#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:45:36 +0200 (Mon 06 de Jul de 2020) $
#$Revision: 253979 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157404.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_7157404
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         'C47 H43 N3'
_chemical_formula_sum            'C47 H43 N3'
_chemical_formula_weight         649.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 100.711(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.001(2)
_cell_length_b                   16.5592(18)
_cell_length_c                   30.270(4)
_cell_measurement_reflns_used    7722
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      25.10
_cell_volume                     7388.2(16)
_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    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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  0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85332
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         6.118
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1117P)²+1.7596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                11199
_reflns_number_total             13480
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           150903_kijima_DCV_1_
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157404
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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
N16 N 0.17204(12) 0.51362(12) 0.72446(7) 0.0508(5) Uani 1 4 d . . .
N18 N 0.11861(13) 0.42683(14) 0.59780(7) 0.0618(5) Uani 1 4 d . . .
N28 N 0.96693(12) 0.16057(11) 0.96502(6) 0.0502(5) Uani 1 4 d . . .
N66 N 0.47561(11) 0.21208(11) 0.95206(6) 0.0450(4) Uani 1 4 d . . .
N68 N 0.20956(12) 0.20455(14) 0.94611(6) 0.0541(5) Uani 1 4 d . . .
N77 N 0.52333(12) 0.10402(10) 0.48618(5) 0.0380(4) Uani 1 4 d . . .
C1 C 0.32140(11) 0.38317(9) 0.67365(6) 0.0268(3) Uani 1 4 d . . .
C2 C 0.35695(11) 0.35436(9) 0.63388(6) 0.0280(4) Uani 1 4 d . . .
C3 C 0.31507(13) 0.34174(11) 0.58924(6) 0.0354(4) Uani 1 4 d . . .
C4 C 0.36693(14) 0.31487(11) 0.55871(6) 0.0382(4) Uani 1 4 d . . .
C5 C 0.45905(14) 0.30228(10) 0.57166(6) 0.0351(4) Uani 1 4 d . . .
C6 C 0.50218(12) 0.31481(10) 0.61595(6) 0.0294(4) Uani 1 4 d . . .
C7 C 0.45055(11) 0.34010(9) 0.64703(5) 0.0252(3) Uani 1 4 d . . .
C8 C 0.47510(11) 0.35153(9) 0.69610(5) 0.0237(3) Uani 1 4 d . . .
C9 C 0.55743(11) 0.33925(9) 0.72454(5) 0.0242(3) Uani 1 4 d . . .
C10 C 0.55851(11) 0.34149(9) 0.77136(5) 0.0256(3) Uani 1 4 d . . .
C11 C 0.47981(11) 0.35783(10) 0.78882(6) 0.0282(4) Uani 1 4 d . . .
C12 C 0.39695(11) 0.37370(10) 0.75946(6) 0.0268(3) Uani 1 4 d . . .
C13 C 0.39559(11) 0.37198(9) 0.71297(6) 0.0246(3) Uani 1 4 d . . .
C14 C 0.23890(11) 0.42040(10) 0.67102(6) 0.0310(4) Uani 1 4 d . . .
C15 C 0.20652(12) 0.46825(11) 0.70404(7) 0.0363(4) Uani 1 4 d . . .
C17 C 0.17390(13) 0.42337(12) 0.62949(7) 0.0414(5) Uani 1 4 d . . .
C19 C 0.48510(13) 0.35563(13) 0.83889(6) 0.0386(4) Uani 1 4 d . . .
C20 C 0.64084(11) 0.32158(10) 0.80176(6) 0.0267(3) Uani 1 4 d . . .
C21 C 0.70564(11) 0.29933(10) 0.82865(6) 0.0270(3) Uani 1 4 d . . .
C22 C 0.77729(11) 0.26789(10) 0.86203(6) 0.0271(3) Uani 1 4 d . . .
C23 C 0.79779(12) 0.30207(10) 0.90474(6) 0.0324(4) Uani 1 4 d . . .
C24 C 0.86203(13) 0.26870(11) 0.93842(6) 0.0380(4) Uani 1 4 d . . .
C25 C 0.90712(11) 0.19686(12) 0.93105(7) 0.0365(4) Uani 1 4 d . . .
C26 C 0.88592(12) 0.16231(12) 0.88788(7) 0.0368(4) Uani 1 4 d . . .
C27 C 0.82390(12) 0.19769(11) 0.85420(6) 0.0337(4) Uani 1 4 d . . .
C29 C 0.9889(2) 0.19755(17) 1.00839(10) 0.0901(12) Uani 1 4 d . . .
C30 C 1.01341(14) 0.08710(15) 0.95758(9) 0.0558(6) Uani 1 4 d . . .
C31 C 0.31477(11) 0.38296(10) 0.78016(6) 0.0284(4) Uani 1 4 d . . .
C32 C 0.24993(12) 0.32251(10) 0.77576(6) 0.0313(4) Uani 1 4 d . . .
C33 C 0.17781(13) 0.32593(11) 0.79890(7) 0.0350(4) Uani 1 4 d . . .
C34 C 0.16810(13) 0.39067(11) 0.82698(6) 0.0350(4) Uani 1 4 d . . .
C35 C 0.23295(13) 0.45180(11) 0.83064(7) 0.0367(4) Uani 1 4 d . . .
C36 C 0.30503(12) 0.44805(11) 0.80824(6) 0.0339(4) Uani 1 4 d . . .
C37 C 0.08873(14) 0.39721(12) 0.85251(7) 0.0415(5) Uani 1 4 d . . .
C38 C 0.03494(17) 0.31951(15) 0.85121(10) 0.0586(6) Uani 1 4 d . . .
C39 C 0.12481(17) 0.41777(17) 0.90217(8) 0.0582(6) Uani 1 4 d . . .
C40 C 0.02630(15) 0.46510(15) 0.83146(8) 0.0505(5) Uani 1 4 d . . .
C41 C 0.64413(11) 0.32499(10) 0.70834(5) 0.0249(3) Uani 1 4 d . . .
C42 C 0.68971(13) 0.38867(11) 0.69276(7) 0.0345(4) Uani 1 4 d . . .
C43 C 0.77300(14) 0.37672(12) 0.67994(7) 0.0412(4) Uani 1 4 d . . .
C44 C 0.81369(13) 0.30089(12) 0.68219(7) 0.0384(4) Uani 1 4 d . . .
C45 C 0.76697(13) 0.23749(11) 0.69752(6) 0.0361(4) Uani 1 4 d . . .
C46 C 0.68417(12) 0.24901(10) 0.71043(6) 0.0310(4) Uani 1 4 d . . .
C47 C 0.90808(15) 0.28920(16) 0.66997(9) 0.0562(6) Uani 1 4 d . . .
C48 C 0.9181(3) 0.3337(4) 0.63004(16) 0.141(2) Uani 1 4 d . . .
C49 C 0.9790(2) 0.3268(5) 0.70722(15) 0.171(3) Uani 1 4 d . . .
C50 C 0.9394(3) 0.2045(3) 0.6729(3) 0.168(3) Uani 1 4 d . . .
C51 C 0.31256(11) 0.12803(9) 0.85836(5) 0.0244(3) Uani 1 4 d . . .
C52 C 0.21894(11) 0.11106(10) 0.83451(6) 0.0286(4) Uani 1 4 d . . .
C53 C 0.13901(13) 0.10018(14) 0.85095(7) 0.0432(5) Uani 1 4 d . . .
C54 C 0.05994(13) 0.08374(16) 0.82072(8) 0.0504(6) Uani 1 4 d . . .
C55 C 0.05945(13) 0.07997(14) 0.77514(7) 0.0433(5) Uani 1 4 d . . .
C56 C 0.13930(12) 0.08918(11) 0.75835(6) 0.0325(4) Uani 1 4 d . . .
C57 C 0.21957(11) 0.10329(9) 0.78848(6) 0.0256(3) Uani 1 4 d . . .
C58 C 0.31455(11) 0.10735(9) 0.78223(5) 0.0227(3) Uani 1 4 d . . .
C59 C 0.34983(11) 0.10301(9) 0.74341(5) 0.0227(3) Uani 1 4 d . . .
C60 C 0.44535(11) 0.10197(9) 0.74733(5) 0.0240(3) Uani 1 4 d . . .
C61 C 0.50310(11) 0.10019(9) 0.78987(5) 0.0233(3) Uani 1 4 d . . .
C62 C 0.46624(10) 0.10563(9) 0.82921(5) 0.0221(3) Uani 1 4 d . . .
C63 C 0.37178(10) 0.11375(9) 0.82509(5) 0.0216(3) Uani 1 4 d . . .
C64 C 0.33111(11) 0.16244(10) 0.90006(6) 0.0273(3) Uani 1 4 d . . .
C65 C 0.41666(12) 0.18721(10) 0.92594(6) 0.0303(4) Uani 1 4 d . . .
C67 C 0.26058(12) 0.18430(12) 0.92433(6) 0.0364(4) Uani 1 4 d . . .
C69 C 0.48051(11) 0.09997(10) 0.70668(6) 0.0276(4) Uani 1 4 d . . .
C70 C 0.49992(12) 0.10160(10) 0.66965(6) 0.0292(4) Uani 1 4 d . . .
C71 C 0.50998(12) 0.10232(10) 0.62380(6) 0.0297(4) Uani 1 4 d . . .
C72 C 0.59166(12) 0.11932(10) 0.60955(6) 0.0308(4) Uani 1 4 d . . .
C73 C 0.59608(12) 0.12154(10) 0.56436(6) 0.0322(4) Uani 1 4 d . . .
C74 C 0.51958(13) 0.10586(10) 0.53104(6) 0.0311(4) Uani 1 4 d . . .
C75 C 0.43743(13) 0.08998(11) 0.54563(6) 0.0341(4) Uani 1 4 d . . .
C76 C 0.43316(13) 0.08830(11) 0.59056(6) 0.0336(4) Uani 1 4 d . . .
C78 C 0.60600(15) 0.12500(13) 0.47072(7) 0.0442(5) Uani 1 4 d . . .
C79 C 0.44058(16) 0.09506(13) 0.45307(7) 0.0444(5) Uani 1 4 d . . .
C80 C 0.52638(10) 0.09548(9) 0.87371(5) 0.0230(3) Uani 1 4 d . . .
C81 C 0.60143(11) 0.14561(10) 0.88723(6) 0.0274(3) Uani 1 4 d . . .
C82 C 0.65684(11) 0.13534(10) 0.92854(6) 0.0282(4) Uani 1 4 d . . .
C83 C 0.64030(11) 0.07502(10) 0.95832(6) 0.0266(3) Uani 1 4 d . . .
C84 C 0.56727(11) 0.02396(10) 0.94409(6) 0.0269(3) Uani 1 4 d . . .
C85 C 0.51121(11) 0.03389(9) 0.90245(5) 0.0253(3) Uani 1 4 d . . .
C86 C 0.70095(11) 0.06902(11) 1.00497(6) 0.0311(4) Uani 1 4 d . . .
C87 C 0.79512(15) 0.0471(2) 0.99988(9) 0.0733(9) Uani 1 4 d . . .
C88 C 0.7025(3) 0.1503(2) 1.02768(10) 0.0984(14) Uani 1 4 d . . .
C89 C 0.6674(3) 0.0069(3) 1.03382(10) 0.1189(18) Uani 1 4 d . . .
C90 C 0.29181(11) 0.09822(9) 0.69787(5) 0.0239(3) Uani 1 4 d . . .
C91 C 0.26539(14) 0.16748(10) 0.67314(6) 0.0377(4) Uani 1 4 d . . .
C92 C 0.21333(15) 0.16281(11) 0.63051(6) 0.0417(5) Uani 1 4 d . . .
C93 C 0.18706(12) 0.08907(10) 0.61020(6) 0.0290(4) Uani 1 4 d . . .
C94 C 0.21249(11) 0.02032(10) 0.63555(6) 0.0291(4) Uani 1 4 d . . .
C95 C 0.26403(12) 0.02439(10) 0.67849(6) 0.0286(4) Uani 1 4 d . . .
C96 C 0.13183(13) 0.08602(11) 0.56218(6) 0.0366(4) Uani 1 4 d . . .
C97 C 0.17088(14) 0.14443(16) 0.53202(7) 0.0503(5) Uani 1 4 d . . .
C98 C 0.03393(14) 0.11081(15) 0.56415(8) 0.0508(5) Uani 1 4 d . . .
C99 C 0.1288(2) 0.00117(16) 0.54262(8) 0.0747(9) Uani 1 4 d . . .
C100 C 0.60326(11) 0.08928(10) 0.79131(6) 0.0289(4) Uani 1 4 d . . .
H3 H 0.25195 0.35141 0.57989 0.0424 Uiso 1 4 calc R . .
H4 H 0.33861 0.30499 0.52844 0.0458 Uiso 1 4 calc R . .
H5 H 0.49344 0.28484 0.55006 0.0421 Uiso 1 4 calc R . .
H6 H 0.56562 0.30626 0.62475 0.0353 Uiso 1 4 calc R . .
H10A H 0.61274 0.06006 0.76441 0.0347 Uiso 1 4 calc R . .
H10B H 0.62963 0.05837 0.81818 0.0347 Uiso 1 4 calc R . .
H10C H 0.63259 0.14229 0.79228 0.0347 Uiso 1 4 calc R . .
H19A H 0.42665 0.33803 0.84556 0.0464 Uiso 1 4 calc R . .
H19B H 0.49946 0.40969 0.85138 0.0464 Uiso 1 4 calc R . .
H19C H 0.53263 0.31775 0.85238 0.0464 Uiso 1 4 calc R . .
H23 H 0.76677 0.34959 0.91088 0.0389 Uiso 1 4 calc R . .
H24 H 0.87591 0.29457 0.96688 0.0456 Uiso 1 4 calc R . .
H26 H 0.91497 0.11362 0.88187 0.0442 Uiso 1 4 calc R . .
H27 H 0.81254 0.17401 0.82511 0.0405 Uiso 1 4 calc R . .
H29A H 0.93303 0.20838 1.01973 0.1081 Uiso 1 4 calc R . .
H29B H 1.02109 0.24842 1.00601 0.1081 Uiso 1 4 calc R . .
H29C H 1.02776 0.16118 1.02914 0.1081 Uiso 1 4 calc R . .
H30A H 1.05564 0.09786 0.93717 0.0669 Uiso 1 4 calc R . .
H30B H 0.96901 0.04645 0.94419 0.0669 Uiso 1 4 calc R . .
H30C H 1.04717 0.067 0.98632 0.0669 Uiso 1 4 calc R . .
H32 H 0.25465 0.27786 0.75663 0.0376 Uiso 1 4 calc R . .
H33 H 0.1346 0.28338 0.79545 0.0420 Uiso 1 4 calc R . .
H35 H 0.22738 0.49729 0.84906 0.0440 Uiso 1 4 calc R . .
H36 H 0.34862 0.49032 0.81197 0.0406 Uiso 1 4 calc R . .
