#------------------------------------------------------------------------------
#$Date: 2015-12-09 13:58:21 +0200 (Wed, 09 Dec 2015) $
#$Revision: 170987 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/93/1529378.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_1529378
loop_
_publ_author_name
'Katoono, Ryo'
'Kawai, Shunsuke'
'Fujiwara, Kenshu'
'Suzuki, Takanori'
_publ_section_title
;
 Controllability of dynamic double helices: quantitative analysis of the
 inversion of a screw-sense preference upon complexation
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6592
_journal_paper_doi               10.1039/C5SC02614H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C87 H75 N4 O4'
_chemical_formula_sum            'C87 H75 N4 O4'
_chemical_formula_weight         1240.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.277(6)
_cell_angle_beta                 99.848(12)
_cell_angle_gamma                100.275(13)
_cell_formula_units_Z            2
_cell_length_a                   11.962(7)
_cell_length_b                   15.810(9)
_cell_length_c                   19.746(10)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.80
_cell_volume                     3572(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18105
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1314.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     826
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0000P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                4520
_reflns_number_total             10926
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc02614h2.cif
_cod_data_source_block           140203r
_cod_depositor_comments          'Adding full bibliography for 1529378.cif.'
_cod_original_cell_volume        3572(4)
_cod_database_code               1529378
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 1.3556(4) 0.3027(4) 1.0100(3) 0.084(2) Uani 1.0 2 d .
O2 O 0.9984(4) 0.0720(4) 1.2019(3) 0.0619(15) Uani 1.0 2 d .
O3 O -0.3541(4) 0.3605(3) 0.5131(3) 0.0539(14) Uani 1.0 2 d .
O4 O -0.0268(4) 0.2996(3) 0.2596(3) 0.0560(14) Uani 1.0 2 d .
N1 N 1.2092(5) 0.2595(4) 0.9157(4) 0.0540(17) Uani 1.0 2 d .
N2 N 0.8505(4) 0.1322(4) 1.1543(3) 0.0391(14) Uani 1.0 2 d .
N3 N -0.2735(4) 0.2628(4) 0.5694(3) 0.0406(14) Uani 1.0 2 d .
N4 N 0.1391(5) 0.3583(4) 0.3400(3) 0.0412(14) Uani 1.0 2 d .
C1 C 1.1759(5) 0.2282(5) 1.0286(4) 0.0423(18) Uani 1.0 2 d .
C2 C 1.1300(5) 0.2797(5) 1.0728(4) 0.0462(19) Uani 1.0 2 d .
C3 C 1.0566(5) 0.2446(5) 1.1146(4) 0.0423(18) Uani 1.0 2 d .
C4 C 1.0331(5) 0.1554(5) 1.1125(4) 0.0376(17) Uani 1.0 2 d .
C5 C 1.0824(6) 0.1015(5) 1.0705(4) 0.062(3) Uani 1.0 2 d .
C6 C 1.1514(6) 0.1388(5) 1.0276(4) 0.063(3) Uani 1.0 2 d .
C7 C 1.2552(6) 0.2685(5) 0.9835(4) 0.050(2) Uani 1.0 2 d .
C8 C 0.9579(6) 0.1157(5) 1.1594(4) 0.0430(18) Uani 1.0 2 d .
C9 C 1.2846(6) 0.2857(6) 0.8661(5) 0.080(3) Uani 1.0 2 d .
C10 C 1.2293(7) 0.3412(7) 0.8098(5) 0.098(4) Uani 1.0 2 d .
C11 C 1.2429(7) 0.4241(6) 0.8468(5) 0.093(4) Uani 1.0 2 d .
C12 C 1.1865(6) 0.4810(6) 0.7862(5) 0.076(3) Uani 1.0 2 d .
C13 C 0.7760(5) 0.1016(5) 1.2032(4) 0.0479(19) Uani 1.0 2 d .
C14 C 0.6611(5) 0.0430(5) 1.1647(4) 0.0446(18) Uani 1.0 2 d .
C15 C 0.6763(6) -0.0411(5) 1.1282(4) 0.051(2) Uani 1.0 2 d .
C16 C 0.5638(6) -0.0972(5) 1.0853(4) 0.068(3) Uani 1.0 2 d .
C17 C 1.0885(5) 0.2280(5) 0.8863(4) 0.0460(19) Uani 1.0 2 d .
C18 C 1.0548(6) 0.1476(5) 0.8442(4) 0.055(2) Uani 1.0 2 d .
C19 C 0.9388(6) 0.1191(5) 0.8115(4) 0.0462(19) Uani 1.0 2 d .
C20 C 0.8581(5) 0.1699(5) 0.8234(4) 0.0380(17) Uani 1.0 2 d .
C21 C 0.8937(6) 0.2500(5) 0.8672(4) 0.0437(18) Uani 1.0 2 d .
C22 C 1.0086(5) 0.2775(5) 0.8990(4) 0.0464(19) Uani 1.0 2 d .
C23 C 0.7397(6) 0.1392(5) 0.7875(4) 0.0446(19) Uani 1.0 2 d .
C24 C 0.6422(6) 0.1108(5) 0.7573(4) 0.0423(18) Uani 1.0 2 d .
C25 C 0.5265(5) 0.0715(5) 0.7200(3) 0.0361(16) Uani 1.0 2 d .
C26 C 0.5038(6) -0.0151(5) 0.6900(4) 0.0464(19) Uani 1.0 2 d .
C27 C 0.3937(6) -0.0557(5) 0.6540(4) 0.0483(19) Uani 1.0 2 d .
C28 C 0.3065(6) -0.0109(5) 0.6483(4) 0.0454(18) Uani 1.0 2 d .
C29 C 0.3267(6) 0.0781(5) 0.6777(4) 0.0411(17) Uani 1.0 2 d .
C30 C 0.4375(5) 0.1197(5) 0.7136(3) 0.0361(16) Uani 1.0 2 d .
C31 C 0.4638(5) 0.2106(5) 0.7425(4) 0.0375(17) Uani 1.0 2 d .
C32 C 0.4912(5) 0.2855(5) 0.7658(4) 0.0338(16) Uani 1.0 2 d .
C33 C 0.5176(5) 0.3771(4) 0.7923(4) 0.0306(15) Uani 1.0 2 d .
C34 C 0.4889(5) 0.4390(4) 0.7498(4) 0.0325(16) Uani 1.0 2 d .
C35 C 0.5116(5) 0.5268(5) 0.7766(4) 0.0384(17) Uani 1.0 2 d .
C36 C 0.5607(5) 0.5562(5) 0.8462(4) 0.0410(17) Uani 1.0 2 d .
C37 C 0.5900(5) 0.4965(5) 0.8889(4) 0.0421(18) Uani 1.0 2 d .
C38 C 0.5708(5) 0.4069(5) 0.8626(4) 0.0371(17) Uani 1.0 2 d .
C39 C 0.6050(5) 0.3495(5) 0.9086(4) 0.0356(16) Uani 1.0 2 d .
C40 C 0.6403(5) 0.3051(5) 0.9486(4) 0.0379(17) Uani 1.0 2 d .
C41 C 0.6895(5) 0.2580(5) 1.0008(4) 0.0365(17) Uani 1.0 2 d .
C42 C 0.7061(5) 0.2919(5) 1.0710(4) 0.0446(18) Uani 1.0 2 d .
C43 C 0.7619(5) 0.2515(5) 1.1216(4) 0.0435(18) Uani 1.0 2 d .
C44 C 0.7985(5) 0.1754(5) 1.1013(4) 0.0349(16) Uani 1.0 2 d .
C45 C 0.7801(5) 0.1407(4) 1.0316(4) 0.0365(16) Uani 1.0 2 d .
C46 C 0.7272(5) 0.1822(4) 0.9818(4) 0.0353(16) Uani 1.0 2 d .
C47 C -0.1918(5) 0.3179(5) 0.4724(4) 0.0413(18) Uani 1.0 2 d .
C48 C -0.1722(5) 0.2419(5) 0.4399(4) 0.0408(17) Uani 1.0 2 d .
C49 C -0.1031(5) 0.2440(5) 0.3904(4) 0.0449(18) Uani 1.0 2 d .
C50 C -0.0468(5) 0.3235(5) 0.3783(4) 0.0380(17) Uani 1.0 2 d .
C51 C -0.0651(5) 0.3990(5) 0.4111(4) 0.0443(18) Uani 1.0 2 d .
C52 C -0.1402(5) 0.3985(5) 0.4577(4) 0.0477(19) Uani 1.0 2 d .
C53 C -0.2780(6) 0.3184(5) 0.5213(4) 0.0402(17) Uani 1.0 2 d .
C54 C 0.0238(6) 0.3249(5) 0.3210(4) 0.0420(18) Uani 1.0 2 d .
C55 C -0.3733(5) 0.2487(5) 0.6056(4) 0.053(2) Uani 1.0 2 d .
C56 C -0.4897(6) 0.2088(6) 0.5610(4) 0.068(3) Uani 1.0 2 d .
C57 C -0.4994(8) 0.1233(6) 0.5255(5) 0.080(3) Uani 1.0 2 d .
C58 C -0.6267(7) 0.0859(6) 0.4816(5) 0.092(3) Uani 1.0 2 d .
C59 C 0.2045(5) 0.3743(5) 0.2834(4) 0.0419(18) Uani 1.0 2 d .
C60 C 0.1731(6) 0.4466(5) 0.2454(4) 0.0461(19) Uani 1.0 2 d .
C61 C 0.1997(6) 0.5360(5) 0.2882(4) 0.0481(19) Uani 1.0 2 d .
C62 C 0.1732(6) 0.6067(5) 0.2439(4) 0.054(2) Uani 1.0 2 d .
C63 C -0.1688(5) 0.2363(5) 0.5950(4) 0.0409(17) Uani 1.0 2 d .
C64 C -0.1714(6) 0.1504(5) 0.6046(4) 0.052(2) Uani 1.0 2 d .
C65 C -0.0701(6) 0.1224(5) 0.6253(4) 0.055(2) Uani 1.0 2 d .
C66 C 0.0384(5) 0.1803(5) 0.6387(4) 0.0443(18) Uani 1.0 2 d .
