) 0.52813(12) 0.0511(10) Uani 1 8 d . . .
C8 C 0.26993(9) 1.3365(3) 0.53816(11) 0.0463(9) Uani 1 8 d . . .
C9 C 0.29454(9) 1.2687(3) 0.54739(11) 0.0444(9) Uani 1 8 d . . .
C10 C 0.32082(9) 1.2902(3) 0.55095(11) 0.0467(9) Uani 1 8 d . . .
C11 C 0.34027(9) 1.2084(3) 0.55952(12) 0.0480(9) Uani 1 8 d . . .
C12 C 0.33357(9) 1.1135(3) 0.56602(11) 0.0464(9) Uani 1 8 d . . .
C13 C 0.30858(9) 1.0928(3) 0.56612(11) 0.0467(9) Uani 1 8 d . . .
C14 C 0.28845(9) 1.1719(3) 0.55524(11) 0.0442(9) Uani 1 8 d . . .
C15 C 0.30643(9) 0.9929(3) 0.57960(12) 0.0465(9) Uani 1 8 d . . .
C16 C 0.28081(10) 0.9372(3) 0.56533(13) 0.0523(10) Uani 1 8 d . . .
C17 C 0.28101(11) 0.8462(4) 0.58051(13) 0.0568(11) Uani 1 8 d . . .
C18 C 0.30578(11) 0.8049(3) 0.60967(12) 0.0524(10) Uani 1 8 d . . .
C19 C 0.33127(11) 0.8593(3) 0.62326(12) 0.0523(10) Uani 1 8 d . . .
C20 C 0.33146(10) 0.9521(3) 0.60860(13) 0.0518(10) Uani 1 8 d . . .
C21 C 0.30428(12) 0.7071(4) 0.62682(14) 0.0597(12) Uani 1 8 d . . .
C22 C 0.28605(14) 0.6294(4) 0.59893(16) 0.0749(15) Uani 1 8 d . . .
C23 C 0.29182(17) 0.7326(4) 0.64971(18) 0.0799(17) Uani 1 8 d . . .
C24 C 0.33526(14) 0.6621(4) 0.65254(17) 0.0765(15) Uani 1 8 d . . .
C25 C 0.32761(9) 1.3954(3) 0.54572(12) 0.0471(9) Uani 1 8 d . . .
C26 C 0.33599(10) 1.4664(3) 0.57246(12) 0.0505(10) Uani 1 8 d . . .
C27 C 0.34026(10) 1.5661(4) 0.56726(13) 0.0533(10) Uani 1 8 d . . .
C28 C 0.33586(10) 1.5983(3) 0.53520(13) 0.0503(10) Uani 1 8 d . . .
C29 C 0.32731(12) 1.5257(4) 0.50869(14) 0.0617(12) Uani 1 8 d . . .
C30 C 0.32371(11) 1.4263(4) 0.51407(13) 0.0575(11) Uani 1 8 d . . .
C31 C 0.33863(13) 1.7097(4) 0.52883(15) 0.0643(13) Uani 1 8 d . . .
C32 C 0.3634(2) 1.7615(5) 0.5637(2) 0.103(2) Uani 1 8 d . . .
C33 C 0.3101(2) 1.7607(6) 0.5160(4) 0.168(6) Uani 1 8 d . . .
C34 C 0.34801(18) 1.7223(4) 0.50276(18) 0.0864(19) Uani 1 8 d . . .
C35 C 0.36960(10) 1.2256(4) 0.56595(12) 0.0517(10) Uani 1 8 d . . .
C36 C 0.38046(10) 1.1642(4) 0.55129(13) 0.0546(11) Uani 1 8 d . . .
C37 C 0.36319(10) 1.0856(4) 0.52529(14) 0.0565(11) Uani 1 8 d . . .
C39 C 0.41003(12) 1.1669(4) 0.56079(14) 0.0609(12) Uani 1 8 d . . .
C41 C 0.38872(10) 1.3039(3) 0.59194(13) 0.0529(11) Uani 1 8 d . . .
C42 C 0.40139(10) 1.3735(4) 0.58105(16) 0.0631(13) Uani 1 8 d . . .
C43 C 0.39418(12) 1.3847(4) 0.54566(18) 0.0696(14) Uani 1 8 d . . .
C45 C 0.42414(12) 1.4394(4) 0.60566(18) 0.0708(15) Uani 1 8 d . . .
C47 C 0.39257(9) 1.3012(3) 0.62660(13) 0.0535(11) Uani 1 8 d . . .
C48 C 0.38978(9) 1.2099(3) 0.64086(13) 0.0534(11) Uani 1 8 d . . .
C49 C 0.39258(10) 1.2036(4) 0.67300(13) 0.0555(11) Uani 1 8 d . . .
C50 C 0.39776(11) 1.2905(4) 0.69392(14) 0.0615(12) Uani 1 8 d . . .
C51 C 0.40093(11) 1.3831(4) 0.67991(15) 0.0635(13) Uani 1 8 d . . .
C52 C 0.39845(10) 1.3864(4) 0.64796(14) 0.0583(12) Uani 1 8 d . . .
C54 C 0.39533(16) 1.1911(5) 0.73870(17) 0.0797(16) Uani 1 8 d . . .
C55 C 0.4049(2) 1.3764(5) 0.74625(19) 0.099(2) Uani 1 8 d . . .
C57 C 0.43080(11) 0.7156(4) 0.86429(14) 0.0599(12) Uani 1 8 d . . .
C58 C 0.41917(11) 0.8192(4) 0.85059(15) 0.0642(13) Uani 1 8 d . . .
C59 C 0.39582(11) 0.8683(4) 0.84845(16) 0.0687(14) Uani 1 8 d . . .
C60 C 0.38776(11) 0.9610(4) 0.83177(17) 0.0731(16) Uani 1 8 d . . .
C61 C 0.40216(11) 1.0027(4) 0.81739(16) 0.0679(14) Uani 1 8 d . . .
C62 C 0.42621(10) 0.9556(4) 0.82010(14) 0.0605(12) Uani 1 8 d . . .
C63 C 0.43479(9) 0.8627(4) 0.83748(13) 0.0556(11) Uani 1 8 d . . .
C64 C 0.45828(9) 0.7916(4) 0.84434(13) 0.0534(11) Uani 1 8 d . . .
C65 C 0.48160(10) 0.8073(3) 0.84037(13) 0.0532(11) Uani 1 8 d . . .
C66 C 0.49937(10) 0.7224(4) 0.84593(13) 0.0550(11) Uani 1 8 d . . .
C67 C 0.49425(10) 0.6310(4) 0.85650(14) 0.0568(11) Uani 1 8 d . . .
C68 C 0.47268(10) 0.6174(4) 0.86418(14) 0.0585(11) Uani 1 8 d . . .
C69 C 0.45449(10) 0.7001(4) 0.85724(13) 0.0557(11) Uani 1 8 d . . .
C70 C 0.47127(11) 0.5187(4) 0.87823(14) 0.0590(12) Uani 1 8 d . . .
C71 C 0.44514(11) 0.4693(4) 0.86636(16) 0.0654(13) Uani 1 8 d . . .
C72 C 0.44494(12) 0.3752(4) 0.87944(15) 0.0655(13) Uani 1 8 d . . .
C73 C 0.47057(12) 0.3264(4) 0.90463(15) 0.0646(13) Uani 1 8 d . . .
C74 C 0.49626(12) 0.3768(4) 0.91634(15) 0.0683(13) Uani 1 8 d . . .
C75 C 0.49684(11) 0.4707(4) 0.90328(16) 0.0681(14) Uani 1 8 d . . .
C76 C 0.46917(13) 0.2216(4) 0.91826(16) 0.0702(14) Uani 1 8 d . . .
C77 C 0.45090(14) 0.1506(4) 0.88664(17) 0.0766(15) Uani 1 8 d . . .
C78 C 0.4547(2) 0.2302(6) 0.9396(2) 0.098(2) Uani 1 8 d . . .
C79 C 0.49908(15) 0.1744(5) 0.94176(18) 0.0847(17) Uani 1 8 d . . .
C80 C 0.48771(9) 0.9102(3) 0.83299(12) 0.0497(10) Uani 1 8 d . . .
C81 C 0.49737(10) 0.9835(4) 0.85930(13) 0.0557(11) Uani 1 8 d . . .
C82 C 0.50167(10) 1.0803(4) 0.85295(14) 0.0568(11) Uani 1 8 d . . .
C83 C 0.49617(10) 1.1105(4) 0.82021(14) 0.0588(12) Uani 1 8 d . . .
C84 C 0.48684(11) 1.0370(4) 0.79379(14) 0.0615(12) Uani 1 8 d . . .
C85 C 0.48279(10) 0.9381(4) 0.80034(13) 0.0557(11) Uani 1 8 d . . .
C86 C 0.50070(13) 1.2199(4) 0.81296(15) 0.0701(14) Uani 1 8 d . . .
C87 C 0.53156(16) 1.2266(6) 0.8202(3) 0.109(3) Uani 1 8 d . . .
C88 C 0.4984(3) 1.2929(6) 0.8368(3) 0.133(4) Uani 1 8 d . . .
C89 C 0.47907(17) 1.2515(5) 0.7747(2) 0.105(3) Uani 1 8 d . . .
C90 C 0.52573(10) 0.7324(4) 0.84431(13) 0.0545(11) Uani 1 8 d . . .
C91 C 0.53166(11) 0.6657(4) 0.82648(14) 0.0602(12) Uani 1 8 d . . .
C92 C 0.51119(12) 0.5911(4) 0.80355(16) 0.0672(13) Uani 1 8 d . . .
C94 C 0.55993(12) 0.6613(4) 0.83026(15) 0.0639(13) Uani 1 8 d . . .
C96 C 0.54755(9) 0.8100(3) 0.86795(12) 0.0492(10) Uani 1 8 d . . .
C97 C 0.55723(10) 0.8772(4) 0.85307(13) 0.0531(11) Uani 1 8 d . . .
C98 C 0.54581(10) 0.8837(4) 0.81596(14) 0.0541(11) Uani 1 8 d . . .
C100 C 0.58122(10) 0.9440(4) 0.87452(13) 0.0538(11) Uani 1 8 d . . .
C102 C 0.55768(10) 0.8077(4) 0.90492(14) 0.0573(11) Uani 1 8 d . . .
C103 C 0.56606(11) 0.8945(5) 0.92667(15) 0.0666(13) Uani 1 8 d . . .
C104 C 0.57758(13) 0.8874(6) 0.96221(17) 0.0831(18) Uani 1 8 d . . .
C105 C 0.58212(14) 0.7948(7) 0.97989(18) 0.093(2) Uani 1 8 d . . .
C106 C 0.57229(13) 0.7092(6) 0.95811(18) 0.087(2) Uani 1 8 d . . .
C107 C 0.56076(11) 0.7140(4) 0.92261(16) 0.0684(14) Uani 1 8 d . . .
C109 C 0.6056(3) 0.8727(13) 1.0375(2) 0.173(6) Uani 1 8 d . . .
C110 C 0.5980(3) 0.6879(12) 1.0317(2) 0.164(5) Uani 1 8 d . . .
C112 C 0.37857(10) 0.8810(4) 0.73007(13) 0.0535(11) Uani 1 8 d . . .
C113 C 0.39657(10) 0.7891(4) 0.74264(12) 0.0532(10) Uani 1 8 d . . .
C114 C 0.42030(10) 0.7662(4) 0.74065(14) 0.0609(12) Uani 1 8 d . . .
C115 C 0.43468(12) 0.6790(4) 0.75553(15) 0.0676(13) Uani 1 8 d . . .
C116 C 0.42538(11) 0.6146(4) 0.77176(15) 0.0642(13) Uani 1 8 d . . .
C117 C 0.40087(10) 0.6358(4) 0.77271(14) 0.0574(11) Uani 1 8 d . . .
C118 C 0.38630(9) 0.7244(3) 0.75781(12) 0.0520(10) Uani 1 8 d . . .
C119 C 0.36013(9) 0.7708(3) 0.75491(12) 0.0504(10) Uani 1 8 d . . .
C120 C 0.34280(10) 0.7364(3) 0.76676(12) 0.0486(10) Uani 1 8 d . . .
C121 C 0.32112(10) 0.8027(3) 0.76298(12) 0.0499(10) Uani 1 8 d . . .
C122 C 0.31714(9) 0.8968(3) 0.74718(13) 0.0498(10) Uani 1 8 d . . .
C123 C 0.33354(10) 0.9291(3) 0.73356(12) 0.0491(10) Uani 1 8 d . . .
C124 C 0.35540(9) 0.8661(3) 0.73849(12) 0.0488(10) Uani 1 8 d . . .
C125 C 0.32626(9) 1.0271(3) 0.71437(13) 0.0496(10) Uani 1 8 d . . .
C126 C 0.32034(11) 1.1104(3) 0.72842(13) 0.0518(10) Uani 1 8 d . . .
C127 C 0.31212(11) 1.2010(4) 0.70992(13) 0.0559(11) Uani 1 8 d . . .
C128 C 0.30985(10) 1.2130(3) 0.67776(13) 0.0521(10) Uani 1 8 d . . .
C129 C 0.31549(11) 1.1288(4) 0.66372(13) 0.0554(11) Uani 1 8 d . . .
C130 C 0.32333(10) 1.0369(3) 0.68195(13) 0.0530(10) Uani 1 8 d . . .
C131 C 0.29998(11) 1.3116(4) 0.65703(13) 0.0566(11) Uani 1 8 d . . .
C132 C 0.30648(12) 1.4007(4) 0.68132(14) 0.0607(12) Uani 1 8 d . . .
C133 C 0.26695(12) 1.3052(4) 0.63095(14) 0.0645(13) Uani 1 8 d . . .
C134 C 0.31483(13) 1.3302(4) 0.63644(14) 0.0606(12) Uani 1 8 d . . .
C135 C 0.34626(9) 0.6337(3) 0.78265(13) 0.0490(10) Uani 1 8 d . . .
C136 C 0.33685(10) 0.5497(3) 0.76013(13) 0.0529(10) Uani 1 8 d . . .
C137 C 0.33818(11) 0.4557(3) 0.77423(13) 0.0561(11) Uani 1 8 d . . .
C138 C 0.34879(10) 0.4408(3) 0.80953(14) 0.0550(11) Uani 1 8 d . . .
C139 C 0.35948(11) 0.5236(4) 0.83196(14) 0.0579(11) Uani 1 8 d . . .
C140 C 0.35764(10) 0.6202(3) 0.81805(13) 0.0516(10) Uani 1 8 d . . .
C141 C 0.34820(12) 0.3346(4) 0.82311(14) 0.0623(12) Uani 1 8 d . . .
C142 C 0.31601(14) 0.3002(5) 0.80408(18) 0.0782(16) Uani 1 8 d . . .
C143 C 0.36176(17) 0.3306(5) 0.86269(18) 0.0848(18) Uani 1 8 d . . .
C144 C 0.36462(13) 0.2609(4) 0.81368(17) 0.0732(15) Uani 1 8 d . . .
C145 C 0.30052(10) 0.7744(3) 0.77388(12) 0.0515(10) Uani 1 8 d . . .
C146 C 0.29414(11) 0.8391(4) 0.79175(14) 0.0550(11) Uani 1 8 d . . .
C147 C 0.30959(11) 0.9313(4) 0.80803(15) 0.0608(12) Uani 1 8 d . . .
C149 C 0.26985(12) 0.8219(4) 0.79599(15) 0.0599(12) Uani 1 8 d . . .
C151 C 0.28423(9) 0.6784(3) 0.76081(13) 0.0499(10) Uani 1 8 d . . .
C152 C 0.28478(10) 0.6152(3) 0.78574(13) 0.0505(10) Uani 1 8 d . . .
C153 C 0.30257(12) 0.6311(4) 0.82329(16) 0.0601(12) Uani 1 8 d . . .
C155 C 0.26521(11) 0.5317(4) 0.77556(14) 0.0550(11) Uani 1 8 d . . .
C157 C 0.26720(10) 0.6603(3) 0.72319(13) 0.0501(10) Uani 1 8 d . . .
C158 C 0.26133(10) 0.5627(3) 0.70808(13) 0.0526(10) Uani 1 8 d . . .
C159 C 0.24314(11) 0.5477(4) 0.67262(13) 0.0559(11) Uani 1 8 d . . .
C160 C 0.22777(11) 0.6253(4) 0.64891(14) 0.0610(12) Uani 1 8 d . . .
C161 C 0.23421(11) 0.7256(4) 0.66362(14) 0.0604(12) Uani 1 8 d . . .
C162 C 0.25326(10) 0.7408(4) 0.69889(14) 0.0558(11) Uani 1 8 d . . .
C164 C 0.20038(18) 0.5097(6) 0.59984(17) 0.098(2) Uani 1 8 d . . .
C165 C 0.1927(2) 0.6916(8) 0.5900(2) 0.129(3) Uani 1 8 d . . .
H4 H 0.21113 1.29086 0.53851 0.0678 Uiso 1 8 calc R . .
H5 H 0.20317 1.46375 0.52283 0.0712 Uiso 1 8 calc R . .
H6 H 0.23619 1.55064 0.51514 0.0683 Uiso 1 8 calc R . .
H7 H 0.27827 1.47512 0.5254 0.0614 Uiso 1 8 calc R . .
H10A H 0.58983 0.92178 1.02941 0.2077 Uiso 1 8 calc R . .
H10B H 0.62151 0.90298 1.03662 0.2077 Uiso 1 8 calc R . .
H10C H 0.61264 0.85246 1.06204 0.2077 Uiso 1 8 calc R . .
H11A H 0.61273 0.64831 1.03081 0.1963 Uiso 1 8 calc R . .
H11B H 0.57928 0.6529 1.01851 0.1963 Uiso 1 8 calc R . .
H11C H 0.6039 0.69626 1.05663 0.1963 Uiso 1 8 calc R . .
H12 H 0.34666 1.05996 0.57063 0.0556 Uiso 1 8 calc R . .
H13A H 0.3274 1.40356 0.69923 0.0728 Uiso 1 8 calc R . .
H13B H 0.29587 1.39348 0.69327 0.0728 Uiso 1 8 calc R . .
H13C H 0.30036 1.46273 0.66723 0.0728 Uiso 1 8 calc R . .
H13D H 0.25743 1.30417 0.64435 0.0774 Uiso 1 8 calc R . .
H13E H 0.26209 1.24365 0.61675 0.0774 Uiso 1 8 calc R . .
H13F H 0.26019 1.36381 0.6151 0.0774 Uiso 1 8 calc R . .
H13G H 0.30921 1.27715 0.6186 0.0727 Uiso 1 8 calc R . .
H13H H 0.33598 1.32962 0.65308 0.0727 Uiso 1 8 calc R . .
H13I H 0.30876 1.39568 0.62451 0.0727 Uiso 1 8 calc R . .
H14A H 0.30531 0.34623 0.81015 0.0939 Uiso 1 8 calc R . .
H14B H 0.31521 0.23198 0.81185 0.0939 Uiso 1 8 calc R . .
H14C H 0.30721 0.30055 0.77822 0.0939 Uiso 1 8 calc R . .
H14D H 0.3631 0.26046 0.8702 0.1017 Uiso 1 8 calc R . .
H14E H 0.34975 0.36868 0.86892 0.1017 Uiso 1 8 calc R . .
H14F H 0.38128 0.36003 0.8748 0.1017 Uiso 1 8 calc R . .
H14G H 0.36501 0.19435 0.82337 0.0879 Uiso 1 8 calc R . .
H14H H 0.38458 0.28481 0.82393 0.0879 Uiso 1 8 calc R . .
H14I H 0.35478 0.25645 0.7877 0.0879 Uiso 1 8 calc R . .
H16 H 0.26325 0.96181 0.54521 0.0627 Uiso 1 8 calc R . .
H16A H 0.19356 0.47268 0.61301 0.1179 Uiso 1 8 calc R . .
H16B H 0.21733 0.47536 0.60251 0.1179 Uiso 1 8 calc R . .
H16C H 0.18482 0.5124 0.57454 0.1179 Uiso 1 8 calc R . .
H16D H 0.20661 0.74186 0.59195 0.1552 Uiso 1 8 calc R . .
H16E H 0.17997 0.72216 0.59668 0.1552 Uiso 1 8 calc R . .
H16F H 0.18099 0.66698 0.56544 0.1552 Uiso 1 8 calc R . .
H17 H 0.26326 0.81008 0.57042 0.0681 Uiso 1 8 calc R . .
H19 H 0.34889 0.83319 0.64285 0.0627 Uiso 1 8 calc R . .
H20 H 0.34922 0.98817 0.61878 0.0621 Uiso 1 8 calc R . .
H22A H 0.28896 0.56366 0.61035 0.0899 Uiso 1 8 calc R . .
H22B H 0.29183 0.62568 0.58161 0.0899 Uiso 1 8 calc R . .
H22C H 0.26548 0.64819 0.58666 0.0899 Uiso 1 8 calc R . .
H23A H 0.29024 0.67094 0.66061 0.0959 Uiso 1 8 calc R . .
H23B H 0.27253 0.76287 0.63464 0.0959 Uiso 1 8 calc R . .
H23C H 0.30477 0.78013 0.66846 0.0959 Uiso 1 8 calc R . .