H38A H 0.00643 0.30744 0.82009 0.0703 Uiso 1 4 calc R . .
H38B H -0.01208 0.32562 0.86953 0.0703 Uiso 1 4 calc R . .
H38C H 0.07568 0.27521 0.86317 0.0703 Uiso 1 4 calc R . .
H39A H 0.16702 0.37559 0.91571 0.0698 Uiso 1 4 calc R . .
H39B H 0.07397 0.42102 0.91828 0.0698 Uiso 1 4 calc R . .
H39C H 0.15642 0.46981 0.90417 0.0698 Uiso 1 4 calc R . .
H40A H -0.02438 0.47056 0.84753 0.0606 Uiso 1 4 calc R . .
H40B H 0.00277 0.45251 0.79981 0.0606 Uiso 1 4 calc R . .
H40C H 0.0604 0.51587 0.83351 0.0606 Uiso 1 4 calc R . .
H42 H 0.66368 0.44114 0.69083 0.0414 Uiso 1 4 calc R . .
H43 H 0.80288 0.42136 0.66939 0.0495 Uiso 1 4 calc R . .
H45 H 0.79256 0.18485 0.69917 0.0433 Uiso 1 4 calc R . .
H46 H 0.65418 0.20434 0.72088 0.0372 Uiso 1 4 calc R . .
H48A H 0.87384 0.314 0.60434 0.1691 Uiso 1 4 calc R . .
H48B H 0.97957 0.32605 0.62414 0.1691 Uiso 1 4 calc R . .
H48C H 0.90757 0.39128 0.63461 0.1691 Uiso 1 4 calc R . .
H49A H 0.95706 0.37928 0.71576 0.2056 Uiso 1 4 calc R . .
H49B H 1.03598 0.33437 0.6963 0.2056 Uiso 1 4 calc R . .
H49C H 0.98935 0.29101 0.73344 0.2056 Uiso 1 4 calc R . .
H50A H 1.00302 0.20237 0.66947 0.2013 Uiso 1 4 calc R . .
H50B H 0.90226 0.17289 0.64888 0.2013 Uiso 1 4 calc R . .
H50C H 0.93354 0.18205 0.70214 0.2013 Uiso 1 4 calc R . .
H53 H 0.13878 0.10397 0.88225 0.0519 Uiso 1 4 calc R . .
H54 H 0.00518 0.07492 0.83151 0.0605 Uiso 1 4 calc R . .
H55 H 0.00387 0.07096 0.75491 0.0520 Uiso 1 4 calc R . .
H56 H 0.13881 0.08587 0.72697 0.0390 Uiso 1 4 calc R . .
H72 H 0.64484 0.12948 0.63129 0.0370 Uiso 1 4 calc R . .
H73 H 0.65217 0.13396 0.55565 0.0387 Uiso 1 4 calc R . .
H75 H 0.38399 0.08025 0.52399 0.0409 Uiso 1 4 calc R . .
H76 H 0.37674 0.07737 0.59931 0.0403 Uiso 1 4 calc R . .
H78A H 0.65621 0.09226 0.48673 0.0530 Uiso 1 4 calc R . .
H78B H 0.6194 0.18234 0.47659 0.0530 Uiso 1 4 calc R . .
H78C H 0.59838 0.1146 0.43836 0.0530 Uiso 1 4 calc R . .
H79A H 0.39931 0.13977 0.45604 0.0533 Uiso 1 4 calc R . .
H79B H 0.41137 0.04373 0.45797 0.0533 Uiso 1 4 calc R . .
H79C H 0.45518 0.09561 0.42283 0.0533 Uiso 1 4 calc R . .
H81 H 0.61436 0.18719 0.86774 0.0328 Uiso 1 4 calc R . .
H82 H 0.70753 0.17008 0.937 0.0338 Uiso 1 4 calc R . .
H84 H 0.55537 -0.01864 0.9632 0.0323 Uiso 1 4 calc R . .
H85 H 0.46176 -0.00202 0.89353 0.0304 Uiso 1 4 calc R . .
H87A H 0.79406 -0.00464 0.98403 0.0880 Uiso 1 4 calc R . .
H87B H 0.83375 0.04233 1.02966 0.0880 Uiso 1 4 calc R . .
H87C H 0.81932 0.0891 0.9826 0.0880 Uiso 1 4 calc R . .
H88A H 0.74436 0.14848 1.05668 0.1181 Uiso 1 4 calc R . .
H88B H 0.64145 0.16366 1.03254 0.1181 Uiso 1 4 calc R . .
H88C H 0.72284 0.1916 1.00856 0.1181 Uiso 1 4 calc R . .
H89A H 0.70303 0.0099 1.0644 0.1426 Uiso 1 4 calc R . .
H89B H 0.67393 -0.04696 1.02138 0.1426 Uiso 1 4 calc R . .
H89C H 0.60338 0.01706 1.03459 0.1426 Uiso 1 4 calc R . .
H91 H 0.28335 0.21885 0.68569 0.0452 Uiso 1 4 calc R . .
H92 H 0.19496 0.21129 0.61461 0.0500 Uiso 1 4 calc R . .
H94 H 0.19405 -0.03103 0.62311 0.0350 Uiso 1 4 calc R . .
H95 H 0.28053 -0.02397 0.69486 0.0344 Uiso 1 4 calc R . .
H97A H 0.1342 0.14273 0.50165 0.0604 Uiso 1 4 calc R . .
H97B H 0.23345 0.12893 0.53086 0.0604 Uiso 1 4 calc R . .
H97C H 0.17015 0.19928 0.5441 0.0604 Uiso 1 4 calc R . .
H98A H -0.00311 0.10851 0.53388 0.0610 Uiso 1 4 calc R . .
H98B H 0.03351 0.16597 0.57584 0.0610 Uiso 1 4 calc R . .
H98C H 0.00896 0.07376 0.58397 0.0610 Uiso 1 4 calc R . .
H99A H 0.19002 -0.0152 0.53939 0.0897 Uiso 1 4 calc R . .
H99B H 0.08873 0.00056 0.51309 0.0897 Uiso 1 4 calc R . .
H99C H 0.10564 -0.03647 0.56279 0.0897 Uiso 1 4 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)
;
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
C25 N28 C29 120.5(2) yes . . .
C25 N28 C30 121.40(18) yes . . .
C29 N28 C30 117.98(19) yes . . .
C74 N77 C78 120.72(16) yes . . .
C74 N77 C79 119.97(18) yes . . .
C78 N77 C79 118.42(16) yes . . .
C2 C1 C13 106.38(14) yes . . .
C2 C1 C14 123.65(15) yes . . .
C13 C1 C14 129.60(17) yes . . .
C1 C2 C3 131.97(16) yes . . .
C1 C2 C7 108.36(14) yes . . .
C3 C2 C7 119.66(17) yes . . .
C2 C3 C4 119.05(17) yes . . .
C3 C4 C5 121.00(16) yes . . .
C4 C5 C6 120.84(19) yes . . .
C5 C6 C7 118.64(16) yes . . .
C2 C7 C6 120.78(14) yes . . .
C2 C7 C8 108.23(15) yes . . .
C6 C7 C8 130.87(15) yes . . .
C7 C8 C9 129.43(16) yes . . .
C7 C8 C13 108.84(13) yes . . .
C9 C8 C13 121.52(15) yes . . .
C8 C9 C10 117.54(15) yes . . .
C8 C9 C41 123.44(14) yes . . .
C10 C9 C41 119.02(13) yes . . .
C9 C10 C11 121.82(14) yes . . .
C9 C10 C20 118.99(16) yes . . .
C11 C10 C20 119.07(15) yes . . .
C10 C11 C12 120.10(16) yes . . .
C10 C11 C19 118.91(14) yes . . .
C12 C11 C19 120.96(16) yes . . .
C11 C12 C13 118.31(16) yes . . .
C11 C12 C31 117.04(16) yes . . .
C13 C12 C31 124.35(14) yes . . .
C1 C13 C8 107.21(15) yes . . .
C1 C13 C12 132.16(16) yes . . .
C8 C13 C12 120.50(14) yes . . .
C1 C14 C15 128.96(16) yes . . .
C1 C14 C17 121.52(17) yes . . .
C15 C14 C17 109.16(15) yes . . .
N16 C15 C14 168.3(2) yes . . .
N18 C17 C14 176.2(2) yes . . .
C10 C20 C21 174.11(19) yes . . .
C20 C21 C22 174.86(19) yes . . .
C21 C22 C23 121.03(16) yes . . .
C21 C22 C27 121.10(16) yes . . .
C23 C22 C27 117.64(15) yes . . .
C22 C23 C24 121.74(16) yes . . .
C23 C24 C25 120.75(17) yes . . .
N28 C25 C24 121.24(18) yes . . .
N28 C25 C26 121.43(18) yes . . .
C24 C25 C26 117.30(16) yes . . .
C25 C26 C27 121.29(18) yes . . .
C22 C27 C26 121.21(17) yes . . .
C12 C31 C32 120.40(16) yes . . .
C12 C31 C36 121.55(15) yes . . .
C32 C31 C36 117.72(17) yes . . .
C31 C32 C33 121.25(17) yes . . .
C32 C33 C34 121.11(17) yes . . .
C33 C34 C35 117.19(19) yes . . .
C33 C34 C37 122.63(17) yes . . .
C35 C34 C37 120.17(17) yes . . .
C34 C35 C36 121.81(18) yes . . .
C31 C36 C35 120.91(17) yes . . .
C34 C37 C38 112.65(18) yes . . .
C34 C37 C39 109.98(17) yes . . .
C34 C37 C40 108.33(17) yes . . .
C38 C37 C39 107.6(2) yes . . .
C38 C37 C40 109.42(18) yes . . .
C39 C37 C40 108.81(19) yes . . .
C9 C41 C42 120.45(15) yes . . .
C9 C41 C46 121.60(15) yes . . .
C42 C41 C46 117.87(17) yes . . .
C41 C42 C43 120.84(17) yes . . .
C42 C43 C44 121.57(19) yes . . .
C43 C44 C45 117.01(19) yes . . .
C43 C44 C47 121.04(19) yes . . .
C45 C44 C47 121.90(19) yes . . .
C44 C45 C46 121.71(17) yes . . .
C41 C46 C45 121.00(16) yes . . .
C44 C47 C48 112.3(2) yes . . .
C44 C47 C49 108.4(2) yes . . .
C44 C47 C50 113.7(3) yes . . .
C48 C47 C49 104.0(3) yes . . .
C48 C47 C50 116.9(4) yes . . .
C49 C47 C50 100.0(4) yes . . .
C52 C51 C63 105.81(13) yes . . .
C52 C51 C64 122.77(16) yes . . .
C63 C51 C64 130.58(15) yes . . .
C51 C52 C53 130.65(17) yes . . .
C51 C52 C57 108.72(15) yes . . .
C53 C52 C57 120.59(15) yes . . .
C52 C53 C54 118.6(2) yes . . .
C53 C54 C55 121.0(2) yes . . .
C54 C55 C56 120.96(17) yes . . .
C55 C56 C57 118.56(17) yes . . .
C52 C57 C56 120.22(17) yes . . .
C52 C57 C58 108.00(13) yes . . .
C56 C57 C58 131.65(17) yes . . .
C57 C58 C59 129.89(14) yes . . .
C57 C58 C63 108.72(14) yes . . .
C59 C58 C63 121.35(15) yes . . .
C58 C59 C60 118.20(13) yes . . .
C58 C59 C90 122.77(15) yes . . .
C60 C59 C90 119.02(15) yes . . .
C59 C60 C61 121.09(15) yes . . .
C59 C60 C69 117.31(13) yes . . .
C61 C60 C69 121.57(15) yes . . .
C60 C61 C62 119.98(15) yes . . .
C60 C61 C100 117.94(15) yes . . .
C62 C61 C100 122.04(13) yes . . .
C61 C62 C63 118.66(13) yes . . .
C61 C62 C80 119.53(14) yes . . .
C63 C62 C80 121.59(14) yes . . .
C51 C63 C58 107.22(13) yes . . .
C51 C63 C62 132.64(13) yes . . .
C58 C63 C62 120.14(15) yes . . .
C51 C64 C65 129.23(17) yes . . .
C51 C64 C67 122.20(15) yes . . .
C65 C64 C67 108.47(15) yes . . .
N66 C65 C64 167.5(2) yes . . .
N68 C67 C64 174.64(19) yes . . .
C60 C69 C70 171.94(17) yes . . .
C69 C70 C71 172.25(18) yes . . .
C70 C71 C72 123.99(15) yes . . .
C70 C71 C76 118.46(17) yes . . .
C72 C71 C76 117.50(17) yes . . .
C71 C72 C73 121.03(15) yes . . .
C72 C73 C74 121.52(18) yes . . .
N77 C74 C73 122.52(18) yes . . .
N77 C74 C75 120.40(16) yes . . .
C73 C74 C75 117.07(17) yes . . .
C74 C75 C76 121.24(16) yes . . .
C71 C76 C75 121.61(19) yes . . .
C62 C80 C81 121.27(14) yes . . .
C62 C80 C85 120.63(13) yes . . .
C81 C80 C85 118.06(13) yes . . .
C80 C81 C82 120.66(16) yes . . .
C81 C82 C83 121.60(15) yes . . .
C82 C83 C84 117.36(15) yes . . .
C82 C83 C86 119.58(14) yes . . .
C84 C83 C86 123.04(16) yes . . .
C83 C84 C85 121.30(16) yes . . .
C80 C85 C84 120.95(14) yes . . .
C83 C86 C87 109.34(17) yes . . .
C83 C86 C88 108.53(17) yes . . .
C83 C86 C89 112.07(17) yes . . .
C87 C86 C88 109.2(2) yes . . .
C87 C86 C89 108.6(2) yes . . .
C88 C86 C89 109.0(2) yes . . .
C59 C90 C91 120.99(14) yes . . .
C59 C90 C95 121.11(14) yes . . .
C91 C90 C95 117.89(14) yes . . .
C90 C91 C92 120.90(15) yes . . .
C91 C92 C93 121.80(16) yes . . .
C92 C93 C94 116.75(15) yes . . .
C92 C93 C96 120.43(15) yes . . .
C94 C93 C96 122.82(15) yes . . .
C93 C94 C95 121.85(15) yes . . .
C90 C95 C94 120.77(15) yes . . .
C93 C96 C97 110.33(15) yes . . .
C93 C96 C98 107.83(16) yes . . .
C93 C96 C99 111.77(16) yes . . .
C97 C96 C98 109.33(17) yes . . .
C97 C96 C99 109.93(19) yes . . .
C98 C96 C99 107.57(19) yes . . .
C2 C3 H3 120.493 no . . .
C4 C3 H3 120.453 no . . .
C3 C4 H4 119.488 no . . .
C5 C4 H4 119.513 no . . .
C4 C5 H5 119.572 no . . .
C6 C5 H5 119.583 no . . .
C5 C6 H6 120.669 no . . .