C67 C 0.0388(5) 0.2673(5) 0.6325(3) 0.0395(17) Uani 1.0 2 d .
C68 C -0.0634(5) 0.2942(5) 0.6110(3) 0.0397(17) Uani 1.0 2 d .
C69 C 0.1450(6) 0.1503(5) 0.6575(4) 0.0475(19) Uani 1.0 2 d .
C70 C 0.2312(6) 0.1225(5) 0.6691(4) 0.0438(18) Uani 1.0 2 d .
C71 C 0.4317(5) 0.4107(5) 0.6774(4) 0.0398(17) Uani 1.0 2 d .
C72 C 0.3835(5) 0.3933(5) 0.6177(4) 0.0413(18) Uani 1.0 2 d .
C73 C 0.3252(5) 0.3801(5) 0.5461(4) 0.0382(17) Uani 1.0 2 d .
C74 C 0.2483(5) 0.3037(5) 0.5145(4) 0.0414(17) Uani 1.0 2 d .
C75 C 0.1876(6) 0.2952(5) 0.4464(4) 0.0449(18) Uani 1.0 2 d .
C76 C 0.2023(5) 0.3656(5) 0.4094(4) 0.0414(18) Uani 1.0 2 d .
C77 C 0.2818(5) 0.4400(5) 0.4400(4) 0.0414(18) Uani 1.0 2 d .
C78 C 0.3436(5) 0.4484(5) 0.5073(4) 0.0433(18) Uani 1.0 2 d .
C79 C 0.5144(10) 0.2756(7) 0.3337(6) 0.125(4) Uiso 1.0 2 d .
C80 C 0.4052(9) 0.2382(7) 0.3307(6) 0.114(4) Uiso 1.0 2 d .
C81 C 0.3316(10) 0.1908(7) 0.2682(6) 0.123(4) Uiso 1.0 2 d .
C82 C 0.3856(9) 0.1891(7) 0.2100(6) 0.119(4) Uiso 1.0 2 d .
C83 C 0.4955(9) 0.2266(7) 0.2179(6) 0.115(4) Uiso 1.0 2 d .
C84 C 0.5637(10) 0.2695(7) 0.2780(7) 0.123(4) Uiso 1.0 2 d .
C85 C 0.9850(6) 0.4722(5) 1.0617(4) 0.054(2) Uani 1.0 2 d .
C86 C 0.8924(6) 0.4666(5) 1.0098(4) 0.055(2) Uani 1.0 2 d .
C87 C 0.9051(6) 0.4922(5) 0.9459(4) 0.052(2) Uani 1.0 2 d .
H2 H 1.1485 0.3411 1.0751 0.0555 Uiso 1.0 2 calc R
H3 H 1.0235 0.2813 1.1438 0.0507 Uiso 1.0 2 calc R
H5 H 1.0693 0.0405 1.0711 0.0745 Uiso 1.0 2 calc R
H6 H 1.1824 0.1022 0.9970 0.0759 Uiso 1.0 2 calc R
H9A H 1.3008 0.2326 0.8406 0.0958 Uiso 1.0 2 calc R
H9B H 1.3595 0.3211 0.8930 0.0958 Uiso 1.0 2 calc R
H10A H 1.2709 0.3426 0.7706 0.1181 Uiso 1.0 2 calc R
H10B H 1.1462 0.3155 0.7911 0.1181 Uiso 1.0 2 calc R
H11A H 1.3258 0.4497 0.8660 0.1114 Uiso 1.0 2 calc R
H11B H 1.2000 0.4232 0.8854 0.1114 Uiso 1.0 2 calc R
H12A H 1.1051 0.4536 0.7671 0.0917 Uiso 1.0 2 calc R
H12B H 1.2303 0.4810 0.7485 0.0917 Uiso 1.0 2 calc R
H12C H 1.1917 0.5411 0.8081 0.0917 Uiso 1.0 2 calc R
H13A H 0.7603 0.1526 1.2318 0.0575 Uiso 1.0 2 calc R
H13B H 0.8181 0.0690 1.2351 0.0575 Uiso 1.0 2 calc R
H14A H 0.6103 0.0311 1.1985 0.0535 Uiso 1.0 2 calc R
H14B H 0.6221 0.0741 1.1303 0.0535 Uiso 1.0 2 calc R
H15A H 0.7101 -0.0740 1.1631 0.0618 Uiso 1.0 2 calc R
H15B H 0.7320 -0.0290 1.0971 0.0618 Uiso 1.0 2 calc R
H16A H 0.5303 -0.0654 1.0501 0.0820 Uiso 1.0 2 calc R
H16B H 0.5091 -0.1111 1.1159 0.0820 Uiso 1.0 2 calc R
H16C H 0.5794 -0.1513 1.0622 0.0820 Uiso 1.0 2 calc R
H18 H 1.1097 0.1123 0.8376 0.0665 Uiso 1.0 2 calc R
H19 H 0.9147 0.0648 0.7811 0.0555 Uiso 1.0 2 calc R
H21 H 0.8393 0.2854 0.8750 0.0525 Uiso 1.0 2 calc R
H22 H 1.0329 0.3313 0.9300 0.0557 Uiso 1.0 2 calc R
H26 H 0.5641 -0.0470 0.6941 0.0557 Uiso 1.0 2 calc R
H27 H 0.3791 -0.1152 0.6331 0.0580 Uiso 1.0 2 calc R
H28 H 0.2309 -0.0397 0.6243 0.0544 Uiso 1.0 2 calc R
H35 H 0.4934 0.5673 0.7469 0.0461 Uiso 1.0 2 calc R
H36 H 0.5744 0.6164 0.8647 0.0493 Uiso 1.0 2 calc R
H37 H 0.6235 0.5165 0.9367 0.0505 Uiso 1.0 2 calc R
H42 H 0.6792 0.3433 1.0846 0.0535 Uiso 1.0 2 calc R
H43 H 0.7748 0.2758 1.1695 0.0522 Uiso 1.0 2 calc R
H45 H 0.8040 0.0880 1.0179 0.0439 Uiso 1.0 2 calc R
H46 H 0.7166 0.1586 0.9339 0.0423 Uiso 1.0 2 calc R
H48 H -0.2059 0.1877 0.4513 0.0489 Uiso 1.0 2 calc R
H49 H -0.0943 0.1913 0.3649 0.0539 Uiso 1.0 2 calc R
H51 H -0.0262 0.4529 0.4020 0.0531 Uiso 1.0 2 calc R
H52 H -0.1560 0.4513 0.4790 0.0573 Uiso 1.0 2 calc R
H55A H -0.3782 0.3057 0.6310 0.0641 Uiso 1.0 2 calc R
H55B H -0.3562 0.2111 0.6409 0.0641 Uiso 1.0 2 calc R
H56A H -0.5486 0.2074 0.5908 0.0821 Uiso 1.0 2 calc R
H56B H -0.5080 0.2467 0.5262 0.0821 Uiso 1.0 2 calc R
H57A H -0.4801 0.0848 0.5597 0.0965 Uiso 1.0 2 calc R
H57B H -0.4433 0.1242 0.4939 0.0965 Uiso 1.0 2 calc R
H58A H -0.6463 0.1245 0.4483 0.1106 Uiso 1.0 2 calc R
H58B H -0.6818 0.0825 0.5131 0.1106 Uiso 1.0 2 calc R
H58C H -0.6307 0.0276 0.4564 0.1106 Uiso 1.0 2 calc R
H59A H 0.1895 0.3199 0.2494 0.0503 Uiso 1.0 2 calc R
H59B H 0.2885 0.3890 0.3038 0.0503 Uiso 1.0 2 calc R
H60A H 0.2145 0.4490 0.2061 0.0553 Uiso 1.0 2 calc R
H60B H 0.0890 0.4314 0.2253 0.0553 Uiso 1.0 2 calc R
H61A H 0.2827 0.5506 0.3110 0.0578 Uiso 1.0 2 calc R
H61B H 0.1534 0.5359 0.3251 0.0578 Uiso 1.0 2 calc R
H62A H 0.0909 0.5928 0.2215 0.0647 Uiso 1.0 2 calc R
H62B H 0.2207 0.6084 0.2081 0.0647 Uiso 1.0 2 calc R
H62C H 0.1910 0.6635 0.2740 0.0647 Uiso 1.0 2 calc R
H64 H -0.2437 0.1106 0.5968 0.0625 Uiso 1.0 2 calc R
H65 H -0.0733 0.0631 0.6307 0.0663 Uiso 1.0 2 calc R
H67 H 0.1101 0.3085 0.6431 0.0474 Uiso 1.0 2 calc R
H68 H -0.0611 0.3537 0.6071 0.0476 Uiso 1.0 2 calc R
H74 H 0.2367 0.2564 0.5396 0.0496 Uiso 1.0 2 calc R
H75 H 0.1364 0.2419 0.4249 0.0539 Uiso 1.0 2 calc R
H77 H 0.2948 0.4867 0.4145 0.0497 Uiso 1.0 2 calc R
H78 H 0.3986 0.5005 0.5274 0.0520 Uiso 1.0 2 calc R
H79 H 0.5591 0.3078 0.3767 0.1495 Uiso 1.0 2 calc R
H80 H 0.3747 0.2432 0.3720 0.1365 Uiso 1.0 2 calc R
H81 H 0.2534 0.1630 0.2659 0.1479 Uiso 1.0 2 calc R
H82 H 0.3429 0.1609 0.1653 0.1423 Uiso 1.0 2 calc R
H83 H 0.5294 0.2231 0.1777 0.1384 Uiso 1.0 2 calc R
H84 H 0.6432 0.2942 0.2808 0.1474 Uiso 1.0 2 calc R
H85 H 0.9740 0.4514 1.1037 0.0645 Uiso 1.0 2 calc R
H86 H 0.8169 0.4447 1.0171 0.0654 Uiso 1.0 2 calc R
H87 H 0.8401 0.4852 0.9091 0.0627 Uiso 1.0 2 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 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_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_3
C7 N1 C9 119.7(6) yes . .
C7 N1 C17 124.2(7) yes . .
C9 N1 C17 116.1(6) yes . .