H24A H 0.34331 0.63917 0.63867 0.0918 Uiso 1 8 calc R . .
H24B H 0.33393 0.60503 0.66552 0.0918 Uiso 1 8 calc R . .
H24C H 0.34797 0.71372 0.66954 0.0918 Uiso 1 8 calc R . .
H26 H 0.33883 1.44643 0.5946 0.0606 Uiso 1 8 calc R . .
H27 H 0.34632 1.61302 0.58607 0.0639 Uiso 1 8 calc R . .
H29 H 0.32388 1.54549 0.48624 0.0740 Uiso 1 8 calc R . .
H30 H 0.31846 1.37868 0.49566 0.0689 Uiso 1 8 calc R . .
H32A H 0.36724 1.82838 0.55792 0.1232 Uiso 1 8 calc R . .
H32B H 0.38105 1.72058 0.57427 0.1232 Uiso 1 8 calc R . .
H32C H 0.35727 1.76791 0.58063 0.1232 Uiso 1 8 calc R . .
H33A H 0.29448 1.72371 0.49562 0.2013 Uiso 1 8 calc R . .
H33B H 0.3108 1.82971 0.50874 0.2013 Uiso 1 8 calc R . .
H33C H 0.30651 1.76207 0.53527 0.2013 Uiso 1 8 calc R . .
H34A H 0.35594 1.78999 0.5051 0.1036 Uiso 1 8 calc R . .
H34B H 0.33121 1.71272 0.47841 0.1036 Uiso 1 8 calc R . .
H34C H 0.36295 1.67228 0.50783 0.1036 Uiso 1 8 calc R . .
H48 H 0.38575 1.15016 0.62727 0.0640 Uiso 1 8 calc R . .
H49 H 0.39104 1.13993 0.68153 0.0667 Uiso 1 8 calc R . .
H51 H 0.40483 1.44325 0.69325 0.0762 Uiso 1 8 calc R . .
H52 H 0.40081 1.44932 0.63971 0.0699 Uiso 1 8 calc R . .
H54A H 0.3933 1.20448 0.75889 0.0957 Uiso 1 8 calc R . .
H54B H 0.41234 1.1482 0.74655 0.0957 Uiso 1 8 calc R . .
H54C H 0.37785 1.15694 0.71978 0.0957 Uiso 1 8 calc R . .
H55A H 0.39149 1.42985 0.73131 0.1186 Uiso 1 8 calc R . .
H55B H 0.42498 1.39829 0.75599 0.1186 Uiso 1 8 calc R . .
H55C H 0.40225 1.36165 0.76586 0.1186 Uiso 1 8 calc R . .
H59 H 0.38568 0.83905 0.85815 0.0824 Uiso 1 8 calc R . .
H60 H 0.37201 0.99638 0.83025 0.0878 Uiso 1 8 calc R . .
H61 H 0.39566 1.06528 0.80527 0.0815 Uiso 1 8 calc R . .
H62 H 0.43631 0.98561 0.81049 0.0726 Uiso 1 8 calc R . .
H67 H 0.50588 0.57495 0.85867 0.0682 Uiso 1 8 calc R . .
H71 H 0.4273 0.50049 0.84916 0.0785 Uiso 1 8 calc R . .
H72 H 0.42684 0.34294 0.87103 0.0786 Uiso 1 8 calc R . .
H74 H 0.51409 0.34621 0.93387 0.0820 Uiso 1 8 calc R . .
H75 H 0.51498 0.50253 0.91159 0.0817 Uiso 1 8 calc R . .
H77A H 0.4502 0.08392 0.89554 0.0919 Uiso 1 8 calc R . .
H77B H 0.45971 0.14514 0.8725 0.0919 Uiso 1 8 calc R . .
H77C H 0.43112 0.17727 0.87168 0.0919 Uiso 1 8 calc R . .
H78A H 0.46376 0.285 0.9569 0.1180 Uiso 1 8 calc R . .
H78B H 0.45714 0.16685 0.95213 0.1180 Uiso 1 8 calc R . .
H78C H 0.43392 0.24422 0.92326 0.1180 Uiso 1 8 calc R . .
H79A H 0.49701 0.10154 0.94296 0.1016 Uiso 1 8 calc R . .
H79B H 0.50865 0.20301 0.96579 0.1016 Uiso 1 8 calc R . .
H79C H 0.51084 0.18817 0.93166 0.1016 Uiso 1 8 calc R . .
H81 H 0.50103 0.9659 0.88204 0.0668 Uiso 1 8 calc R . .
H82 H 0.50866 1.12835 0.87162 0.0682 Uiso 1 8 calc R . .
H84 H 0.48323 1.05482 0.77109 0.0738 Uiso 1 8 calc R . .
H85 H 0.47655 0.88912 0.7821 0.0669 Uiso 1 8 calc R . .
H87A H 0.53407 1.1745 0.80655 0.1303 Uiso 1 8 calc R . .
H87B H 0.54585 1.21661 0.84572 0.1303 Uiso 1 8 calc R . .
H87C H 0.53442 1.29301 0.81304 0.1303 Uiso 1 8 calc R . .
H88A H 0.51094 1.27109 0.86166 0.1592 Uiso 1 8 calc R . .
H88B H 0.47815 1.29575 0.83043 0.1592 Uiso 1 8 calc R . .
H88C H 0.50442 1.35978 0.83402 0.1592 Uiso 1 8 calc R . .
H89A H 0.45933 1.235 0.76833 0.1260 Uiso 1 8 calc R . .
H89B H 0.4833 1.21564 0.75881 0.1260 Uiso 1 8 calc R . .
H89C H 0.4806 1.32407 0.77235 0.1260 Uiso 1 8 calc R . .
H103 H 0.56357 0.95893 0.91617 0.0799 Uiso 1 8 calc R . .
H104 H 0.58282 0.94762 0.97582 0.0997 Uiso 1 8 calc R . .
H106 H 0.5738 0.64556 0.96866 0.1046 Uiso 1 8 calc R . .
H107 H 0.55452 0.65376 0.90901 0.0820 Uiso 1 8 calc R . .
H114 H 0.4264 0.81037 0.72915 0.0731 Uiso 1 8 calc R . .
H115 H 0.45125 0.6621 0.7548 0.0811 Uiso 1 8 calc R . .
H116 H 0.43597 0.5546 0.78251 0.0770 Uiso 1 8 calc R . .
H117 H 0.39436 0.59014 0.78337 0.0689 Uiso 1 8 calc R . .
H122 H 0.30274 0.94049 0.74564 0.0597 Uiso 1 8 calc R . .
H126 H 0.32191 1.10525 0.75067 0.0622 Uiso 1 8 calc R . .
H127 H 0.30792 1.25665 0.71979 0.0670 Uiso 1 8 calc R . .
H129 H 0.31399 1.13397 0.64152 0.0665 Uiso 1 8 calc R . .
H130 H 0.32668 0.98022 0.67165 0.0636 Uiso 1 8 calc R . .
H136 H 0.32966 0.55721 0.73551 0.0634 Uiso 1 8 calc R . .
H137 H 0.33145 0.39917 0.75873 0.0673 Uiso 1 8 calc R . .
H139 H 0.3681 0.51505 0.85687 0.0695 Uiso 1 8 calc R . .
H140 H 0.36441 0.67664 0.83357 0.0619 Uiso 1 8 calc R . .
H158 H 0.2704 0.50636 0.72325 0.0631 Uiso 1 8 calc R . .
H159 H 0.24079 0.48137 0.66355 0.0671 Uiso 1 8 calc R . .
H161 H 0.22496 0.78158 0.64833 0.0725 Uiso 1 8 calc R . .
H162 H 0.25743 0.8078 0.70768 0.0669 Uiso 1 8 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C50 N53 C54 120.9(5) yes . . .
C50 N53 C55 121.0(6) yes . . .
C54 N53 C55 118.1(7) yes . . .
C105 N108 C109 122.6(10) yes . . .
C105 N108 C110 118.6(9) yes . . .
C109 N108 C110 118.8(8) yes . . .
C160 N163 C164 120.8(5) yes . . .
C160 N163 C165 120.5(6) yes . . .
C164 N163 C165 118.3(5) yes . . .
O1 C2 C3 125.7(5) yes . . .
O1 C2 C14 129.3(4) yes . . .
C3 C2 C14 105.0(4) yes . . .
C2 C3 C4 127.4(5) yes . . .
C2 C3 C8 109.9(4) yes . . .
C4 C3 C8 122.6(5) yes . . .
C3 C4 C5 117.9(5) yes . . .
C4 C5 C6 119.4(5) yes . . .
C5 C6 C7 122.2(5) yes . . .
C6 C7 C8 118.9(5) yes . . .
C3 C8 C7 118.9(5) yes . . .
C3 C8 C9 108.9(4) yes . . .
C7 C8 C9 132.1(5) yes . . .
C8 C9 C10 129.4(4) yes . . .
C8 C9 C14 108.8(5) yes . . .
C10 C9 C14 121.6(4) yes . . .
C9 C10 C11 116.8(4) yes . . .
C9 C10 C25 120.2(4) yes . . .
C11 C10 C25 123.0(5) yes . . .
C10 C11 C12 120.6(5) yes . . .
C10 C11 C35 120.4(4) yes . . .
C12 C11 C35 118.6(4) yes . . .
C11 C12 C13 123.3(4) yes . . .
C12 C13 C14 115.8(4) yes . . .
C12 C13 C15 117.9(4) yes . . .
C14 C13 C15 126.1(5) yes . . .
C2 C14 C9 107.3(4) yes . . .
C2 C14 C13 131.1(4) yes . . .
C9 C14 C13 121.3(5) yes . . .
C13 C15 C16 124.6(3) yes . . .
C13 C15 C20 118.2(4) yes . . .
C16 C15 C20 117.2(4) yes . . .
C15 C16 C17 120.0(4) yes . . .
C16 C17 C18 123.4(5) yes . . .
C17 C18 C19 116.5(5) yes . . .
C17 C18 C21 121.0(5) yes . . .
C19 C18 C21 122.5(4) yes . . .
C18 C19 C20 121.0(4) yes . . .
C15 C20 C19 121.9(4) yes . . .
C18 C21 C22 111.1(5) yes . . .
C18 C21 C23 107.8(5) yes . . .
C18 C21 C24 111.3(5) yes . . .
C22 C21 C23 111.5(6) yes . . .
C22 C21 C24 108.3(5) yes . . .
C23 C21 C24 106.8(5) yes . . .
C10 C25 C26 119.7(5) yes . . .
C10 C25 C30 121.8(4) yes . . .
C26 C25 C30 118.3(4) yes . . .
C25 C26 C27 120.9(5) yes . . .
C26 C27 C28 121.2(5) yes . . .
C27 C28 C29 116.8(5) yes . . .
C27 C28 C31 120.8(5) yes . . .
C29 C28 C31 122.3(5) yes . . .
C28 C29 C30 122.1(6) yes . . .
C25 C30 C29 120.7(5) yes . . .
C28 C31 C32 111.1(4) yes . . .
C28 C31 C33 108.8(6) yes . . .
C28 C31 C34 111.0(5) yes . . .
C32 C31 C33 110.0(7) yes . . .
C32 C31 C34 104.2(7) yes . . .
C33 C31 C34 111.7(8) yes . . .
C11 C35 C36 121.1(4) yes . . .
C11 C35 C41 119.3(5) yes . . .
C36 C35 C41 119.2(5) yes . . .
C35 C36 C37 123.0(5) yes . . .
C35 C36 C39 123.7(4) yes . . .
C37 C36 C39 113.2(5) yes . . .
N38 C37 C36 174.5(7) yes . . .
N40 C39 C36 177.0(6) yes . . .
C35 C41 C42 117.8(5) yes . . .
C35 C41 C47 116.9(5) yes . . .
C42 C41 C47 125.3(4) yes . . .
C41 C42 C43 124.7(5) yes . . .
C41 C42 C45 122.0(6) yes . . .
C43 C42 C45 113.2(6) yes . . .
N44 C43 C42 175.6(7) yes . . .
N46 C45 C42 173.8(10) yes . . .
C41 C47 C48 120.8(4) yes . . .
C41 C47 C52 123.7(5) yes . . .
C48 C47 C52 115.4(5) yes . . .
C47 C48 C49 123.2(5) yes . . .
C48 C49 C50 120.9(5) yes . . .
N53 C50 C49 121.9(5) yes . . .
N53 C50 C51 121.7(5) yes . . .
C49 C50 C51 116.3(6) yes . . .
C50 C51 C52 121.2(5) yes . . .
C47 C52 C51 122.9(5) yes . . .
O56 C57 C58 125.7(6) yes . . .
O56 C57 C69 129.0(5) yes . . .
C58 C57 C69 105.3(5) yes . . .
C57 C58 C59 129.1(6) yes . . .
C57 C58 C63 109.3(6) yes . . .
C59 C58 C63 121.5(5) yes . . .
C58 C59 C60 118.1(7) yes . . .
C59 C60 C61 121.0(6) yes . . .
C60 C61 C62 121.8(5) yes . . .
C61 C62 C63 117.5(6) yes . . .
C58 C63 C62 120.1(5) yes . . .
C58 C63 C64 107.8(4) yes . . .
C62 C63 C64 132.1(6) yes . . .
C63 C64 C65 128.7(5) yes . . .
C63 C64 C69 109.4(5) yes . . .
C65 C64 C69 121.8(5) yes . . .
C64 C65 C66 116.3(5) yes . . .
C64 C65 C80 119.8(5) yes . . .
C66 C65 C80 123.8(5) yes . . .
C65 C66 C67 120.8(6) yes . . .
C65 C66 C90 120.6(5) yes . . .
C67 C66 C90 118.3(5) yes . . .
C66 C67 C68 123.1(5) yes . . .
C67 C68 C69 115.7(5) yes . . .
C67 C68 C70 117.5(5) yes . . .
C69 C68 C70 126.9(6) yes . . .
C57 C69 C64 107.5(4) yes . . .
C57 C69 C68 130.5(5) yes . . .
C64 C69 C68 121.7(6) yes . . .
C68 C70 C71 122.5(4) yes . . .
C68 C70 C75 119.4(5) yes . . .
C71 C70 C75 118.1(5) yes . . .
C70 C71 C72 120.4(4) yes . . .
C71 C72 C73 121.8(5) yes . . .
C72 C73 C74 116.9(5) yes . . .
C72 C73 C76 119.8(5) yes . . .
C74 C73 C76 123.2(5) yes . . .
C73 C74 C75 121.9(5) yes . . .
C70 C75 C74 120.8(5) yes . . .
C73 C76 C77 110.0(5) yes . . .
C73 C76 C78 109.2(6) yes . . .
C73 C76 C79 112.5(6) yes . . .
C77 C76 C78 108.5(6) yes . . .
C77 C76 C79 107.6(5) yes . . .
C78 C76 C79 109.0(6) yes . . .
C65 C80 C81 119.1(5) yes . . .
C65 C80 C85 122.8(4) yes . . .
C81 C80 C85 118.0(5) yes . . .
C80 C81 C82 121.0(5) yes . . .
C81 C82 C83 122.0(5) yes . . .
C82 C83 C84 117.3(5) yes . . .
C82 C83 C86 121.9(5) yes . . .
C84 C83 C86 120.8(6) yes . . .
C83 C84 C85 120.8(6) yes . . .
C80 C85 C84 120.9(5) yes . . .
C83 C86 C87 107.0(5) yes . . .
C83 C86 C88 112.3(7) yes . . .
C83 C86 C89 112.4(4) yes . . .
C87 C86 C88 108.5(7) yes . . .
C87 C86 C89 108.8(7) yes . . .
C88 C86 C89 107.8(6) yes . . .
C66 C90 C91 121.3(4) yes . . .
C66 C90 C96 116.9(5) yes . . .
C91 C90 C96 121.2(5) yes . . .
C90 C91 C92 122.4(6) yes . . .
C90 C91 C94 122.4(4) yes . . .
C92 C91 C94 115.1(6) yes . . .
N93 C92 C91 177.4(8) yes . . .
N95 C94 C91 178.1(6) yes . . .
C90 C96 C97 118.4(5) yes . . .
C90 C96 C102 117.6(5) yes . . .
C97 C96 C102 124.0(4) yes . . .
C96 C97 C98 124.0(4) yes . . .
C96 C97 C100 122.0(5) yes . . .
C98 C97 C100 114.0(5) yes . . .
N99 C98 C97 177.7(6) yes . . .
N101 C100 C97 177.1(7) yes . . .
C96 C102 C103 123.6(5) yes . . .
C96 C102 C107 120.7(5) yes . . .
C103 C102 C107 115.7(5) yes . . .
C102 C103 C104 121.2(6) yes . . .
C103 C104 C105 123.0(7) yes . . .
N108 C105 C104 122.2(8) yes . . .
N108 C105 C106 121.9(9) yes . . .
C104 C105 C106 115.9(7) yes . . .
C105 C106 C107 122.3(8) yes . . .
C102 C107 C106 121.8(6) yes . . .
O111 C112 C113 126.4(6) yes . . .
O111 C112 C124 127.7(5) yes . . .
C113 C112 C124 105.8(5) yes . . .
C112 C113 C114 127.9(6) yes . . .
C112 C113 C118 109.7(5) yes . . .
C114 C113 C118 122.4(5) yes . . .
C113 C114 C115 118.3(6) yes . . .
C114 C115 C116 120.4(7) yes . . .
C115 C116 C117 121.5(5) yes . . .
C116 C117 C118 118.3(6) yes . . .
C113 C118 C117 119.1(5) yes . . .
C113 C118 C119 108.7(4) yes . . .
C117 C118 C119 132.2(6) yes . . .
C118 C119 C120 130.3(4) yes . . .
C118 C119 C124 108.2(5) yes . . .
C120 C119 C124 121.4(5) yes . . .
C119 C120 C121 116.7(4) yes . . .
C119 C120 C135 122.8(5) yes . . .
C121 C120 C135 120.5(6) yes . . .
C120 C121 C122 120.9(6) yes . . .
C120 C121 C145 122.3(4) yes . . .
C122 C121 C145 116.7(5) yes . . .
C121 C122 C123 122.3(5) yes . . .
C122 C123 C124 116.7(4) yes . . .
C122 C123 C125 118.9(5) yes . . .
C124 C123 C125 124.4(6) yes . . .
C112 C124 C119 107.5(4) yes . . .
C112 C124 C123 130.5(4) yes . . .
C119 C124 C123 121.9(6) yes . . .
C123 C125 C126 119.5(5) yes . . .
C123 C125 C130 122.0(5) yes . . .
C126 C125 C130 118.3(4) yes . . .
C125 C126 C127 120.1(6) yes . . .
C126 C127 C128 122.4(5) yes . . .
C127 C128 C129 117.1(4) yes . . .
C127 C128 C131 122.2(5) yes . . .
C129 C128 C131 120.6(5) yes . . .
C128 C129 C130 120.8(6) yes . . .
C125 C130 C129 121.3(5) yes . . .
C128 C131 C132 111.7(4) yes . . .
C128 C131 C133 107.3(4) yes . . .
C128 C131 C134 111.8(5) yes . . .
C132 C131 C133 108.2(5) yes . . .
C132 C131 C134 107.8(5) yes . . .
C133 C131 C134 109.9(5) yes . . .
C120 C135 C136 118.9(5) yes . . .
C120 C135 C140 122.0(4) yes . . .
C136 C135 C140 119.1(4) yes . . .
C135 C136 C137 119.1(5) yes . . .
C136 C137 C138 122.6(4) yes . . .
C137 C138 C139 117.9(5) yes . . .
C137 C138 C141 119.9(4) yes . . .
C139 C138 C141 122.3(5) yes . . .
C138 C139 C140 120.4(5) yes . . .
C135 C140 C139 120.8(4) yes . . .
C138 C141 C142 108.2(4) yes . . .
C138 C141 C143 113.0(4) yes . . .
C138 C141 C144 109.8(6) yes . . .
C142 C141 C143 109.1(7) yes . . .
C142 C141 C144 108.7(5) yes . . .
C143 C141 C144 108.0(5) yes . . .
C121 C145 C146 121.0(4) yes . . .
C121 C145 C151 119.1(5) yes . . .
C146 C145 C151 119.5(6) yes . . .
C145 C146 C147 125.1(6) yes . . .
C145 C146 C149 121.6(5) yes . . .
C147 C146 C149 113.3(6) yes . . .
N148 C147 C146 177.1(9) yes . . .
N150 C149 C146 177.7(5) yes . . .
C145 C151 C152 117.4(4) yes . . .
C145 C151 C157 118.5(5) yes . . .
C152 C151 C157 123.9(4) yes . . .
C151 C152 C153 124.0(4) yes . . .
C151 C152 C155 121.9(4) yes . . .
C153 C152 C155 113.9(5) yes . . .
N154 C153 C152 177.9(8) yes . . .
N156 C155 C152 175.7(8) yes . . .
C151 C157 C158 123.2(4) yes . . .
C151 C157 C162 120.6(4) yes . . .
C158 C157 C162 116.0(4) yes . . .
C157 C158 C159 121.7(4) yes . . .
C158 C159 C160 122.7(5) yes . . .
N163 C160 C159 122.5(5) yes . . .
N163 C160 C161 121.3(5) yes . . .
C159 C160 C161 116.2(4) yes . . .
C160 C161 C162 120.8(5) yes . . .