C7 C6 H6 120.691 no . . .
C11 C19 H19A 109.471 no . . .
C11 C19 H19B 109.477 no . . .
C11 C19 H19C 109.487 no . . .
H19A C19 H19B 109.458 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.463 no . . .
C22 C23 H23 119.125 no . . .
C24 C23 H23 119.135 no . . .
C23 C24 H24 119.616 no . . .
C25 C24 H24 119.632 no . . .
C25 C26 H26 119.351 no . . .
C27 C26 H26 119.355 no . . .
C22 C27 H27 119.389 no . . .
C26 C27 H27 119.397 no . . .
N28 C29 H29A 109.472 no . . .
N28 C29 H29B 109.466 no . . .
N28 C29 H29C 109.473 no . . .
H29A C29 H29B 109.479 no . . .
H29A C29 H29C 109.472 no . . .
H29B C29 H29C 109.466 no . . .
N28 C30 H30A 109.475 no . . .
N28 C30 H30B 109.463 no . . .
N28 C30 H30C 109.471 no . . .
H30A C30 H30B 109.476 no . . .
H30A C30 H30C 109.480 no . . .
H30B C30 H30C 109.463 no . . .
C31 C32 H32 119.386 no . . .
C33 C32 H32 119.364 no . . .
C32 C33 H33 119.454 no . . .
C34 C33 H33 119.440 no . . .
C34 C35 H35 119.091 no . . .
C36 C35 H35 119.100 no . . .
C31 C36 H36 119.549 no . . .
C35 C36 H36 119.545 no . . .
C37 C38 H38A 109.467 no . . .
C37 C38 H38B 109.474 no . . .
C37 C38 H38C 109.480 no . . .
H38A C38 H38B 109.482 no . . .
H38A C38 H38C 109.462 no . . .
H38B C38 H38C 109.463 no . . .
C37 C39 H39A 109.488 no . . .
C37 C39 H39B 109.474 no . . .
C37 C39 H39C 109.470 no . . .
H39A C39 H39B 109.457 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.469 no . . .
C37 C40 H40A 109.481 no . . .
C37 C40 H40B 109.472 no . . .
C37 C40 H40C 109.462 no . . .
H40A C40 H40B 109.466 no . . .
H40A C40 H40C 109.474 no . . .
H40B C40 H40C 109.472 no . . .
C41 C42 H42 119.577 no . . .
C43 C42 H42 119.586 no . . .
C42 C43 H43 119.206 no . . .
C44 C43 H43 119.225 no . . .
C44 C45 H45 119.143 no . . .
C46 C45 H45 119.150 no . . .
C41 C46 H46 119.497 no . . .
C45 C46 H46 119.504 no . . .
C47 C48 H48A 109.464 no . . .
C47 C48 H48B 109.462 no . . .
C47 C48 H48C 109.469 no . . .
H48A C48 H48B 109.480 no . . .
H48A C48 H48C 109.477 no . . .
H48B C48 H48C 109.475 no . . .
C47 C49 H49A 109.465 no . . .
C47 C49 H49B 109.480 no . . .
C47 C49 H49C 109.476 no . . .
H49A C49 H49B 109.464 no . . .
H49A C49 H49C 109.462 no . . .
H49B C49 H49C 109.480 no . . .
C47 C50 H50A 109.468 no . . .
C47 C50 H50B 109.467 no . . .
C47 C50 H50C 109.480 no . . .
H50A C50 H50B 109.469 no . . .
H50A C50 H50C 109.465 no . . .
H50B C50 H50C 109.478 no . . .
C52 C53 H53 120.709 no . . .
C54 C53 H53 120.721 no . . .
C53 C54 H54 119.509 no . . .
C55 C54 H54 119.510 no . . .
C54 C55 H55 119.509 no . . .
C56 C55 H55 119.530 no . . .
C55 C56 H56 120.714 no . . .
C57 C56 H56 120.730 no . . .
C71 C72 H72 119.480 no . . .
C73 C72 H72 119.486 no . . .
C72 C73 H73 119.231 no . . .
C74 C73 H73 119.246 no . . .
C74 C75 H75 119.384 no . . .
C76 C75 H75 119.380 no . . .
C71 C76 H76 119.194 no . . .
C75 C76 H76 119.194 no . . .
N77 C78 H78A 109.476 no . . .
N77 C78 H78B 109.468 no . . .
N77 C78 H78C 109.469 no . . .
H78A C78 H78B 109.479 no . . .
H78A C78 H78C 109.462 no . . .
H78B C78 H78C 109.473 no . . .
N77 C79 H79A 109.475 no . . .
N77 C79 H79B 109.470 no . . .
N77 C79 H79C 109.465 no . . .
H79A C79 H79B 109.482 no . . .
H79A C79 H79C 109.472 no . . .
H79B C79 H79C 109.464 no . . .
C80 C81 H81 119.675 no . . .
C82 C81 H81 119.665 no . . .
C81 C82 H82 119.193 no . . .
C83 C82 H82 119.202 no . . .
C83 C84 H84 119.363 no . . .
C85 C84 H84 119.335 no . . .
C80 C85 H85 119.518 no . . .
C84 C85 H85 119.537 no . . .
C86 C87 H87A 109.478 no . . .
C86 C87 H87B 109.473 no . . .
C86 C87 H87C 109.465 no . . .
H87A C87 H87B 109.482 no . . .
H87A C87 H87C 109.458 no . . .
H87B C87 H87C 109.471 no . . .
C86 C88 H88A 109.478 no . . .
C86 C88 H88B 109.467 no . . .
C86 C88 H88C 109.475 no . . .
H88A C88 H88B 109.472 no . . .
H88A C88 H88C 109.465 no . . .
H88B C88 H88C 109.469 no . . .
C86 C89 H89A 109.476 no . . .
C86 C89 H89B 109.477 no . . .
C86 C89 H89C 109.467 no . . .
H89A C89 H89B 109.478 no . . .
H89A C89 H89C 109.464 no . . .
H89B C89 H89C 109.465 no . . .
C90 C91 H91 119.565 no . . .
C92 C91 H91 119.537 no . . .
C91 C92 H92 119.111 no . . .
C93 C92 H92 119.094 no . . .
C93 C94 H94 119.061 no . . .
C95 C94 H94 119.088 no . . .
C90 C95 H95 119.604 no . . .
C94 C95 H95 119.629 no . . .
C96 C97 H97A 109.463 no . . .
C96 C97 H97B 109.477 no . . .
C96 C97 H97C 109.473 no . . .
H97A C97 H97B 109.472 no . . .
H97A C97 H97C 109.472 no . . .
H97B C97 H97C 109.471 no . . .
C96 C98 H98A 109.463 no . . .
C96 C98 H98B 109.470 no . . .
C96 C98 H98C 109.471 no . . .
H98A C98 H98B 109.465 no . . .
H98A C98 H98C 109.468 no . . .
H98B C98 H98C 109.490 no . . .
C96 C99 H99A 109.462 no . . .
C96 C99 H99B 109.471 no . . .
C96 C99 H99C 109.467 no . . .
H99A C99 H99B 109.468 no . . .
H99A C99 H99C 109.473 no . . .
H99B C99 H99C 109.486 no . . .
C61 C100 H10A 109.467 no . . .
C61 C100 H10B 109.472 no . . .
C61 C100 H10C 109.477 no . . .
H10A C100 H10B 109.463 no . . .
H10A C100 H10C 109.482 no . . .
H10B C100 H10C 109.468 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
N16 C15 1.155(3) yes . .
N18 C17 1.147(3) yes . .
N28 C25 1.371(2) yes . .
N28 C29 1.430(3) yes . .
N28 C30 1.441(3) yes . .
N66 C65 1.148(2) yes . .
N68 C67 1.149(3) yes . .
N77 C74 1.370(2) yes . .
N77 C78 1.447(3) yes . .
N77 C79 1.451(3) yes . .
C1 C2 1.483(3) yes . .
C1 C13 1.482(2) yes . .
C1 C14 1.372(2) yes . .
C2 C3 1.396(2) yes . .
C2 C7 1.406(2) yes . .
C3 C4 1.387(3) yes . .
C4 C5 1.380(3) yes . .
C5 C6 1.392(2) yes . .
C6 C7 1.390(3) yes . .
C7 C8 1.475(2) yes . .
C8 C9 1.383(2) yes . .
C8 C13 1.423(2) yes . .
C9 C10 1.415(2) yes . .
C9 C41 1.492(2) yes . .
C10 C11 1.406(3) yes . .
C10 C20 1.435(2) yes . .
C11 C12 1.412(2) yes . .
C11 C19 1.503(3) yes . .
C12 C13 1.404(3) yes . .
C12 C31 1.491(3) yes . .
C14 C15 1.429(3) yes . .
C14 C17 1.441(2) yes . .
C20 C21 1.204(2) yes . .
C21 C22 1.430(2) yes . .
C22 C23 1.392(2) yes . .
C22 C27 1.399(3) yes . .
C23 C24 1.381(2) yes . .
C24 C25 1.407(3) yes . .
C25 C26 1.408(3) yes . .
C26 C27 1.377(2) yes . .
C31 C32 1.385(2) yes . .
C31 C36 1.397(3) yes . .
C32 C33 1.395(3) yes . .
C33 C34 1.392(3) yes . .
C34 C35 1.394(3) yes . .
C34 C37 1.539(3) yes . .
C35 C36 1.380(3) yes . .
C37 C38 1.515(3) yes . .
C37 C39 1.538(3) yes . .
C37 C40 1.525(3) yes . .
C41 C42 1.386(3) yes . .
C41 C46 1.391(2) yes . .
C42 C43 1.390(3) yes . .
C43 C44 1.392(3) yes . .
C44 C45 1.389(3) yes . .
C44 C47 1.541(3) yes . .
C45 C46 1.383(3) yes . .
C47 C48 1.447(6) yes . .
C47 C49 1.532(5) yes . .
C47 C50 1.476(6) yes . .
C51 C52 1.482(2) yes . .
C51 C63 1.480(2) yes . .
C51 C64 1.366(2) yes . .
C52 C53 1.393(3) yes . .
C52 C57 1.401(3) yes . .
C53 C54 1.384(3) yes . .
C54 C55 1.380(3) yes . .
C55 C56 1.394(3) yes . .
C56 C57 1.389(2) yes . .
C57 C58 1.473(2) yes . .
C58 C59 1.377(2) yes . .
C58 C63 1.420(2) yes . .
C59 C60 1.416(2) yes . .
C59 C90 1.489(2) yes . .
C60 C61 1.412(2) yes . .
C60 C69 1.426(3) yes . .
C61 C62 1.406(2) yes . .
C61 C100 1.506(2) yes . .
C62 C63 1.406(2) yes . .
C62 C80 1.485(2) yes . .
C64 C65 1.434(2) yes . .
C64 C67 1.442(3) yes . .
C69 C70 1.210(3) yes . .
C70 C71 1.424(3) yes . .
C71 C72 1.401(3) yes . .
C71 C76 1.401(2) yes . .
C72 C73 1.382(3) yes . .
C73 C74 1.404(2) yes . .
C74 C75 1.409(3) yes . .
C75 C76 1.374(3) yes . .
C80 C81 1.397(2) yes . .
C80 C85 1.386(2) yes . .
C81 C82 1.377(2) yes . .
C82 C83 1.398(3) yes . .
C83 C84 1.388(2) yes . .
C83 C86 1.534(2) yes . .
C84 C85 1.389(2) yes . .
C86 C87 1.494(3) yes . .
C86 C88 1.510(4) yes . .
C86 C89 1.496(5) yes . .
C90 C91 1.387(2) yes . .
C90 C95 1.386(2) yes . .
C91 C92 1.381(2) yes . .
C92 C93 1.391(2) yes . .
C93 C94 1.386(2) yes . .
C93 C96 1.534(2) yes . .
C94 C95 1.385(2) yes . .
C96 C97 1.520(3) yes . .
C96 C98 1.537(3) yes . .
C96 C99 1.522(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 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 . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C94 H94 0.950 no . .
C95 H95 0.950 no . .
C97 H97A 0.980 no . .
C97 H97B 0.980 no . .
C97 H97C 0.980 no . .
C98 H98A 0.980 no . .
C98 H98B 0.980 no . .
C98 H98C 0.980 no . .
C99 H99A 0.980 no . .
C99 H99B 0.980 no . .
C99 H99C 0.980 no . .
C100 H10A 0.980 no . .
C100 H10B 0.980 no . .
C100 H10C 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
N16 C17 3.245(3) no . .
N16 C31 3.281(2) no . .
N16 C35 3.335(3) no . .
N16 C36 3.116(3) no . .
N18 C1 3.529(2) no . .
N18 C3 3.320(3) no . .
N18 C15 3.313(3) no . .
N66 C67 3.212(2) no . .
N66 C80 3.256(2) no . .
N66 C81 3.163(3) no . .
N66 C82 3.199(3) no . .
N66 C83 3.334(2) no . .
N66 C84 3.432(2) no . .
N66 C85 3.398(2) no . .
N68 C51 3.546(3) no . .
N68 C53 3.357(3) no . .
N68 C65 3.288(3) no . .
C1 C31 3.244(3) no . .
C1 C32 3.598(3) no . .
C2 C5 2.777(3) no . .
C2 C17 2.954(3) no . .
C3 C6 2.808(3) no . .
C3 C14 3.191(3) no . .
C3 C17 2.959(3) no . .
C4 C7 2.766(2) no . .
C6 C9 3.262(2) no . .
C6 C41 3.189(2) no . .
C6 C42 3.519(2) no . .
C7 C41 3.152(2) no . .
C8 C11 2.796(2) no . .
C8 C42 3.298(3) no . .
C8 C46 3.521(2) no . .
C9 C12 2.861(3) no . .
C9 C21 3.565(2) no . .
C10 C13 2.783(2) no . .
C10 C42 3.447(3) no . .
C10 C46 3.255(3) no . .
C11 C21 3.514(2) no . .
C11 C32 3.447(2) no . .
C11 C36 3.166(3) no . .
C12 C14 3.321(2) no . .
C12 C15 3.412(2) no . .
C13 C15 3.221(2) no . .
C13 C32 3.256(3) no . .
C14 C31 3.346(2) no . .
C14 C32 3.537(3) no . .
C15 C31 2.924(2) no . .
C15 C32 3.230(3) no . .
C15 C36 3.242(3) no . .
C19 C20 2.831(3) no . .
C19 C21 3.506(3) no . .
C19 C31 2.865(2) no . .
C19 C36 3.093(3) no . .
C20 C23 3.555(2) no . .
C20 C27 3.557(2) no . .
C20 C41 2.838(2) no . .
C20 C46 3.190(3) no . .
C22 C25 2.834(2) no . .
C23 C26 2.760(3) no . .
C24 C27 2.769(3) no . .
C24 C29 2.828(3) no . .
C26 C30 2.857(3) no . .
C31 C34 2.833(3) no . .
C32 C35 2.751(3) no . .
C33 C36 2.759(3) no . .