C8 N2 C13 120.2(6) yes . .
C8 N2 C44 123.7(6) yes . .
C13 N2 C44 116.1(5) yes . .
C53 N3 C55 116.7(6) yes . .
C53 N3 C63 121.3(6) yes . .
C55 N3 C63 120.5(6) yes . .
C54 N4 C59 117.5(5) yes . .
C54 N4 C76 122.9(6) yes . .
C59 N4 C76 118.9(5) yes . .
C2 C1 C6 118.4(7) yes . .
C2 C1 C7 120.6(7) yes . .
C6 C1 C7 121.0(7) yes . .
C1 C2 C3 121.9(7) yes . .
C2 C3 C4 118.7(7) yes . .
C3 C4 C5 120.9(7) yes . .
C3 C4 C8 120.0(6) yes . .
C5 C4 C8 119.0(7) yes . .
C4 C5 C6 118.5(7) yes . .
C1 C6 C5 121.5(8) yes . .
O1 C7 N1 124.7(8) yes . .
O1 C7 C1 119.2(7) yes . .
N1 C7 C1 116.0(6) yes . .
O2 C8 N2 123.1(7) yes . .
O2 C8 C4 119.2(6) yes . .
N2 C8 C4 117.6(6) yes . .
N1 C9 C10 114.2(7) yes . .
C9 C10 C11 104.8(7) yes . .
C10 C11 C12 103.7(8) yes . .
N2 C13 C14 111.9(5) yes . .
C13 C14 C15 112.7(6) yes . .
C14 C15 C16 113.3(6) yes . .
N1 C17 C18 118.5(7) yes . .
N1 C17 C22 120.6(6) yes . .
C18 C17 C22 120.8(6) yes . .
C17 C18 C19 118.9(7) yes . .
C18 C19 C20 120.2(6) yes . .
C19 C20 C21 120.0(6) yes . .
C19 C20 C23 118.6(6) yes . .
C21 C20 C23 121.4(7) yes . .
C20 C21 C22 119.3(7) yes . .
C17 C22 C21 120.8(6) yes . .
C20 C23 C24 177.6(8) yes . .
C23 C24 C25 176.5(8) yes . .
C24 C25 C26 118.5(7) yes . .
C24 C25 C30 121.4(6) yes . .
C26 C25 C30 120.2(6) yes . .
C25 C26 C27 120.5(7) yes . .
C26 C27 C28 120.2(7) yes . .
C27 C28 C29 120.9(6) yes . .
C28 C29 C30 119.2(7) yes . .
C28 C29 C70 118.4(6) yes . .
C30 C29 C70 122.4(6) yes . .
C25 C30 C29 118.9(6) yes . .
C25 C30 C31 119.5(5) yes . .
C29 C30 C31 121.6(7) yes . .
C30 C31 C32 176.5(7) yes . .
C31 C32 C33 176.5(7) yes . .
C32 C33 C34 121.7(6) yes . .
C32 C33 C38 119.7(6) yes . .
C34 C33 C38 118.6(6) yes . .
C33 C34 C35 121.0(6) yes . .
C33 C34 C71 120.2(6) yes . .
C35 C34 C71 118.8(7) yes . .
C34 C35 C36 120.7(7) yes . .
C35 C36 C37 119.3(6) yes . .
C36 C37 C38 121.3(6) yes . .
C33 C38 C37 119.1(7) yes . .
C33 C38 C39 122.4(6) yes . .
C37 C38 C39 118.5(6) yes . .
C38 C39 C40 175.8(6) yes . .
C39 C40 C41 175.1(6) yes . .
C40 C41 C42 119.7(7) yes . .
C40 C41 C46 121.1(6) yes . .
C42 C41 C46 119.0(7) yes . .
C41 C42 C43 120.7(7) yes . .
C42 C43 C44 119.2(6) yes . .
N2 C44 C43 118.4(6) yes . .
N2 C44 C45 121.4(6) yes . .
C43 C44 C45 120.2(7) yes . .
C44 C45 C46 120.2(7) yes . .
C41 C46 C45 120.7(6) yes . .
C48 C47 C52 120.9(7) yes . .
C48 C47 C53 121.7(6) yes . .
C52 C47 C53 117.3(7) yes . .
C47 C48 C49 119.8(7) yes . .
C48 C49 C50 119.6(7) yes . .
C49 C50 C51 120.5(7) yes . .
C49 C50 C54 118.9(6) yes . .
C51 C50 C54 120.1(6) yes . .
C50 C51 C52 120.9(7) yes . .
C47 C52 C51 118.0(7) yes . .
O3 C53 N3 121.9(7) yes . .
O3 C53 C47 120.6(7) yes . .
N3 C53 C47 117.1(6) yes . .
O4 C54 N4 123.3(7) yes . .
O4 C54 C50 119.1(6) yes . .
N4 C54 C50 117.5(6) yes . .
N3 C55 C56 116.8(6) yes . .
C55 C56 C57 114.9(7) yes . .
C56 C57 C58 110.9(8) yes . .
N4 C59 C60 113.7(6) yes . .
C59 C60 C61 116.1(6) yes . .
C60 C61 C62 112.4(6) yes . .
N3 C63 C64 120.0(6) yes . .
N3 C63 C68 121.4(7) yes . .
C64 C63 C68 118.6(6) yes . .
C63 C64 C65 120.6(6) yes . .
C64 C65 C66 121.0(7) yes . .
C65 C66 C67 117.5(6) yes . .
C65 C66 C69 121.1(7) yes . .
C67 C66 C69 121.4(6) yes . .
C66 C67 C68 120.8(6) yes . .
C63 C68 C67 121.3(7) yes . .
C66 C69 C70 176.0(7) yes . .
C29 C70 C69 172.3(7) yes . .
C34 C71 C72 175.3(8) yes . .
C71 C72 C73 175.2(8) yes . .
C72 C73 C74 122.3(7) yes . .
C72 C73 C78 119.0(6) yes . .
C74 C73 C78 118.7(6) yes . .
C73 C74 C75 120.7(7) yes . .
C74 C75 C76 120.0(6) yes . .
N4 C76 C75 120.6(6) yes . .
N4 C76 C77 120.5(7) yes . .
C75 C76 C77 118.9(6) yes . .
C76 C77 C78 121.3(7) yes . .
C73 C78 C77 120.2(6) yes . .
C80 C79 C84 121.8(10) yes . .
C79 C80 C81 122.8(12) yes . .
C80 C81 C82 113.6(10) yes . .
C81 C82 C83 119.6(10) yes . .
C82 C83 C84 125.4(12) yes . .
C79 C84 C83 116.7(11) yes . .
C86 C85 C87 120.4(7) yes . 2_767
C85 C86 C87 121.8(7) yes . .
C85 C87 C86 117.8(6) yes 2_767 .
C1 C2 H2 119.064 no . .
C3 C2 H2 119.081 no . .
C2 C3 H3 120.635 no . .
C4 C3 H3 120.635 no . .
C4 C5 H5 120.739 no . .
C6 C5 H5 120.745 no . .
C1 C6 H6 119.239 no . .
C5 C6 H6 119.229 no . .
N1 C9 H9A 108.711 no . .
N1 C9 H9B 108.715 no . .
C10 C9 H9A 108.717 no . .
C10 C9 H9B 108.715 no . .
H9A C9 H9B 107.629 no . .
C9 C10 H10A 110.779 no . .
C9 C10 H10B 110.783 no . .
C11 C10 H10A 110.791 no . .
C11 C10 H10B 110.787 no . .
H10A C10 H10B 108.853 no . .
C10 C11 H11A 111.014 no . .
C10 C11 H11B 111.017 no . .
C12 C11 H11A 111.029 no . .
C12 C11 H11B 111.023 no . .
H11A C11 H11B 109.008 no . .
C11 C12 H12A 109.466 no . .
C11 C12 H12B 109.480 no . .
C11 C12 H12C 109.465 no . .
H12A C12 H12B 109.478 no . .
H12A C12 H12C 109.471 no . .
H12B C12 H12C 109.468 no . .
N2 C13 H13A 109.237 no . .
N2 C13 H13B 109.226 no . .
C14 C13 H13A 109.233 no . .
C14 C13 H13B 109.235 no . .
H13A C13 H13B 107.924 no . .
C13 C14 H14A 109.061 no . .
C13 C14 H14B 109.059 no . .
C15 C14 H14A 109.054 no . .
C15 C14 H14B 109.052 no . .
H14A C14 H14B 107.824 no . .
C14 C15 H15A 108.916 no . .
C14 C15 H15B 108.919 no . .
C16 C15 H15A 108.926 no . .
C16 C15 H15B 108.923 no . .
H15A C15 H15B 107.747 no . .
C15 C16 H16A 109.475 no . .
C15 C16 H16B 109.464 no . .
C15 C16 H16C 109.475 no . .
H16A C16 H16B 109.468 no . .
H16A C16 H16C 109.473 no . .
H16B C16 H16C 109.473 no . .
C17 C18 H18 120.537 no . .
C19 C18 H18 120.534 no . .
C18 C19 H19 119.922 no . .
C20 C19 H19 119.923 no . .
C20 C21 H21 120.364 no . .
C22 C21 H21 120.370 no . .
C17 C22 H22 119.625 no . .
C21 C22 H22 119.614 no . .
C25 C26 H26 119.749 no . .
C27 C26 H26 119.739 no . .
C26 C27 H27 119.894 no . .
C28 C27 H27 119.887 no . .
C27 C28 H28 119.551 no . .
C29 C28 H28 119.549 no . .
C34 C35 H35 119.674 no . .
C36 C35 H35 119.669 no . .
C35 C36 H36 120.370 no . .
C37 C36 H36 120.358 no . .
C36 C37 H37 119.347 no . .
C38 C37 H37 119.348 no . .
C41 C42 H42 119.659 no . .
C43 C42 H42 119.666 no . .
C42 C43 H43 120.410 no . .
C44 C43 H43 120.415 no . .
C44 C45 H45 119.894 no . .
C46 C45 H45 119.889 no . .
C41 C46 H46 119.634 no . .
C45 C46 H46 119.630 no . .
C47 C48 H48 120.078 no . .