C157 C162 C161 122.3(4) yes . . .
C3 C4 H4 121.035 no . . .
C5 C4 H4 121.020 no . . .
C4 C5 H5 120.272 no . . .
C6 C5 H5 120.304 no . . .
C5 C6 H6 118.934 no . . .
C7 C6 H6 118.895 no . . .
C6 C7 H7 120.575 no . . .
C8 C7 H7 120.563 no . . .
C11 C12 H12 118.339 no . . .
C13 C12 H12 118.341 no . . .
C15 C16 H16 120.019 no . . .
C17 C16 H16 120.003 no . . .
C16 C17 H17 118.288 no . . .
C18 C17 H17 118.312 no . . .
C18 C19 H19 119.466 no . . .
C20 C19 H19 119.507 no . . .
C15 C20 H20 119.075 no . . .
C19 C20 H20 119.056 no . . .
C21 C22 H22A 109.490 no . . .
C21 C22 H22B 109.476 no . . .
C21 C22 H22C 109.474 no . . .
H22A C22 H22B 109.477 no . . .
H22A C22 H22C 109.469 no . . .
H22B C22 H22C 109.442 no . . .
C21 C23 H23A 109.456 no . . .
C21 C23 H23B 109.456 no . . .
C21 C23 H23C 109.461 no . . .
H23A C23 H23B 109.503 no . . .
H23A C23 H23C 109.470 no . . .
H23B C23 H23C 109.481 no . . .
C21 C24 H24A 109.463 no . . .
C21 C24 H24B 109.483 no . . .
C21 C24 H24C 109.477 no . . .
H24A C24 H24B 109.452 no . . .
H24A C24 H24C 109.465 no . . .
H24B C24 H24C 109.488 no . . .
C25 C26 H26 119.544 no . . .
C27 C26 H26 119.545 no . . .
C26 C27 H27 119.390 no . . .
C28 C27 H27 119.403 no . . .
C28 C29 H29 118.966 no . . .
C30 C29 H29 118.966 no . . .
C25 C30 H30 119.655 no . . .
C29 C30 H30 119.664 no . . .
C31 C32 H32A 109.466 no . . .
C31 C32 H32B 109.486 no . . .
C31 C32 H32C 109.446 no . . .
H32A C32 H32B 109.511 no . . .
H32A C32 H32C 109.467 no . . .
H32B C32 H32C 109.451 no . . .
C31 C33 H33A 109.492 no . . .
C31 C33 H33B 109.497 no . . .
C31 C33 H33C 109.464 no . . .
H33A C33 H33B 109.483 no . . .
H33A C33 H33C 109.445 no . . .
H33B C33 H33C 109.445 no . . .
C31 C34 H34A 109.483 no . . .
C31 C34 H34B 109.470 no . . .
C31 C34 H34C 109.487 no . . .
H34A C34 H34B 109.450 no . . .
H34A C34 H34C 109.485 no . . .
H34B C34 H34C 109.453 no . . .
C47 C48 H48 118.374 no . . .
C49 C48 H48 118.399 no . . .
C48 C49 H49 119.554 no . . .
C50 C49 H49 119.587 no . . .
C50 C51 H51 119.376 no . . .
C52 C51 H51 119.379 no . . .
C47 C52 H52 118.578 no . . .
C51 C52 H52 118.541 no . . .
N53 C54 H54A 109.470 no . . .
N53 C54 H54B 109.476 no . . .
N53 C54 H54C 109.477 no . . .
H54A C54 H54B 109.454 no . . .
H54A C54 H54C 109.479 no . . .
H54B C54 H54C 109.471 no . . .
N53 C55 H55A 109.479 no . . .
N53 C55 H55B 109.471 no . . .
N53 C55 H55C 109.476 no . . .
H55A C55 H55B 109.457 no . . .
H55A C55 H55C 109.483 no . . .
H55B C55 H55C 109.462 no . . .
C58 C59 H59 120.991 no . . .
C60 C59 H59 120.957 no . . .
C59 C60 H60 119.512 no . . .
C61 C60 H60 119.504 no . . .
C60 C61 H61 119.130 no . . .
C62 C61 H61 119.105 no . . .
C61 C62 H62 121.240 no . . .
C63 C62 H62 121.249 no . . .
C66 C67 H67 118.453 no . . .
C68 C67 H67 118.445 no . . .
C70 C71 H71 119.806 no . . .
C72 C71 H71 119.766 no . . .
C71 C72 H72 119.074 no . . .
C73 C72 H72 119.080 no . . .
C73 C74 H74 119.060 no . . .
C75 C74 H74 119.034 no . . .
C70 C75 H75 119.611 no . . .
C74 C75 H75 119.600 no . . .
C76 C77 H77A 109.470 no . . .
C76 C77 H77B 109.493 no . . .
C76 C77 H77C 109.475 no . . .
H77A C77 H77B 109.467 no . . .
H77A C77 H77C 109.476 no . . .
H77B C77 H77C 109.447 no . . .
C76 C78 H78A 109.476 no . . .
C76 C78 H78B 109.465 no . . .
C76 C78 H78C 109.493 no . . .
H78A C78 H78B 109.452 no . . .
H78A C78 H78C 109.467 no . . .
H78B C78 H78C 109.474 no . . .
C76 C79 H79A 109.453 no . . .
C76 C79 H79B 109.469 no . . .
C76 C79 H79C 109.471 no . . .
H79A C79 H79B 109.480 no . . .
H79A C79 H79C 109.470 no . . .
H79B C79 H79C 109.485 no . . .
C80 C81 H81 119.492 no . . .
C82 C81 H81 119.464 no . . .
C81 C82 H82 119.021 no . . .
C83 C82 H82 119.026 no . . .
C83 C84 H84 119.597 no . . .
C85 C84 H84 119.617 no . . .
C80 C85 H85 119.526 no . . .
C84 C85 H85 119.571 no . . .
C86 C87 H87A 109.467 no . . .
C86 C87 H87B 109.478 no . . .
C86 C87 H87C 109.462 no . . .
H87A C87 H87B 109.476 no . . .
H87A C87 H87C 109.467 no . . .
H87B C87 H87C 109.477 no . . .
C86 C88 H88A 109.468 no . . .
C86 C88 H88B 109.467 no . . .
C86 C88 H88C 109.491 no . . .
H88A C88 H88B 109.471 no . . .
H88A C88 H88C 109.453 no . . .
H88B C88 H88C 109.478 no . . .
C86 C89 H89A 109.464 no . . .
C86 C89 H89B 109.483 no . . .
C86 C89 H89C 109.484 no . . .
H89A C89 H89B 109.458 no . . .
H89A C89 H89C 109.464 no . . .
H89B C89 H89C 109.475 no . . .
C102 C103 H103 119.408 no . . .
C104 C103 H103 119.392 no . . .
C103 C104 H104 118.514 no . . .
C105 C104 H104 118.524 no . . .
C105 C106 H106 118.861 no . . .
C107 C106 H106 118.841 no . . .
C102 C107 H107 119.111 no . . .
C106 C107 H107 119.121 no . . .
N108 C109 H10A 109.473 no . . .
N108 C109 H10B 109.462 no . . .
N108 C109 H10C 109.482 no . . .
H10A C109 H10B 109.450 no . . .
H10A C109 H10C 109.482 no . . .
H10B C109 H10C 109.478 no . . .
N108 C110 H11A 109.455 no . . .
N108 C110 H11B 109.473 no . . .
N108 C110 H11C 109.484 no . . .
H11A C110 H11B 109.474 no . . .
H11A C110 H11C 109.477 no . . .
H11B C110 H11C 109.464 no . . .
C113 C114 H114 120.860 no . . .
C115 C114 H114 120.861 no . . .
C114 C115 H115 119.808 no . . .
C116 C115 H115 119.796 no . . .
C115 C116 H116 119.255 no . . .
C117 C116 H116 119.249 no . . .
C116 C117 H117 120.837 no . . .
C118 C117 H117 120.873 no . . .
C121 C122 H122 118.858 no . . .
C123 C122 H122 118.825 no . . .
C125 C126 H126 119.959 no . . .
C127 C126 H126 119.952 no . . .
C126 C127 H127 118.819 no . . .
C128 C127 H127 118.820 no . . .
C128 C129 H129 119.584 no . . .
C130 C129 H129 119.593 no . . .
C125 C130 H130 119.373 no . . .
C129 C130 H130 119.375 no . . .
C131 C132 H13A 109.508 no . . .
C131 C132 H13B 109.448 no . . .
C131 C132 H13C 109.498 no . . .
H13A C132 H13B 109.443 no . . .
H13A C132 H13C 109.492 no . . .
H13B C132 H13C 109.439 no . . .
C131 C133 H13D 109.455 no . . .
C131 C133 H13E 109.501 no . . .
C131 C133 H13F 109.503 no . . .
H13D C133 H13E 109.447 no . . .
H13D C133 H13F 109.438 no . . .
H13E C133 H13F 109.483 no . . .
C131 C134 H13G 109.462 no . . .
C131 C134 H13H 109.483 no . . .
C131 C134 H13I 109.466 no . . .
H13G C134 H13H 109.482 no . . .
H13G C134 H13I 109.476 no . . .
H13H C134 H13I 109.458 no . . .
C135 C136 H136 120.449 no . . .
C137 C136 H136 120.453 no . . .
C136 C137 H137 118.670 no . . .
C138 C137 H137 118.695 no . . .
C138 C139 H139 119.811 no . . .
C140 C139 H139 119.823 no . . .
C135 C140 H140 119.640 no . . .
C139 C140 H140 119.593 no . . .
C141 C142 H14A 109.468 no . . .
C141 C142 H14B 109.449 no . . .
C141 C142 H14C 109.447 no . . .
H14A C142 H14B 109.510 no . . .
H14A C142 H14C 109.497 no . . .
H14B C142 H14C 109.457 no . . .
C141 C143 H14D 109.473 no . . .
C141 C143 H14E 109.464 no . . .
C141 C143 H14F 109.480 no . . .
H14D C143 H14E 109.463 no . . .
H14D C143 H14F 109.480 no . . .
H14E C143 H14F 109.469 no . . .
C141 C144 H14G 109.478 no . . .
C141 C144 H14H 109.481 no . . .
C141 C144 H14I 109.473 no . . .
H14G C144 H14H 109.465 no . . .
H14G C144 H14I 109.470 no . . .
H14H C144 H14I 109.460 no . . .
C157 C158 H158 119.157 no . . .
C159 C158 H158 119.164 no . . .
C158 C159 H159 118.632 no . . .
C160 C159 H159 118.619 no . . .
C160 C161 H161 119.583 no . . .
C162 C161 H161 119.592 no . . .
C157 C162 H162 118.859 no . . .
C161 C162 H162 118.853 no . . .
N163 C164 H16A 109.478 no . . .
N163 C164 H16B 109.463 no . . .
N163 C164 H16C 109.478 no . . .
H16A C164 H16B 109.468 no . . .
H16A C164 H16C 109.476 no . . .
H16B C164 H16C 109.464 no . . .
N163 C165 H16D 109.461 no . . .
N163 C165 H16E 109.484 no . . .
N163 C165 H16F 109.464 no . . .
H16D C165 H16E 109.471 no . . .
H16D C165 H16F 109.452 no . . .
H16E C165 H16F 109.495 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.197(7) yes . .
O56 C57 1.203(9) yes . .
O111 C112 1.220(7) yes . .
N38 C37 1.146(7) yes . .
N40 C39 1.153(9) yes . .
N44 C43 1.136(12) yes . .
N46 C45 1.152(7) yes . .
N53 C50 1.348(10) yes . .
N53 C54 1.473(9) yes . .
N53 C55 1.445(9) yes . .
N93 C92 1.144(7) yes . .
N95 C94 1.129(10) yes . .
N99 C98 1.150(9) yes . .
N101 C100 1.131(6) yes . .
N108 C105 1.343(10) yes . .
N108 C109 1.391(18) yes . .
N108 C110 1.492(18) yes . .
N148 C147 1.143(7) yes . .
N150 C149 1.139(11) yes . .
N154 C153 1.147(8) yes . .
N156 C155 1.132(7) yes . .
N163 C160 1.361(7) yes . .
N163 C164 1.421(10) yes . .
N163 C165 1.437(11) yes . .
C2 C3 1.489(6) yes . .
C2 C14 1.519(8) yes . .
C3 C4 1.379(8) yes . .
C3 C8 1.380(8) yes . .
C4 C5 1.405(7) yes . .
C5 C6 1.378(9) yes . .
C6 C7 1.374(8) yes . .
C7 C8 1.398(6) yes . .
C8 C9 1.480(7) yes . .
C9 C10 1.386(8) yes . .
C9 C14 1.420(6) yes . .
C10 C11 1.422(6) yes . .
C10 C25 1.496(7) yes . .
C11 C12 1.387(7) yes . .
C11 C35 1.485(8) yes . .
C12 C13 1.395(8) yes . .
C13 C14 1.406(6) yes . .
C13 C15 1.488(7) yes . .
C15 C16 1.397(6) yes . .
C15 C20 1.388(5) yes . .
C16 C17 1.384(7) yes . .
C17 C18 1.387(6) yes . .
C18 C19 1.385(7) yes . .
C18 C21 1.533(8) yes . .
C19 C20 1.398(7) yes . .
C21 C22 1.506(7) yes . .
C21 C23 1.538(13) yes . .
C21 C24 1.563(8) yes . .
C25 C26 1.391(7) yes . .
C25 C30 1.371(8) yes . .
C26 C27 1.386(7) yes . .
C27 C28 1.383(8) yes . .
C28 C29 1.397(7) yes . .
C28 C31 1.531(7) yes . .
C29 C30 1.376(7) yes . .
C31 C32 1.563(8) yes . .
C31 C33 1.499(12) yes . .
C31 C34 1.510(14) yes . .
C35 C36 1.365(9) yes . .
C35 C41 1.487(6) yes . .
C36 C37 1.464(7) yes . .
C36 C39 1.432(9) yes . .
C41 C42 1.390(9) yes . .
C41 C47 1.442(9) yes . .
C42 C43 1.412(11) yes . .
C42 C45 1.430(7) yes . .
C47 C48 1.416(7) yes . .
C47 C52 1.401(7) yes . .
C48 C49 1.358(9) yes . .
C49 C50 1.414(7) yes . .
C50 C51 1.433(8) yes . .
C51 C52 1.356(10) yes . .
C57 C58 1.502(7) yes . .
C57 C69 1.501(10) yes . .
C58 C59 1.390(9) yes . .
C58 C63 1.394(10) yes . .
C59 C60 1.384(8) yes . .
C60 C61 1.371(11) yes . .
C61 C62 1.401(9) yes . .
C62 C63 1.397(7) yes . .
C63 C64 1.487(7) yes . .
C64 C65 1.393(9) yes . .
C64 C69 1.408(8) yes . .
C65 C66 1.421(7) yes . .
C65 C80 1.486(7) yes . .
C66 C67 1.385(8) yes . .
C66 C90 1.486(9) yes . .
C67 C68 1.405(10) yes . .
C68 C69 1.401(7) yes . .
C68 C70 1.474(8) yes . .
C70 C71 1.390(8) yes . .
C70 C75 1.386(6) yes . .
C71 C72 1.383(8) yes . .
C72 C73 1.395(7) yes . .
C73 C74 1.378(9) yes . .
C73 C76 1.538(9) yes . .
C74 C75 1.385(9) yes . .
C76 C77 1.535(8) yes . .
C76 C78 1.532(16) yes . .
C76 C79 1.521(9) yes . .
C80 C81 1.391(7) yes . .
C80 C85 1.380(8) yes . .
C81 C82 1.366(7) yes . .
C82 C83 1.381(9) yes . .
C83 C84 1.398(8) yes . .
C83 C86 1.539(8) yes . .
C84 C85 1.390(8) yes . .
C86 C87 1.538(12) yes . .
C86 C88 1.495(15) yes . .
C86 C89 1.517(9) yes . .
C90 C91 1.341(9) yes . .
C90 C96 1.497(6) yes . .
C91 C92 1.431(7) yes . .
C91 C94 1.461(10) yes . .
C96 C97 1.377(8) yes . .
C96 C102 1.427(8) yes . .
C97 C98 1.420(8) yes . .
C97 C100 1.438(6) yes . .
C102 C103 1.415(8) yes . .
C102 C107 1.434(8) yes . .
C103 C104 1.355(9) yes . .
C104 C105 1.410(12) yes . .
C105 C106 1.401(12) yes . .
C106 C107 1.352(10) yes . .
C112 C113 1.476(7) yes . .
C112 C124 1.515(9) yes . .
C113 C114 1.380(9) yes . .
C113 C118 1.386(8) yes . .
C114 C115 1.356(8) yes . .
C115 C116 1.382(10) yes . .
C116 C117 1.391(10) yes . .
C117 C118 1.376(6) yes . .
C118 C119 1.497(8) yes . .
C119 C120 1.387(9) yes . .
C119 C124 1.415(6) yes . .
C120 C121 1.412(8) yes . .
C120 C135 1.502(6) yes . .
C121 C122 1.395(7) yes . .
C121 C145 1.494(9) yes . .
C122 C123 1.393(9) yes . .
C123 C124 1.376(7) yes . .
C123 C125 1.490(6) yes . .
C125 C126 1.393(8) yes . .
C125 C130 1.371(9) yes . .
C126 C127 1.390(7) yes . .
C127 C128 1.379(9) yes . .
C128 C129 1.395(8) yes . .
C128 C131 1.526(7) yes . .
C129 C130 1.401(7) yes . .
C131 C132 1.511(7) yes . .
C131 C133 1.533(7) yes . .
C131 C134 1.537(11) yes . .
C135 C136 1.400(6) yes . .
C135 C140 1.359(8) yes . .
C136 C137 1.384(7) yes . .
C137 C138 1.366(8) yes . .
C138 C139 1.387(7) yes . .
C138 C141 1.544(7) yes . .
C139 C140 1.405(7) yes . .
C141 C142 1.553(9) yes . .
C141 C143 1.501(9) yes . .
C141 C144 1.532(10) yes . .
C145 C146 1.340(9) yes . .
C145 C151 1.484(6) yes . .
C146 C147 1.443(7) yes . .
C146 C149 1.456(10) yes . .
C151 C152 1.380(8) yes . .
C151 C157 1.432(7) yes . .
C152 C153 1.426(7) yes . .
C152 C155 1.434(7) yes . .
C157 C158 1.417(6) yes . .
C157 C162 1.417(6) yes . .
C158 C159 1.352(6) yes . .
C159 C160 1.388(7) yes . .
C160 C161 1.443(8) yes . .
C161 C162 1.352(7) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C67 H67 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C79 H79A 0.980 no . .
C79 H79B 0.980 no . .
C79 H79C 0.980 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C87 H87A 0.980 no . .
C87 H87B 0.980 no . .
C87 H87C 0.980 no . .
C88 H88A 0.980 no . .
C88 H88B 0.980 no . .
C88 H88C 0.980 no . .
C89 H89A 0.980 no . .
C89 H89B 0.980 no . .
C89 H89C 0.980 no . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .
C106 H106 0.950 no . .
C107 H107 0.950 no . .
C109 H10A 0.980 no . .
C109 H10B 0.980 no . .
C109 H10C 0.980 no . .
C110 H11A 0.980 no . .
C110 H11B 0.980 no . .
C110 H11C 0.980 no . .
C114 H114 0.950 no . .
C115 H115 0.950 no . .
C116 H116 0.950 no . .
C117 H117 0.950 no . .
C122 H122 0.950 no . .
C126 H126 0.950 no . .
C127 H127 0.950 no . .
C129 H129 0.950 no . .
C130 H130 0.950 no . .
C132 H13A 0.980 no . .
C132 H13B 0.981 no . .
C132 H13C 0.980 no . .
C133 H13D 0.981 no . .
C133 H13E 0.980 no . .
C133 H13F 0.980 no . .
C134 H13G 0.980 no . .
C134 H13H 0.980 no . .
C134 H13I 0.980 no . .
C136 H136 0.950 no . .
C137 H137 0.950 no . .
C139 H139 0.950 no . .
C140 H140 0.950 no . .
C142 H14A 0.980 no . .
C142 H14B 0.980 no . .
C142 H14C 0.980 no . .
C143 H14D 0.980 no . .
C143 H14E 0.980 no . .
C143 H14F 0.980 no . .
C144 H14G 0.980 no . .
C144 H14H 0.980 no . .
C144 H14I 0.980 no . .
C158 H158 0.950 no . .
C159 H159 0.950 no . .
C161 H161 0.950 no . .
C162 H162 0.950 no . .
C164 H16A 0.980 no . .
C164 H16B 0.980 no . .
C164 H16C 0.980 no . .
C165 H16D 0.980 no . .
C165 H16E 0.980 no . .
C165 H16F 0.980 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.028(6) no . .
O1 C8 3.495(6) no . .
O1 C9 3.533(7) no . .
O1 C13 3.203(7) no . .
O1 C15 3.281(6) no . .
O1 C16 2.927(6) no . .
O56 C59 3.083(7) no . .
O56 C63 3.514(7) no . .
O56 C64 3.515(8) no . .
O56 C68 3.172(9) no . .
O56 C70 3.256(8) no . .
O56 C71 2.987(8) no . .
O111 C114 3.051(6) no . .
O111 C118 3.513(6) no . .