C33 C38 2.894(4) no . .
C33 C40 3.504(3) no . .
C35 C39 2.990(4) no . .
C35 C40 3.112(3) no . .
C41 C44 2.829(3) no . .
C42 C45 2.751(3) no . .
C43 C46 2.749(3) no . .
C43 C48 2.957(5) no . .
C43 C49 3.157(4) no . .
C45 C49 3.471(5) no . .
C45 C50 2.874(6) no . .
C51 C80 3.200(2) no . .
C51 C85 3.408(2) no . .
C52 C55 2.761(2) no . .
C52 C67 2.936(3) no . .
C53 C56 2.810(3) no . .
C53 C64 3.160(2) no . .
C53 C67 2.949(3) no . .
C54 C57 2.768(3) no . .
C56 C59 3.281(3) no . .
C56 C90 3.188(3) no . .
C56 C95 3.490(3) no . .
C57 C90 3.132(3) no . .
C58 C61 2.797(2) no . .
C58 C91 3.396(2) no . .
C58 C95 3.382(2) no . .
C59 C62 2.848(2) no . .
C59 C70 3.453(3) no . .
C60 C63 2.786(2) no . .
C60 C91 3.355(2) no . .
C60 C95 3.359(2) no . .
C61 C81 3.132(2) no . .
C61 C85 3.561(2) no . .
C62 C64 3.348(3) no . .
C62 C65 3.429(2) no . .
C63 C65 3.239(2) no . .
C63 C85 3.128(2) no . .
C64 C80 3.364(2) no . .
C64 C85 3.430(2) no . .
C65 C80 2.913(2) no . .
C65 C81 3.277(3) no . .
C65 C84 3.500(2) no . .
C65 C85 3.056(2) no . .
C69 C76 3.460(3) no . .
C69 C90 2.794(2) no . .
C69 C91 3.388(3) no . .
C69 C95 3.437(2) no . .
C69 C100 2.869(2) no . .
C70 C90 3.387(3) no . .
C71 C74 2.839(3) no . .
C72 C75 2.769(2) no . .
C73 C76 2.761(3) no . .
C73 C78 2.866(3) no . .
C75 C79 2.812(3) no . .
C80 C83 2.823(2) no . .
C80 C100 2.938(3) no . .
C81 C84 2.759(3) no . .
C81 C100 3.055(3) no . .
C82 C85 2.753(2) no . .
C82 C87 3.072(3) no . .
C82 C88 2.962(3) no . .
C84 C87 3.541(3) no . .
C84 C89 2.863(3) no . .
C90 C93 2.826(2) no . .
C91 C94 2.744(2) no . .
C92 C95 2.744(2) no . .
C92 C97 2.946(3) no . .
C92 C98 3.164(3) no . .
C94 C98 3.455(3) no . .
C94 C99 2.877(3) no . .
N18 C30 3.541(3) no . 2_656
N28 C87 3.507(4) no . .
N66 N77 3.252(2) no . 4_555
N66 C78 3.319(3) no . 4_555
N66 C79 3.238(3) no . 4_555
N68 C30 3.597(3) no . 1_455
N77 N66 3.252(2) no . 4_554
N77 C74 3.555(2) no . 3_656
N77 C75 3.436(3) no . 3_656
C6 C71 3.527(2) no . .
C6 C72 3.524(2) no . .
C15 C100 3.468(2) no . 2_656
C22 C81 3.520(2) no . .
C29 C98 3.599(4) no . 4_655
C30 N18 3.541(3) no . 2_646
C30 N68 3.597(3) no . 1_655
C64 C89 3.443(5) no . 3_657
C67 C89 3.505(5) no . 3_657
C71 C6 3.527(2) no . .
C72 C6 3.524(2) no . .
C74 N77 3.555(2) no . 3_656
C74 C79 3.399(3) no . 3_656
C75 N77 3.436(3) no . 3_656
C75 C79 3.565(3) no . 3_656
C78 N66 3.319(3) no . 4_554
C79 N66 3.238(3) no . 4_554
C79 C74 3.399(3) no . 3_656
C79 C75 3.565(3) no . 3_656
C81 C22 3.520(2) no . .
C87 N28 3.507(4) no . .
C89 C64 3.443(5) no . 3_657
C89 C67 3.505(5) no . 3_657
C98 C29 3.599(4) no . 4_454
C100 C15 3.468(2) no . 2_646
N16 H36 3.4021 no . .
N18 H3 2.5015 no . .
N28 H24 2.6115 no . .
N28 H26 2.6111 no . .
N66 H88B 3.2425 no . .
N68 H53 2.6220 no . .
N77 H73 2.6254 no . .
N77 H75 2.5929 no . .
C1 H3 2.8841 no . .
C1 H32 3.3597 no . .
C2 H4 3.2564 no . .
C2 H6 3.2910 no . .
C3 H5 3.2609 no . .
C4 H6 3.2689 no . .
C5 H3 3.2655 no . .
C6 H4 3.2631 no . .
C7 H3 3.2849 no . .
C7 H5 3.2510 no . .
C8 H6 2.8567 no . .
C8 H42 3.2245 no . .
C9 H6 3.0945 no . .
C9 H42 2.6519 no . .
C9 H46 2.6775 no . .
C10 H19A 3.2576 no . .
C10 H19B 2.9538 no . .
C10 H19C 2.5834 no . .
C10 H42 3.5473 no . .
C10 H46 3.2199 no . .
C11 H32 3.5900 no . .
C11 H36 3.1129 no . .
C12 H19A 2.6284 no . .
C12 H19B 2.9785 no . .
C12 H19C 3.2839 no . .
C12 H32 2.6485 no . .
C12 H36 2.6851 no . .
C13 H32 3.1120 no . .
C14 H3 3.0255 no . .
C14 H32 3.4806 no . .
C15 H32 3.5451 no . .
C15 H36 3.5724 no . .
C17 H3 2.3871 no . .
C19 H36 3.0348 no . .
C20 H19B 3.1728 no . .
C20 H19C 2.4313 no . .
C20 H23 3.5178 no . .
C20 H27 3.5254 no . .
C20 H46 3.1599 no . .
C21 H19C 2.8351 no . .
C21 H23 2.6231 no . .
C21 H27 2.6369 no . .
C21 H46 3.5743 no . .
C22 H24 3.2729 no . .
C22 H26 3.2697 no . .
C23 H27 3.2487 no . .
C24 H26 3.2651 no . .
C24 H29A 2.6862 no . .
C24 H29B 2.8596 no . .
C25 H23 3.2747 no . .
C25 H27 3.2785 no . .
C25 H29A 2.6468 no . .
C25 H29B 2.7127 no . .
C25 H29C 3.2315 no . .
C25 H30A 2.7445 no . .
C25 H30B 2.6620 no . .
C25 H30C 3.2451 no . .
C26 H24 3.2667 no . .
C26 H30A 2.9043 no . .
C26 H30B 2.7111 no . .
C27 H23 3.2483 no . .
C29 H24 2.4985 no . .
C29 H30A 3.0292 no . .
C29 H30B 3.1481 no . .
C29 H30C 2.4698 no . .
C30 H26 2.5234 no . .
C30 H29A 3.1416 no . .
C30 H29B 3.0390 no . .
C30 H29C 2.4637 no . .
C31 H19A 2.4606 no . .
C31 H19B 3.2092 no . .
C31 H33 3.2715 no . .
C31 H35 3.2663 no . .
C32 H19A 3.0783 no . .
C32 H36 3.2422 no . .
C33 H35 3.2389 no . .
C33 H38A 2.7798 no . .
C33 H38C 2.8187 no . .
C33 H40B 3.3639 no . .
C34 H32 3.2768 no . .
C34 H36 3.2741 no . .
C34 H38A 2.7634 no . .
C34 H38B 3.3792 no . .
C34 H38C 2.7096 no . .
C34 H39A 2.7005 no . .
C34 H39B 3.3667 no . .
C34 H39C 2.7129 no . .
C34 H40A 3.3379 no . .
C34 H40B 2.6679 no . .
C34 H40C 2.6582 no . .
C35 H19A 3.4218 no . .
C35 H33 3.2412 no . .
C35 H39A 3.1857 no . .
C35 H39C 2.7038 no . .
C35 H40B 3.4053 no . .
C35 H40C 2.8137 no . .
C36 H19A 2.6754 no . .
C36 H19B 3.0331 no . .
C36 H32 3.2427 no . .
C37 H33 2.7297 no . .
C37 H35 2.6766 no . .
C38 H33 2.5258 no . .
C38 H39A 2.6762 no . .
C38 H39B 2.6169 no . .
C38 H39C 3.3165 no . .
C38 H40A 2.6502 no . .
C38 H40B 2.6879 no . .
C38 H40C 3.3289 no . .
C39 H35 2.7578 no . .
C39 H38A 3.3203 no . .
C39 H38B 2.6014 no . .
C39 H38C 2.6807 no . .
C39 H40A 2.6707 no . .
C39 H40B 3.3428 no . .
C39 H40C 2.6731 no . .
C40 H35 3.0115 no . .
C40 H38A 2.6429 no . .
C40 H38B 2.6909 no . .
C40 H38C 3.3306 no . .
C40 H39A 3.3400 no . .
C40 H39B 2.6930 no . .
C40 H39C 2.6577 no . .
C41 H6 2.6034 no . .
C41 H43 3.2637 no . .
C41 H45 3.2634 no . .
C42 H6 2.8532 no . .
C42 H46 3.2395 no . .
C43 H6 3.4494 no . .
C43 H45 3.2336 no . .
C43 H48A 3.1449 no . .
C43 H48C 2.6544 no . .
C43 H49A 2.7728 no . .
C44 H42 3.2779 no . .
C44 H46 3.2703 no . .
C44 H48A 2.6842 no . .
C44 H48B 3.3284 no . .
C44 H48C 2.6555 no . .
C44 H49A 2.5555 no . .
C44 H49B 3.3286 no . .
C44 H49C 2.8031 no . .
C44 H50A 3.3590 no . .
C44 H50B 2.7879 no . .
C44 H50C 2.6582 no . .
C45 H6 3.5776 no . .
C45 H43 3.2336 no . .
C45 H49C 3.4275 no . .
C45 H50B 2.9226 no . .
C45 H50C 2.6412 no . .
C46 H6 3.0122 no . .
C46 H42 3.2405 no . .
C47 H43 2.6963 no . .
C47 H45 2.7091 no . .
C48 H43 2.6973 no . .
C48 H49A 2.6608 no . .
C48 H49B 2.4151 no . .
C48 H49C 3.1931 no . .
C48 H50A 2.6860 no . .
C48 H50B 2.7432 no . .
C48 H50C 3.3072 no . .
C49 H43 3.1011 no . .
C49 H48A 3.2259 no . .
C49 H48B 2.5164 no . .
C49 H48C 2.4984 no . .
C49 H50A 2.4161 no . .
C49 H50B 3.1919 no . .
C49 H50C 2.4898 no . .
C50 H45 2.4982 no . .
C50 H48A 2.7923 no . .
C50 H48B 2.6306 no . .
C50 H48C 3.3057 no . .
C50 H49A 3.1629 no . .
C50 H49B 2.6166 no . .
C50 H49C 2.3379 no . .
C51 H53 2.8598 no . .
C51 H85 3.1456 no . .
C52 H54 3.2466 no . .
C52 H56 3.2804 no . .
C53 H55 3.2565 no . .
C54 H56 3.2714 no . .
C55 H53 3.2637 no . .
C56 H54 3.2656 no . .
C57 H53 3.2870 no . .
C57 H55 3.2507 no . .
C58 H56 2.8697 no . .
C58 H91 3.4146 no . .
C58 H95 3.3885 no . .
C59 H56 3.1246 no . .
C59 H91 2.6607 no . .
C59 H95 2.6634 no . .
C60 H10A 2.5635 no . .
C60 H10B 3.2494 no . .
C60 H10C 2.9607 no . .
C60 H91 3.3834 no . .
C60 H95 3.3949 no . .
C61 H81 2.9925 no . .
C62 H10A 3.2938 no . .
C62 H10B 2.6525 no . .
C62 H10C 2.9803 no . .
C62 H81 2.6755 no . .
C62 H85 2.6498 no . .
C63 H85 2.9580 no . .
C64 H53 2.9957 no . .
C64 H85 3.3824 no . .
C65 H85 3.3891 no . .
C67 H53 2.4218 no . .
C69 H10A 2.4772 no . .
C69 H10C 3.1957 no . .
C69 H76 3.3535 no . .
C69 H91 3.5111 no . .
C69 H95 3.5973 no . .
C70 H10A 3.1242 no . .
C70 H72 2.6881 no . .
C70 H76 2.5781 no . .
C71 H73 3.2734 no . .
C71 H75 3.2728 no . .
C72 H76 3.2560 no . .
C73 H75 3.2616 no . .
C73 H78A 2.7126 no . .
C73 H78B 2.9223 no . .
C74 H72 3.2822 no . .
C74 H76 3.2757 no . .
C74 H78A 2.6594 no . .
C74 H78B 2.7350 no . .
C74 H78C 3.2437 no . .
C74 H79A 2.6836 no . .
C74 H79B 2.6928 no . .
C74 H79C 3.2427 no . .
C75 H73 3.2613 no . .
C75 H79A 2.7901 no . .
C75 H79B 2.7193 no . .
C75 H97B 3.0774 no . .
C76 H72 3.2578 no . .
C76 H97B 3.2682 no . .
C78 H73 2.5395 no . .
C78 H79A 3.0592 no . .
C78 H79B 3.1726 no . .
C78 H79C 2.4976 no . .
C79 H75 2.4631 no . .
C79 H78A 3.2060 no . .
C79 H78B 3.0136 no . .
C79 H78C 2.5096 no . .
C80 H10B 2.5631 no . .
C80 H10C 3.2672 no . .
C80 H82 3.2628 no . .
C80 H84 3.2650 no . .
C81 H10B 2.6388 no . .
C81 H10C 2.9969 no . .
C81 H85 3.2482 no . .
C82 H10B 3.5276 no . .
C82 H84 3.2423 no . .
C82 H87A 3.3386 no . .
C82 H87C 2.7789 no . .
C82 H88B 3.2332 no . .
C82 H88C 2.6122 no . .
C83 H81 3.2746 no . .
C83 H85 3.2702 no . .
C83 H87A 2.6455 no . .
C83 H87B 3.3239 no . .
C83 H87C 2.6594 no . .
C83 H88A 3.3247 no . .
C83 H88B 2.6810 no . .
C83 H88C 2.6216 no . .
C83 H89A 3.3520 no . .
C83 H89B 2.7605 no . .
C83 H89C 2.6520 no . .
C84 H82 3.2397 no . .
C84 H87A 3.4251 no . .
C84 H88B 3.5568 no . .
C84 H89B 2.8322 no . .
C84 H89C 2.6943 no . .
C85 H10B 3.3928 no . .
C85 H81 3.2476 no . .
C86 H82 2.6681 no . .