C49 C48 H48 120.091 no . .
C48 C49 H49 120.227 no . .
C50 C49 H49 120.217 no . .
C50 C51 H51 119.530 no . .
C52 C51 H51 119.546 no . .
C47 C52 H52 120.993 no . .
C51 C52 H52 120.998 no . .
N3 C55 H55A 108.088 no . .
N3 C55 H55B 108.080 no . .
C56 C55 H55A 108.089 no . .
C56 C55 H55B 108.084 no . .
H55A C55 H55B 107.289 no . .
C55 C56 H56A 108.555 no . .
C55 C56 H56B 108.545 no . .
C57 C56 H56A 108.553 no . .
C57 C56 H56B 108.553 no . .
H56A C56 H56B 107.538 no . .
C56 C57 H57A 109.460 no . .
C56 C57 H57B 109.464 no . .
C58 C57 H57A 109.455 no . .
C58 C57 H57B 109.454 no . .
H57A C57 H57B 108.043 no . .
C57 C58 H58A 109.466 no . .
C57 C58 H58B 109.471 no . .
C57 C58 H58C 109.475 no . .
H58A C58 H58B 109.469 no . .
H58A C58 H58C 109.473 no . .
H58B C58 H58C 109.473 no . .
N4 C59 H59A 108.820 no . .
N4 C59 H59B 108.822 no . .
C60 C59 H59A 108.823 no . .
C60 C59 H59B 108.820 no . .
H59A C59 H59B 107.677 no . .
C59 C60 H60A 108.266 no . .
C59 C60 H60B 108.255 no . .
C61 C60 H60A 108.272 no . .
C61 C60 H60B 108.268 no . .
H60A C60 H60B 107.393 no . .
C60 C61 H61A 109.117 no . .
C60 C61 H61B 109.116 no . .
C62 C61 H61A 109.107 no . .
C62 C61 H61B 109.109 no . .
H61A C61 H61B 107.851 no . .
C61 C62 H62A 109.465 no . .
C61 C62 H62B 109.466 no . .
C61 C62 H62C 109.470 no . .
H62A C62 H62B 109.475 no . .
H62A C62 H62C 109.476 no . .
H62B C62 H62C 109.474 no . .
C63 C64 H64 119.685 no . .
C65 C64 H64 119.692 no . .
C64 C65 H65 119.488 no . .
C66 C65 H65 119.492 no . .
C66 C67 H67 119.599 no . .
C68 C67 H67 119.610 no . .
C63 C68 H68 119.351 no . .
C67 C68 H68 119.332 no . .
C73 C74 H74 119.633 no . .
C75 C74 H74 119.628 no . .
C74 C75 H75 119.988 no . .
C76 C75 H75 119.972 no . .
C76 C77 H77 119.354 no . .
C78 C77 H77 119.354 no . .
C73 C78 H78 119.891 no . .
C77 C78 H78 119.876 no . .
C80 C79 H79 119.087 no . .
C84 C79 H79 119.080 no . .
C79 C80 H80 118.604 no . .
C81 C80 H80 118.609 no . .
C80 C81 H81 123.214 no . .
C82 C81 H81 123.217 no . .
C81 C82 H82 120.178 no . .
C83 C82 H82 120.185 no . .
C82 C83 H83 117.296 no . .
C84 C83 H83 117.303 no . .
C79 C84 H84 121.655 no . .
C83 C84 H84 121.655 no . .
C86 C85 H85 119.809 no . .
C87 C85 H85 119.812 no 2_767 .
C85 C86 H86 119.110 no . .
C87 C86 H86 119.103 no . .
C85 C87 H87 121.124 no 2_767 .
C86 C87 H87 121.126 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_2
O1 C7 1.221(8) yes .
O2 C8 1.241(9) yes .
O3 C53 1.222(9) yes .
O4 C54 1.238(8) yes .
N1 C7 1.337(10) yes .
N1 C9 1.489(11) yes .
N1 C17 1.432(8) yes .
N2 C8 1.346(9) yes .
N2 C13 1.490(9) yes .
N2 C44 1.434(9) yes .
N3 C53 1.374(10) yes .
N3 C55 1.492(9) yes .
N3 C63 1.423(9) yes .
N4 C54 1.355(8) yes .
N4 C59 1.491(9) yes .
N4 C76 1.426(8) yes .
C1 C2 1.369(10) yes .
C1 C6 1.388(11) yes .
C1 C7 1.521(11) yes .
C2 C3 1.396(10) yes .
C3 C4 1.382(10) yes .
C4 C5 1.389(11) yes .
C4 C8 1.513(10) yes .
C5 C6 1.393(12) yes .
C9 C10 1.627(14) yes .
C10 C11 1.385(14) yes .
C11 C12 1.706(14) yes .
C13 C14 1.528(8) yes .
C14 C15 1.486(10) yes .
C15 C16 1.520(8) yes .
C17 C18 1.380(10) yes .
C17 C22 1.374(11) yes .
C18 C19 1.393(9) yes .
C19 C20 1.392(11) yes .
C20 C21 1.392(10) yes .
C20 C23 1.439(9) yes .
C21 C22 1.376(8) yes .
C23 C24 1.193(9) yes .
C24 C25 1.440(9) yes .
C25 C26 1.379(10) yes .
C25 C30 1.414(10) yes .
C26 C27 1.383(9) yes .
C27 C28 1.360(11) yes .
C28 C29 1.413(10) yes .
C29 C30 1.393(8) yes .
C29 C70 1.441(11) yes .
C30 C31 1.434(10) yes .
C31 C32 1.181(10) yes .
C32 C33 1.435(10) yes .
C33 C34 1.418(10) yes .
C33 C38 1.406(9) yes .
C34 C35 1.382(9) yes .
C34 C71 1.451(9) yes .
C35 C36 1.384(9) yes .
C36 C37 1.395(11) yes .
C37 C38 1.409(10) yes .
C38 C39 1.426(10) yes .
C39 C40 1.194(10) yes .
C40 C41 1.451(10) yes .
C41 C42 1.388(10) yes .
C41 C46 1.384(10) yes .
C42 C43 1.393(10) yes .
C43 C44 1.389(10) yes .
C44 C45 1.379(9) yes .
C45 C46 1.377(10) yes .
C47 C48 1.367(10) yes .
C47 C52 1.401(10) yes .
C47 C53 1.528(10) yes .
C48 C49 1.383(10) yes .
C49 C50 1.385(10) yes .
C50 C51 1.355(10) yes .
C50 C54 1.525(10) yes .
C51 C52 1.393(10) yes .
C55 C56 1.496(9) yes .
C56 C57 1.417(12) yes .
C57 C58 1.587(11) yes .
C59 C60 1.513(11) yes .
C60 C61 1.502(10) yes .
C61 C62 1.547(11) yes .
C63 C64 1.391(11) yes .
C63 C68 1.381(8) yes .
C64 C65 1.378(10) yes .
C65 C66 1.411(9) yes .
C66 C67 1.396(11) yes .
C66 C69 1.444(10) yes .
C67 C68 1.382(9) yes .
C69 C70 1.191(11) yes .
C71 C72 1.194(10) yes .
C72 C73 1.436(9) yes .
C73 C74 1.382(8) yes .
C73 C78 1.409(11) yes .
C74 C75 1.394(9) yes .
C75 C76 1.409(11) yes .
C76 C77 1.370(9) yes .
C77 C78 1.385(9) yes .
C79 C80 1.323(15) yes .
C79 C84 1.334(18) yes .
C80 C81 1.420(14) yes .
C81 C82 1.413(18) yes .
C82 C83 1.317(14) yes .
C83 C84 1.342(15) yes .
C85 C86 1.357(10) yes .
C85 C87 1.376(10) yes 2_767
C86 C87 1.396(11) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13A 0.990 no .
C13 H13B 0.990 no .
C14 H14A 0.990 no .
C14 H14B 0.990 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.980 no .
C16 H16B 0.980 no .
C16 H16C 0.980 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C42 H42 0.950 no .
C43 H43 0.950 no .
C45 H45 0.950 no .
C46 H46 0.950 no .
C48 H48 0.950 no .
C49 H49 0.950 no .
C51 H51 0.950 no .
C52 H52 0.950 no .
C55 H55A 0.990 no .
C55 H55B 0.990 no .
C56 H56A 0.990 no .
C56 H56B 0.990 no .
C57 H57A 0.990 no .
C57 H57B 0.990 no .
C58 H58A 0.980 no .
C58 H58B 0.980 no .
C58 H58C 0.980 no .
C59 H59A 0.990 no .
C59 H59B 0.990 no .
C60 H60A 0.990 no .
C60 H60B 0.990 no .
C61 H61A 0.990 no .
C61 H61B 0.990 no .
C62 H62A 0.980 no .
C62 H62B 0.980 no .
C62 H62C 0.980 no .
C64 H64 0.950 no .
C65 H65 0.950 no .
C67 H67 0.950 no .
C68 H68 0.950 no .
C74 H74 0.950 no .
C75 H75 0.950 no .
C77 H77 0.950 no .
C78 H78 0.950 no .
C79 H79 0.950 no .
C80 H80 0.950 no .
C81 H81 0.950 no .
C82 H82 0.950 no .
C83 H83 0.950 no .
C84 H84 0.950 no .
C85 H85 0.950 no .
C86 H86 0.950 no .
C87 H87 0.950 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_2
O1 C2 3.140(9) no .
O1 C6 3.326(9) no .
O1 C9 2.787(10) no .
O1 C17 3.580(8) no .
O2 C3 3.439(9) no .
O2 C5 2.997(10) no .
O2 C13 2.785(9) no .
O2 C44 3.595(9) no .
O3 C48 3.491(9) no .
O3 C52 2.945(9) no .
O3 C55 2.708(9) no .
O3 C56 3.000(10) no .
O3 C63 3.539(9) no .
O4 C49 3.061(9) no .
O4 C51 3.340(9) no .
O4 C59 2.742(7) no .
O4 C60 3.100(8) no .
O4 C76 3.573(7) no .
N1 C2 3.389(10) no .
N1 C6 3.182(11) no .
N1 C11 3.083(12) no .
N2 C3 3.050(8) no .