O111 C119 3.547(7) no . .
O111 C123 3.156(8) no . .
O111 C125 3.163(7) no . .
O111 C130 2.939(6) no . .
N38 C12 3.577(9) no . .
N38 C35 3.575(7) no . .
N38 C39 3.392(7) no . .
N40 C35 3.549(9) no . .
N40 C37 3.412(7) no . .
N40 C42 3.499(8) no . .
N40 C43 3.435(8) no . .
N44 C30 3.549(11) no . .
N44 C36 3.592(10) no . .
N44 C39 3.458(9) no . .
N44 C41 3.554(12) no . .
N44 C45 3.343(11) no . .
N46 C41 3.555(7) no . .
N46 C43 3.350(8) no . .
N46 C52 3.477(11) no . .
N93 C67 3.493(11) no . .
N93 C90 3.491(7) no . .
N93 C94 3.449(8) no . .
N95 C90 3.506(10) no . .
N95 C92 3.440(9) no . .
N95 C97 3.545(8) no . .
N95 C98 3.472(7) no . .
N99 C84 3.554(9) no . .
N99 C85 3.432(10) no . .
N99 C91 3.577(8) no . .
N99 C94 3.459(7) no . .
N99 C96 3.540(9) no . .
N99 C100 3.402(7) no . .
N101 C96 3.504(7) no . .
N101 C98 3.393(6) no . .
N101 C103 3.335(10) no . .
N148 C122 3.511(9) no . .
N148 C145 3.548(7) no . .
N148 C149 3.410(8) no . .
N150 C145 3.495(10) no . .
N150 C147 3.421(9) no . .
N150 C151 3.571(9) no . .
N150 C152 3.440(8) no . .
N150 C153 3.419(8) no . .
N154 C139 3.396(10) no . .
N154 C140 3.406(11) no . .
N154 C146 3.494(8) no . .
N154 C149 3.404(7) no . .
N154 C151 3.543(8) no . .
N154 C155 3.406(7) no . .
N156 C151 3.513(7) no . .
N156 C153 3.379(6) no . .
N156 C158 3.361(9) no . .
C2 C15 3.282(6) no . .
C2 C16 3.360(7) no . .
C3 C6 2.729(7) no . .
C4 C7 2.801(9) no . .
C5 C8 2.783(8) no . .
C7 C10 3.300(7) no . .
C7 C25 3.132(8) no . .
C7 C26 3.300(7) no . .
C7 C30 3.599(10) no . .
C8 C25 3.083(8) no . .
C8 C26 3.520(7) no . .
C9 C12 2.754(6) no . .
C9 C26 3.249(6) no . .
C9 C30 3.418(9) no . .
C10 C13 2.878(7) no . .
C10 C41 3.133(6) no . .
C10 C47 3.534(5) no . .
C11 C14 2.775(8) no . .
C11 C26 3.508(6) no . .
C11 C30 3.367(7) no . .
C11 C37 2.936(9) no . .
C11 C47 3.066(5) no . .
C11 C48 3.142(6) no . .
C12 C20 2.908(7) no . .
C12 C36 3.043(9) no . .
C12 C37 3.036(9) no . .
C12 C48 3.338(5) no . .
C14 C16 3.212(6) no . .
C15 C18 2.845(7) no . .
C16 C19 2.767(6) no . .
C17 C20 2.724(7) no . .
C17 C22 2.969(7) no . .
C17 C23 3.189(10) no . .
C19 C23 3.408(12) no . .
C19 C24 2.885(8) no . .
C25 C28 2.817(6) no . .
C25 C35 2.989(7) no . .
C25 C41 3.073(6) no . .
C25 C42 3.458(7) no . .
C26 C29 2.732(9) no . .
C26 C41 3.320(7) no . .
C26 C42 3.600(9) no . .
C26 C47 3.486(6) no . .
C26 C52 3.421(6) no . .
C27 C30 2.752(7) no . .
C27 C32 2.931(10) no . .
C27 C33 3.251(11) no . .
C29 C33 3.329(11) no . .
C29 C34 2.916(9) no . .
C30 C35 3.535(6) no . .
C30 C43 3.355(9) no . .
C35 C43 2.899(9) no . .
C35 C48 2.903(8) no . .
C36 C42 3.029(7) no . .
C36 C43 3.071(8) no . .
C36 C47 3.553(8) no . .
C39 C41 2.888(9) no . .
C39 C42 3.007(8) no . .
C39 C43 2.994(8) no . .
C42 C52 3.075(10) no . .
C45 C47 2.992(10) no . .
C45 C52 2.978(12) no . .
C47 C50 2.860(9) no . .
C48 C51 2.749(7) no . .
C49 C52 2.765(8) no . .
C49 C54 2.854(11) no . .
C51 C55 2.845(12) no . .
C57 C70 3.263(8) no . .
C57 C71 3.356(8) no . .
C58 C61 2.744(8) no . .
C59 C62 2.821(10) no . .
C60 C63 2.769(9) no . .
C62 C65 3.302(7) no . .
C62 C80 3.146(8) no . .
C62 C81 3.312(7) no . .
C63 C80 3.069(8) no . .
C63 C81 3.409(7) no . .
C64 C67 2.750(7) no . .
C64 C81 3.158(7) no . .
C64 C85 3.502(9) no . .
C65 C68 2.881(8) no . .
C65 C96 3.116(7) no . .
C65 C102 3.556(6) no . .
C66 C69 2.772(9) no . .
C66 C81 3.534(7) no . .
C66 C85 3.345(7) no . .
C66 C92 2.889(10) no . .
C66 C102 3.050(6) no . .
C66 C107 3.250(6) no . .
C67 C75 2.931(9) no . .
C67 C91 3.021(10) no . .
C67 C92 3.010(11) no . .
C67 C96 3.577(7) no . .
C67 C107 3.398(6) no . .
C69 C71 3.173(7) no . .
C70 C73 2.823(8) no . .
C71 C74 2.750(7) no . .
C72 C75 2.743(8) no . .
C72 C77 3.003(8) no . .
C72 C78 3.104(11) no . .
C74 C78 3.544(14) no . .
C74 C79 2.891(9) no . .
C80 C83 2.814(7) no . .
C80 C90 3.004(7) no . .
C80 C96 3.064(6) no . .
C80 C97 3.427(8) no . .
C81 C84 2.747(9) no . .
C81 C96 3.441(7) no . .
C81 C103 3.512(6) no . .
C82 C85 2.743(7) no . .
C82 C87 3.338(13) no . .
C82 C88 2.898(9) no . .
C84 C87 3.257(10) no . .
C84 C89 2.940(9) no . .
C84 C98 3.475(8) no . .
C85 C90 3.444(6) no . .
C85 C97 3.521(6) no . .
C85 C98 3.205(8) no . .
C90 C98 2.888(9) no . .
C90 C107 2.947(8) no . .
C91 C97 3.078(7) no . .
C91 C98 3.099(7) no . .
C91 C102 3.526(8) no . .
C94 C96 2.900(9) no . .
C94 C97 3.074(7) no . .
C94 C98 3.035(7) no . .
C97 C103 3.055(9) no . .
C100 C102 2.941(9) no . .
C100 C103 2.931(10) no . .
C102 C105 2.856(9) no . .
C103 C106 2.763(11) no . .
C104 C107 2.743(10) no . .
C104 C109 2.845(12) no . .
C106 C110 2.801(12) no . .
C112 C125 3.205(7) no . .
C112 C130 3.319(6) no . .
C113 C116 2.709(7) no . .
C114 C117 2.795(9) no . .
C115 C118 2.765(9) no . .
C117 C120 3.319(8) no . .
C117 C135 3.243(9) no . .
C117 C136 3.426(8) no . .
C118 C135 3.174(9) no . .
C119 C122 2.751(7) no . .
C119 C136 3.261(7) no . .
C119 C140 3.515(8) no . .
C120 C123 2.865(6) no . .
C120 C151 3.160(8) no . .
C121 C124 2.759(9) no . .
C121 C136 3.491(7) no . .
C121 C140 3.257(6) no . .
C121 C147 2.952(9) no . .
C121 C157 3.125(6) no . .
C121 C162 3.339(6) no . .
C122 C126 2.992(7) no . .
C122 C146 2.967(10) no . .
C122 C147 2.989(10) no . .
C124 C130 3.132(6) no . .
C125 C128 2.827(6) no . .
C126 C129 2.760(9) no . .
C127 C130 2.741(8) no . .
C127 C132 2.889(7) no . .
C127 C133 3.320(7) no . .
C129 C133 3.238(7) no . .
C129 C134 2.933(8) no . .
C135 C138 2.802(7) no . .
C135 C145 2.974(7) no . .
C135 C151 3.037(7) no . .
C135 C152 3.443(9) no . .
C136 C139 2.761(8) no . .
C136 C151 3.359(8) no . .
C136 C157 3.548(7) no . .
C136 C158 3.479(6) no . .
C137 C140 2.736(6) no . .
C137 C142 3.041(10) no . .
C137 C144 3.024(7) no . .
C139 C142 3.582(8) no . .
C139 C143 2.880(9) no . .
C139 C153 3.250(9) no . .
C140 C145 3.345(6) no . .
C140 C151 3.485(6) no . .
C140 C152 3.425(7) no . .
C140 C153 3.143(10) no . .
C145 C153 2.867(9) no . .
C145 C162 2.953(6) no . .
C146 C152 3.008(6) no . .
C146 C153 3.023(7) no . .
C146 C157 3.507(7) no . .
C149 C151 2.836(9) no . .
C149 C152 2.972(7) no . .
C149 C153 2.960(7) no . .
C152 C158 3.052(8) no . .
C155 C157 2.942(9) no . .
C155 C158 2.927(9) no . .
C157 C160 2.849(7) no . .
C158 C161 2.764(7) no . .
C159 C162 2.751(7) no . .
C159 C164 2.838(7) no . .
C161 C165 2.841(8) no . .
O1 C30 3.529(5) no . 7_576
O56 C139 3.429(6) no . .
O56 C140 3.132(5) no . .
O111 C54 3.252(7) no . .
N38 C5 3.420(7) no . 7_576
N40 C82 3.584(6) no . 2_656
N46 C67 3.539(8) no . 2_666
N46 C90 3.533(7) no . 2_666
N46 C91 2.978(8) no . 2_666
N46 C92 3.123(8) no . 2_666
N46 C94 3.119(10) no . 2_666
N46 C107 3.527(9) no . 2_666
N93 N93 3.381(12) no . 2_656
N93 C115 3.417(9) no . .
N95 C114 3.555(10) no . 2_656
N95 C115 3.567(10) no . 2_656
N99 N99 3.595(6) no . 2_656
N99 C85 3.449(9) no . 2_656
N99 C114 3.522(10) no . 2_656
N101 C12 3.412(6) no . 2_656
N101 C35 3.524(6) no . 2_656
N101 C36 3.150(7) no . 2_656
N101 C37 3.368(7) no . 2_656
N101 C39 3.406(9) no . 2_656
N101 C48 3.361(7) no . 2_656
N148 C60 3.459(10) no . .
N150 C127 3.545(9) no . 6_546
N150 C158 3.384(6) no . 6_556
N150 C159 3.337(7) no . 6_556
N156 C122 3.433(8) no . 6_546
N156 C145 3.476(6) no . 6_546
N156 C146 2.995(6) no . 6_546
N156 C147 3.235(6) no . 6_546
N156 C149 3.159(8) no . 6_546
N156 C162 3.378(7) no . 6_546
C2 C7 3.469(7) no . 7_576
C2 C8 3.471(7) no . 7_576
C3 C8 3.506(7) no . 7_576
C3 C9 3.430(6) no . 7_576
C3 C133 3.567(8) no . .
C4 C9 3.517(8) no . 7_576
C4 C133 3.574(7) no . .
C5 N38 3.420(7) no . 7_576
C5 C12 3.586(6) no . 7_576
C5 C13 3.549(7) no . 7_576
C6 C13 3.501(6) no . 7_576
C6 C14 3.571(7) no . 7_576
C6 C16 3.593(8) no . 7_576
C6 C22 3.545(7) no . 1_565
C7 C2 3.469(7) no . 7_576
C7 C14 3.567(5) no . 7_576
C8 C2 3.471(7) no . 7_576
C8 C3 3.506(7) no . 7_576
C9 C3 3.430(6) no . 7_576
C9 C4 3.517(8) no . 7_576
C9 C134 3.590(8) no . .
C12 N101 3.412(6) no . 2_656
C12 C5 3.586(6) no . 7_576
C13 C5 3.549(7) no . 7_576
C13 C6 3.501(6) no . 7_576
C14 C6 3.571(7) no . 7_576
C14 C7 3.567(5) no . 7_576
C16 C6 3.593(8) no . 7_576
C22 C6 3.545(7) no . 1_545
C23 C161 3.521(13) no . .
C30 O1 3.529(5) no . 7_576
C34 C105 3.593(13) no . 2_666
C35 N101 3.524(6) no . 2_656
C36 N101 3.150(7) no . 2_656
C37 N101 3.368(7) no . 2_656
C39 N101 3.406(9) no . 2_656
C48 N101 3.361(7) no . 2_656
C54 O111 3.252(7) no . .
C55 C116 3.348(9) no . 1_565
C57 C140 3.597(7) no . .
C60 N148 3.459(10) no . .
C61 C77 3.407(7) no . 1_565
C61 C124 3.535(7) no . .
C62 C112 3.547(7) no . .
C63 C118 3.585(6) no . .
C64 C116 3.599(7) no . .
C67 N46 3.539(8) no . 2_646
C68 C116 3.486(7) no . .
C69 C116 3.434(8) no . .
C69 C117 3.405(6) no . .
C77 C61 3.407(7) no . 1_545
C82 N40 3.584(6) no . 2_656
C85 N99 3.449(9) no . 2_656
C90 N46 3.533(7) no . 2_646
C91 N46 2.978(8) no . 2_646
C92 N46 3.123(8) no . 2_646
C94 N46 3.119(10) no . 2_646
C105 C34 3.593(13) no . 2_646
C107 N46 3.527(9) no . 2_646
C112 C62 3.547(7) no . .
C114 N95 3.555(10) no . 2_656
C114 N99 3.522(10) no . 2_656
C115 N93 3.417(9) no . .
C115 N95 3.567(10) no . 2_656
C116 C55 3.348(9) no . 1_545
C116 C64 3.599(7) no . .
C116 C68 3.486(7) no . .
C116 C69 3.434(8) no . .
C117 C69 3.405(6) no . .
C118 C63 3.585(6) no . .
C122 N156 3.433(8) no . 6_556
C124 C61 3.535(7) no . .
C127 N150 3.545(9) no . 6_556
C132 C136 3.567(7) no . 1_565
C132 C137 3.596(8) no . 1_565
C133 C3 3.567(8) no . .
C133 C4 3.574(7) no . .
C134 C9 3.590(8) no . .
C136 C132 3.567(7) no . 1_545
C137 C132 3.596(8) no . 1_545
C139 O56 3.429(6) no . .
C140 O56 3.132(5) no . .
C140 C57 3.597(7) no . .
C145 N156 3.476(6) no . 6_556
C146 N156 2.995(6) no . 6_556
C147 N156 3.235(6) no . 6_556
C149 N156 3.159(8) no . 6_556
C149 C158 3.585(7) no . 6_556
C149 C159 3.542(8) no . 6_556
C158 N150 3.384(6) no . 6_546
C158 C149 3.585(7) no . 6_546
C159 N150 3.337(7) no . 6_546
C159 C149 3.542(8) no . 6_546
C161 C23 3.521(13) no . .
C162 N156 3.378(7) no . 6_556
O1 H4 2.8602 no . .
O1 H16 2.4464 no . .
O56 H59 2.9334 no . .
O56 H71 2.5707 no . .
O111 H114 2.8841 no . .
O111 H130 2.6162 no . .
N38 H12 3.1330 no . .
N44 H30 3.4808 no . .
N46 H52 2.8408 no . .
N53 H49 2.6159 no . .
N53 H51 2.6274 no . .
N93 H67 3.0879 no . .
N99 H84 3.4524 no . .
N99 H85 3.2344 no . .
N101 H103 2.8388 no . .
N108 H104 2.5984 no . .
N108 H106 2.5890 no . .
N148 H122 3.0896 no . .
N148 H126 3.4561 no . .
N154 H139 3.2477 no . .
N154 H140 3.2348 no . .
N156 H14A 3.0444 no . .
N156 H158 2.8743 no . .
N163 H159 2.5936 no . .
N163 H161 2.6408 no . .
C2 H4 2.7982 no . .
C2 H16 2.9280 no . .
C3 H5 3.2497 no . .
C3 H7 3.2558 no . .
C4 H6 3.2580 no . .
C5 H7 3.2641 no . .
C6 H4 3.2670 no . .
C7 H5 3.2617 no . .
C7 H26 3.4957 no . .
C8 H4 3.2768 no . .
C8 H6 3.2428 no . .
C8 H26 3.5229 no . .
C9 H7 2.8881 no . .
C9 H26 3.2200 no . .
C9 H30 3.5220 no . .
C10 H7 3.1442 no . .
C10 H12 3.2866 no . .
C10 H26 2.6455 no . .
C10 H30 2.6692 no . .
C11 H26 3.5495 no . .
C11 H30 3.3140 no . .
C11 H48 2.7912 no . .
C12 H20 2.6205 no . .
C12 H48 2.7229 no . .
C13 H16 2.7465 no . .
C13 H20 2.5977 no . .
C14 H12 3.2316 no . .
C14 H16 3.0392 no . .
C15 H12 2.5943 no . .
C15 H17 3.2554 no . .
C15 H19 3.2831 no . .
C16 H20 3.2389 no . .
C17 H19 3.2215 no . .
C17 H22B 2.9862 no . .
C17 H22C 2.8243 no . .
C17 H23B 2.9091 no . .
C17 H23C 3.5102 no . .
C18 H16 3.2859 no . .
C18 H20 3.2700 no . .
C18 H22A 3.3417 no . .
C18 H22B 2.6069 no . .
C18 H22C 2.7937 no . .
C18 H23A 3.3352 no . .
C18 H23B 2.6512 no . .
C18 H23C 2.6698 no . .
C18 H24A 2.8055 no . .
C18 H24B 3.3900 no . .
C18 H24C 2.6950 no . .
C19 H17 3.2145 no . .
C19 H23C 3.2255 no . .
C19 H24A 2.9976 no . .
C19 H24C 2.6080 no . .
C20 H12 2.6691 no . .
C20 H16 3.2433 no . .
C21 H17 2.6710 no . .
C21 H19 2.7168 no . .
C22 H17 2.6891 no . .
C22 H23A 2.6890 no . .
C22 H23B 2.7379 no . .
C22 H23C 3.3530 no . .
C22 H24A 2.6378 no . .
C22 H24B 2.7154 no . .
C22 H24C 3.3335 no . .
C23 H17 3.1667 no . .
C23 H19 3.5536 no . .
C23 H22A 2.8015 no . .
C23 H22B 3.3507 no . .
C23 H22C 2.6189 no . .
C23 H24A 3.3446 no . .
C23 H24B 2.6295 no . .
C23 H24C 2.7066 no . .
C24 H19 2.5031 no . .
C24 H22A 2.5517 no . .
C24 H22B 2.7854 no . .
C24 H22C 3.3323 no . .
C24 H23A 2.6728 no . .
C24 H23B 3.3502 no . .
C24 H23C 2.6488 no . .
C25 H7 2.5641 no . .
C25 H27 3.2667 no . .
C25 H29 3.2353 no . .
C26 H7 2.6862 no . .
C26 H30 3.2327 no . .
C26 H52 3.1807 no . .
C27 H7 3.0969 no . .
C27 H29 3.2280 no . .
C27 H32B 2.9210 no . .
C27 H32C 2.7973 no . .
C27 H33A 3.4960 no . .
C27 H33C 3.0639 no . .
C27 H52 3.4996 no . .
C28 H7 3.3597 no . .
C28 H26 3.2629 no . .
C28 H30 3.2757 no . .
C28 H32A 3.3835 no . .
C28 H32B 2.6700 no . .
C28 H32C 2.8275 no . .
C28 H33A 2.5878 no . .
C28 H33B 3.3148 no . .
C28 H33C 2.7048 no . .
C28 H34A 3.3292 no . .
C28 H34B 2.8436 no . .
C28 H34C 2.5671 no . .
C29 H7 3.2144 no . .
C29 H27 3.2326 no . .
C29 H33A 3.0598 no . .
C29 H34B 2.8917 no . .
C29 H34C 2.7698 no . .
C30 H7 2.8614 no . .
C30 H26 3.2293 no . .
C31 H27 2.6791 no . .
C31 H29 2.7147 no . .
C32 H27 2.6006 no . .
C32 H33A 3.3599 no . .
C32 H33B 2.7335 no . .
C32 H33C 2.6465 no . .
C32 H34A 2.4441 no . .
C32 H34B 3.2760 no . .
C32 H34C 2.7448 no . .
C33 H27 3.2941 no . .
C33 H29 3.4038 no . .
C33 H32A 2.7819 no . .
C33 H32B 3.3430 no . .
C33 H32C 2.6322 no . .
C33 H34A 2.8207 no . .
C33 H34B 2.5722 no . .
C33 H34C 3.3119 no . .
C34 H29 2.5997 no . .