C86 H84 2.7292 no . .
C87 H82 2.9274 no . .
C87 H88A 2.6159 no . .
C87 H88B 3.2964 no . .
C87 H88C 2.6607 no . .
C87 H89A 2.6654 no . .
C87 H89B 2.5675 no . .
C87 H89C 3.2783 no . .
C88 H82 2.7791 no . .
C88 H87A 3.2999 no . .
C88 H87B 2.6517 no . .
C88 H87C 2.6167 no . .
C88 H89A 2.5767 no . .
C88 H89B 3.2958 no . .
C88 H89C 2.6910 no . .
C89 H84 2.4978 no . .
C89 H87A 2.6420 no . .
C89 H87B 2.5886 no . .
C89 H87C 3.2803 no . .
C89 H88A 2.6476 no . .
C89 H88B 2.6242 no . .
C89 H88C 3.2963 no . .
C90 H56 2.6148 no . .
C90 H76 3.4722 no . .
C90 H92 3.2569 no . .
C90 H94 3.2587 no . .
C91 H56 3.0392 no . .
C91 H76 3.3762 no . .
C91 H95 3.2371 no . .
C92 H56 3.5513 no . .
C92 H76 3.1246 no . .
C92 H94 3.2269 no . .
C92 H97B 3.1373 no . .
C92 H97C 2.6450 no . .
C92 H98B 2.8911 no . .
C92 H98C 3.4572 no . .
C93 H76 2.9311 no . .
C93 H91 3.2710 no . .
C93 H95 3.2713 no . .
C93 H97A 3.3536 no . .
C93 H97B 2.7035 no . .
C93 H97C 2.6851 no . .
C93 H98A 3.3360 no . .
C93 H98B 2.6680 no . .
C93 H98C 2.6541 no . .
C93 H99A 2.7591 no . .
C93 H99B 3.3694 no . .
C93 H99C 2.6873 no . .
C94 H56 3.3458 no . .
C94 H76 3.0284 no . .
C94 H92 3.2263 no . .
C94 H98C 3.2819 no . .
C94 H99A 2.9270 no . .
C94 H99C 2.6442 no . .
C95 H56 2.7826 no . .
C95 H76 3.2984 no . .
C95 H91 3.2368 no . .
C96 H92 2.6758 no . .
C96 H94 2.7184 no . .
C97 H75 3.4201 no . .
C97 H76 3.5469 no . .
C97 H92 2.6964 no . .
C97 H98A 2.6877 no . .
C97 H98B 2.6738 no . .
C97 H98C 3.3409 no . .
C97 H99A 2.6638 no . .
C97 H99B 2.6945 no . .
C97 H99C 3.3373 no . .
C98 H92 3.0928 no . .
C98 H94 3.5886 no . .
C98 H97A 2.6793 no . .
C98 H97B 3.3443 no . .
C98 H97C 2.6742 no . .
C98 H99A 3.3243 no . .
C98 H99B 2.6210 no . .
C98 H99C 2.6689 no . .
C99 H94 2.5085 no . .
C99 H97A 2.6603 no . .
C99 H97B 2.6973 no . .
C99 H97C 3.3375 no . .
C99 H98A 2.6361 no . .
C99 H98B 3.3219 no . .
C99 H98C 2.6606 no . .
C100 H81 2.8046 no . .
H3 H4 2.3364 no . .
H4 H5 2.3171 no . .
H5 H6 2.3452 no . .
H6 H42 3.1717 no . .
H6 H46 3.4123 no . .
H10B H81 2.6422 no . .
H10C H81 2.4652 no . .
H19A H32 3.5092 no . .
H19A H36 2.8846 no . .
H19B H36 2.7060 no . .
H23 H24 2.3135 no . .
H24 H29A 2.1957 no . .
H24 H29B 2.4023 no . .
H24 H29C 3.4675 no . .
H26 H27 2.3090 no . .
H26 H30A 2.4515 no . .
H26 H30B 2.2101 no . .
H26 H30C 3.4921 no . .
H29A H30C 3.1748 no . .
H29B H30A 3.3508 no . .
H29B H30C 3.1016 no . .
H29C H30A 3.0753 no . .
H29C H30B 3.1868 no . .
H29C H30C 2.0826 no . .
H32 H33 2.3279 no . .
H33 H38A 2.2237 no . .
H33 H38B 3.4919 no . .
H33 H38C 2.3822 no . .
H33 H40B 3.4451 no . .
H35 H36 2.3110 no . .
H35 H39A 3.1033 no . .
H35 H39C 2.1870 no . .
H35 H40B 3.5011 no . .
H35 H40C 2.4804 no . .
H38A H39A 3.5865 no . .
H38A H39B 3.5041 no . .
H38A H40A 2.8883 no . .
H38A H40B 2.4775 no . .
H38A H40C 3.5511 no . .
H38B H39A 2.9088 no . .
H38B H39B 2.3731 no . .
H38B H39C 3.4935 no . .
H38B H40A 2.4884 no . .
H38B H40B 3.0155 no . .
H38B H40C 3.5688 no . .
H38C H39A 2.5218 no . .
H38C H39B 2.9375 no . .
H38C H39C 3.5822 no . .
H38C H40A 3.5605 no . .
H38C H40B 3.5658 no . .
H39A H40A 3.5740 no . .
H39A H40C 3.5589 no . .
H39B H40A 2.5023 no . .
H39B H40B 3.5845 no . .
H39B H40C 2.9830 no . .
H39C H40A 2.9270 no . .
H39C H40B 3.5591 no . .
H39C H40C 2.4670 no . .
H42 H43 2.3222 no . .
H43 H48A 2.9917 no . .
H43 H48B 3.5696 no . .
H43 H48C 2.1065 no . .
H43 H49A 2.5687 no . .
H45 H46 2.3135 no . .
H45 H49C 3.4268 no . .
H45 H50A 3.4518 no . .
H45 H50B 2.4486 no . .
H45 H50C 2.1005 no . .
H48A H49A 3.5408 no . .
H48A H49B 3.3558 no . .
H48A H50A 3.1046 no . .
H48A H50B 2.6918 no . .
H48B H49A 2.9884 no . .
H48B H49B 2.1952 no . .
H48B H49C 3.3353 no . .
H48B H50A 2.4539 no . .
H48B H50B 2.9430 no . .
H48B H50C 3.5133 no . .
H48C H49A 2.4386 no . .
H48C H49B 2.5978 no . .
H48C H49C 3.4420 no . .
H48C H50A 3.5196 no . .
H49A H50A 3.3734 no . .
H49A H50C 3.3026 no . .
H49B H50A 2.3521 no . .
H49B H50B 3.4877 no . .
H49B H50C 2.9758 no . .
H49C H50A 2.4685 no . .
H49C H50B 3.2926 no . .
H49C H50C 2.1352 no . .
H53 H54 2.3373 no . .
H54 H55 2.3160 no . .
H55 H56 2.3474 no . .
H56 H91 3.4812 no . .
H56 H95 3.0888 no . .
H72 H73 2.3138 no . .
H73 H78A 2.2090 no . .
H73 H78B 2.4846 no . .
H73 H78C 3.5063 no . .
H75 H76 2.3031 no . .
H75 H79A 2.3304 no . .
H75 H79B 2.1985 no . .
H75 H79C 3.4347 no . .
H75 H97B 2.4428 no . .
H75 H99A 3.4185 no . .
H76 H94 3.4620 no . .
H76 H97B 2.8261 no . .
H76 H99A 3.4054 no . .
H78A H79C 3.2666 no . .
H78B H79A 3.3198 no . .
H78B H79C 3.0478 no . .
H78C H79A 3.1578 no . .
H78C H79B 3.1966 no . .
H78C H79C 2.1352 no . .
H81 H82 2.3108 no . .
H82 H87A 3.3757 no . .
H82 H87C 2.3781 no . .
H82 H88A 3.5796 no . .
H82 H88B 3.2285 no . .
H82 H88C 2.1649 no . .
H84 H85 2.3226 no . .
H84 H87A 3.5260 no . .
H84 H89A 3.4629 no . .
H84 H89B 2.3066 no . .
H84 H89C 2.2270 no . .
H87A H88A 3.5257 no . .
H87A H88C 3.5422 no . .
H87A H89A 3.0126 no . .
H87A H89B 2.4029 no . .
H87A H89C 3.5044 no . .
H87B H88A 2.4422 no . .
H87B H88B 3.5297 no . .
H87B H88C 2.9817 no . .
H87B H89A 2.4507 no . .
H87B H89B 2.7881 no . .
H87B H89C 3.5116 no . .
H87C H88A 2.8630 no . .
H87C H88B 3.5254 no . .
H87C H88C 2.4527 no . .
H87C H89A 3.5355 no . .
H87C H89B 3.4875 no . .
H88A H89A 2.3998 no . .
H88A H89B 3.5089 no . .
H88A H89C 3.0216 no . .
H88B H89A 2.8169 no . .
H88B H89B 3.5464 no . .
H88B H89C 2.4973 no . .
H88C H89A 3.4907 no . .
H88C H89C 3.5652 no . .
H91 H92 2.3114 no . .
H92 H97A 3.5571 no . .
H92 H97B 3.0273 no . .
H92 H97C 2.1067 no . .
H92 H98B 2.5980 no . .
H92 H98C 3.5875 no . .
H94 H95 2.3165 no . .
H94 H98C 3.3017 no . .
H94 H99A 2.5372 no . .
H94 H99B 3.4503 no . .
H94 H99C 2.0496 no . .
H97A H98A 2.5025 no . .
H97A H98B 2.9553 no . .
H97A H98C 3.5754 no . .
H97A H99A 2.9137 no . .
H97A H99B 2.4931 no . .
H97A H99C 3.5650 no . .
H97B H98A 3.5827 no . .
H97B H98B 3.5698 no . .
H97B H99A 2.5000 no . .
H97B H99B 3.0144 no . .
H97B H99C 3.5778 no . .
H97C H98A 2.9684 no . .
H97C H98B 2.4821 no . .
H97C H98C 3.5649 no . .
H97C H99A 3.5692 no . .
H97C H99B 3.5742 no . .
H98A H99A 3.5268 no . .
H98A H99B 2.4108 no . .
H98A H99C 2.9428 no . .
H98B H99B 3.5187 no . .
H98B H99C 3.5670 no . .
H98C H99A 3.5680 no . .
H98C H99B 2.9084 no . .
H98C H99C 2.4883 no . .
N16 H10A 3.2747 no . 2_656
N16 H10B 3.5347 no . 2_656
N16 H27 3.0802 no . 2_656
N16 H54 3.0486 no . 2_556
N16 H55 2.9778 no . 2_556
N18 H26 3.2117 no . 2_656
N18 H29C 2.6922 no . 4_454
N18 H30B 2.5779 no . 2_656
N18 H30C 3.3469 no . 4_454
N18 H48B 2.8964 no . 1_455
N18 H48C 3.5947 no . 1_455
N18 H87A 3.2165 no . 2_656
N28 H87C 2.6505 no . .
N66 H4 3.3786 no . 4_555
N66 H5 2.9290 no . 4_555
N66 H78B 2.7686 no . 4_555
N66 H78C 3.4763 no . 4_555
N66 H79A 2.7192 no . 4_555
N66 H79C 3.3041 no . 4_555
N68 H4 2.8618 no . 4_555
N68 H30A 2.8798 no . 1_455
N68 H38C 3.1355 no . .
N68 H39A 3.0096 no . .
N68 H89B 3.1927 no . 3_657
N68 H97A 3.3476 no . 4_555
N68 H97C 3.5122 no . 4_555
N77 H75 3.3908 no . 3_656
N77 H79B 3.0312 no . 3_656
C1 H10A 3.5189 no . 2_656
C1 H10B 2.9917 no . 2_656
C1 H91 2.8178 no . .
C2 H91 3.0590 no . .
C2 H92 3.3662 no . .
C3 H84 3.5762 no . 2_656
C3 H87A 3.5666 no . 2_656
C3 H92 3.0028 no . .
C3 H97C 3.3247 no . .
C4 H84 3.1123 no . 2_656
C4 H89B 3.3069 no . 2_656
C4 H97C 3.4767 no . .
C5 H84 3.1415 no . 2_656
C5 H85 3.5437 no . 2_656
C5 H88B 3.2267 no . 4_554
C6 H85 3.1037 no . 2_656
C6 H88B 3.5815 no . 4_554
C7 H85 3.2670 no . 2_656
C7 H91 3.5753 no . .
C8 H91 3.5866 no . .
C10 H10C 3.5007 no . .
C10 H95 3.3047 no . 2_656
C12 H10A 3.1666 no . 2_656
C13 H10A 3.1963 no . 2_656
C13 H10B 3.2289 no . 2_656
C13 H91 3.0708 no . .
C14 H10A 3.5362 no . 2_656
C14 H10B 2.9961 no . 2_656
C14 H49B 3.5703 no . 1_455
C14 H91 3.4162 no . .
C15 H10A 3.1003 no . 2_656
C15 H10B 3.0554 no . 2_656
C15 H27 3.5179 no . 2_656
C15 H49B 3.3603 no . 1_455
C17 H26 3.4132 no . 2_656
C17 H30B 3.4564 no . 2_656
C17 H48B 3.3085 no . 1_455
C17 H49B 3.4782 no . 1_455
C17 H92 3.5621 no . .
C19 H78C 3.2085 no . 4_555
C19 H79C 2.7809 no . 4_555
C19 H81 3.4166 no . .
C20 H10C 2.9831 no . .
C20 H81 3.0649 no . .
C20 H95 2.8103 no . 2_656
C21 H10C 2.9541 no . .
C21 H81 2.7066 no . .
C21 H94 3.3869 no . 2_656
C21 H95 3.0275 no . 2_656
C22 H10C 3.4339 no . .
C22 H38B 3.2684 no . 1_655
C22 H81 2.8189 no . .
C22 H82 3.1227 no . .
C22 H94 3.3767 no . 2_656
C23 H38B 3.2485 no . 1_655
C23 H81 3.3614 no . .
C23 H82 2.8382 no . .
C23 H94 2.8987 no . 2_656
C23 H99A 3.4546 no . 2_656
C23 H99C 3.1119 no . 2_656
C24 H38B 3.2042 no . 1_655
C24 H82 2.8290 no . .
C24 H87C 3.3708 no . .
C24 H88C 3.4850 no . .
C24 H99C 3.2637 no . 2_656
C25 H38B 3.2128 no . 1_655
C25 H82 3.0649 no . .
C25 H87C 2.8492 no . .
C26 H38B 3.2061 no . 1_655
C26 H38C 3.5985 no . 1_655
C26 H54 3.0563 no . 1_655
C26 H82 3.2966 no . .
C26 H87C 3.4283 no . .
C27 H10C 3.2544 no . .
C27 H38A 3.5940 no . 1_655
C27 H38B 3.2144 no . 1_655
C27 H54 3.5629 no . 1_655
C27 H81 3.2492 no . .