N2 C5 3.537(10) no .
N2 C15 3.058(8) no .
N3 C48 3.017(9) no .
N3 C57 3.083(9) no .
N4 C49 3.497(9) no .
N4 C51 3.139(9) no .
N4 C61 3.118(10) no .
C1 C4 2.783(10) no .
C1 C17 2.824(10) no .
C1 C22 3.237(10) no .
C2 C5 2.767(11) no .
C2 C17 3.597(10) no .
C2 C22 3.484(10) no .
C3 C6 2.765(11) no .
C3 C43 3.572(9) no .
C3 C44 3.041(9) no .
C3 C45 3.442(8) no .
C4 C44 2.853(9) no .
C4 C45 3.125(8) no .
C6 C17 3.317(12) no .
C7 C18 3.427(9) no .
C7 C22 3.168(10) no .
C8 C14 3.554(10) no .
C8 C43 3.503(11) no .
C8 C45 3.125(9) no .
C9 C18 3.119(10) no .
C9 C22 3.456(10) no .
C10 C17 2.966(13) no .
C10 C18 3.595(13) no .
C10 C22 3.489(12) no .
C11 C17 3.563(12) no .
C13 C43 3.044(11) no .
C13 C45 3.528(10) no .
C14 C43 3.562(10) no .
C14 C44 2.965(10) no .
C14 C45 3.583(10) no .
C17 C20 2.760(8) no .
C18 C21 2.787(11) no .
C19 C22 2.760(9) no .
C19 C24 3.499(10) no .
C21 C24 3.577(9) no .
C21 C46 3.411(10) no .
C23 C26 3.480(9) no .
C24 C31 2.870(11) no .
C24 C32 3.563(11) no .
C25 C28 2.768(8) no .
C25 C32 3.509(11) no .
C26 C29 2.782(11) no .
C27 C30 2.792(10) no .
C28 C69 3.466(11) no .
C29 C32 3.569(9) no .
C31 C34 3.553(11) no .
C31 C38 3.546(9) no .
C31 C70 2.916(8) no .
C32 C39 2.881(9) no .
C32 C71 2.902(11) no .
C33 C36 2.818(9) no .
C33 C40 3.594(10) no .
C34 C37 2.771(9) no .
C35 C38 2.804(11) no .
C35 C72 3.488(9) no .
C37 C40 3.495(11) no .
C39 C42 3.517(10) no .
C39 C46 3.583(10) no .
C41 C44 2.779(10) no .
C42 C45 2.761(10) no .
C43 C46 2.770(9) no .
C47 C50 2.749(10) no .
C47 C63 2.880(10) no .
C47 C68 3.002(9) no .
C48 C51 2.758(10) no .
C48 C63 3.070(10) no .
C48 C68 3.346(9) no .
C49 C52 2.775(10) no .
C49 C75 3.380(9) no .
C50 C75 3.030(9) no .
C50 C76 2.874(9) no .
C51 C76 3.338(10) no .
C53 C56 3.081(10) no .
C53 C68 2.973(9) no .
C54 C60 3.088(10) no .
C54 C75 3.026(10) no .
C54 C77 3.576(8) no .
C55 C64 3.099(10) no .
C59 C77 3.058(9) no .
C61 C77 3.596(10) no .
C63 C66 2.814(10) no .
C64 C67 2.766(9) no .
C65 C68 2.756(11) no .
C65 C70 3.559(10) no .
C67 C70 3.577(11) no .
C71 C74 3.591(9) no .
C71 C78 3.502(11) no .
C73 C76 2.806(9) no .
C74 C77 2.770(11) no .
C75 C78 2.771(9) no .
C79 C82 2.707(14) no .
C80 C83 2.637(17) no .
C81 C84 2.797(15) no .
C85 C85 2.752(11) no 2_767
C86 C86 2.713(10) no 2_767
C87 C87 2.789(9) no 2_767
O1 C36 3.266(8) no 2_767
O1 C37 3.421(9) no 2_767
O2 C18 3.391(10) no 2_757
O2 C19 3.230(10) no 2_757
O3 C77 3.093(9) no 2_566
O3 C78 3.081(9) no 2_566
O3 C79 3.600(12) no 1_455
O4 N2 3.108(7) no 1_454
O4 C3 3.258(9) no 1_454
O4 C8 3.261(9) no 1_454
O4 C13 3.491(8) no 1_454
O4 C43 3.290(7) no 1_454
O4 C44 3.571(7) no 1_454
N2 O4 3.108(7) no 1_656
C3 O4 3.258(9) no 1_656
C8 O4 3.261(9) no 1_656
C9 C32 3.421(11) no 1_655
C9 C33 3.531(10) no 1_655
C10 C33 3.478(11) no 1_655
C13 O4 3.491(8) no 1_656
C16 C41 3.596(8) no 2_657
C16 C46 3.462(8) no 2_657
C18 O2 3.391(10) no 2_757
C19 O2 3.230(10) no 2_757
C21 C62 3.448(11) no 2_666
C32 C9 3.421(11) no 1_455
C33 C9 3.531(10) no 1_455
C33 C10 3.478(11) no 1_455
C36 O1 3.266(8) no 2_767
C37 O1 3.421(9) no 2_767
C40 C86 3.507(8) no .
C41 C16 3.596(8) no 2_657
C43 O4 3.290(7) no 1_656
C44 O4 3.571(7) no 1_656
C46 C16 3.462(8) no 2_657
C59 C80 3.584(14) no .
C59 C81 3.510(14) no .
C62 C21 3.448(11) no 2_666
C77 O3 3.093(9) no 2_566
C78 O3 3.081(9) no 2_566
C79 O3 3.600(12) no 1_655
C80 C59 3.584(14) no .
C81 C59 3.510(14) no .
C86 C40 3.507(8) no .
O1 H2 3.0963 no .
O1 H6 3.4161 no .
O1 H9A 3.3015 no .
O1 H9B 2.3724 no .
O2 H5 2.8654 no .
O2 H13A 3.4302 no .
O2 H13B 2.3538 no .
O2 H15B 3.4749 no .
O3 H52 2.7747 no .
O3 H55A 2.6280 no .
O3 H56B 2.4076 no .
O4 H49 2.9814 no .
O4 H51 3.4702 no .
O4 H59A 2.5955 no .
O4 H60B 2.5237 no .
N1 H2 3.4910 no .
N1 H6 3.1249 no .
N1 H10A 3.4371 no .
N1 H10B 2.7494 no .
N1 H11A 3.4167 no .
N1 H11B 2.7460 no .
N1 H18 2.5855 no .
N1 H22 2.6068 no .
N2 H3 2.9008 no .
N2 H14A 3.3384 no .
N2 H14B 2.6609 no .
N2 H15A 3.4309 no .
N2 H15B 2.6861 no .
N2 H43 2.5911 no .
N2 H45 2.6300 no .
N3 H48 2.7911 no .
N3 H56A 3.3642 no .
N3 H56B 2.7455 no .
N3 H57A 3.3590 no .
N3 H57B 2.7757 no .
N3 H64 2.6048 no .
N3 H68 2.6182 no .
N4 H51 3.0114 no .
N4 H60A 3.3425 no .
N4 H60B 2.6973 no .
N4 H61A 3.3818 no .
N4 H61B 2.8374 no .
N4 H75 2.6404 no .
N4 H77 2.5896 no .
C1 H3 3.2696 no .
C1 H5 3.2835 no .
C1 H22 3.1680 no .
C2 H6 3.2242 no .
C2 H22 3.1244 no .
C3 H5 3.2692 no .
C4 H2 3.2450 no .
C4 H6 3.2481 no .
C4 H45 2.9729 no .
C5 H3 3.2700 no .
C5 H45 3.2746 no .
C6 H2 3.2259 no .
C7 H2 2.6470 no .
C7 H6 2.6791 no .
C7 H9A 2.9688 no .
C7 H9B 2.4921 no .
C7 H11B 3.3929 no .
C7 H18 3.5183 no .
C7 H22 3.0700 no .
C8 H3 2.6692 no .
C8 H5 2.6579 no .
C8 H13A 3.0671 no .
C8 H13B 2.5035 no .
C8 H15B 3.1608 no .
C8 H45 3.0048 no .
C9 H11A 2.5521 no .
C9 H11B 2.5692 no .
C9 H18 3.0611 no .
C10 H12A 2.6394 no .
C10 H12B 2.6493 no .
C10 H12C 3.2747 no .
C11 H9A 3.2166 no .
C11 H9B 2.4866 no .
C11 H22 3.4461 no .
C12 H10A 2.5743 no .
C12 H10B 2.5920 no .
C13 H15A 2.7205 no .
C13 H15B 2.6585 no .
C13 H43 2.9161 no .
C14 H16A 2.7125 no .
C14 H16B 2.7202 no .
C14 H16C 3.3409 no .
C15 H13A 3.3440 no .
C15 H13B 2.6740 no .
C15 H45 3.5192 no .
C16 H14A 2.7285 no .
C16 H14B 2.6672 no .
C17 H6 3.3247 no .
C17 H9A 2.8287 no .
C17 H9B 3.2844 no .
C17 H10B 2.5855 no .
C17 H11B 3.1392 no .
C17 H19 3.2480 no .
C17 H21 3.2482 no .
C18 H6 3.3638 no .
C18 H9A 3.0262 no .
C18 H10B 3.0666 no .
C18 H22 3.2485 no .
C19 H21 3.2702 no .
C20 H18 3.2733 no .
C20 H22 3.2473 no .
C20 H46 2.9862 no .
C21 H19 3.2676 no .
C21 H46 2.9434 no .
C22 H2 3.5255 no .
C22 H10B 2.9628 no .
C22 H11B 3.0175 no .
C22 H18 3.2532 no .
C23 H19 2.5913 no .
C23 H21 2.6549 no .
C23 H26 3.4009 no .
C23 H46 2.9334 no .
C24 H19 3.4322 no .
C24 H21 3.5713 no .
C24 H26 2.5752 no .
C24 H46 3.3988 no .
C25 H27 3.2536 no .
C26 H28 3.2343 no .
C28 H26 3.2322 no .
C29 H27 3.2699 no .