C34 H32A 2.5194 no . .
C34 H32B 2.6839 no . .
C34 H32C 3.2812 no . .
C34 H33A 2.7652 no . .
C34 H33B 2.6128 no . .
C34 H33C 3.3254 no . .
C35 H12 2.5980 no . .
C35 H30 3.5087 no . .
C35 H48 2.5785 no . .
C36 H12 2.7907 no . .
C36 H48 3.2437 no . .
C37 H12 2.6420 no . .
C41 H26 3.3732 no . .
C41 H48 2.6382 no . .
C41 H52 2.6808 no . .
C42 H52 2.8173 no . .
C43 H30 3.4832 no . .
C45 H52 2.4553 no . .
C47 H26 3.1401 no . .
C47 H49 3.2890 no . .
C47 H51 3.2689 no . .
C48 H12 3.3706 no . .
C48 H20 3.4954 no . .
C48 H52 3.2455 no . .
C49 H51 3.2814 no . .
C49 H54B 2.9374 no . .
C49 H54C 2.6804 no . .
C50 H48 3.2598 no . .
C50 H52 3.2798 no . .
C50 H54A 3.2413 no . .
C50 H54B 2.7741 no . .
C50 H54C 2.6484 no . .
C50 H55A 2.6350 no . .
C50 H55B 2.7344 no . .
C50 H55C 3.2219 no . .
C51 H26 3.5707 no . .
C51 H49 3.2850 no . .
C51 H55A 2.6779 no . .
C51 H55B 2.9070 no . .
C52 H26 2.9221 no . .
C52 H48 3.2421 no . .
C54 H49 2.5222 no . .
C54 H55A 3.1869 no . .
C54 H55B 3.0758 no . .
C54 H55C 2.5013 no . .
C55 H51 2.5207 no . .
C55 H54A 2.5158 no . .
C55 H54B 3.0599 no . .
C55 H54C 3.1950 no . .
C57 H59 2.8490 no . .
C57 H71 2.9208 no . .
C58 H60 3.2390 no . .
C58 H62 3.2821 no . .
C59 H61 3.2472 no . .
C60 H62 3.2788 no . .
C61 H59 3.2571 no . .
C62 H60 3.2722 no . .
C62 H81 3.4879 no . .
C63 H59 3.2875 no . .
C63 H61 3.2519 no . .
C63 H81 3.3413 no . .
C64 H62 2.9012 no . .
C64 H81 3.0681 no . .
C65 H62 3.1556 no . .
C65 H67 3.2871 no . .
C65 H81 2.6254 no . .
C65 H85 2.6881 no . .
C66 H81 3.5952 no . .
C66 H85 3.2760 no . .
C66 H107 2.9444 no . .
C67 H75 2.6883 no . .
C67 H107 2.8445 no . .
C68 H71 2.6865 no . .
C68 H75 2.6202 no . .
C69 H67 3.2342 no . .
C69 H71 2.9673 no . .
C70 H67 2.5828 no . .
C70 H72 3.2576 no . .
C70 H74 3.2584 no . .
C71 H75 3.2423 no . .
C72 H74 3.2267 no . .
C72 H77B 3.2212 no . .
C72 H77C 2.7087 no . .
C72 H78A 3.2523 no . .
C72 H78C 2.9114 no . .
C73 H71 3.2787 no . .
C73 H75 3.2641 no . .
C73 H77A 3.3632 no . .
C73 H77B 2.7006 no . .
C73 H77C 2.7049 no . .
C73 H78A 2.6075 no . .
C73 H78B 3.3455 no . .
C73 H78C 2.7718 no . .
C73 H79A 3.3586 no . .
C73 H79B 2.8856 no . .
C73 H79C 2.6092 no . .
C74 H72 3.2242 no . .
C74 H78A 3.3715 no . .
C74 H79B 3.0070 no . .
C74 H79C 2.6084 no . .
C75 H67 2.6789 no . .
C75 H71 3.2428 no . .
C76 H72 2.6694 no . .
C76 H74 2.7215 no . .
C77 H72 2.7871 no . .
C77 H78A 3.3338 no . .
C77 H78B 2.7574 no . .
C77 H78C 2.5895 no . .
C77 H79A 2.4990 no . .
C77 H79B 3.2967 no . .
C77 H79C 2.8117 no . .
C78 H72 2.9782 no . .
C78 H77A 2.6775 no . .
C78 H77B 3.3409 no . .
C78 H77C 2.6637 no . .
C78 H79A 2.8132 no . .
C78 H79B 2.5428 no . .
C78 H79C 3.3174 no . .
C79 H74 2.5153 no . .
C79 H77A 2.6236 no . .
C79 H77B 2.6715 no . .
C79 H77C 3.3200 no . .
C79 H78A 2.7828 no . .
C79 H78B 2.5716 no . .
C79 H78C 3.3231 no . .
C80 H62 2.6185 no . .
C80 H82 3.2503 no . .
C80 H84 3.2615 no . .
C81 H62 2.8331 no . .
C81 H85 3.2367 no . .
C81 H103 3.1168 no . .
C82 H62 3.2592 no . .
C82 H84 3.2352 no . .
C82 H87A 3.5945 no . .
C82 H87B 3.1700 no . .
C82 H88A 2.5746 no . .
C82 H88B 3.0774 no . .
C82 H103 3.4198 no . .
C83 H62 3.4798 no . .
C83 H81 3.2509 no . .
C83 H85 3.2765 no . .
C83 H87A 2.5959 no . .
C83 H87B 2.7050 no . .
C83 H87C 3.3279 no . .
C83 H88A 2.6480 no . .
C83 H88B 2.7795 no . .
C83 H88C 3.3567 no . .
C83 H89A 2.6668 no . .
C83 H89B 2.8028 no . .
C83 H89C 3.3728 no . .
C84 H62 3.2945 no . .
C84 H82 3.2342 no . .
C84 H87A 2.9561 no . .
C84 H89A 2.9389 no . .
C84 H89B 2.7899 no . .
C85 H62 2.8788 no . .
C85 H81 3.2349 no . .
C86 H82 2.6974 no . .
C86 H84 2.6999 no . .
C87 H82 3.4065 no . .
C87 H84 3.2778 no . .
C87 H88A 2.6960 no . .
C87 H88B 3.3155 no . .
C87 H88C 2.5871 no . .
C87 H89A 3.3287 no . .
C87 H89B 2.5834 no . .
C87 H89C 2.7514 no . .
C88 H82 2.5628 no . .
C88 H87A 3.3082 no . .
C88 H87B 2.6093 no . .
C88 H87C 2.6937 no . .
C88 H89A 2.7256 no . .
C88 H89B 3.2754 no . .
C88 H89C 2.5212 no . .
C89 H84 2.6370 no . .
C89 H87A 2.7360 no . .
C89 H87B 3.3277 no . .
C89 H87C 2.6058 no . .
C89 H88A 3.2898 no . .
C89 H88B 2.5772 no . .
C89 H88C 2.6501 no . .
C90 H67 2.5918 no . .
C90 H85 3.3475 no . .
C90 H107 2.6428 no . .
C91 H67 2.7706 no . .
C91 H107 3.1859 no . .
C92 H67 2.6323 no . .
C96 H81 3.5873 no . .
C96 H103 2.6971 no . .
C96 H107 2.6563 no . .
C97 H103 2.8556 no . .
C98 H85 3.2302 no . .
C100 H103 2.5184 no . .
C102 H81 3.4113 no . .
C102 H104 3.2628 no . .
C102 H106 3.2845 no . .
C103 H81 3.1384 no . .
C103 H107 3.2757 no . .
C104 H10A 2.7309 no . .
C104 H10B 2.8647 no . .
C104 H106 3.2457 no . .
C105 H10A 2.6253 no . .
C105 H10B 2.6866 no . .
C105 H10C 3.1903 no . .
C105 H11A 2.7648 no . .
C105 H11B 2.6142 no . .
C105 H11C 3.2300 no . .
C105 H103 3.2778 no . .
C105 H107 3.2597 no . .
C106 H11A 2.8819 no . .
C106 H11B 2.6151 no . .
C106 H104 3.2425 no . .
C107 H67 3.3624 no . .
C107 H103 3.2801 no . .
C109 H11A 3.0445 no . .
C109 H11B 3.1632 no . .
C109 H11C 2.5139 no . .
C109 H104 2.5310 no . .
C110 H10A 3.1358 no . .
C110 H10B 3.0940 no . .
C110 H10C 2.4667 no . .
C110 H106 2.4403 no . .
C112 H114 2.7971 no . .
C112 H130 2.9307 no . .
C113 H115 3.2126 no . .
C113 H117 3.2473 no . .
C114 H116 3.2258 no . .
C115 H117 3.2761 no . .
C116 H114 3.2396 no . .
C117 H115 3.2712 no . .
C117 H136 3.4655 no . .
C118 H114 3.2791 no . .
C118 H116 3.2322 no . .
C118 H136 3.4904 no . .
C119 H117 2.8837 no . .
C119 H136 3.1671 no . .
C120 H117 3.1639 no . .
C120 H122 3.2892 no . .
C120 H136 2.6552 no . .
C120 H140 2.6632 no . .
C121 H140 3.2041 no . .
C121 H162 2.9880 no . .
C122 H126 2.7801 no . .
C122 H162 2.9903 no . .
C123 H126 2.6444 no . .
C123 H130 2.6636 no . .
C124 H122 3.2160 no . .
C124 H130 2.9312 no . .
C125 H122 2.6171 no . .
C125 H127 3.2616 no . .
C125 H129 3.2642 no . .
C126 H122 2.7226 no . .
C126 H130 3.2339 no . .
C127 H13A 2.9339 no . .
C127 H13B 2.6794 no . .
C127 H13D 3.1501 no . .
C127 H13E 3.5748 no . .
C127 H129 3.2291 no . .
C128 H13A 2.6958 no . .
C128 H13B 2.7187 no . .
C128 H13C 3.3550 no . .
C128 H13D 2.6991 no . .
C128 H13E 2.5901 no . .
C128 H13F 3.3170 no . .
C128 H13G 2.7526 no . .
C128 H13H 2.7102 no . .
C128 H13I 3.3737 no . .
C128 H126 3.2754 no . .
C128 H130 3.2814 no . .
C129 H13E 2.9377 no . .
C129 H13G 2.7024 no . .
C129 H13H 3.0293 no . .
C129 H127 3.2270 no . .
C130 H126 3.2345 no . .
C131 H127 2.6893 no . .
C131 H129 2.6861 no . .
C132 H13D 2.6030 no . .
C132 H13E 3.3148 no . .
C132 H13F 2.6996 no . .
C132 H13G 3.3133 no . .
C132 H13H 2.6944 no . .
C132 H13I 2.6012 no . .
C132 H127 2.5429 no . .
C133 H13A 3.3206 no . .
C133 H13B 2.6169 no . .
C133 H13C 2.6731 no . .
C133 H13G 2.6722 no . .
C133 H13H 3.3589 no . .
C133 H13I 2.7296 no . .
C133 H127 3.3961 no . .
C133 H129 3.2717 no . .
C134 H13A 2.6788 no . .
C134 H13B 3.3197 no . .
C134 H13C 2.6042 no . .
C134 H13D 3.3564 no . .
C134 H13E 2.7687 no . .
C134 H13F 2.6360 no . .
C134 H129 2.6216 no . .
C135 H117 2.6735 no . .
C135 H137 3.2534 no . .
C135 H139 3.2541 no . .
C136 H117 2.7782 no . .
C136 H140 3.2412 no . .
C136 H158 3.1257 no . .
C137 H14A 3.3170 no . .
C137 H14C 2.7335 no . .
C137 H14H 3.2299 no . .
C137 H14I 2.7591 no . .
C137 H117 3.3809 no . .
C137 H139 3.2182 no . .
C137 H158 3.2008 no . .
C138 H14A 2.7007 no . .
C138 H14B 3.3602 no . .
C138 H14C 2.6766 no . .
C138 H14D 3.3748 no . .
C138 H14E 2.7882 no . .
C138 H14F 2.6816 no . .
C138 H14G 3.3640 no . .
C138 H14H 2.6802 no . .
C138 H14I 2.7215 no . .
C138 H136 3.2625 no . .
C138 H140 3.2744 no . .
C139 H14A 3.4872 no . .
C139 H14E 2.8607 no . .
C139 H14F 2.7094 no . .
C139 H14H 3.5527 no . .
C139 H137 3.2151 no . .
C140 H117 3.1485 no . .
C140 H136 3.2396 no . .
C141 H137 2.6401 no . .
C141 H139 2.7275 no . .
C142 H14D 2.7196 no . .
C142 H14E 2.6128 no . .
C142 H14F 3.3391 no . .
C142 H14G 2.7201 no . .
C142 H14H 3.3581 no . .
C142 H14I 2.6499 no . .
C142 H137 2.8923 no . .
C143 H14A 2.6909 no . .
C143 H14B 2.6646 no . .
C143 H14C 3.3317 no . .
C143 H14G 2.5919 no . .
C143 H14H 2.6886 no . .
C143 H14I 3.3022 no . .
C143 H139 2.5100 no . .
C144 H14A 3.3551 no . .
C144 H14B 2.6834 no . .
C144 H14C 2.6946 no . .
C144 H14D 2.5638 no . .
C144 H14E 3.3056 no . .
C144 H14F 2.7030 no . .
C144 H137 2.8053 no . .
C145 H122 2.5765 no . .
C145 H140 3.3056 no . .
C145 H162 2.6352 no . .
C146 H122 2.7016 no . .
C146 H162 3.1810 no . .
C147 H122 2.5998 no . .
C151 H158 2.6909 no . .
C151 H162 2.6395 no . .
C152 H158 2.8466 no . .
C153 H139 3.4139 no . .
C153 H140 3.2117 no . .
C155 H14A 3.1009 no . .
C155 H158 2.5176 no . .
C157 H136 3.4352 no . .
C157 H159 3.2664 no . .
C157 H161 3.2775 no . .
C158 H136 3.2414 no . .
C158 H162 3.2653 no . .
C159 H16A 2.7608 no . .
C159 H16B 2.8140 no . .
C159 H161 3.2659 no . .
C160 H16A 2.6350 no . .
C160 H16B 2.7022 no . .
C160 H16C 3.2168 no . .
C160 H16D 2.6482 no . .
C160 H16E 2.7082 no . .
C160 H16F 3.2267 no . .
C160 H158 3.2513 no . .
C160 H162 3.2851 no . .
C161 H16D 2.7057 no . .
C161 H16E 2.8529 no . .
C161 H159 3.2672 no . .
C162 H122 3.5522 no . .
C162 H158 3.2676 no . .
C164 H16D 3.1468 no . .
C164 H16E 3.0130 no . .
C164 H16F 2.4689 no . .
C164 H159 2.5118 no . .
C165 H16A 3.0773 no . .
C165 H16B 3.0943 no . .
C165 H16C 2.4530 no . .
C165 H161 2.5186 no . .
H4 H5 2.3737 no . .
H5 H6 2.3177 no . .
H6 H7 2.3165 no . .
H7 H26 3.0964 no . .
H7 H30 3.3701 no . .
H10A H11C 3.1699 no . .
H10A H104 2.2313 no . .
H10B H11A 3.4104 no . .
H10B H11C 3.1939 no . .
H10B H104 2.4451 no . .
H10C H11A 3.0516 no . .
H10C H11B 3.2109 no . .
H10C H11C 2.1156 no . .
H10C H104 3.5012 no . .
H11A H106 2.4159 no . .
H11B H106 2.0771 no . .
H11C H106 3.4007 no . .
H12 H20 2.2823 no . .
H12 H48 2.5595 no . .
H13A H13D 3.4996 no . .
H13A H13F 3.5996 no . .
H13A H13G 3.5868 no . .
H13A H13H 2.5404 no . .
H13A H13I 2.9107 no . .
H13A H127 2.6151 no . .
H13B H13D 2.3730 no . .
H13B H13E 3.4940 no . .
H13B H13F 2.9595 no . .
H13B H13H 3.6000 no . .
H13B H13I 3.4940 no . .
H13B H127 2.0738 no . .
H13C H13D 2.8989 no . .
H13C H13E 3.5834 no . .
H13C H13F 2.5376 no . .
H13C H13G 3.4853 no . .
H13C H13H 2.9392 no . .
H13C H13I 2.3601 no . .
H13C H127 3.4813 no . .
H13D H13G 3.5979 no . .
H13D H13I 3.5772 no . .
H13D H127 3.0494 no . .
H13E H13G 2.5691 no . .
H13E H13I 3.1230 no . .
H13E H129 2.8293 no . .
H13F H13G 2.8409 no . .
H13F H13H 3.5564 no . .
H13F H13I 2.4886 no . .
H13G H129 2.1090 no . .
H13H H129 2.7944 no . .
H13I H129 3.5402 no . .
H14A H14D 3.0511 no . .
H14A H14E 2.4451 no . .
H14A H14F 3.5569 no . .
H14A H14I 3.5557 no . .
H14A H137 3.3633 no . .
H14B H14D 2.5310 no . .
H14B H14E 2.8552 no . .
H14B H14F 3.5870 no . .
H14B H14G 2.5310 no . .
H14B H14H 3.5971 no . .
H14B H14I 2.9059 no . .
H14C H14D 3.5913 no . .
H14C H14E 3.5237 no . .
H14C H14G 3.0257 no . .
H14C H14H 3.5726 no . .
H14C H14I 2.4676 no . .
H14C H137 2.3382 no . .
H14C H158 3.4952 no . .
H14D H14G 2.3176 no . .
H14D H14H 2.8880 no . .
H14D H14I 3.4520 no . .
H14D H139 3.4732 no . .
H14E H14G 3.4658 no . .
H14E H139 2.3794 no . .
H14F H14G 2.9489 no . .
H14F H14H 2.5710 no . .
H14F H139 2.1874 no . .
H14H H137 3.1742 no . .
H14I H137 2.2620 no . .
H16 H17 2.3090 no . .
H16A H16E 3.3915 no . .
H16A H16F 3.1730 no . .
H16A H159 2.3389 no . .
H16B H16D 3.5812 no . .
H16B H16F 3.1020 no . .
H16B H159 2.2986 no . .
H16C H16D 3.2143 no . .
H16C H16E 3.0174 no . .
H16C H16F 2.0837 no . .
H16C H159 3.4871 no . .
H16D H161 2.2082 no . .
H16E H161 2.4200 no . .
H16F H161 3.4867 no . .
H17 H22B 2.8029 no . .
H17 H22C 2.2533 no . .
H17 H23B 2.6969 no . .
H19 H20 2.3277 no . .
H19 H23C 3.2518 no . .
H19 H24A 2.5927 no . .
H19 H24B 3.4326 no . .
H19 H24C 2.0012 no . .
H20 H48 2.8195 no . .
H20 H49 3.1960 no . .
H22A H23A 2.6239 no . .
H22A H23B 3.1688 no . .
H22A H24A 2.7150 no . .
H22A H24B 2.4213 no . .
H22A H24C 3.4860 no . .
H22B H23B 3.5649 no . .
H22B H24A 2.5861 no . .
H22B H24B 3.1721 no . .
H22C H23A 2.8226 no . .
H22C H23B 2.4809 no . .
H22C H23C 3.5391 no . .
H22C H24A 3.5813 no . .
H22C H24B 3.5323 no . .
H23A H24A 3.5488 no . .
H23A H24B 2.4387 no . .
H23A H24C 3.0118 no . .
H23B H24B 3.5449 no . .
H23B H24C 3.5931 no . .
H23C H24A 3.5666 no . .
H23C H24B 2.8636 no . .
H23C H24C 2.4954 no . .
H26 H27 2.3209 no . .
H26 H52 2.8565 no . .
H27 H32A 3.5532 no . .
H27 H32B 2.6451 no . .
H27 H32C 2.1943 no . .
H27 H33C 2.9100 no . .
H27 H52 3.4106 no . .
H29 H30 2.3060 no . .
H29 H33A 3.0155 no . .
H29 H34A 3.5714 no . .
H29 H34B 2.3189 no . .
H29 H34C 2.4712 no . .
H32A H33B 2.6487 no . .
H32A H33C 3.0310 no . .
H32A H34A 2.1476 no . .
H32A H34B 3.3562 no . .
H32A H34C 2.9630 no . .
H32B H33C 3.5023 no . .
H32B H34A 2.7693 no . .
H32B H34C 2.6446 no . .
H32C H33A 3.5264 no . .
H32C H33B 2.9332 no . .
H32C H33C 2.3939 no . .
H32C H34A 3.3393 no . .
H33A H34A 3.2702 no . .
H33A H34B 2.5088 no . .
H33A H34C 3.5433 no . .
H33B H34A 2.6107 no . .
H33B H34B 2.6672 no . .
H33B H34C 3.5528 no . .
H33C H34B 3.5151 no . .
H48 H49 2.2786 no . .
H49 H54A 3.4888 no . .
H49 H54B 2.4739 no . .
H49 H54C 2.1907 no . .
H51 H52 2.2758 no . .
H51 H55A 2.1843 no . .
H51 H55B 2.4622 no . .
H51 H55C 3.4862 no . .
H54A H55A 3.2201 no . .
H54A H55B 3.1454 no . .
H54A H55C 2.1306 no . .
H54B H55B 3.3763 no . .
H54B H55C 3.1002 no . .