C27 H82 3.3413 no . .
C29 H48B 3.5541 no . 4_555
C29 H87C 3.0935 no . .
C29 H97A 3.4570 no . 4_655
C29 H97C 3.2226 no . 4_655
C29 H98A 3.2999 no . 4_655
C29 H98B 3.0358 no . 4_655
C30 H30C 3.2855 no . 3_757
C30 H53 3.2262 no . 1_655
C30 H87A 3.3812 no . 3_757
C30 H87B 3.1097 no . 3_757
C30 H87C 3.1419 no . .
C31 H10A 3.4854 no . 2_656
C32 H91 3.3375 no . .
C33 H49B 3.4257 no . 1_455
C33 H49C 3.1892 no . 1_455
C35 H72 3.5441 no . 2_656
C36 H10A 3.2873 no . 2_656
C36 H72 3.5257 no . 2_656
C38 H49C 3.5345 no . 1_455
C39 H97A 3.1517 no . 4_555
C39 H98C 3.3448 no . 2_556
C40 H55 3.1102 no . 2_556
C40 H56 3.4108 no . 2_556
C40 H98C 3.2518 no . 2_556
C45 H72 3.0347 no . .
C46 H10C 3.2516 no . .
C46 H72 3.0788 no . .
C48 H29A 3.4590 no . 4_554
C48 H88A 3.1076 no . 4_554
C49 H33 3.2835 no . 1_655
C49 H38A 3.3798 no . 1_655
C49 H40B 3.4555 no . 1_655
C50 H40C 3.1297 no . 2_646
C50 H55 3.3320 no . 1_655
C50 H98B 3.5453 no . 1_655
C51 H42 3.4812 no . 2_646
C51 H89A 3.3077 no . 3_657
C52 H33 3.2535 no . .
C52 H42 3.4797 no . 2_646
C52 H43 3.1582 no . 2_646
C53 H30A 3.0968 no . 1_455
C53 H33 3.4624 no . .
C53 H38C 3.0936 no . .
C53 H43 3.1791 no . 2_646
C53 H48C 3.5720 no . 2_646
C54 H26 3.1459 no . 1_455
C54 H30A 3.5452 no . 1_455
C54 H38C 3.4127 no . .
C54 H43 3.3653 no . 2_646
C54 H48C 3.4609 no . 2_646
C54 H49A 3.5557 no . 2_646
C55 H33 3.5688 no . .
C55 H40B 3.1122 no . 2_546
C55 H43 3.5628 no . 2_646
C55 H49A 3.3476 no . 2_646
C55 H50C 3.1235 no . 1_455
C56 H32 3.5766 no . .
C56 H33 3.4113 no . .
C56 H40B 3.3717 no . 2_546
C56 H43 3.5432 no . 2_646
C56 H50A 3.5897 no . 1_455
C56 H50C 3.5826 no . 1_455
C57 H32 3.1227 no . .
C57 H33 3.2653 no . .
C57 H42 3.2033 no . 2_646
C57 H43 3.3129 no . 2_646
C58 H32 3.0201 no . .
C58 H42 2.8719 no . 2_646
C59 H32 3.2855 no . .
C59 H42 3.3672 no . 2_646
C62 H42 3.3386 no . 2_646
C63 H42 2.9308 no . 2_646
C64 H89A 3.1255 no . 3_657
C64 H89B 3.0634 no . 3_657
C65 H4 3.5163 no . 4_555
C65 H19A 3.5093 no . .
C65 H79A 3.0323 no . 4_555
C65 H89B 3.2540 no . 3_657
C67 H4 3.1562 no . 4_555
C67 H30A 3.4778 no . 1_455
C67 H38C 3.3879 no . .
C67 H39A 3.4548 no . .
C67 H89A 3.2690 no . 3_657
C67 H89B 2.8702 no . 3_657
C69 H36 3.2747 no . 2_646
C69 H46 3.0891 no . .
C70 H19B 3.2414 no . 2_646
C70 H36 2.8978 no . 2_646
C70 H46 3.0529 no . .
C71 H6 3.4775 no . .
C71 H19B 3.2862 no . 2_646
C71 H36 3.1916 no . 2_646
C72 H5 3.4554 no . .
C72 H6 3.1644 no . .
C72 H35 3.4290 no . 2_646
C72 H36 3.1966 no . 2_646
C72 H79B 3.3815 no . 3_656
C73 H5 3.1020 no . .
C73 H79B 2.8162 no . 3_656
C74 H5 3.0583 no . .
C74 H79B 2.6817 no . 3_656
C75 H5 3.3307 no . .
C75 H78A 3.3953 no . 3_656
C75 H78C 3.4780 no . 3_656
C75 H79B 3.1860 no . 3_656
C75 H79C 3.5185 no . 3_656
C76 H19B 3.4925 no . 2_646
C76 H78C 3.4821 no . 3_656
C76 H79C 3.5351 no . 3_656
C78 H23 3.3012 no . 4_554
C78 H75 3.4045 no . 3_656
C78 H79B 3.5697 no . 3_656
C78 H88C 3.5862 no . 4_554
C79 H19A 3.4072 no . 4_554
C79 H19B 3.3574 no . 4_554
C81 H19C 3.1462 no . .
C82 H78B 3.4423 no . 4_555
C84 H89C 2.8364 no . 3_657
C85 H89C 2.9183 no . 3_657
C87 H29A 3.3638 no . .
C87 H30A 3.5800 no . 3_757
C87 H30B 3.3587 no . .
C87 H30C 2.9953 no . 3_757
C88 H5 3.4987 no . 4_555
C88 H48A 3.1813 no . 4_555
C88 H78B 3.3028 no . 4_555
C89 H84 3.3659 no . 3_657
C89 H85 3.1911 no . 3_657
C90 H32 3.5625 no . .
C91 H32 3.1472 no . .
C92 H3 3.5731 no . .
C93 H40A 3.5503 no . 2_546
C94 H23 3.1980 no . 2_646
C94 H40A 3.0727 no . 2_546
C96 H29B 3.4809 no . 4_454
C97 H29B 2.8565 no . 4_454
C97 H39A 3.5260 no . 4_554
C98 H29A 3.5081 no . 4_454
C98 H29B 2.9055 no . 4_454
C98 H40A 3.5642 no . 2_546
C98 H99B 3.2641 no . 3_556
C99 H23 3.1491 no . 2_646
C99 H24 3.4328 no . 2_646
C99 H98A 3.2546 no . 3_556
C99 H99B 3.3831 no . 3_556
C100 H27 3.4172 no . .
C100 H46 3.0601 no . .
H3 C92 3.5731 no . .
H3 H29C 3.4341 no . 4_454
H3 H87A 3.0669 no . 2_656
H3 H92 2.7483 no . .
H3 H97C 2.9209 no . .
H4 N66 3.3786 no . 4_554
H4 N68 2.8618 no . 4_554
H4 C65 3.5163 no . 4_554
H4 C67 3.1562 no . 4_554
H4 H84 3.3126 no . 2_656
H4 H89B 2.8661 no . 2_656
H4 H97B 3.3221 no . .
H4 H97C 3.1812 no . .
H5 N66 2.9290 no . 4_554
H5 C72 3.4554 no . .
H5 C73 3.1020 no . .
H5 C74 3.0583 no . .
H5 C75 3.3307 no . .
H5 C88 3.4987 no . 4_554
H5 H73 3.4338 no . .
H5 H78B 3.5999 no . .
H5 H84 3.3433 no . 2_656
H5 H88B 2.5251 no . 4_554
H6 C71 3.4775 no . .
H6 C72 3.1644 no . .
H6 H72 3.1517 no . .
H6 H85 3.2356 no . 2_656
H6 H88B 3.2424 no . 4_554
H10A N16 3.2747 no . 2_646
H10A C1 3.5189 no . 2_646
H10A C12 3.1666 no . 2_646
H10A C13 3.1963 no . 2_646
H10A C14 3.5362 no . 2_646
H10A C15 3.1003 no . 2_646
H10A C31 3.4854 no . 2_646
H10A C36 3.2873 no . 2_646
H10A H36 2.7410 no . 2_646
H10A H46 2.8522 no . .
H10B N16 3.5347 no . 2_646
H10B C1 2.9917 no . 2_646
H10B C13 3.2289 no . 2_646
H10B C14 2.9961 no . 2_646
H10B C15 3.0554 no . 2_646
H10B H27 3.3205 no . .
H10C C10 3.5007 no . .
H10C C20 2.9831 no . .
H10C C21 2.9541 no . .
H10C C22 3.4339 no . .
H10C C27 3.2544 no . .
H10C C46 3.2516 no . .
H10C H27 2.7483 no . .
H10C H46 2.4682 no . .
H19A C65 3.5093 no . .
H19A C79 3.4072 no . 4_555
H19A H78C 3.5288 no . 4_555
H19A H79A 3.4637 no . 4_555
H19A H79C 2.5474 no . 4_555
H19B C70 3.2414 no . 2_656
H19B C71 3.2862 no . 2_656
H19B C76 3.4925 no . 2_656
H19B C79 3.3574 no . 4_555
H19B H76 3.5151 no . 2_656
H19B H78C 2.8006 no . 4_555
H19B H79C 2.3792 no . 4_555
H19C C81 3.1462 no . .
H19C H78C 2.8368 no . 4_555
H19C H79C 2.9794 no . 4_555
H19C H81 2.4863 no . .
H23 C78 3.3012 no . 4_555
H23 C94 3.1980 no . 2_656
H23 C99 3.1491 no . 2_656
H23 H78A 3.2194 no . 4_555
H23 H78B 3.2799 no . 4_555
H23 H78C 2.8645 no . 4_555
H23 H82 3.2422 no . .
H23 H94 2.3530 no . 2_656
H23 H99A 2.7086 no . 2_656
H23 H99C 2.7003 no . 2_656
H24 C99 3.4328 no . 2_656
H24 H82 3.2555 no . .
H24 H87C 3.5600 no . .
H24 H88C 3.2937 no . .
H24 H98A 2.9350 no . 4_655
H24 H99A 3.2966 no . 2_656
H24 H99B 3.4878 no . 2_656
H24 H99C 2.9671 no . 2_656
H26 N18 3.2117 no . 2_646
H26 C17 3.4132 no . 2_646
H26 C54 3.1459 no . 1_655
H26 H53 3.3591 no . 1_655
H26 H54 2.3092 no . 1_655
H27 N16 3.0802 no . 2_646
H27 C15 3.5179 no . 2_646
H27 C100 3.4172 no . .
H27 H10B 3.3205 no . .
H27 H10C 2.7483 no . .
H27 H54 3.2974 no . 1_655
H27 H81 3.4608 no . .
H29A C48 3.4590 no . 4_555
H29A C87 3.3638 no . .
H29A C98 3.5081 no . 4_655
H29A H48A 2.8863 no . 4_555
H29A H48B 3.1593 no . 4_555
H29A H87B 3.1679 no . .
H29A H87C 2.7132 no . .
H29A H88A 3.3796 no . .
H29A H88C 3.1204 no . .
H29A H98A 3.1847 no . 4_655
H29A H98B 2.9213 no . 4_655
H29B C96 3.4809 no . 4_655
H29B C97 2.8565 no . 4_655
H29B C98 2.9055 no . 4_655
H29B H97A 2.4957 no . 4_655
H29B H97C 2.4741 no . 4_655
H29B H98A 2.5632 no . 4_655
H29B H98B 2.5231 no . 4_655
H29C N18 2.6922 no . 4_655
H29C H3 3.4341 no . 4_655
H29C H30B 3.5300 no . 3_757
H29C H48A 3.5546 no . 4_555
H29C H48B 3.0999 no . 4_555
H29C H87B 3.5158 no . .
H29C H87C 3.3984 no . .
H29C H97C 3.1220 no . 4_655
H29C H98B 3.1864 no . 4_655
H30A N68 2.8798 no . 1_655
H30A C53 3.0968 no . 1_655
H30A C54 3.5452 no . 1_655
H30A C67 3.4778 no . 1_655
H30A C87 3.5800 no . 3_757
H30A H53 2.2583 no . 1_655
H30A H54 3.1696 no . 1_655
H30A H87A 3.3402 no . 3_757
H30A H87B 2.9208 no . 3_757
H30B N18 2.5779 no . 2_646
H30B C17 3.4564 no . 2_646
H30B C87 3.3587 no . .
H30B H29C 3.5300 no . 3_757
H30B H30C 2.8640 no . 3_757
H30B H53 3.5614 no . 1_655
H30B H54 3.5831 no . 1_655
H30B H87A 3.1991 no . .
H30B H87B 3.5730 no . .
H30B H87B 3.2668 no . 3_757
H30B H87C 2.8042 no . .
H30C N18 3.3469 no . 4_655
H30C C30 3.2855 no . 3_757
H30C C87 2.9953 no . 3_757
H30C H30B 2.8640 no . 3_757
H30C H30C 2.8369 no . 3_757
H30C H87A 2.5980 no . 3_757
H30C H87B 2.6502 no . 3_757
H30C H87C 3.4185 no . .
H30C H87C 3.2981 no . 3_757
H32 C56 3.5766 no . .
H32 C57 3.1227 no . .
H32 C58 3.0201 no . .
H32 C59 3.2855 no . .
H32 C90 3.5625 no . .
H32 C91 3.1472 no . .
H32 H49B 3.5699 no . 1_455
H32 H91 2.4688 no . .
H33 C49 3.2835 no . 1_455
H33 C52 3.2535 no . .
H33 C53 3.4624 no . .
H33 C55 3.5688 no . .
H33 C56 3.4113 no . .
H33 C57 3.2653 no . .
H33 H49B 3.2029 no . 1_455
H33 H49C 2.6013 no . 1_455
H35 C72 3.4290 no . 2_656
H35 H45 3.4212 no . 2_656
H35 H50B 3.5052 no . 2_656
H35 H72 2.8975 no . 2_656
H36 C69 3.2747 no . 2_656
H36 C70 2.8978 no . 2_656
H36 C71 3.1916 no . 2_656
H36 C72 3.1966 no . 2_656
H36 H10A 2.7410 no . 2_656
H36 H72 2.8648 no . 2_656
H38A C27 3.5940 no . 1_455
H38A C49 3.3798 no . 1_455
H38A H49A 3.3268 no . 1_455
H38A H49C 2.6018 no . 1_455
H38B C22 3.2684 no . 1_455
H38B C23 3.2485 no . 1_455
H38B C24 3.2042 no . 1_455
H38B C25 3.2128 no . 1_455
H38B C26 3.2061 no . 1_455
H38B C27 3.2144 no . 1_455
H38B H99C 3.5286 no . 2_556
H38C N68 3.1355 no . .
H38C C26 3.5985 no . 1_455
H38C C53 3.0936 no . .
H38C C54 3.4127 no . .
H38C C67 3.3879 no . .
H38C H53 3.0111 no . .
H38C H54 3.5581 no . .
H39A N68 3.0096 no . .
H39A C67 3.4548 no . .