C30 H26 3.2792 no .
C30 H28 3.2763 no .
C33 H35 3.2915 no .
C33 H37 3.2819 no .
C34 H36 3.2604 no .
C35 H37 3.2528 no .
C37 H35 3.2564 no .
C38 H36 3.3005 no .
C39 H21 3.2860 no .
C39 H37 2.5908 no .
C39 H42 3.4536 no .
C39 H46 3.5670 no .
C40 H21 3.0354 no .
C40 H37 3.4190 no .
C40 H42 2.6165 no .
C40 H46 2.6376 no .
C41 H21 3.3295 no .
C41 H43 3.2741 no .
C41 H45 3.2548 no .
C42 H46 3.2473 no .
C43 H3 3.0267 no .
C43 H13A 2.8356 no .
C43 H14B 3.0398 no .
C43 H45 3.2563 no .
C44 H3 2.8320 no .
C44 H13A 2.7494 no .
C44 H13B 3.3046 no .
C44 H14B 2.6044 no .
C44 H15B 3.1740 no .
C44 H42 3.2567 no .
C44 H46 3.2444 no .
C45 H3 3.5450 no .
C45 H14B 3.0891 no .
C45 H15B 3.1286 no .
C45 H43 3.2580 no .
C46 H21 3.1569 no .
C46 H42 3.2467 no .
C47 H49 3.2370 no .
C47 H51 3.2555 no .
C47 H68 2.7776 no .
C48 H52 3.2661 no .
C48 H68 3.4600 no .
C49 H51 3.2349 no .
C49 H75 2.8356 no .
C50 H48 3.2504 no .
C50 H52 3.2486 no .
C50 H75 2.8158 no .
C51 H49 3.2337 no .
C52 H48 3.2655 no .
C52 H68 3.1468 no .
C53 H48 2.6913 no .
C53 H52 2.6466 no .
C53 H55A 2.6607 no .
C53 H55B 3.2455 no .
C53 H56B 2.8062 no .
C53 H57B 3.2684 no .
C53 H68 2.7664 no .
C54 H49 2.6511 no .
C54 H51 2.6379 no .
C54 H59A 2.6293 no .
C54 H59B 3.2367 no .
C54 H60B 2.8029 no .
C54 H61B 3.4025 no .
C54 H75 2.8474 no .
C55 H57A 2.6449 no .
C55 H57B 2.6692 no .
C55 H64 2.9002 no .
C56 H58A 2.6775 no .
C56 H58B 2.7022 no .
C56 H58C 3.3020 no .
C56 H64 3.5739 no .
C57 H55A 3.2723 no .
C57 H55B 2.6576 no .
C57 H64 3.1938 no .
C58 H56A 2.6133 no .
C58 H56B 2.6400 no .
C59 H61A 2.7303 no .
C59 H61B 2.7883 no .
C59 H77 2.8660 no .
C60 H62A 2.7309 no .
C60 H62B 2.7401 no .
C60 H62C 3.3662 no .
C60 H77 3.3380 no .
C61 H59A 3.3809 no .
C61 H59B 2.7519 no .
C61 H77 2.8219 no .
C62 H60A 2.6672 no .
C62 H60B 2.7295 no .
C63 H48 2.7825 no .
C63 H55A 3.0612 no .
C63 H55B 2.5433 no .
C63 H57B 3.5632 no .
C63 H65 3.2591 no .
C63 H67 3.2592 no .
C64 H48 3.1308 no .
C64 H55B 2.7289 no .
C64 H57A 3.5746 no .
C64 H57B 3.5200 no .
C64 H68 3.2418 no .
C65 H67 3.2626 no .
C66 H64 3.2822 no .
C66 H68 3.2666 no .
C66 H74 3.4744 no .
C67 H65 3.2601 no .
C67 H74 3.2479 no .
C68 H48 3.3878 no .
C68 H64 3.2421 no .
C69 H28 3.3679 no .
C69 H65 2.6561 no .
C69 H67 2.6496 no .
C69 H74 3.2629 no .
C70 H28 2.6037 no .
C70 H65 3.5190 no .
C70 H67 3.5576 no .
C70 H74 3.5225 no .
C71 H35 2.5895 no .
C71 H74 3.5930 no .
C71 H78 3.4349 no .
C72 H35 3.4046 no .
C72 H67 3.4511 no .
C72 H74 2.6493 no .
C72 H78 2.6157 no .
C73 H67 3.5725 no .
C73 H75 3.2673 no .
C73 H77 3.2761 no .
C74 H67 3.2579 no .
C74 H78 3.2595 no .
C75 H49 3.4868 no .
C75 H77 3.2525 no .
C76 H51 3.2645 no .
C76 H59A 3.1202 no .
C76 H59B 2.5183 no .
C76 H61B 3.4227 no .
C76 H74 3.2833 no .
C76 H78 3.2527 no .
C77 H59B 2.7267 no .
C77 H61A 3.2676 no .
C77 H61B 3.2107 no .
C77 H75 3.2504 no .
C78 H74 3.2619 no .
C79 H81 3.2704 no .
C79 H83 3.1302 no .
C80 H82 3.2472 no .
C80 H83 3.5868 no .
C80 H84 3.1841 no .
C81 H79 3.2583 no .
C81 H83 3.2098 no .
C82 H80 3.2377 no .
C82 H84 3.2128 no .
C83 H79 3.1420 no .
C83 H80 3.5866 no .
C83 H81 3.2312 no .
C84 H80 3.1670 no .
C84 H82 3.2069 no .
C85 H86 3.2295 no 2_767
C85 H87 3.2607 no .
C86 H85 3.2367 no 2_767
C86 H87 3.2327 no 2_767
C87 H85 3.2580 no .
C87 H86 3.2230 no 2_767
H2 H3 2.3419 no .
H2 H22 2.9324 no .
H3 H43 3.0914 no .
H5 H6 2.3431 no .
H5 H45 3.4128 no .
H6 H18 3.1516 no .
H9A H10A 2.3927 no .
H9A H10B 2.5811 no .
H9A H11A 3.3573 no .
H9A H11B 3.5073 no .
H9A H18 2.6871 no .
H9B H10A 2.5580 no .
H9B H10B 2.9462 no .
H9B H11A 2.2532 no .
H9B H11B 2.7073 no .
H10A H11A 2.2862 no .
H10A H11B 2.7923 no .
H10A H12A 2.8710 no .
H10A H12B 2.4001 no .
H10A H12C 3.4661 no .
H10B H11A 2.7923 no .
H10B H11B 2.2750 no .
H10B H12A 2.4080 no .
H10B H12B 2.9103 no .
H10B H12C 3.4749 no .
H10B H18 3.4262 no .
H10B H22 3.2621 no .
H11A H12A 3.0190 no .
H11A H12B 2.5531 no .
H11A H12C 2.5671 no .
H11B H12A 2.5596 no .
H11B H12B 3.0191 no .
H11B H12C 2.5601 no .
H11B H22 2.6024 no .
H13A H14A 2.3213 no .
H13A H14B 2.4071 no .
H13A H15A 3.5716 no .
H13A H15B 3.5834 no .
H13A H43 2.4268 no .
H13B H14A 2.4090 no .
H13B H14B 2.8695 no .
H13B H15A 2.5127 no .
H13B H15B 2.8780 no .
H14A H15A 2.3175 no .
H14A H15B 2.8351 no .
H14A H16A 3.0361 no .
H14A H16B 2.5701 no .
H14B H15A 2.8351 no .
H14B H15B 2.3666 no .
H14B H16A 2.4967 no .
H14B H16B 2.9546 no .
H14B H16C 3.5583 no .
H14B H43 3.3037 no .
H14B H45 3.3615 no .
H15A H16A 2.8568 no .
H15A H16B 2.3636 no .
H15A H16C 2.3545 no .
H15B H16A 2.3698 no .
H15B H16B 2.8566 no .
H15B H16C 2.3484 no .
H15B H45 2.6895 no .
H18 H19 2.3497 no .
H21 H22 2.3259 no .
H21 H46 2.7664 no .
H26 H27 2.3279 no .
H27 H28 2.3021 no .
H35 H36 2.3346 no .
H36 H37 2.3409 no .
H42 H43 2.3441 no .
H45 H46 2.3203 no .
H48 H49 2.3388 no .
H48 H57B 3.1304 no .
H48 H64 3.3297 no .
H49 H75 2.7403 no .
H51 H52 2.3509 no .
H51 H61B 3.0416 no .
H52 H68 3.2697 no .
H55A H56A 2.2812 no .
H55A H56B 2.3361 no .
H55A H57A 3.5086 no .
H55A H57B 3.5613 no .
H55B H56A 2.3316 no .
H55B H56B 2.8324 no .
H55B H57A 2.4636 no .
H55B H57B 2.9726 no .
H55B H64 2.4304 no .
H56A H57A 2.2897 no .
H56A H57B 2.7847 no .
H56A H58A 2.8966 no .
H56A H58B 2.4627 no .
H56A H58C 3.5056 no .
H56B H57A 2.7848 no .
H56B H57B 2.2696 no .
H56B H58A 2.4634 no .
H56B H58B 2.9746 no .
H56B H58C 3.5121 no .
H57A H58A 2.9122 no .
H57A H58B 2.4227 no .
H57A H58C 2.4327 no .
H57A H64 2.7398 no .
H57B H58A 2.4423 no .
H57B H58B 2.9119 no .
H57B H58C 2.4135 no .
H57B H64 2.9178 no .
H59A H60A 2.3014 no .
H59A H60B 2.3559 no .
H59B H60A 2.3616 no .
H59B H60B 2.8484 no .
H59B H61A 2.5549 no .
H59B H61B 3.0829 no .
H59B H77 2.4929 no .
H60A H61A 2.3764 no .
H60A H61B 2.8417 no .
H60A H62A 2.9377 no .
H60A H62B 2.5039 no .
H60A H62C 3.5642 no .
H60B H61A 2.8424 no .
H60B H61B 2.3269 no .
H60B H62A 2.5593 no .
H60B H62B 3.0464 no .
H61A H62A 2.8783 no .
H61A H62B 2.3889 no .
H61A H62C 2.3828 no .