H54C H55C 3.2323 no . .
H59 H60 2.3405 no . .
H60 H61 2.3017 no . .
H61 H62 2.3556 no . .
H62 H81 3.2507 no . .
H62 H85 3.3282 no . .
H67 H75 2.3385 no . .
H67 H107 2.5994 no . .
H71 H72 2.3163 no . .
H72 H77B 3.1652 no . .
H72 H77C 2.2139 no . .
H72 H78A 3.3123 no . .
H72 H78C 2.5132 no . .
H74 H75 2.3152 no . .
H74 H78A 3.5094 no . .
H74 H79A 3.4680 no . .
H74 H79B 2.4885 no . .
H74 H79C 2.1068 no . .
H75 H106 3.4043 no . .
H75 H107 2.9982 no . .
H77A H78B 2.5855 no . .
H77A H78C 2.8363 no . .
H77A H79A 2.2862 no . .
H77A H79B 3.4225 no . .
H77A H79C 3.1193 no . .
H77B H78C 3.5031 no . .
H77B H79A 2.7276 no . .
H77B H79C 2.6704 no . .
H77C H78A 3.5131 no . .
H77C H78B 3.0641 no . .
H77C H78C 2.3911 no . .
H77C H79A 3.4232 no . .
H78A H79A 3.2943 no . .
H78A H79B 2.5118 no . .
H78A H79C 3.5574 no . .
H78B H79A 2.5736 no . .
H78B H79B 2.5826 no . .
H78B H79C 3.5216 no . .
H78C H79B 3.4937 no . .
H81 H82 2.2944 no . .
H81 H103 2.8956 no . .
H82 H87B 3.0601 no . .
H82 H88A 1.9684 no . .
H82 H88B 2.7928 no . .
H82 H88C 3.4513 no . .
H82 H103 3.4039 no . .
H84 H85 2.3284 no . .
H84 H87A 2.8294 no . .
H84 H89A 2.6993 no . .
H84 H89B 2.2078 no . .
H84 H89C 3.5848 no . .
H87A H88A 3.5526 no . .
H87A H88C 3.5113 no . .
H87A H89A 3.5652 no . .
H87A H89B 2.4796 no . .
H87A H89C 3.1630 no . .
H87B H88A 2.4751 no . .
H87B H88B 3.5393 no . .
H87B H88C 2.7828 no . .
H87B H89B 3.5200 no . .
H87B H89C 3.5857 no . .
H87C H88A 3.0691 no . .
H87C H88B 3.5521 no . .
H87C H88C 2.4494 no . .
H87C H89A 3.5452 no . .
H87C H89B 2.7226 no . .
H87C H89C 2.5195 no . .
H88A H89A 3.5802 no . .
H88A H89C 3.4582 no . .
H88B H89A 2.5090 no . .
H88B H89B 3.5162 no . .
H88B H89C 2.6887 no . .
H88C H89A 3.0993 no . .
H88C H89B 3.4729 no . .
H88C H89C 2.3685 no . .
H103 H104 2.2750 no . .
H106 H107 2.2723 no . .
H114 H115 2.3155 no . .
H115 H116 2.3186 no . .
H116 H117 2.3418 no . .
H117 H136 3.0159 no . .
H117 H140 3.5985 no . .
H122 H126 2.3860 no . .
H122 H162 2.7535 no . .
H126 H127 2.3228 no . .
H129 H130 2.3363 no . .
H136 H137 2.3210 no . .
H136 H158 3.0536 no . .
H137 H158 3.1562 no . .
H139 H140 2.3472 no . .
H158 H159 2.2713 no . .
H161 H162 2.2800 no . .
O1 H7 3.4723 no . 7_576
O1 H13E 2.7894 no . .
O1 H30 3.0786 no . 7_576
O1 H129 3.5011 no . .
O56 H139 3.2272 no . .
O56 H140 2.7020 no . .
O111 H19 3.2141 no . .
O111 H49 3.0915 no . .
O111 H54B 2.9488 no . .
O111 H54C 2.7104 no . .
N38 H5 2.5494 no . 7_576
N38 H10B 3.3192 no . 2_656
N38 H16C 3.0049 no . 7_566
N38 H32A 3.3029 no . 1_545
N38 H33B 3.4714 no . 1_545
N38 H34A 3.1113 no . 1_545
N38 H104 3.3567 no . 2_656
N40 H79C 3.0302 no . 2_666
N40 H82 2.8864 no . 2_656
N40 H87B 3.4636 no . 2_656
N40 H88A 3.2863 no . 2_656
N40 H103 2.8269 no . 2_656
N40 H104 3.3258 no . 2_656
N46 H67 2.6732 no . 2_666
N46 H75 3.3862 no . 2_666
N46 H87C 3.5799 no . 2_656
N46 H88C 3.0025 no . 2_656
N46 H107 2.6234 no . 2_666
N53 H13H 3.2492 no . .
N53 H89A 2.8586 no . .
N93 H88C 3.0422 no . 1_545
N93 H89C 2.8554 no . 1_545
N93 H115 2.6399 no . .
N93 H116 3.1895 no . .
N95 H24A 3.5822 no . 2_656
N95 H32B 3.5814 no . 2_646
N95 H51 3.2863 no . 2_646
N95 H52 2.9338 no . 2_646
N95 H114 3.2945 no . 2_656
N95 H115 3.3193 no . 2_656
N99 H84 3.0835 no . 2_656
N99 H85 2.7067 no . 2_656
N99 H114 2.6300 no . 2_656
N101 H12 2.5769 no . 2_656
N101 H20 2.9917 no . 2_656
N101 H32A 2.9680 no . 2_646
N101 H32C 3.5760 no . 2_646
N101 H48 2.4803 no . 2_656
N108 H34A 3.2550 no . 2_646
N108 H34C 3.3545 no . 2_646
N148 H14B 3.0494 no . 1_565
N148 H14G 3.4490 no . 1_565
N148 H16A 3.4388 no . 6_556
N148 H60 2.5878 no . .
N150 H13B 2.9478 no . 6_546
N150 H13D 2.7934 no . 6_546
N150 H14C 3.1689 no . 6_556
N150 H127 2.9221 no . 6_546
N150 H158 2.7868 no . 6_556
N150 H159 2.6995 no . 6_556
N156 H122 2.5804 no . 6_546
N156 H162 2.4834 no . 6_546
C2 H7 3.5887 no . 7_576
C2 H13E 2.9051 no . .
C2 H13G 3.0048 no . .
C2 H129 3.4776 no . .
C3 H13E 3.0793 no . .
C3 H13F 3.1787 no . .
C3 H13G 3.2045 no . .
C4 H13E 3.2323 no . .
C4 H13F 3.0029 no . .
C4 H30 3.3990 no . 7_576
C5 H13F 3.4431 no . .
C5 H16B 3.5199 no . 1_565
C5 H33B 3.5496 no . 7_586
C6 H16 3.0129 no . 7_576
C6 H22A 3.5227 no . 1_565
C6 H22B 3.2550 no . 1_565
C6 H22C 3.2757 no . 1_565
C6 H33B 3.4200 no . 7_586
C7 H16 3.0672 no . 7_576
C7 H22A 3.5702 no . 1_565
C7 H22B 3.2108 no . 1_565
C8 H13G 3.1261 no . .
C8 H13I 3.3336 no . .
C9 H13G 2.8243 no . .
C9 H13I 3.5182 no . .
C10 H4 3.5480 no . 7_576
C10 H13G 3.4027 no . .
C12 H5 3.4901 no . 7_576
C13 H13G 3.3748 no . .
C13 H129 3.2558 no . .
C14 H13G 2.7853 no . .
C14 H129 3.3452 no . .
C15 H129 3.1732 no . .
C16 H6 3.1858 no . 7_576
C16 H33C 3.3491 no . 1_545
C17 H33C 3.2066 no . 1_545
C18 H33C 3.3847 no . 1_545
C18 H130 3.3106 no . .
C19 H32C 3.1641 no . 1_545
C19 H130 2.8069 no . .
C20 H32C 3.3813 no . 1_545
C20 H129 3.2282 no . .
C20 H130 2.9816 no . .
C22 H6 3.3879 no . 1_545
C22 H13C 3.4947 no . 1_545
C22 H13I 3.3117 no . 1_545
C24 H13C 3.5261 no . 1_545
C24 H27 3.3897 no . 1_545
C26 H13I 3.4923 no . .
C26 H22B 3.3955 no . 1_565
C26 H24A 3.5867 no . 1_565
C27 H22B 3.1400 no . 1_565
C27 H24A 3.2439 no . 1_565
C30 H4 3.5551 no . 7_576
C33 H6 3.2912 no . 7_586
C34 H11A 3.3561 no . 2_666
C34 H16F 2.9523 no . 7_576
C37 H5 3.1273 no . 7_576
C37 H104 3.4963 no . 2_656
C39 H87B 3.5723 no . 2_656
C39 H103 3.0309 no . 2_656
C39 H104 3.4649 no . 2_656
C41 H87B 3.3352 no . 2_656
C45 H87B 3.5103 no . 2_656
C45 H88C 3.5004 no . 2_656
C45 H107 3.2763 no . 2_666
C47 H87B 3.1023 no . 2_656
C47 H87C 3.4021 no . 2_656
C48 H87A 3.5349 no . 2_656
C48 H87B 3.2340 no . 2_656
C49 H13H 3.1928 no . .
C50 H13H 2.8885 no . .
C50 H89A 3.2883 no . .
C51 H13H 3.1533 no . .
C51 H87C 3.5784 no . 2_656
C52 H87C 3.3364 no . 2_656
C54 H61 3.3967 no . .
C54 H89A 3.0535 no . .
C55 H13A 3.5883 no . .
C55 H89A 3.1904 no . .
C55 H116 2.8543 no . 1_565
C55 H117 3.4897 no . 1_565
C57 H117 3.4637 no . .
C57 H140 3.1520 no . .
C58 H140 3.2657 no . .
C59 H140 2.9411 no . .
C60 H14G 3.2873 no . 1_565
C60 H77A 3.4521 no . 1_565
C60 H77C 3.5345 no . 1_565
C61 H14G 3.3562 no . 1_565
C61 H54A 3.5865 no . .
C61 H77A 3.2117 no . 1_565
C61 H77B 3.3417 no . 1_565
C61 H77C 3.1001 no . 1_565
C62 H77A 3.3427 no . 1_565
C62 H77B 3.2470 no . 1_565
C66 H115 3.5383 no . .
C67 H116 3.2725 no . .
C68 H116 3.1755 no . .
C69 H116 3.4954 no . .
C69 H117 3.4775 no . .
C71 H117 3.5885 no . .
C72 H14F 3.3761 no . .
C72 H14H 3.1037 no . .
C73 H88B 3.5696 no . 1_545
C74 H88A 3.2650 no . 1_545
C74 H88B 3.5642 no . 1_545
C75 H88A 3.5516 no . 1_545
C77 H61 3.4248 no . 1_545
C77 H82 3.5730 no . 1_545
C78 H11C 3.4372 no . 3_667
C79 H82 3.4897 no . 1_545
C81 H77B 3.2411 no . 1_565
C82 H77B 2.9846 no . 1_565
C82 H79C 3.5649 no . 1_565
C85 H114 3.4482 no . .
C87 H89B 3.1617 no . 2_656
C89 H54B 3.4363 no . .
C89 H55B 3.2521 no . .
C89 H87A 3.4454 no . 2_656
C89 H89B 3.1620 no . 2_656
C92 H88C 3.4613 no . 1_545
C92 H115 2.9419 no . .
C94 H52 3.3528 no . 2_646
C94 H115 3.4981 no . 2_656
C96 H32B 3.5237 no . 2_646
C98 H114 3.2534 no . 2_656
C100 H32A 3.1943 no . 2_646
C100 H48 3.3067 no . 2_656
C102 H32A 3.5082 no . 2_646
C102 H32B 3.1705 no . 2_646
C103 H32A 3.4378 no . 2_646
C104 H34A 3.3584 no . 2_646
C105 H34A 3.0750 no . 2_646
C105 H34C 3.1914 no . 2_646
C106 H32B 3.5449 no . 2_646
C106 H34A 3.5034 no . 2_646
C106 H34C 3.0436 no . 2_646
C107 H32B 3.1068 no . 2_646
C110 H34C 3.4284 no . 2_646
C110 H78C 3.4131 no . 3_667
C112 H19 3.3666 no . .
C112 H24C 3.1856 no . .
C112 H62 3.5392 no . .
C113 H24C 3.0545 no . .
C114 H24C 3.5533 no . .
C114 H85 3.0657 no . .
C115 H85 3.3933 no . .
C116 H55A 3.0187 no . 1_545
C116 H55B 2.9587 no . 1_545
C116 H55C 3.5530 no . 1_545
C117 H55A 3.1845 no . 1_545
C117 H71 3.4079 no . .
C118 H24C 3.3143 no . .
C119 H23C 3.3802 no . .
C119 H24C 3.5717 no . .
C122 H23C 3.5507 no . .
C122 H60 3.5302 no . .
C123 H23C 3.1445 no . .
C124 H23C 3.0622 no . .
C124 H24C 3.5156 no . .
C125 H54C 3.2008 no . .
C126 H14I 2.9874 no . 1_565
C126 H54C 3.4210 no . .
C127 H14C 3.4590 no . 1_565
C127 H14I 3.0444 no . 1_565
C127 H54C 3.4240 no . .
C127 H137 3.2110 no . 1_565
C128 H54C 3.2174 no . .
C129 H54C 2.9664 no . .
C130 H23C 3.5195 no . .
C130 H54C 2.9734 no . .
C132 H22A 3.5135 no . 1_565
C132 H24B 3.3565 no . 1_565
C132 H136 2.9096 no . 1_565
C132 H137 2.9460 no . 1_565
C132 H159 3.4039 no . 1_565
C133 H4 3.5699 no . .
C133 H16B 3.2191 no . 1_565
C133 H159 3.4461 no . 1_565
C134 H22A 3.3485 no . 1_565
C134 H26 3.1966 no . .
C136 H13A 3.1454 no . 1_545
C136 H13B 3.3172 no . 1_545
C137 H13A 3.1415 no . 1_545
C137 H13B 3.1686 no . 1_545
C137 H127 3.3604 no . 1_545
C139 H71 3.3676 no . .
C140 H59 3.3250 no . .
C142 H127 3.5835 no . 1_545
C143 H11C 3.0481 no . 3_667
C143 H72 3.3728 no . .
C143 H78C 3.5579 no . .
C144 H60 3.5720 no . 1_545
C144 H61 3.2353 no . 1_545
C144 H72 3.1461 no . .
C144 H77C 3.3135 no . .
C144 H126 3.2466 no . 1_545
C147 H60 3.1161 no . .
C149 H158 3.0901 no . 6_556
C149 H159 3.0352 no . 6_556
C155 H122 3.5152 no . 6_546
C155 H162 3.4570 no . 6_546
C158 H13B 3.2252 no . 1_545
C158 H23A 3.5554 no . .
C159 H13B 3.2388 no . 1_545
C159 H13C 3.4515 no . 1_545
C159 H23A 3.3277 no . .
C160 H23A 3.2192 no . .
C160 H23B 3.3771 no . .
C161 H14A 3.3647 no . 6_556
C161 H14B 3.4163 no . 6_556
C161 H23A 3.2178 no . .
C161 H23B 3.0348 no . .
C162 H14A 3.3123 no . 6_556
C162 H14B 3.5069 no . 6_556
C162 H23A 3.4013 no . .
C162 H23B 3.5551 no . .
C164 H5 3.5681 no . 1_545
C164 H13F 3.5353 no . 1_545
C165 H10B 3.5191 no . 8_464
C165 H34A 3.5964 no . 7_576
C165 H34B 2.8857 no . 7_576
H4 C10 3.5480 no . 7_576
H4 C30 3.5551 no . 7_576
H4 C133 3.5699 no . .
H4 H13E 3.1341 no . .
H4 H13F 3.1462 no . .
H4 H30 2.7124 no . 7_576
H5 N38 2.5494 no . 7_576
H5 C12 3.4901 no . 7_576
H5 C37 3.1273 no . 7_576
H5 C164 3.5681 no . 1_565
H5 H12 3.5519 no . 7_576
H5 H16B 3.2033 no . 1_565
H5 H16C 3.0368 no . 1_565
H5 H33B 2.9908 no . 7_586
H6 C16 3.1858 no . 7_576
H6 C22 3.3879 no . 1_565
H6 C33 3.2912 no . 7_586
H6 H16 2.7104 no . 7_576
H6 H22B 3.0479 no . 1_565
H6 H22C 2.9823 no . 1_565
H6 H33A 3.3425 no . 7_586
H6 H33B 2.7026 no . 7_586
H6 H33C 3.3217 no . 7_586
H7 O1 3.4723 no . 7_576
H7 C2 3.5887 no . 7_576
H7 H16 2.8362 no . 7_576
H7 H22B 2.9710 no . 1_565
H10A H78B 3.3051 no . 3_667
H10B N38 3.3192 no . 2_656
H10B C165 3.5191 no . 8_565
H10B H16C 3.1263 no . 8_565
H10B H16E 3.3023 no . 8_565
H10B H16F 2.9270 no . 8_565
H10B H34A 3.1144 no . 2_646
H10C H14D 2.9677 no . 3_667
H10C H16E 3.2812 no . 8_565
H10C H78B 3.5206 no . 3_667
H10C H78C 3.2166 no . 3_667
H11A C34 3.3561 no . 2_646
H11A H34A 3.4629 no . 2_646
H11A H34B 3.4111 no . 2_646
H11A H34C 2.7013 no . 2_646
H11B H78A 3.1918 no . 3_667
H11B H78C 3.3376 no . 3_667
H11C C78 3.4372 no . 3_667
H11C C143 3.0481 no . 3_667
H11C H14D 2.8047 no . 3_667
H11C H14E 3.0159 no . 3_667
H11C H14F 2.8071 no . 3_667
H11C H78A 3.4175 no . 3_667
H11C H78C 2.7737 no . 3_667
H12 N101 2.5769 no . 2_656
H12 H5 3.5519 no . 7_576
H12 H32A 3.4283 no . 1_545
H13A C55 3.5883 no . .
H13A C136 3.1454 no . 1_565
H13A C137 3.1415 no . 1_565
H13A H24B 3.1840 no . 1_565
H13A H55A 3.0034 no . .
H13A H55C 3.5695 no . .
H13A H136 2.5665 no . 1_565
H13A H137 2.5390 no . 1_565
H13B N150 2.9478 no . 6_556
H13B C136 3.3172 no . 1_565
H13B C137 3.1686 no . 1_565
H13B C158 3.2252 no . 1_565
H13B C159 3.2388 no . 1_565
H13B H136 2.8178 no . 1_565
H13B H137 2.4843 no . 1_565
H13B H158 2.8244 no . 1_565
H13B H159 2.8056 no . 1_565
H13C C22 3.4947 no . 1_565
H13C C24 3.5261 no . 1_565
H13C C159 3.4515 no . 1_565
H13C H22A 2.6283 no . 1_565
H13C H23A 2.8075 no . 1_565
H13C H24B 2.6644 no . 1_565
H13C H136 2.8531 no . 1_565
H13C H137 3.5702 no . 1_565
H13C H159 3.1779 no . 1_565
H13D N150 2.7934 no . 6_556
H13D H16B 3.0080 no . 1_565
H13D H159 2.8193 no . 1_565
H13E O1 2.7894 no . .
H13E C2 2.9051 no . .
H13E C3 3.0793 no . .
H13E C4 3.2323 no . .
H13E H4 3.1341 no . .
H13F C3 3.1787 no . .
H13F C4 3.0029 no . .
H13F C5 3.4431 no . .
H13F C164 3.5353 no . 1_565
H13F H4 3.1462 no . .
H13F H16B 2.5648 no . 1_565
H13F H22A 3.1520 no . 1_565
H13F H159 3.2702 no . 1_565
H13G C2 3.0048 no . .
H13G C3 3.2045 no . .
H13G C8 3.1261 no . .
H13G C9 2.8243 no . .
H13G C10 3.4027 no . .
H13G C13 3.3748 no . .
H13G C14 2.7853 no . .
H13G H26 3.2702 no . .
H13H N53 3.2492 no . .
H13H C49 3.1928 no . .
H13H C50 2.8885 no . .
H13H C51 3.1533 no . .
H13H H26 3.1085 no . .
H13H H49 3.5916 no . .
H13H H51 3.5165 no . .
H13H H54C 3.4641 no . .
H13H H55A 3.4225 no . .
H13I C8 3.3336 no . .
H13I C9 3.5182 no . .
H13I C22 3.3117 no . 1_565
H13I C26 3.4923 no . .
H13I H22A 2.4126 no . 1_565
H13I H22B 3.4575 no . 1_565
H13I H24B 3.2042 no . 1_565
H13I H26 2.7001 no . .
H14A C161 3.3647 no . 6_546
H14A C162 3.3123 no . 6_546
H14A H161 3.1929 no . 6_546
H14A H162 3.1142 no . 6_546
H14B N148 3.0494 no . 1_545
H14B C161 3.4163 no . 6_546
H14B C162 3.5069 no . 6_546
H14B H126 3.3881 no . 1_545
H14B H161 3.5492 no . 6_546
H14C N150 3.1689 no . 6_546
H14C C127 3.4590 no . 1_545
H14C H126 3.1557 no . 1_545
H14C H127 2.6884 no . 1_545
H14D H10C 2.9677 no . 3_667
H14D H11C 2.8047 no . 3_667
H14D H16E 3.4229 no . 6_546
H14D H78C 3.2757 no . .