H39A C97 3.5260 no . 4_555
H39A H79A 3.4808 no . 4_555
H39A H97A 2.7528 no . 4_555
H39A H97B 3.4434 no . 4_555
H39B H97A 2.7298 no . 4_555
H39B H98C 2.8139 no . 2_556
H39B H99B 3.1202 no . 4_555
H39B H99C 2.9423 no . 2_556
H39C H97A 3.5576 no . 4_555
H39C H98C 3.0948 no . 2_556
H40A C93 3.5503 no . 2_556
H40A C94 3.0727 no . 2_556
H40A C98 3.5642 no . 2_556
H40A H55 3.5817 no . 2_556
H40A H56 3.1999 no . 2_556
H40A H94 2.8477 no . 2_556
H40A H98C 2.6636 no . 2_556
H40A H99C 3.1778 no . 2_556
H40B C49 3.4555 no . 1_455
H40B C55 3.1122 no . 2_556
H40B C56 3.3717 no . 2_556
H40B H49A 2.7866 no . 1_455
H40B H49C 3.3284 no . 1_455
H40B H55 2.5572 no . 2_556
H40B H56 3.0667 no . 2_556
H40C C50 3.1297 no . 2_656
H40C H50A 3.2278 no . 2_656
H40C H50B 2.6921 no . 2_656
H40C H50C 2.9634 no . 2_656
H40C H55 2.8224 no . 2_556
H40C H56 3.4047 no . 2_556
H40C H98C 3.0343 no . 2_556
H42 C51 3.4812 no . 2_656
H42 C52 3.4797 no . 2_656
H42 C57 3.2033 no . 2_656
H42 C58 2.8719 no . 2_656
H42 C59 3.3672 no . 2_656
H42 C62 3.3386 no . 2_656
H42 C63 2.9308 no . 2_656
H42 H85 3.0268 no . 2_656
H42 H95 3.4541 no . 2_656
H43 C52 3.1582 no . 2_656
H43 C53 3.1791 no . 2_656
H43 C54 3.3653 no . 2_656
H43 C55 3.5628 no . 2_656
H43 C56 3.5432 no . 2_656
H43 C57 3.3129 no . 2_656
H43 H53 3.5863 no . 2_656
H43 H88A 3.5545 no . 4_554
H43 H89A 3.4453 no . 4_554
H45 H35 3.4212 no . 2_646
H45 H72 2.8776 no . .
H46 C69 3.0891 no . .
H46 C70 3.0529 no . .
H46 C100 3.0601 no . .
H46 H10A 2.8522 no . .
H46 H10C 2.4682 no . .
H46 H72 2.9613 no . .
H48A C88 3.1813 no . 4_554
H48A H29A 2.8863 no . 4_554
H48A H29C 3.5546 no . 4_554
H48A H87B 3.2598 no . 4_554
H48A H88A 2.2800 no . 4_554
H48A H88C 3.3323 no . 4_554
H48B N18 2.8964 no . 1_655
H48B C17 3.3085 no . 1_655
H48B C29 3.5541 no . 4_554
H48B H29A 3.1593 no . 4_554
H48B H29C 3.0999 no . 4_554
H48B H98B 3.2029 no . 1_655
H48C N18 3.5947 no . 1_655
H48C C53 3.5720 no . 2_656
H48C C54 3.4609 no . 2_656
H48C H54 3.3931 no . 2_656
H48C H87B 3.3496 no . 4_554
H48C H88A 3.1378 no . 4_554
H49A C54 3.5557 no . 2_656
H49A C55 3.3476 no . 2_656
H49A H38A 3.3268 no . 1_655
H49A H40B 2.7866 no . 1_655
H49A H55 3.3186 no . 2_656
H49B C14 3.5703 no . 1_655
H49B C15 3.3603 no . 1_655
H49B C17 3.4782 no . 1_655
H49B C33 3.4257 no . 1_655
H49B H32 3.5699 no . 1_655
H49B H33 3.2029 no . 1_655
H49C C33 3.1892 no . 1_655
H49C C38 3.5345 no . 1_655
H49C H33 2.6013 no . 1_655
H49C H38A 2.6018 no . 1_655
H49C H40B 3.3284 no . 1_655
H50A C56 3.5897 no . 1_655
H50A H40C 3.2278 no . 2_646
H50A H55 3.3781 no . 1_655
H50A H56 3.0956 no . 1_655
H50A H92 3.5843 no . 1_655
H50A H98B 3.0145 no . 1_655
H50A H98C 3.3656 no . 1_655
H50B H35 3.5052 no . 2_646
H50B H40C 2.6921 no . 2_646
H50B H98B 3.2243 no . 1_655
H50B H98C 3.2072 no . 1_655
H50C C55 3.1235 no . 1_655
H50C C56 3.5826 no . 1_655
H50C H40C 2.9634 no . 2_646
H50C H55 2.5342 no . 1_655
H50C H56 3.4239 no . 1_655
H53 C30 3.2262 no . 1_455
H53 H26 3.3591 no . 1_455
H53 H30A 2.2583 no . 1_455
H53 H30B 3.5614 no . 1_455
H53 H38C 3.0111 no . .
H53 H43 3.5863 no . 2_646
H53 H87B 3.5694 no . 3_657
H53 H89A 3.2203 no . 3_657
H54 N16 3.0486 no . 2_546
H54 C26 3.0563 no . 1_455
H54 C27 3.5629 no . 1_455
H54 H26 2.3092 no . 1_455
H54 H27 3.2974 no . 1_455
H54 H30A 3.1696 no . 1_455
H54 H30B 3.5831 no . 1_455
H54 H38C 3.5581 no . .
H54 H48C 3.3931 no . 2_646
H55 N16 2.9778 no . 2_546
H55 C40 3.1102 no . 2_546
H55 C50 3.3320 no . 1_455
H55 H40A 3.5817 no . 2_546
H55 H40B 2.5572 no . 2_546
H55 H40C 2.8224 no . 2_546
H55 H49A 3.3186 no . 2_646
H55 H50A 3.3781 no . 1_455
H55 H50C 2.5342 no . 1_455
H56 C40 3.4108 no . 2_546
H56 H40A 3.1999 no . 2_546
H56 H40B 3.0667 no . 2_546
H56 H40C 3.4047 no . 2_546
H56 H50A 3.0956 no . 1_455
H56 H50C 3.4239 no . 1_455
H72 C35 3.5441 no . 2_646
H72 C36 3.5257 no . 2_646
H72 C45 3.0347 no . .
H72 C46 3.0788 no . .
H72 H6 3.1517 no . .
H72 H35 2.8975 no . 2_646
H72 H36 2.8648 no . 2_646
H72 H45 2.8776 no . .
H72 H46 2.9613 no . .
H73 H5 3.4338 no . .
H73 H79B 3.0968 no . 3_656
H73 H88B 3.4212 no . 4_554
H73 H88C 3.4729 no . 4_554
H75 N77 3.3908 no . 3_656
H75 C78 3.4045 no . 3_656
H75 H78A 2.9252 no . 3_656
H75 H78C 3.4158 no . 3_656
H76 H19B 3.5151 no . 2_646
H76 H78C 3.4210 no . 3_656
H78A C75 3.3953 no . 3_656
H78A H23 3.2194 no . 4_554
H78A H75 2.9252 no . 3_656
H78A H79B 3.0873 no . 3_656
H78A H99A 2.8727 no . 3_656
H78B N66 2.7686 no . 4_554
H78B C82 3.4423 no . 4_554
H78B C88 3.3028 no . 4_554
H78B H5 3.5999 no . .
H78B H23 3.2799 no . 4_554
H78B H82 3.1217 no . 4_554
H78B H88B 3.0451 no . 4_554
H78B H88C 2.6727 no . 4_554
H78C N66 3.4763 no . 4_554
H78C C19 3.2085 no . 4_554
H78C C75 3.4780 no . 3_656
H78C C76 3.4821 no . 3_656
H78C H19A 3.5288 no . 4_554
H78C H19B 2.8006 no . 4_554
H78C H19C 2.8368 no . 4_554
H78C H23 2.8645 no . 4_554
H78C H75 3.4158 no . 3_656
H78C H76 3.4210 no . 3_656
H78C H99A 3.5276 no . 3_656
H79A N66 2.7192 no . 4_554
H79A C65 3.0323 no . 4_554
H79A H19A 3.4637 no . 4_554
H79A H39A 3.4808 no . 4_554
H79B N77 3.0312 no . 3_656
H79B C72 3.3815 no . 3_656
H79B C73 2.8162 no . 3_656
H79B C74 2.6817 no . 3_656
H79B C75 3.1860 no . 3_656
H79B C78 3.5697 no . 3_656
H79B H73 3.0968 no . 3_656
H79B H78A 3.0873 no . 3_656
H79C N66 3.3041 no . 4_554
H79C C19 2.7809 no . 4_554
H79C C75 3.5185 no . 3_656
H79C C76 3.5351 no . 3_656
H79C H19A 2.5474 no . 4_554
H79C H19B 2.3792 no . 4_554
H79C H19C 2.9794 no . 4_554
H81 C19 3.4166 no . .
H81 C20 3.0649 no . .
H81 C21 2.7066 no . .
H81 C22 2.8189 no . .
H81 C23 3.3614 no . .
H81 C27 3.2492 no . .
H81 H19C 2.4863 no . .
H81 H27 3.4608 no . .
H82 C22 3.1227 no . .
H82 C23 2.8382 no . .
H82 C24 2.8290 no . .
H82 C25 3.0649 no . .
H82 C26 3.2966 no . .
H82 C27 3.3413 no . .
H82 H23 3.2422 no . .
H82 H24 3.2555 no . .
H82 H78B 3.1217 no . 4_555
H84 C3 3.5762 no . 2_646
H84 C4 3.1123 no . 2_646
H84 C5 3.1415 no . 2_646
H84 C89 3.3659 no . 3_657
H84 H4 3.3126 no . 2_646
H84 H5 3.3433 no . 2_646
H84 H84 3.0789 no . 3_657
H84 H89C 2.3949 no . 3_657
H85 C5 3.5437 no . 2_646
H85 C6 3.1037 no . 2_646
H85 C7 3.2670 no . 2_646
H85 C89 3.1911 no . 3_657
H85 H6 3.2356 no . 2_646
H85 H42 3.0268 no . 2_646
H85 H89A 2.9866 no . 3_657
H85 H89C 2.5576 no . 3_657
H87A N18 3.2165 no . 2_646
H87A C3 3.5666 no . 2_646
H87A C30 3.3812 no . 3_757
H87A H3 3.0669 no . 2_646
H87A H30A 3.3402 no . 3_757
H87A H30B 3.1991 no . .
H87A H30C 2.5980 no . 3_757
H87B C30 3.1097 no . 3_757
H87B H29A 3.1679 no . .
H87B H29C 3.5158 no . .
H87B H30A 2.9208 no . 3_757
H87B H30B 3.5730 no . .
H87B H30B 3.2668 no . 3_757
H87B H30C 2.6502 no . 3_757
H87B H48A 3.2598 no . 4_555
H87B H48C 3.3496 no . 4_555
H87B H53 3.5694 no . 3_657
H87C N28 2.6505 no . .
H87C C24 3.3708 no . .
H87C C25 2.8492 no . .
H87C C26 3.4283 no . .
H87C C29 3.0935 no . .
H87C C30 3.1419 no . .
H87C H24 3.5600 no . .
H87C H29A 2.7132 no . .
H87C H29C 3.3984 no . .
H87C H30B 2.8042 no . .
H87C H30C 3.4185 no . .
H87C H30C 3.2981 no . 3_757
H88A C48 3.1076 no . 4_555
H88A H29A 3.3796 no . .
H88A H43 3.5545 no . 4_555
H88A H48A 2.2800 no . 4_555
H88A H48C 3.1378 no . 4_555
H88B C5 3.2267 no . 4_555
H88B C6 3.5815 no . 4_555
H88B H5 2.5251 no . 4_555
H88B H6 3.2424 no . 4_555
H88B H73 3.4212 no . 4_555
H88B H78B 3.0451 no . 4_555
H88C C24 3.4850 no . .
H88C C78 3.5862 no . 4_555
H88C H24 3.2937 no . .
H88C H29A 3.1204 no . .
H88C H48A 3.3323 no . 4_555
H88C H73 3.4729 no . 4_555
H88C H78B 2.6727 no . 4_555
H89A C51 3.3077 no . 3_657
H89A C64 3.1255 no . 3_657
H89A C67 3.2690 no . 3_657
H89A H43 3.4453 no . 4_555
H89A H53 3.2203 no . 3_657
H89A H85 2.9866 no . 3_657
H89B N68 3.1927 no . 3_657
H89B C4 3.3069 no . 2_646
H89B C64 3.0634 no . 3_657
H89B C65 3.2540 no . 3_657
H89B C67 2.8702 no . 3_657
H89B H4 2.8661 no . 2_646
H89C C84 2.8364 no . 3_657
H89C C85 2.9183 no . 3_657
H89C H84 2.3949 no . 3_657
H89C H85 2.5576 no . 3_657
H89C H89C 3.4511 no . 3_657
H91 C1 2.8178 no . .
H91 C2 3.0590 no . .
H91 C7 3.5753 no . .
H91 C8 3.5866 no . .
H91 C13 3.0708 no . .
H91 C14 3.4162 no . .
H91 C32 3.3375 no . .
H91 H32 2.4688 no . .
H92 C2 3.3662 no . .
H92 C3 3.0028 no . .
H92 C17 3.5621 no . .
H92 H3 2.7483 no . .
H92 H50A 3.5843 no . 1_455
H94 C21 3.3869 no . 2_646
H94 C22 3.3767 no . 2_646
H94 C23 2.8987 no . 2_646
H94 H23 2.3530 no . 2_646
H94 H40A 2.8477 no . 2_546
H95 C10 3.3047 no . 2_646
H95 C20 2.8103 no . 2_646
H95 C21 3.0275 no . 2_646
H95 H42 3.4541 no . 2_646
H97A N68 3.3476 no . 4_554
H97A C29 3.4570 no . 4_454
H97A C39 3.1517 no . 4_554
H97A H29B 2.4957 no . 4_454
H97A H39A 2.7528 no . 4_554
H97A H39B 2.7298 no . 4_554
H97A H39C 3.5576 no . 4_554
H97B H4 3.3221 no . .
H97B H39A 3.4434 no . 4_554
H97C N68 3.5122 no . 4_554
H97C C3 3.3247 no . .
H97C C4 3.4767 no . .
H97C C29 3.2226 no . 4_454
H97C H3 2.9209 no . .
H97C H4 3.1812 no . .