H61A H77 2.3861 no .
H61B H62A 2.3959 no .
H61B H62B 2.8782 no .
H61B H62C 2.3758 no .
H61B H77 2.5248 no .
H64 H65 2.3167 no .
H67 H68 2.3163 no .
H67 H74 2.8680 no .
H74 H75 2.3383 no .
H77 H78 2.3234 no .
H79 H80 2.2401 no .
H79 H84 2.2950 no .
H80 H81 2.3952 no .
H81 H82 2.4113 no .
H82 H83 2.2304 no .
H83 H84 2.2771 no .
H85 H86 2.2918 no .
H85 H87 2.3396 no 2_767
H86 H87 2.3492 no .
O1 H16C 2.9236 no 2_757
O1 H36 2.5630 no 2_767
O1 H37 2.8689 no 2_767
O2 H18 2.9163 no 2_757
O2 H19 2.5955 no 2_757
O2 H81 3.1030 no 1_656
O3 H61A 3.4778 no 2_566
O3 H77 2.5598 no 2_566
O3 H78 2.5435 no 2_566
O3 H79 2.6818 no 1_455
O4 H3 2.4581 no 1_454
O4 H13A 3.0457 no 1_454
O4 H43 2.6469 no 1_454
N1 H15A 3.5105 no 2_757
N1 H16C 3.2967 no 2_757
N3 H61A 3.5679 no 2_566
N3 H61B 3.4924 no 2_566
N3 H62C 3.0860 no 2_566
C1 H82 3.4713 no 1_656
C2 H36 3.5568 no 2_767
C2 H59A 3.3921 no 1_656
C2 H60A 3.3844 no 1_656
C3 H59A 2.8476 no 1_656
C3 H60A 3.5283 no 1_656
C3 H60B 3.3632 no 1_656
C4 H59A 3.5103 no 1_656
C5 H5 3.3722 no 2_757
C5 H82 3.2574 no 1_656
C6 H15B 3.4612 no 2_757
C6 H82 3.1783 no 1_656
C7 H16C 3.1076 no 2_757
C7 H36 3.4148 no 2_767
C7 H37 3.4987 no 2_767
C8 H18 3.5604 no 2_757
C9 H15A 3.3378 no 2_757
C9 H16C 3.2216 no 2_757
C10 H67 3.2910 no 1_655
C11 H86 3.4371 no 2_767
C12 H42 3.4671 no 2_767
C12 H62A 3.2864 no 2_666
C12 H67 3.5398 no 1_655
C12 H85 3.3362 no 2_767
C13 H49 3.3141 no 1_656
C14 H83 3.4953 no 1_556
C15 H6 3.3623 no 2_757
C15 H9A 3.2148 no 2_757
C15 H18 2.9841 no 2_757
C16 H9A 3.2508 no 2_757
C16 H46 3.2623 no 2_657
C18 H15A 3.2487 no 2_757
C18 H15B 3.5509 no 2_757
C19 H65 3.5409 no 1_655
C20 H62C 3.5265 no 2_666
C21 H62A 3.2128 no 2_666
C21 H62B 3.2144 no 2_666
C21 H62C 3.3405 no 2_666
C22 H62A 3.5237 no 2_666
C23 H55B 3.3409 no 1_655
C23 H62C 3.5044 no 2_666
C24 H16B 3.3299 no 2_657
C24 H55B 2.9556 no 1_655
C25 H14A 2.9171 no 2_657
C25 H16B 3.3348 no 2_657
C25 H55B 3.1312 no 1_655
C25 H57A 3.1888 no 1_655
C26 H14A 2.7961 no 2_657
C26 H57A 3.2012 no 1_655
C26 H58C 3.4874 no 2_556
C27 H13A 3.4811 no 2_657
C27 H14A 2.8992 no 2_657
C27 H48 3.0586 no 2_556
C27 H57A 3.3912 no 1_655
C27 H57B 3.1740 no 2_556
C28 H13A 3.5518 no 2_657
C28 H13B 3.0955 no 2_657
C28 H14A 3.0933 no 2_657
C28 H48 3.1194 no 2_556
C28 H49 3.4128 no 2_556
C28 H57A 3.5634 no 1_655
C28 H58B 3.2217 no 1_655
C29 H13B 3.4590 no 2_657
C29 H14A 3.2282 no 2_657
C29 H15A 3.2535 no 2_657
C29 H56A 3.1679 no 1_655
C29 H57A 3.5506 no 1_655
C29 H58B 3.2444 no 1_655
C30 H14A 3.1515 no 2_657
C30 H15A 3.3213 no 2_657
C30 H16B 3.3431 no 2_657
C30 H55B 3.2708 no 1_655
C30 H56A 2.9556 no 1_655
C30 H57A 3.3620 no 1_655
C31 H9A 3.0059 no 1_455
C31 H10A 3.4422 no 1_455
C31 H16B 3.3731 no 2_657
C31 H55A 3.4553 no 1_655
C31 H55B 3.1849 no 1_655
C31 H56A 2.9682 no 1_655
C32 H9A 2.9754 no 1_455
C32 H9B 3.2279 no 1_455
C32 H10A 2.9464 no 1_455
C32 H55A 3.3308 no 1_655
C32 H55B 3.5179 no 1_655
C32 H56A 3.4416 no 1_655
C32 H62B 3.4733 no 2_666
C33 H9A 3.4841 no 1_455
C33 H9B 3.0742 no 1_455
C33 H10A 2.8503 no 1_455
C33 H11A 3.2185 no 1_455
C33 H61A 3.5298 no 2_666
C33 H62B 3.0995 no 2_666
C34 H10A 2.8986 no 1_455
C34 H11A 3.2649 no 1_455
C34 H12B 3.2736 no 1_455
C34 H60A 3.5768 no 2_666
C34 H61A 3.1537 no 2_666
C35 H11A 3.2358 no 1_455
C35 H12B 3.2475 no 1_455
C35 H59B 3.2715 no 2_666
C35 H60A 3.1828 no 2_666
C35 H61A 3.5405 no 2_666
C36 H2 3.5565 no 2_767
C36 H11A 3.1214 no 1_455
C36 H60A 3.0506 no 2_666
C37 H2 3.5775 no 2_767
C37 H9B 3.5643 no 1_455
C37 H11A 3.0547 no 1_455
C37 H60A 3.3057 no 2_666
C37 H87 2.9911 no .
C38 H9B 2.8449 no 1_455
C38 H11A 3.1331 no 1_455
C38 H62B 3.0901 no 2_666
C38 H87 3.1680 no .
C39 H9B 2.8480 no 1_455
C39 H62B 3.4118 no 2_666
C39 H86 3.0393 no .
C39 H87 3.2166 no .
C40 H9B 3.4155 no 1_455
C40 H16B 3.2405 no 2_657
C40 H16C 3.2042 no 2_657
C40 H86 2.7861 no .
C41 H16A 3.5580 no 2_657
C41 H16B 3.3389 no 2_657
C41 H16C 3.3026 no 2_657
C41 H86 3.0214 no .
C42 H12C 3.2272 no 2_767
C42 H83 3.3736 no 1_556
C42 H86 2.9521 no .
C43 H12C 3.3035 no 2_767
C43 H83 3.1461 no 1_556
C46 H16A 3.2114 no 2_657
C46 H16B 3.0707 no 2_657
C46 H16C 3.5513 no 2_657
C47 H79 3.2107 no 1_455
C48 H27 2.9149 no 2_556
C48 H28 3.1910 no 2_556
C49 H13A 3.2912 no 1_454
C49 H27 3.4784 no 2_556
C49 H28 3.2708 no 2_556
C51 H52 3.4376 no 2_566
C52 H51 3.4561 no 2_566
C53 H61B 3.4907 no 2_566
C53 H77 3.2353 no 2_566
C53 H78 3.5929 no 2_566
C53 H79 3.1371 no 1_455
C54 H3 3.4778 no 1_454
C55 H61A 3.2848 no 2_566
C55 H62C 2.9398 no 2_566
C56 H74 3.4553 no 1_455
C57 H57A 3.4482 no 2_456
C57 H58C 3.0978 no 2_456
C58 H57A 3.2583 no 2_456
C58 H64 3.2707 no 2_456
C58 H74 3.5597 no 1_455
C58 H80 3.4968 no 1_455
C59 H3 3.2004 no 1_454
C59 H80 3.5643 no .
C59 H81 3.4777 no .
C60 H2 3.4987 no 1_454
C60 H3 3.1351 no 1_454
C60 H85 3.3684 no 1_454
C60 H87 3.3490 no 2_666
C61 H55A 3.0474 no 2_566
C61 H68 3.3710 no 2_566
C62 H12A 3.2563 no 2_666
C62 H21 3.0710 no 2_666
C62 H55A 3.1445 no 2_566
C62 H55B 3.5583 no 2_566
C62 H68 3.4690 no 2_566
C62 H87 3.1459 no 2_666
C63 H62C 2.9343 no 2_566
C64 H58C 3.2810 no 2_456
C65 H19 3.3418 no 1_455
C66 H10B 3.3684 no 1_455
C67 H10A 3.4595 no 1_455
C67 H10B 3.1167 no 1_455
C67 H12A 3.5821 no 1_455
C68 H61B 3.2568 no 2_566
C68 H62C 3.0164 no 2_566
C69 H10A 3.4629 no 1_455
C69 H10B 3.4656 no 1_455
C70 H9A 3.4948 no 1_455
C70 H15A 3.4773 no 2_657
C70 H56A 3.4340 no 1_655
C70 H58B 3.4360 no 1_655
C71 H10A 3.0371 no 1_455
C71 H12B 3.2763 no 1_455
C71 H55A 3.2305 no 1_655
C71 H56A 3.5097 no 1_655
C71 H61A 3.3239 no 2_666
C72 H55A 3.3706 no 1_655
C72 H56A 3.1912 no 1_655
C72 H56B 3.3369 no 1_655
C73 H56A 3.4832 no 1_655
C73 H56B 3.1845 no 1_655
C74 H56A 3.3361 no 1_655
C74 H56B 3.1809 no 1_655
C74 H58A 3.4955 no 1_655
C74 H80 3.5224 no .