H14E H11C 3.0159 no . 3_667
H14E H16E 3.3859 no . 6_546
H14F C72 3.3761 no . .
H14F H11C 2.8071 no . 3_667
H14F H72 2.5930 no . .
H14F H78C 2.9328 no . .
H14G N148 3.4490 no . 1_545
H14G C60 3.2873 no . 1_545
H14G C61 3.3562 no . 1_545
H14G H60 2.6540 no . 1_545
H14G H61 2.8027 no . 1_545
H14G H72 3.4756 no . .
H14G H77C 3.0556 no . .
H14G H126 3.0346 no . 1_545
H14H C72 3.1037 no . .
H14H H54A 3.3546 no . 1_545
H14H H55C 3.3709 no . 1_545
H14H H61 3.1814 no . 1_545
H14H H71 3.4789 no . .
H14H H72 2.2588 no . .
H14H H77C 2.6827 no . .
H14I C126 2.9874 no . 1_545
H14I C127 3.0444 no . 1_545
H14I H54A 3.0766 no . 1_545
H14I H55C 3.5141 no . 1_545
H14I H61 3.1897 no . 1_545
H14I H126 2.6060 no . 1_545
H14I H127 2.7108 no . 1_545
H16 C6 3.0129 no . 7_576
H16 C7 3.0672 no . 7_576
H16 H6 2.7104 no . 7_576
H16 H7 2.8362 no . 7_576
H16A N148 3.4388 no . 6_546
H16B C5 3.5199 no . 1_545
H16B C133 3.2191 no . 1_545
H16B H5 3.2033 no . 1_545
H16B H13D 3.0080 no . 1_545
H16B H13F 2.5648 no . 1_545
H16C N38 3.0049 no . 7_566
H16C H5 3.0368 no . 1_545
H16C H10B 3.1263 no . 8_464
H16D H22C 3.5727 no . .
H16D H23B 3.0446 no . .
H16D H34B 2.7333 no . 7_576
H16E H10B 3.3023 no . 8_464
H16E H10C 3.2812 no . 8_464
H16E H14D 3.4229 no . 6_556
H16E H14E 3.3859 no . 6_556
H16E H34B 3.1796 no . 7_576
H16F C34 2.9523 no . 7_576
H16F H10B 2.9270 no . 8_464
H16F H33B 3.5671 no . 7_576
H16F H34A 2.7262 no . 7_576
H16F H34B 2.3270 no . 7_576
H16F H34C 3.5398 no . 7_576
H17 H33A 2.9651 no . 7_576
H17 H33C 3.5260 no . 1_545
H19 O111 3.2141 no . .
H19 C112 3.3666 no . .
H19 H32C 3.1648 no . 1_545
H19 H130 2.9360 no . .
H20 N101 2.9917 no . 2_656
H20 H32C 3.5308 no . 1_545
H20 H129 3.2545 no . .
H20 H130 3.1944 no . .
H22A C6 3.5227 no . 1_545
H22A C7 3.5702 no . 1_545
H22A C132 3.5135 no . 1_545
H22A C134 3.3485 no . 1_545
H22A H13C 2.6283 no . 1_545
H22A H13F 3.1520 no . 1_545
H22A H13I 2.4126 no . 1_545
H22A H26 3.5220 no . 1_545
H22B C6 3.2550 no . 1_545
H22B C7 3.2108 no . 1_545
H22B C26 3.3955 no . 1_545
H22B C27 3.1400 no . 1_545
H22B H6 3.0479 no . 1_545
H22B H7 2.9710 no . 1_545
H22B H13I 3.4575 no . 1_545
H22B H26 3.3171 no . 1_545
H22B H27 2.8788 no . 1_545
H22B H33C 3.1592 no . 1_545
H22C C6 3.2757 no . 1_545
H22C H6 2.9823 no . 1_545
H22C H16D 3.5727 no . .
H23A C158 3.5554 no . .
H23A C159 3.3277 no . .
H23A C160 3.2192 no . .
H23A C161 3.2178 no . .
H23A C162 3.4013 no . .
H23A H13C 2.8075 no . 1_545
H23A H136 3.2102 no . .
H23B C160 3.3771 no . .
H23B C161 3.0348 no . .
H23B C162 3.5551 no . .
H23B H16D 3.0446 no . .
H23B H161 2.9824 no . .
H23C C119 3.3802 no . .
H23C C122 3.5507 no . .
H23C C123 3.1445 no . .
H23C C124 3.0622 no . .
H23C C130 3.5195 no . .
H23C H130 2.8893 no . .
H24A N95 3.5822 no . 2_656
H24A C26 3.5867 no . 1_545
H24A C27 3.2439 no . 1_545
H24A H26 3.1567 no . 1_545
H24A H27 2.4608 no . 1_545
H24A H32C 3.5108 no . 1_545
H24B C132 3.3565 no . 1_545
H24B H13A 3.1840 no . 1_545
H24B H13C 2.6644 no . 1_545
H24B H13I 3.2042 no . 1_545
H24B H136 3.3116 no . .
H24C C112 3.1856 no . .
H24C C113 3.0545 no . .
H24C C114 3.5533 no . .
H24C C118 3.3143 no . .
H24C C119 3.5717 no . .
H24C C124 3.5156 no . .
H26 C134 3.1966 no . .
H26 H13G 3.2702 no . .
H26 H13H 3.1085 no . .
H26 H13I 2.7001 no . .
H26 H22A 3.5220 no . 1_565
H26 H22B 3.3171 no . 1_565
H26 H24A 3.1567 no . 1_565
H27 C24 3.3897 no . 1_565
H27 H22B 2.8788 no . 1_565
H27 H24A 2.4608 no . 1_565
H30 O1 3.0786 no . 7_576
H30 C4 3.3990 no . 7_576
H30 H4 2.7124 no . 7_576
H32A N38 3.3029 no . 1_565
H32A N101 2.9680 no . 2_666
H32A C100 3.1943 no . 2_666
H32A C102 3.5082 no . 2_666
H32A C103 3.4378 no . 2_666
H32A H12 3.4283 no . 1_565
H32B N95 3.5814 no . 2_666
H32B C96 3.5237 no . 2_666
H32B C102 3.1705 no . 2_666
H32B C106 3.5449 no . 2_666
H32B C107 3.1068 no . 2_666
H32B H107 3.3015 no . 2_666
H32C N101 3.5760 no . 2_666
H32C C19 3.1641 no . 1_565
H32C C20 3.3813 no . 1_565
H32C H19 3.1648 no . 1_565
H32C H20 3.5308 no . 1_565
H32C H24A 3.5108 no . 1_565
H33A H6 3.3425 no . 7_586
H33A H17 2.9651 no . 7_576
H33B N38 3.4714 no . 1_565
H33B C5 3.5496 no . 7_586
H33B C6 3.4200 no . 7_586
H33B H5 2.9908 no . 7_586
H33B H6 2.7026 no . 7_586
H33B H16F 3.5671 no . 7_576
H33C C16 3.3491 no . 1_565
H33C C17 3.2066 no . 1_565
H33C C18 3.3847 no . 1_565
H33C H6 3.3217 no . 7_586
H33C H17 3.5260 no . 1_565
H33C H22B 3.1592 no . 1_565
H34A N38 3.1113 no . 1_565
H34A N108 3.2550 no . 2_666
H34A C104 3.3584 no . 2_666
H34A C105 3.0750 no . 2_666
H34A C106 3.5034 no . 2_666
H34A C165 3.5964 no . 7_576
H34A H10B 3.1144 no . 2_666
H34A H11A 3.4629 no . 2_666
H34A H16F 2.7262 no . 7_576
H34B C165 2.8857 no . 7_576
H34B H11A 3.4111 no . 2_666
H34B H16D 2.7333 no . 7_576
H34B H16E 3.1796 no . 7_576
H34B H16F 2.3270 no . 7_576
H34C N108 3.3545 no . 2_666
H34C C105 3.1914 no . 2_666
H34C C106 3.0436 no . 2_666
H34C C110 3.4284 no . 2_666
H34C H11A 2.7013 no . 2_666
H34C H16F 3.5398 no . 7_576
H34C H106 3.0420 no . 2_666
H48 N101 2.4803 no . 2_656
H48 C100 3.3067 no . 2_656
H48 H87B 3.3668 no . 2_656
H49 O111 3.0915 no . .
H49 H13H 3.5916 no . .
H49 H129 3.5777 no . .
H51 N95 3.2863 no . 2_666
H51 H13H 3.5165 no . .
H52 N95 2.9338 no . 2_666
H52 C94 3.3528 no . 2_666
H54A C61 3.5865 no . .
H54A H14H 3.3546 no . 1_565
H54A H14I 3.0766 no . 1_565
H54A H61 2.7249 no . .
H54A H89A 3.4223 no . .
H54B O111 2.9488 no . .
H54B C89 3.4363 no . .
H54B H61 3.3855 no . .
H54B H62 3.2371 no . .
H54B H89A 2.4847 no . .
H54C O111 2.7104 no . .
H54C C125 3.2008 no . .
H54C C126 3.4210 no . .
H54C C127 3.4240 no . .
H54C C128 3.2174 no . .
H54C C129 2.9664 no . .
H54C C130 2.9734 no . .
H54C H13H 3.4641 no . .
H54C H61 3.5973 no . .
H54C H129 3.3605 no . .
H54C H130 3.3859 no . .
H55A C116 3.0187 no . 1_565
H55A C117 3.1845 no . 1_565
H55A H13A 3.0034 no . .
H55A H13H 3.4225 no . .
H55A H116 2.8067 no . 1_565
H55A H117 3.0911 no . 1_565
H55B C89 3.2521 no . .
H55B C116 2.9587 no . 1_565
H55B H88B 3.3014 no . .
H55B H89A 2.7247 no . .
H55B H89C 2.8888 no . .
H55B H116 2.3046 no . 1_565
H55C C116 3.5530 no . 1_565
H55C H13A 3.5695 no . .
H55C H14H 3.3709 no . 1_565
H55C H14I 3.5141 no . 1_565
H55C H89A 3.4926 no . .
H55C H116 3.0085 no . 1_565
H55C H117 3.2231 no . 1_565
H59 C140 3.3250 no . .
H59 H140 2.4166 no . .
H60 N148 2.5878 no . .
H60 C122 3.5302 no . .
H60 C144 3.5720 no . 1_565
H60 C147 3.1161 no . .
H60 H14G 2.6540 no . 1_565
H60 H126 3.4183 no . .
H61 C54 3.3967 no . .
H61 C77 3.4248 no . 1_565
H61 C144 3.2353 no . 1_565
H61 H14G 2.8027 no . 1_565
H61 H14H 3.1814 no . 1_565
H61 H14I 3.1897 no . 1_565
H61 H54A 2.7249 no . .
H61 H54B 3.3855 no . .
H61 H54C 3.5973 no . .
H61 H77A 3.4903 no . 1_565
H61 H77B 3.3213 no . 1_565
H61 H77C 2.9222 no . 1_565
H61 H126 3.4428 no . .
H62 C112 3.5392 no . .
H62 H54B 3.2371 no . .
H62 H77B 3.1553 no . 1_565
H67 N46 2.6732 no . 2_646
H67 H88C 3.0503 no . 1_545
H67 H116 3.4909 no . .
H71 C117 3.4079 no . .
H71 C139 3.3676 no . .
H71 H14H 3.4789 no . .
H71 H116 3.3282 no . .
H71 H117 2.7493 no . .
H71 H139 3.4365 no . .
H72 C143 3.3728 no . .
H72 C144 3.1461 no . .
H72 H14F 2.5930 no . .
H72 H14G 3.4756 no . .
H72 H14H 2.2588 no . .
H74 H88A 3.2833 no . 1_545
H75 N46 3.3862 no . 2_646
H77A C60 3.4521 no . 1_545
H77A C61 3.2117 no . 1_545
H77A C62 3.3427 no . 1_545
H77A H61 3.4903 no . 1_545
H77A H81 3.5120 no . 1_545
H77B C61 3.3417 no . 1_545
H77B C62 3.2470 no . 1_545
H77B C81 3.2411 no . 1_545
H77B C82 2.9846 no . 1_545
H77B H61 3.3213 no . 1_545
H77B H62 3.1553 no . 1_545
H77B H81 3.1496 no . 1_545
H77B H82 2.7042 no . 1_545
H77B H88A 3.5109 no . 1_545
H77B H88B 3.2520 no . 1_545
H77C C60 3.5345 no . 1_545
H77C C61 3.1001 no . 1_545
H77C C144 3.3135 no . .
H77C H14G 3.0556 no . .
H77C H14H 2.6827 no . .
H77C H61 2.9222 no . 1_545
H78A H11B 3.1918 no . 3_667
H78A H11C 3.4175 no . 3_667
H78B H10A 3.3051 no . 3_667
H78B H10C 3.5206 no . 3_667
H78C C110 3.4131 no . 3_667
H78C C143 3.5579 no . .
H78C H10C 3.2166 no . 3_667
H78C H11B 3.3376 no . 3_667
H78C H11C 2.7737 no . 3_667
H78C H14D 3.2757 no . .
H78C H14F 2.9328 no . .
H79A H81 3.3631 no . 1_545
H79A H82 3.5800 no . 1_545
H79C N40 3.0302 no . 2_646
H79C C82 3.5649 no . 1_545
H79C H81 3.5541 no . 1_545
H79C H82 2.7310 no . 1_545
H79C H88A 3.3106 no . 1_545
H81 H77A 3.5120 no . 1_565
H81 H77B 3.1496 no . 1_565
H81 H79A 3.3631 no . 1_565
H81 H79C 3.5541 no . 1_565
H82 N40 2.8864 no . 2_656
H82 C77 3.5730 no . 1_565
H82 C79 3.4897 no . 1_565
H82 H77B 2.7042 no . 1_565
H82 H79A 3.5800 no . 1_565
H82 H79C 2.7310 no . 1_565
H84 N99 3.0835 no . 2_656
H84 H84 3.2561 no . 2_656
H84 H87A 3.4443 no . 2_656
H84 H89B 3.5096 no . 2_656
H85 N99 2.7067 no . 2_656
H85 C114 3.0657 no . .
H85 C115 3.3933 no . .
H85 H114 2.6818 no . .
H85 H115 3.2693 no . .
H87A C48 3.5349 no . 2_656
H87A C89 3.4454 no . 2_656
H87A H84 3.4443 no . 2_656
H87A H89B 2.5880 no . 2_656
H87B N40 3.4636 no . 2_656
H87B C39 3.5723 no . 2_656
H87B C41 3.3352 no . 2_656
H87B C45 3.5103 no . 2_656
H87B C47 3.1023 no . 2_656
H87B C48 3.2340 no . 2_656
H87B H48 3.3668 no . 2_656
H87C N46 3.5799 no . 2_656
H87C C47 3.4021 no . 2_656
H87C C51 3.5784 no . 2_656
H87C C52 3.3364 no . 2_656
H87C H89B 2.9831 no . 2_656
H87C H89C 3.4567 no . 2_656
H88A N40 3.2863 no . 2_656
H88A C74 3.2650 no . 1_565
H88A C75 3.5516 no . 1_565
H88A H74 3.2833 no . 1_565
H88A H77B 3.5109 no . 1_565
H88A H79C 3.3106 no . 1_565
H88B C73 3.5696 no . 1_565
H88B C74 3.5642 no . 1_565
H88B H55B 3.3014 no . .
H88B H77B 3.2520 no . 1_565
H88C N46 3.0025 no . 2_656
H88C N93 3.0422 no . 1_565
H88C C45 3.5004 no . 2_656
H88C C92 3.4613 no . 1_565
H88C H67 3.0503 no . 1_565
H89A N53 2.8586 no . .
H89A C50 3.2883 no . .
H89A C54 3.0535 no . .
H89A C55 3.1904 no . .
H89A H54A 3.4223 no . .
H89A H54B 2.4847 no . .
H89A H55B 2.7247 no . .
H89A H55C 3.4926 no . .
H89B C87 3.1617 no . 2_656
H89B C89 3.1620 no . 2_656
H89B H84 3.5096 no . 2_656
H89B H87A 2.5880 no . 2_656
H89B H87C 2.9831 no . 2_656
H89B H89B 2.3430 no . 2_656
H89B H89C 3.2936 no . 2_656
H89C N93 2.8554 no . 1_565
H89C H55B 2.8888 no . .
H89C H87C 3.4567 no . 2_656
H89C H89B 3.2936 no . 2_656
H103 N40 2.8269 no . 2_656
H103 C39 3.0309 no . 2_656
H104 N38 3.3567 no . 2_656
H104 N40 3.3258 no . 2_656
H104 C37 3.4963 no . 2_656
H104 C39 3.4649 no . 2_656
H106 H34C 3.0420 no . 2_646
H107 N46 2.6234 no . 2_646
H107 C45 3.2763 no . 2_646
H107 H32B 3.3015 no . 2_646
H114 N95 3.2945 no . 2_656
H114 N99 2.6300 no . 2_656
H114 C85 3.4482 no . .
H114 C98 3.2534 no . 2_656
H114 H85 2.6818 no . .
H115 N93 2.6399 no . .
H115 N95 3.3193 no . 2_656
H115 C66 3.5383 no . .
H115 C92 2.9419 no . .
H115 C94 3.4981 no . 2_656
H115 H85 3.2693 no . .
H116 N93 3.1895 no . .
H116 C55 2.8543 no . 1_545
H116 C67 3.2725 no . .
H116 C68 3.1755 no . .
H116 C69 3.4954 no . .
H116 H55A 2.8067 no . 1_545
H116 H55B 2.3046 no . 1_545
H116 H55C 3.0085 no . 1_545
H116 H67 3.4909 no . .
H116 H71 3.3282 no . .
H117 C55 3.4897 no . 1_545
H117 C57 3.4637 no . .
H117 C69 3.4775 no . .
H117 C71 3.5885 no . .
H117 H55A 3.0911 no . 1_545
H117 H55C 3.2231 no . 1_545
H117 H71 2.7493 no . .
H122 N156 2.5804 no . 6_556
H122 C155 3.5152 no . 6_556
H126 C144 3.2466 no . 1_565
H126 H14B 3.3881 no . 1_565
H126 H14C 3.1557 no . 1_565
H126 H14G 3.0346 no . 1_565
H126 H14I 2.6060 no . 1_565
H126 H60 3.4183 no . .
H126 H61 3.4428 no . .
H127 N150 2.9221 no . 6_556
H127 C137 3.3604 no . 1_565
H127 C142 3.5835 no . 1_565
H127 H14C 2.6884 no . 1_565
H127 H14I 2.7108 no . 1_565
H127 H137 2.4181 no . 1_565
H129 O1 3.5011 no . .
H129 C2 3.4776 no . .
H129 C13 3.2558 no . .
H129 C14 3.3452 no . .
H129 C15 3.1732 no . .
H129 C20 3.2282 no . .
H129 H20 3.2545 no . .
H129 H49 3.5777 no . .
H129 H54C 3.3605 no . .
H130 C18 3.3106 no . .
H130 C19 2.8069 no . .
H130 C20 2.9816 no . .
H130 H19 2.9360 no . .
H130 H20 3.1944 no . .
H130 H23C 2.8893 no . .
H130 H54C 3.3859 no . .
H136 C132 2.9096 no . 1_545
H136 H13A 2.5665 no . 1_545
H136 H13B 2.8178 no . 1_545
H136 H13C 2.8531 no . 1_545
H136 H23A 3.2102 no . .
H136 H24B 3.3116 no . .
H137 C127 3.2110 no . 1_545
H137 C132 2.9460 no . 1_545
H137 H13A 2.5390 no . 1_545
H137 H13B 2.4843 no . 1_545
H137 H13C 3.5702 no . 1_545
H137 H127 2.4181 no . 1_545
H139 O56 3.2272 no . .
H139 H71 3.4365 no . .
H140 O56 2.7020 no . .
H140 C57 3.1520 no . .
H140 C58 3.2657 no . .
H140 C59 2.9411 no . .
H140 H59 2.4166 no . .
H158 N150 2.7868 no . 6_546
H158 C149 3.0901 no . 6_546
H158 H13B 2.8244 no . 1_545
H159 N150 2.6995 no . 6_546
H159 C132 3.4039 no . 1_545
H159 C133 3.4461 no . 1_545
H159 C149 3.0352 no . 6_546
H159 H13B 2.8056 no . 1_545
H159 H13C 3.1779 no . 1_545
H159 H13D 2.8193 no . 1_545
H159 H13F 3.2702 no . 1_545
H161 H14A 3.1929 no . 6_556
H161 H14B 3.5492 no . 6_556
H161 H23B 2.9824 no . .
H162 N156 2.4834 no . 6_556
H162 C155 3.4570 no . 6_556
H162 H14A 3.1142 no . 6_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C54 N53 C50 C49 0.3(8) no . . . .
C54 N53 C50 C51 179.0(5) no . . . .
C55 N53 C50 C49 178.9(6) no . . . .
C55 N53 C50 C51 -2.4(9) no . . . .
C109 N108 C105 C104 -0.8(14) no . . . .