H97C H29B 2.4741 no . 4_454
H97C H29C 3.1220 no . 4_454
H98A C29 3.2999 no . 4_454
H98A C99 3.2546 no . 3_556
H98A H24 2.9350 no . 4_454
H98A H29A 3.1847 no . 4_454
H98A H29B 2.5632 no . 4_454
H98A H99A 3.5856 no . 3_556
H98A H99B 2.5009 no . 3_556
H98A H99C 3.2678 no . 3_556
H98B C29 3.0358 no . 4_454
H98B C50 3.5453 no . 1_455
H98B H29A 2.9213 no . 4_454
H98B H29B 2.5231 no . 4_454
H98B H29C 3.1864 no . 4_454
H98B H48B 3.2029 no . 1_455
H98B H50A 3.0145 no . 1_455
H98B H50B 3.2243 no . 1_455
H98C C39 3.3448 no . 2_546
H98C C40 3.2518 no . 2_546
H98C H39B 2.8139 no . 2_546
H98C H39C 3.0948 no . 2_546
H98C H40A 2.6636 no . 2_546
H98C H40C 3.0343 no . 2_546
H98C H50A 3.3656 no . 1_455
H98C H50B 3.2072 no . 1_455
H98C H99B 3.2701 no . 3_556
H99A C23 3.4546 no . 2_646
H99A H23 2.7086 no . 2_646
H99A H24 3.2966 no . 2_646
H99A H78A 2.8727 no . 3_656
H99A H78C 3.5276 no . 3_656
H99A H98A 3.5856 no . 3_556
H99B C98 3.2641 no . 3_556
H99B C99 3.3831 no . 3_556
H99B H24 3.4878 no . 2_646
H99B H39B 3.1202 no . 4_554
H99B H98A 2.5009 no . 3_556
H99B H98C 3.2701 no . 3_556
H99B H99B 2.6326 no . 3_556
H99B H99C 3.4120 no . 3_556
H99C C23 3.1119 no . 2_646
H99C C24 3.2637 no . 2_646
H99C H23 2.7003 no . 2_646
H99C H24 2.9671 no . 2_646
H99C H38B 3.5286 no . 2_546
H99C H39B 2.9423 no . 2_546
H99C H40A 3.1778 no . 2_546
H99C H98A 3.2678 no . 3_556
H99C H99B 3.4120 no . 3_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
C29 N28 C25 C24 -3.6(3) no . . . .
C29 N28 C25 C26 178.7(2) no . . . .
C30 N28 C25 C24 -179.85(17) no . . . .
C30 N28 C25 C26 2.4(3) no . . . .
C78 N77 C74 C73 -5.2(3) no . . . .
C78 N77 C74 C75 176.25(15) no . . . .
C79 N77 C74 C73 -174.20(15) no . . . .
C79 N77 C74 C75 7.2(2) no . . . .
C2 C1 C13 C8 9.77(15) no . . . .
C2 C1 C13 C12 -166.12(14) no . . . .
C13 C1 C2 C3 171.60(14) no . . . .
C13 C1 C2 C7 -9.49(16) no . . . .
C2 C1 C14 C15 -162.58(14) no . . . .
C2 C1 C14 C17 9.7(2) no . . . .
C14 C1 C2 C3 -14.8(3) no . . . .
C14 C1 C2 C7 164.12(14) no . . . .
C13 C1 C14 C15 9.5(3) no . . . .
C13 C1 C14 C17 -178.28(14) no . . . .
C14 C1 C13 C8 -163.32(16) no . . . .
C14 C1 C13 C12 20.8(3) no . . . .
C1 C2 C3 C4 179.14(14) no . . . .
C1 C2 C7 C6 -178.04(12) no . . . .
C1 C2 C7 C8 5.56(16) no . . . .
C3 C2 C7 C6 1.0(2) no . . . .
C3 C2 C7 C8 -175.37(13) no . . . .
C7 C2 C3 C4 0.3(2) no . . . .
C2 C3 C4 C5 -1.4(3) no . . . .
C3 C4 C5 C6 1.2(3) no . . . .
C4 C5 C6 C7 0.2(2) no . . . .
C5 C6 C7 C2 -1.3(2) no . . . .
C5 C6 C7 C8 174.20(14) no . . . .
C2 C7 C8 C9 175.40(13) no . . . .
C2 C7 C8 C13 0.67(16) no . . . .
C6 C7 C8 C9 -0.5(3) no . . . .
C6 C7 C8 C13 -175.24(15) no . . . .
C7 C8 C9 C10 -169.29(13) no . . . .
C7 C8 C9 C41 11.5(2) no . . . .
C7 C8 C13 C1 -6.58(16) no . . . .
C7 C8 C13 C12 169.89(12) no . . . .
C9 C8 C13 C1 178.19(12) no . . . .
C9 C8 C13 C12 -5.3(2) no . . . .
C13 C8 C9 C10 4.9(2) no . . . .
C13 C8 C9 C41 -174.36(12) no . . . .
C8 C9 C10 C11 -1.8(2) no . . . .
C8 C9 C10 C20 174.24(12) no . . . .
C8 C9 C41 C42 76.91(19) no . . . .
C8 C9 C41 C46 -106.42(16) no . . . .
C10 C9 C41 C42 -102.29(16) no . . . .
C10 C9 C41 C46 74.39(18) no . . . .
C41 C9 C10 C11 177.45(12) no . . . .
C41 C9 C10 C20 -6.5(2) no . . . .
C9 C10 C11 C12 -0.9(2) no . . . .
C9 C10 C11 C19 177.33(12) no . . . .
C20 C10 C11 C12 -176.92(13) no . . . .
C20 C10 C11 C19 1.3(2) no . . . .
C10 C11 C12 C13 0.5(2) no . . . .
C10 C11 C12 C31 174.50(13) no . . . .
C19 C11 C12 C13 -177.66(14) no . . . .
C19 C11 C12 C31 -3.7(2) no . . . .
C11 C12 C13 C1 177.93(14) no . . . .
C11 C12 C13 C8 2.5(2) no . . . .
C11 C12 C31 C32 -106.36(17) no . . . .
C11 C12 C31 C36 66.9(2) no . . . .
C13 C12 C31 C32 67.2(2) no . . . .
C13 C12 C31 C36 -119.52(17) no . . . .
C31 C12 C13 C1 4.4(3) no . . . .
C31 C12 C13 C8 -171.03(13) no . . . .
C21 C22 C23 C24 174.94(15) no . . . .
C21 C22 C27 C26 -172.77(15) no . . . .
C23 C22 C27 C26 1.9(3) no . . . .
C27 C22 C23 C24 0.3(3) no . . . .
C22 C23 C24 C25 -2.2(3) no . . . .
C23 C24 C25 N28 -175.99(16) no . . . .
C23 C24 C25 C26 1.8(3) no . . . .
N28 C25 C26 C27 178.13(16) no . . . .
C24 C25 C26 C27 0.3(3) no . . . .
C25 C26 C27 C22 -2.2(3) no . . . .
C12 C31 C32 C33 172.86(13) no . . . .
C12 C31 C36 C35 -173.64(13) no . . . .
C32 C31 C36 C35 -0.2(2) no . . . .
C36 C31 C32 C33 -0.7(2) no . . . .
C31 C32 C33 C34 0.5(3) no . . . .
C32 C33 C34 C35 0.4(2) no . . . .
C32 C33 C34 C37 179.08(14) no . . . .
C33 C34 C35 C36 -1.3(3) no . . . .
C33 C34 C37 C38 11.5(2) no . . . .
C33 C34 C37 C39 131.55(17) no . . . .
C33 C34 C37 C40 -109.65(18) no . . . .
C35 C34 C37 C38 -169.88(15) no . . . .
C35 C34 C37 C39 -49.9(2) no . . . .
C35 C34 C37 C40 68.9(2) no . . . .
C37 C34 C35 C36 -179.98(14) no . . . .
C34 C35 C36 C31 1.2(3) no . . . .
C9 C41 C42 C43 176.42(13) no . . . .
C9 C41 C46 C45 -176.53(12) no . . . .
C42 C41 C46 C45 0.2(2) no . . . .
C46 C41 C42 C43 -0.4(2) no . . . .
C41 C42 C43 C44 0.0(3) no . . . .
C42 C43 C44 C45 0.5(3) no . . . .
C42 C43 C44 C47 -177.13(16) no . . . .
C43 C44 C45 C46 -0.6(3) no . . . .
C43 C44 C47 C48 -42.6(3) no . . . .
C43 C44 C47 C49 71.7(2) no . . . .
C43 C44 C47 C50 -178.13(17) no . . . .
C45 C44 C47 C48 139.88(18) no . . . .
C45 C44 C47 C49 -105.8(2) no . . . .
C45 C44 C47 C50 4.4(3) no . . . .
C47 C44 C45 C46 176.95(16) no . . . .
C44 C45 C46 C41 0.3(3) no . . . .
C52 C51 C63 C58 12.55(15) no . . . .
C52 C51 C63 C62 -166.78(14) no . . . .
C63 C51 C52 C53 166.62(14) no . . . .
C63 C51 C52 C57 -11.02(16) no . . . .
C52 C51 C64 C65 -175.47(14) no . . . .
C52 C51 C64 C67 0.6(2) no . . . .
C64 C51 C52 C53 -22.8(3) no . . . .
C64 C51 C52 C57 159.51(14) no . . . .
C63 C51 C64 C65 -7.5(3) no . . . .
C63 C51 C64 C67 168.55(13) no . . . .
C64 C51 C63 C58 -156.96(15) no . . . .
C64 C51 C63 C62 23.7(3) no . . . .
C51 C52 C53 C54 -179.14(15) no . . . .
C51 C52 C57 C56 -178.38(12) no . . . .
C51 C52 C57 C58 5.30(16) no . . . .
C53 C52 C57 C56 3.7(2) no . . . .
C53 C52 C57 C58 -172.63(15) no . . . .
C57 C52 C53 C54 -1.7(3) no . . . .
C52 C53 C54 C55 -1.5(3) no . . . .
C53 C54 C55 C56 2.8(4) no . . . .
C54 C55 C56 C57 -0.8(3) no . . . .
C55 C56 C57 C52 -2.4(2) no . . . .
C55 C56 C57 C58 172.92(16) no . . . .
C52 C57 C58 C59 -179.70(14) no . . . .
C52 C57 C58 C63 2.77(16) no . . . .
C56 C57 C58 C59 4.6(3) no . . . .
C56 C57 C58 C63 -172.98(16) no . . . .
C57 C58 C59 C60 -174.89(13) no . . . .
C57 C58 C59 C90 4.2(2) no . . . .
C57 C58 C63 C51 -9.62(15) no . . . .
C57 C58 C63 C62 169.80(12) no . . . .
C59 C58 C63 C51 172.59(12) no . . . .
C59 C58 C63 C62 -8.0(2) no . . . .
C63 C58 C59 C60 2.4(2) no . . . .
C63 C58 C59 C90 -178.52(12) no . . . .
C58 C59 C60 C61 4.0(2) no . . . .
C58 C59 C60 C69 -178.12(12) no . . . .
C58 C59 C90 C91 91.76(19) no . . . .
C58 C59 C90 C95 -89.56(19) no . . . .
C60 C59 C90 C91 -89.14(18) no . . . .
C60 C59 C90 C95 89.54(18) no . . . .
C90 C59 C60 C61 -175.14(12) no . . . .
C90 C59 C60 C69 2.7(2) no . . . .
C59 C60 C61 C62 -4.8(2) no . . . .
C59 C60 C61 C100 172.93(12) no . . . .
C69 C60 C61 C62 177.36(13) no . . . .
C69 C60 C61 C100 -4.9(2) no . . . .
C60 C61 C62 C63 -0.7(2) no . . . .
C60 C61 C62 C80 173.91(12) no . . . .
C100 C61 C62 C63 -178.42(12) no . . . .
C100 C61 C62 C80 -3.8(2) no . . . .
C61 C62 C63 C51 -173.75(13) no . . . .
C61 C62 C63 C58 7.0(2) no . . . .
C61 C62 C80 C81 58.20(19) no . . . .
C61 C62 C80 C85 -119.57(15) no . . . .
C63 C62 C80 C81 -127.31(15) no . . . .
C63 C62 C80 C85 54.9(2) no . . . .
C80 C62 C63 C51 11.7(2) no . . . .
C80 C62 C63 C58 -167.54(12) no . . . .
C70 C71 C72 C73 -177.91(14) no . . . .
C70 C71 C76 C75 178.46(14) no . . . .
C72 C71 C76 C75 0.8(2) no . . . .
C76 C71 C72 C73 -0.4(2) no . . . .
C71 C72 C73 C74 -0.9(2) no . . . .
C72 C73 C74 N77 -176.88(14) no . . . .
C72 C73 C74 C75 1.7(2) no . . . .
N77 C74 C75 C76 177.31(15) no . . . .
C73 C74 C75 C76 -1.3(2) no . . . .
C74 C75 C76 C71 0.1(3) no . . . .
C62 C80 C81 C82 -179.77(13) no . . . .
C62 C80 C85 C84 179.90(13) no . . . .
C81 C80 C85 C84 2.1(2) no . . . .
C85 C80 C81 C82 -1.9(2) no . . . .
C80 C81 C82 C83 -0.1(3) no . . . .
C81 C82 C83 C84 2.0(3) no . . . .
C81 C82 C83 C86 -176.66(15) no . . . .
C82 C83 C84 C85 -1.9(3) no . . . .
C82 C83 C86 C87 -65.5(2) no . . . .
C82 C83 C86 C88 53.5(2) no . . . .
C82 C83 C86 C89 174.00(14) no . . . .
C84 C83 C86 C87 115.96(18) no . . . .
C84 C83 C86 C88 -125.03(17) no . . . .
C84 C83 C86 C89 -4.6(2) no . . . .
C86 C83 C84 C85 176.72(14) no . . . .
C83 C84 C85 C80 -0.1(3) no . . . .
C59 C90 C91 C92 178.50(15) no . . . .
C59 C90 C95 C94 -177.93(14) no . . . .
C91 C90 C95 C94 0.8(3) no . . . .
C95 C90 C91 C92 -0.2(3) no . . . .
C90 C91 C92 C93 -1.5(3) no . . . .
C91 C92 C93 C94 2.6(3) no . . . .
C91 C92 C93 C96 -177.99(18) no . . . .
C92 C93 C94 C95 -2.0(3) no . . . .
C92 C93 C96 C97 44.3(2) no . . . .
C92 C93 C96 C98 -75.0(2) no . . . .
C92 C93 C96 C99 166.98(17) no . . . .
C94 C93 C96 C97 -136.28(17) no . . . .
C94 C93 C96 C98 104.38(19) no . . . .
C94 C93 C96 C99 -13.6(3) no . . . .
C96 C93 C94 C95 178.58(15) no . . . .
C93 C94 C95 C90 0.4(3) 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 0.150 0.620 0.218 13 0 ' '
2 0.150 0.880 0.718 13 0 ' '
3 0.181 0.858 0.451 28 0 ' '
4 0.181 0.642 0.951 28 0 ' '
5 0.819 0.358 0.048 29 0 ' '
6 0.819 0.142 0.548 28 0 ' '
7 0.850 0.120 0.282 13 0 ' '
8 0.850 0.380 0.782 13 0 ' '