C109 N108 C105 C106 178.8(9) no . . . .
C110 N108 C105 C104 177.6(9) no . . . .
C110 N108 C105 C106 -2.8(13) no . . . .
C164 N163 C160 C159 6.8(12) no . . . .
C164 N163 C160 C161 -175.0(7) no . . . .
C165 N163 C160 C159 179.6(8) no . . . .
C165 N163 C160 C161 -2.2(12) no . . . .
O1 C2 C3 C4 -2.1(7) no . . . .
O1 C2 C3 C8 176.9(4) no . . . .
O1 C2 C14 C9 -175.2(5) no . . . .
O1 C2 C14 C13 -1.3(8) no . . . .
C3 C2 C14 C9 2.5(4) no . . . .
C3 C2 C14 C13 176.4(4) no . . . .
C14 C2 C3 C4 -179.9(4) no . . . .
C14 C2 C3 C8 -0.8(4) no . . . .
C2 C3 C4 C5 178.4(4) no . . . .
C2 C3 C8 C7 -179.4(3) no . . . .
C2 C3 C8 C9 -1.0(5) no . . . .
C4 C3 C8 C7 -0.3(6) no . . . .
C4 C3 C8 C9 178.1(4) no . . . .
C8 C3 C4 C5 -0.5(7) no . . . .
C3 C4 C5 C6 1.5(7) no . . . .
C4 C5 C6 C7 -1.7(7) no . . . .
C5 C6 C7 C8 0.9(7) no . . . .
C6 C7 C8 C3 0.1(6) no . . . .
C6 C7 C8 C9 -177.7(4) no . . . .
C3 C8 C9 C10 -173.1(4) no . . . .
C3 C8 C9 C14 2.7(5) no . . . .
C7 C8 C9 C10 5.0(8) no . . . .
C7 C8 C9 C14 -179.3(4) no . . . .
C8 C9 C10 C11 -178.9(4) no . . . .
C8 C9 C10 C25 0.9(7) no . . . .
C8 C9 C14 C2 -3.1(4) no . . . .
C8 C9 C14 C13 -177.8(3) no . . . .
C10 C9 C14 C2 173.0(4) no . . . .
C10 C9 C14 C13 -1.6(7) no . . . .
C14 C9 C10 C11 5.9(6) no . . . .
C14 C9 C10 C25 -174.3(4) no . . . .
C9 C10 C11 C12 -3.8(6) no . . . .
C9 C10 C11 C35 -176.4(4) no . . . .
C9 C10 C25 C26 76.9(5) no . . . .
C9 C10 C25 C30 -98.0(6) no . . . .
C11 C10 C25 C26 -103.3(6) no . . . .
C11 C10 C25 C30 81.8(5) no . . . .
C25 C10 C11 C12 176.4(4) no . . . .
C25 C10 C11 C35 3.8(7) no . . . .
C10 C11 C12 C13 -2.7(7) no . . . .
C10 C11 C35 C36 -135.1(4) no . . . .
C10 C11 C35 C41 51.8(6) no . . . .
C12 C11 C35 C36 52.2(6) no . . . .
C12 C11 C35 C41 -120.9(5) no . . . .
C35 C11 C12 C13 170.0(4) no . . . .
C11 C12 C13 C14 6.9(6) no . . . .
C11 C12 C13 C15 -169.5(4) no . . . .
C12 C13 C14 C2 -177.9(4) no . . . .
C12 C13 C14 C9 -4.7(6) no . . . .
C12 C13 C15 C16 -142.8(5) no . . . .
C12 C13 C15 C20 37.9(7) no . . . .
C14 C13 C15 C16 41.3(8) no . . . .
C14 C13 C15 C20 -138.1(4) no . . . .
C15 C13 C14 C2 -1.9(7) no . . . .
C15 C13 C14 C9 171.4(4) no . . . .
C13 C15 C16 C17 -178.2(5) no . . . .
C13 C15 C20 C19 179.1(5) no . . . .
C16 C15 C20 C19 -0.3(9) no . . . .
C20 C15 C16 C17 1.1(9) no . . . .
C15 C16 C17 C18 -0.6(10) no . . . .
C16 C17 C18 C19 -0.8(9) no . . . .
C16 C17 C18 C21 176.0(5) no . . . .
C17 C18 C19 C20 1.6(9) no . . . .
C17 C18 C21 C22 45.2(8) no . . . .
C17 C18 C21 C23 -77.2(6) no . . . .
C17 C18 C21 C24 166.0(5) no . . . .
C19 C18 C21 C22 -138.2(5) no . . . .
C19 C18 C21 C23 99.4(6) no . . . .
C19 C18 C21 C24 -17.4(8) no . . . .
C21 C18 C19 C20 -175.2(5) no . . . .
C18 C19 C20 C15 -1.1(9) no . . . .
C10 C25 C26 C27 -175.1(4) no . . . .
C10 C25 C30 C29 173.4(4) no . . . .
C26 C25 C30 C29 -1.6(7) no . . . .
C30 C25 C26 C27 0.1(7) no . . . .
C25 C26 C27 C28 1.1(8) no . . . .
C26 C27 C28 C29 -0.8(7) no . . . .
C26 C27 C28 C31 175.8(4) no . . . .
C27 C28 C29 C30 -0.8(8) no . . . .
C27 C28 C31 C32 35.9(8) no . . . .
C27 C28 C31 C33 -85.4(5) no . . . .
C27 C28 C31 C34 151.3(4) no . . . .
C29 C28 C31 C32 -147.7(5) no . . . .
C29 C28 C31 C33 91.0(7) no . . . .
C29 C28 C31 C34 -32.3(7) no . . . .
C31 C28 C29 C30 -177.3(5) no . . . .
C28 C29 C30 C25 2.0(9) no . . . .
C11 C35 C36 C37 7.4(7) no . . . .
C11 C35 C36 C39 -169.9(4) no . . . .
C11 C35 C41 C42 -130.0(5) no . . . .
C11 C35 C41 C47 50.0(5) no . . . .
C36 C35 C41 C42 56.8(6) no . . . .
C36 C35 C41 C47 -123.2(5) no . . . .
C41 C35 C36 C37 -179.5(4) no . . . .
C41 C35 C36 C39 3.2(7) no . . . .
C35 C41 C42 C43 9.8(7) no . . . .
C35 C41 C42 C45 -168.1(4) no . . . .
C35 C41 C47 C48 26.9(6) no . . . .
C35 C41 C47 C52 -151.4(4) no . . . .
C42 C41 C47 C48 -153.1(4) no . . . .
C42 C41 C47 C52 28.5(7) no . . . .
C47 C41 C42 C43 -170.2(4) no . . . .
C47 C41 C42 C45 11.9(8) no . . . .
C41 C47 C48 C49 -178.6(4) no . . . .
C41 C47 C52 C51 177.5(4) no . . . .
C48 C47 C52 C51 -0.9(6) no . . . .
C52 C47 C48 C49 -0.1(6) no . . . .
C47 C48 C49 C50 1.8(7) no . . . .
C48 C49 C50 N53 176.5(4) no . . . .
C48 C49 C50 C51 -2.3(7) no . . . .
N53 C50 C51 C52 -177.5(5) no . . . .
C49 C50 C51 C52 1.3(7) no . . . .
C50 C51 C52 C47 0.3(8) no . . . .
O56 C57 C58 C59 -5.9(8) no . . . .
O56 C57 C58 C63 177.3(4) no . . . .
O56 C57 C69 C64 -172.5(4) no . . . .
O56 C57 C69 C68 1.8(8) no . . . .
C58 C57 C69 C64 6.1(4) no . . . .
C58 C57 C69 C68 -179.5(4) no . . . .
C69 C57 C58 C59 175.4(4) no . . . .
C69 C57 C58 C63 -1.4(5) no . . . .
C57 C58 C59 C60 -174.4(4) no . . . .
C57 C58 C63 C62 173.8(4) no . . . .
C57 C58 C63 C64 -3.6(5) no . . . .
C59 C58 C63 C62 -3.3(7) no . . . .
C59 C58 C63 C64 179.3(4) no . . . .
C63 C58 C59 C60 2.1(7) no . . . .
C58 C59 C60 C61 0.8(8) no . . . .
C59 C60 C61 C62 -2.5(8) no . . . .
C60 C61 C62 C63 1.3(7) no . . . .
C61 C62 C63 C58 1.5(6) no . . . .
C61 C62 C63 C64 178.2(4) no . . . .
C58 C63 C64 C65 -170.6(4) no . . . .
C58 C63 C64 C69 7.7(5) no . . . .
C62 C63 C64 C65 12.4(8) no . . . .
C62 C63 C64 C69 -169.3(4) no . . . .
C63 C64 C65 C66 -174.6(4) no . . . .
C63 C64 C65 C80 9.1(7) no . . . .
C63 C64 C69 C57 -8.5(5) no . . . .
C63 C64 C69 C68 176.6(4) no . . . .
C65 C64 C69 C57 170.0(4) no . . . .
C65 C64 C69 C68 -5.0(7) no . . . .
C69 C64 C65 C66 7.3(7) no . . . .
C69 C64 C65 C80 -169.0(4) no . . . .
C64 C65 C66 C67 -3.2(6) no . . . .
C64 C65 C66 C90 -176.6(4) no . . . .
C64 C65 C80 C81 67.8(5) no . . . .
C64 C65 C80 C85 -108.7(6) no . . . .
C66 C65 C80 C81 -108.2(6) no . . . .
C66 C65 C80 C85 75.3(5) no . . . .
C80 C65 C66 C67 172.9(4) no . . . .
C80 C65 C66 C90 -0.5(7) no . . . .
C65 C66 C67 C68 -3.5(7) no . . . .
C65 C66 C90 C91 -134.8(4) no . . . .
C65 C66 C90 C96 54.5(6) no . . . .
C67 C66 C90 C91 51.7(6) no . . . .
C67 C66 C90 C96 -119.0(5) no . . . .
C90 C66 C67 C68 170.1(4) no . . . .
C66 C67 C68 C69 5.9(7) no . . . .
C66 C67 C68 C70 -174.7(4) no . . . .
C67 C68 C69 C57 -175.4(4) no . . . .
C67 C68 C69 C64 -1.7(6) no . . . .
C67 C68 C70 C71 -136.7(5) no . . . .
C67 C68 C70 C75 40.9(7) no . . . .
C69 C68 C70 C71 42.7(8) no . . . .
C69 C68 C70 C75 -139.7(5) no . . . .
C70 C68 C69 C57 5.2(8) no . . . .
C70 C68 C69 C64 178.9(4) no . . . .
C68 C70 C71 C72 177.8(6) no . . . .
C68 C70 C75 C74 -178.4(6) no . . . .
C71 C70 C75 C74 -0.7(10) no . . . .
C75 C70 C71 C72 0.2(10) no . . . .
C70 C71 C72 C73 -0.2(11) no . . . .
C71 C72 C73 C74 0.8(10) no . . . .
C71 C72 C73 C76 -179.9(6) no . . . .
C72 C73 C74 C75 -1.4(10) no . . . .
C72 C73 C76 C77 52.6(9) no . . . .
C72 C73 C76 C78 -66.3(7) no . . . .
C72 C73 C76 C79 172.5(6) no . . . .
C74 C73 C76 C77 -128.0(7) no . . . .
C74 C73 C76 C78 113.0(7) no . . . .
C74 C73 C76 C79 -8.1(10) no . . . .
C76 C73 C74 C75 179.3(6) no . . . .
C73 C74 C75 C70 1.4(11) no . . . .
C65 C80 C81 C82 -176.3(4) no . . . .
C65 C80 C85 C84 175.3(4) no . . . .
C81 C80 C85 C84 -1.2(7) no . . . .
C85 C80 C81 C82 0.4(7) no . . . .
C80 C81 C82 C83 1.3(8) no . . . .
C81 C82 C83 C84 -2.1(8) no . . . .
C81 C82 C83 C86 179.3(4) no . . . .
C82 C83 C84 C85 1.2(8) no . . . .
C82 C83 C86 C87 93.6(7) no . . . .
C82 C83 C86 C88 -25.4(7) no . . . .
C82 C83 C86 C89 -147.1(5) no . . . .
C84 C83 C86 C87 -85.0(5) no . . . .
C84 C83 C86 C88 156.0(5) no . . . .
C84 C83 C86 C89 34.3(8) no . . . .
C86 C83 C84 C85 179.9(5) no . . . .
C83 C84 C85 C80 0.4(8) no . . . .
C66 C90 C91 C92 10.0(7) no . . . .
C66 C90 C91 C94 -167.3(4) no . . . .
C66 C90 C96 C97 -129.6(5) no . . . .
C66 C90 C96 C102 52.2(5) no . . . .
C91 C90 C96 C97 59.6(6) no . . . .
C91 C90 C96 C102 -118.5(6) no . . . .
C96 C90 C91 C92 -179.7(4) no . . . .
C96 C90 C91 C94 3.0(8) no . . . .
C90 C96 C97 C98 6.2(7) no . . . .
C90 C96 C97 C100 -170.4(4) no . . . .
C90 C96 C102 C103 -148.4(5) no . . . .
C90 C96 C102 C107 33.5(7) no . . . .
C97 C96 C102 C103 33.5(8) no . . . .
C97 C96 C102 C107 -144.6(5) no . . . .
C102 C96 C97 C98 -175.8(4) no . . . .
C102 C96 C97 C100 7.6(8) no . . . .
C96 C102 C103 C104 -175.0(5) no . . . .
C96 C102 C107 C106 175.1(5) no . . . .
C103 C102 C107 C106 -3.1(9) no . . . .
C107 C102 C103 C104 3.2(8) no . . . .
C102 C103 C104 C105 0.3(10) no . . . .
C103 C104 C105 N108 175.8(7) no . . . .
C103 C104 C105 C106 -3.8(11) no . . . .
N108 C105 C106 C107 -175.8(7) no . . . .
C104 C105 C106 C107 3.9(11) no . . . .
C105 C106 C107 C102 -0.4(11) no . . . .
O111 C112 C113 C114 -3.2(7) no . . . .
O111 C112 C113 C118 176.6(4) no . . . .
O111 C112 C124 C119 -177.5(4) no . . . .
O111 C112 C124 C123 0.3(8) no . . . .
C113 C112 C124 C119 -0.0(4) no . . . .
C113 C112 C124 C123 177.7(4) no . . . .
C124 C112 C113 C114 179.3(4) no . . . .
C124 C112 C113 C118 -0.9(4) no . . . .
C112 C113 C114 C115 176.8(4) no . . . .
C112 C113 C118 C117 -177.2(3) no . . . .
C112 C113 C118 C119 1.5(5) no . . . .
C114 C113 C118 C117 2.6(6) no . . . .
C114 C113 C118 C119 -178.7(4) no . . . .
C118 C113 C114 C115 -2.9(7) no . . . .
C113 C114 C115 C116 0.9(7) no . . . .
C114 C115 C116 C117 1.4(8) no . . . .
C115 C116 C117 C118 -1.7(7) no . . . .
C116 C117 C118 C113 -0.3(6) no . . . .
C116 C117 C118 C119 -178.5(4) no . . . .
C113 C118 C119 C120 -178.4(4) no . . . .
C113 C118 C119 C124 -1.5(4) no . . . .
C117 C118 C119 C120 -0.0(8) no . . . .
C117 C118 C119 C124 176.9(4) no . . . .
C118 C119 C120 C121 174.0(4) no . . . .
C118 C119 C120 C135 -6.5(7) no . . . .
C118 C119 C124 C112 0.9(4) no . . . .
C118 C119 C124 C123 -177.1(3) no . . . .
C120 C119 C124 C112 178.2(3) no . . . .
C120 C119 C124 C123 0.2(6) no . . . .
C124 C119 C120 C121 -2.6(6) no . . . .
C124 C119 C120 C135 176.9(3) no . . . .
C119 C120 C121 C122 1.6(6) no . . . .
C119 C120 C121 C145 178.6(3) no . . . .
C119 C120 C135 C136 -73.5(5) no . . . .
C119 C120 C135 C140 108.0(6) no . . . .
C121 C120 C135 C136 106.0(5) no . . . .
C121 C120 C135 C140 -72.6(5) no . . . .
C135 C120 C121 C122 -177.9(3) no . . . .
C135 C120 C121 C145 -0.9(6) no . . . .
C120 C121 C122 C123 1.8(6) no . . . .
C120 C121 C145 C146 136.5(4) no . . . .
C120 C121 C145 C151 -51.1(5) no . . . .
C122 C121 C145 C146 -46.4(5) no . . . .
C122 C121 C145 C151 126.0(4) no . . . .
C145 C121 C122 C123 -175.3(3) no . . . .
C121 C122 C123 C124 -4.2(6) no . . . .
C121 C122 C123 C125 174.9(3) no . . . .
C122 C123 C124 C112 -174.3(4) no . . . .
C122 C123 C124 C119 3.2(6) no . . . .
C122 C123 C125 C126 43.9(5) no . . . .
C122 C123 C125 C130 -131.8(5) no . . . .
C124 C123 C125 C126 -137.1(4) no . . . .
C124 C123 C125 C130 47.2(5) no . . . .
C125 C123 C124 C112 6.7(7) no . . . .
C125 C123 C124 C119 -175.8(3) no . . . .
C123 C125 C126 C127 -176.8(4) no . . . .
C123 C125 C130 C129 177.8(4) no . . . .
C126 C125 C130 C129 2.0(7) no . . . .
C130 C125 C126 C127 -1.0(7) no . . . .
C125 C126 C127 C128 -0.9(7) no . . . .
C126 C127 C128 C129 1.6(7) no . . . .
C126 C127 C128 C131 178.2(4) no . . . .
C127 C128 C129 C130 -0.5(7) no . . . .
C127 C128 C131 C132 26.2(7) no . . . .
C127 C128 C131 C133 -92.2(5) no . . . .
C127 C128 C131 C134 147.1(4) no . . . .
C129 C128 C131 C132 -157.3(4) no . . . .
C129 C128 C131 C133 84.3(6) no . . . .
C129 C128 C131 C134 -36.3(6) no . . . .
C131 C128 C129 C130 -177.2(4) no . . . .
C128 C129 C130 C125 -1.3(7) no . . . .
C120 C135 C136 C137 -175.7(4) no . . . .
C120 C135 C140 C139 177.3(5) no . . . .
C136 C135 C140 C139 -1.3(8) no . . . .
C140 C135 C136 C137 2.9(8) no . . . .
C135 C136 C137 C138 -1.1(9) no . . . .
C136 C137 C138 C139 -2.3(9) no . . . .
C136 C137 C138 C141 176.9(5) no . . . .
C137 C138 C139 C140 3.9(9) no . . . .
C137 C138 C141 C142 -61.4(7) no . . . .
C137 C138 C141 C143 177.6(5) no . . . .
C137 C138 C141 C144 57.0(6) no . . . .
C139 C138 C141 C142 117.7(5) no . . . .
C139 C138 C141 C143 -3.2(8) no . . . .
C139 C138 C141 C144 -123.9(6) no . . . .
C141 C138 C139 C140 -175.3(5) no . . . .
C138 C139 C140 C135 -2.2(9) no . . . .
C121 C145 C146 C147 -12.3(6) no . . . .
C121 C145 C146 C149 166.8(3) no . . . .
C121 C145 C151 C152 129.9(4) no . . . .
C121 C145 C151 C157 -54.8(5) no . . . .
C146 C145 C151 C152 -57.6(5) no . . . .
C146 C145 C151 C157 117.7(5) no . . . .
C151 C145 C146 C147 175.4(3) no . . . .
C151 C145 C146 C149 -5.6(6) no . . . .
C145 C151 C152 C153 -7.5(8) no . . . .
C145 C151 C152 C155 166.7(4) no . . . .
C145 C151 C157 C158 151.7(5) no . . . .
C145 C151 C157 C162 -33.3(8) no . . . .
C152 C151 C157 C158 -33.4(9) no . . . .
C152 C151 C157 C162 141.6(5) no . . . .
C157 C151 C152 C153 177.5(5) no . . . .
C157 C151 C152 C155 -8.3(8) no . . . .
C151 C157 C158 C159 174.2(5) no . . . .
C151 C157 C162 C161 -171.8(5) no . . . .
C158 C157 C162 C161 3.6(9) no . . . .
C162 C157 C158 C159 -1.0(9) no . . . .
C157 C158 C159 C160 -3.7(10) no . . . .
C158 C159 C160 N163 -176.2(6) no . . . .
C158 C159 C160 C161 5.6(10) no . . . .
N163 C160 C161 C162 178.8(6) no . . . .
C159 C160 C161 C162 -2.9(10) no . . . .
C160 C161 C162 C157 -1.7(10) no . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.004 0.000 1153 258 ' '
2 0.500 0.710 0.000 1153 258 ' '
3 0.154 0.371 0.115 5 0 ' '
4 0.654 0.871 0.115 5 0 ' '
5 0.500 0.418 0.500 1153 258 ' '
6 1.000 -0.082 0.500 1153 258 ' '
7 0.345 0.871 0.385 5 0 ' '
8 0.845 0.371 0.385 5 0 ' '
9 0.154 0.629 0.615 5 0 ' '
10 0.654 0.129 0.615 5 0 ' '
11 0.345 0.129 0.885 4 0 ' '
12 0.845 0.629 0.885 4 0 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353316