C75 H80 3.0515 no .
C76 H52 3.5944 no 2_566
C76 H80 3.1817 no .
C77 H52 2.9713 no 2_566
C78 H52 2.9985 no 2_566
C78 H78 3.2573 no 2_666
C79 H26 3.5159 no 2_656
C79 H27 3.1262 no 2_656
C79 H35 3.1206 no 2_666
C79 H59B 3.5099 no .
C80 H26 3.0977 no 2_656
C80 H27 3.5303 no 2_656
C80 H58A 3.1867 no 1_655
C80 H59A 3.3462 no .
C80 H59B 3.0284 no .
C81 H26 2.8994 no 2_656
C81 H59A 2.8988 no .
C81 H59B 3.2738 no .
C82 H26 3.1885 no 2_656
C82 H36 3.5666 no 2_666
C82 H59A 3.5127 no .
C83 H13A 3.5465 no 1_554
C83 H14B 3.4994 no 1_554
C83 H26 3.5426 no 2_656
C83 H35 3.2173 no 2_666
C83 H36 3.2878 no 2_666
C84 H13A 3.4102 no 1_554
C84 H27 3.2809 no 2_656
C84 H35 2.8638 no 2_666
C84 H43 3.5754 no 1_554
C85 H2 3.0969 no .
C85 H11B 3.2221 no 2_767
C85 H12C 3.5993 no 2_767
C85 H22 3.3986 no .
C85 H22 3.1374 no 2_767
C85 H60B 3.4394 no 1_656
C85 H62A 3.3827 no 1_656
C86 H11B 3.0160 no 2_767
C86 H21 3.5408 no .
C86 H22 3.3485 no .
C86 H22 3.1740 no 2_767
C86 H37 3.5577 no .
C86 H42 3.5681 no .
C87 H2 2.8842 no 2_767
C87 H21 3.2885 no .
C87 H22 3.2011 no .
C87 H22 3.3536 no 2_767
C87 H37 3.4354 no .
C87 H60A 3.4128 no 2_666
C87 H62A 3.4194 no 2_666
C87 H62B 3.2255 no 2_666
H2 C36 3.5565 no 2_767
H2 C37 3.5775 no 2_767
H2 C60 3.4987 no 1_656
H2 C85 3.0969 no .
H2 C87 2.8842 no 2_767
H2 H36 3.2423 no 2_767
H2 H37 3.2738 no 2_767
H2 H59A 3.4612 no 1_656
H2 H60A 2.8158 no 1_656
H2 H60B 3.3681 no 1_656
H2 H85 3.0272 no .
H2 H87 2.7004 no 2_767
H3 O4 2.4581 no 1_656
H3 C54 3.4778 no 1_656
H3 C59 3.2004 no 1_656
H3 C60 3.1351 no 1_656
H3 H59A 2.5476 no 1_656
H3 H60A 3.1320 no 1_656
H3 H60B 2.6010 no 1_656
H3 H85 3.0258 no .
H5 C5 3.3722 no 2_757
H5 H5 3.0011 no 2_757
H5 H6 3.3746 no 2_757
H5 H19 3.5327 no 2_757
H5 H45 3.2598 no 2_757
H5 H82 3.5486 no 1_656
H6 C15 3.3623 no 2_757
H6 H5 3.3746 no 2_757
H6 H15B 2.5238 no 2_757
H6 H16C 3.2654 no 2_757
H6 H45 3.0207 no 2_757
H6 H82 3.4625 no 1_656
H9A C15 3.2148 no 2_757
H9A C16 3.2508 no 2_757
H9A C31 3.0059 no 1_655
H9A C32 2.9754 no 1_655
H9A C33 3.4841 no 1_655
H9A C70 3.4948 no 1_655
H9A H15A 2.4789 no 2_757
H9A H15B 3.5698 no 2_757
H9A H16B 3.3027 no 2_757
H9A H16C 2.7811 no 2_757
H9B C32 3.2279 no 1_655
H9B C33 3.0742 no 1_655
H9B C37 3.5643 no 1_655
H9B C38 2.8449 no 1_655
H9B C39 2.8480 no 1_655
H9B C40 3.4155 no 1_655
H9B H16C 3.0995 no 2_757
H10A C31 3.4422 no 1_655
H10A C32 2.9464 no 1_655
H10A C33 2.8503 no 1_655
H10A C34 2.8986 no 1_655
H10A C67 3.4595 no 1_655
H10A C69 3.4629 no 1_655
H10A C71 3.0371 no 1_655
H10A H67 2.8199 no 1_655
H10B C66 3.3684 no 1_655
H10B C67 3.1167 no 1_655
H10B C69 3.4656 no 1_655
H10B H62A 3.3952 no 2_666
H10B H67 2.8650 no 1_655
H11A C33 3.2185 no 1_655
H11A C34 3.2649 no 1_655
H11A C35 3.2358 no 1_655
H11A C36 3.1214 no 1_655
H11A C37 3.0547 no 1_655
H11A C38 3.1331 no 1_655
H11A H37 3.5117 no 1_655
H11A H42 3.3080 no 2_767
H11A H86 3.5230 no 2_767
H11B C85 3.2221 no 2_767
H11B C86 3.0160 no 2_767
H11B H85 3.1349 no 2_767
H11B H86 2.7155 no 2_767
H12A C62 3.2563 no 2_666
H12A C67 3.5821 no 1_655
H12A H60B 3.2064 no 2_666
H12A H61B 3.3524 no 2_666
H12A H62A 2.3869 no 2_666
H12A H62C 3.5955 no 2_666
H12A H67 3.1521 no 1_655
H12A H68 3.4490 no 1_655
H12A H85 3.1666 no 2_767
H12B C34 3.2736 no 1_655
H12B C35 3.2475 no 1_655
H12B C71 3.2763 no 1_655
H12B H35 3.2063 no 1_655
H12B H67 3.1585 no 1_655
H12C C42 3.2272 no 2_767
H12C C43 3.3035 no 2_767
H12C C85 3.5993 no 2_767
H12C H42 2.6663 no 2_767
H12C H43 2.8173 no 2_767
H12C H60B 3.4252 no 2_666
H12C H62A 3.5652 no 2_666
H12C H85 2.8613 no 2_767
H12C H86 3.4519 no 2_767
H13A O4 3.0457 no 1_656
H13A C27 3.4811 no 2_657
H13A C28 3.5518 no 2_657
H13A C49 3.2912 no 1_656
H13A C83 3.5465 no 1_556
H13A C84 3.4102 no 1_556
H13A H27 3.4373 no 2_657
H13A H28 3.5385 no 2_657
H13A H49 2.8213 no 1_656
H13A H83 3.2252 no 1_556
H13A H84 2.9904 no 1_556
H13B C28 3.0955 no 2_657
H13B C29 3.4590 no 2_657
H13B H18 3.3591 no 2_757
H13B H28 3.0082 no 2_657
H13B H49 2.9173 no 1_656
H14A C25 2.9171 no 2_657
H14A C26 2.7961 no 2_657
H14A C27 2.8992 no 2_657
H14A C28 3.0933 no 2_657
H14A C29 3.2282 no 2_657
H14A C30 3.1515 no 2_657
H14A H26 3.2371 no 2_657
H14A H27 3.3932 no 2_657
H14A H83 3.3989 no 1_556
H14B C83 3.4994 no 1_556
H14B H83 2.8969 no 1_556
H15A N1 3.5105 no 2_757
H15A C9 3.3378 no 2_757
H15A C18 3.2487 no 2_757
H15A C29 3.2535 no 2_657
H15A C30 3.3213 no 2_657
H15A C70 3.4773 no 2_657
H15A H9A 2.4789 no 2_757
H15A H18 2.3428 no 2_757
H15B C6 3.4612 no 2_757
H15B C18 3.5509 no 2_757
H15B H6 2.5238 no 2_757
H15B H9A 3.5698 no 2_757
H15B H18 2.7322 no 2_757
H16A C41 3.5580 no 2_657
H16A C46 3.2114 no 2_657
H16A H16A 3.1308 no 2_657
H16A H46 3.1428 no 2_657
H16B C24 3.3299 no 2_657
H16B C25 3.3348 no 2_657
H16B C30 3.3431 no 2_657
H16B C31 3.3731 no 2_657
H16B C40 3.2405 no 2_657
H16B C41 3.3389 no 2_657
H16B C46 3.0707 no 2_657
H16B H9A 3.3027 no 2_757
H16B H46 2.6452 no 2_657
H16C O1 2.9236 no 2_757
H16C N1 3.2967 no 2_757
H16C C7 3.1076 no 2_757
H16C C9 3.2216 no 2_757
H16C C40 3.2042 no 2_657
H16C C41 3.3026 no 2_657
H16C C46 3.5513 no 2_657
H16C H6 3.2654 no 2_757
H16C H9A 2.7811 no 2_757
H16C H9B 3.0995 no 2_757
H16C H46 3.5358 no 2_657
H18 O2 2.9163 no 2_757
H18 C8 3.5604 no 2_757
H18 C15 2.9841 no 2_757
H18 H13B 3.3591 no 2_757
H18 H15A 2.3428 no 2_757
H18 H15B 2.7322 no 2_757
H19 O2 2.5955 no 2_757
H19 C65 3.3418 no 1_655
H19 H5 3.5327 no 2_757
H19 H65 2.9959 no 1_655
H21 C62 3.0710 no 2_666
H21 C86 3.5408 no .
H21 C87 3.2885 no .
H21 H62A 2.9892 no 2_666
H21 H62B 2.5985 no 2_666
H21 H62C 3.1275 no 2_666
H21 H87 3.1425 no .
H22 C85 3.3986 no .
H22 C85 3.1374 no 2_767
H22 C86 3.3485 no .
H22 C86 3.1740 no 2_767
H22 C87 3.2011 no .
H22 C87 3.3536 no 2_767
H22 H62A 3.5511 no 2_666
H22 H85 3.5936 no 2_767
H26 C79 3.5159 no 2_656
H26 C80 3.0977 no 2_656
H26 C81 2.8994 no 2_656
H26 C82 3.1885 no 2_656
H26 C83 3.5426 no 2_656
H26 H14A 3.2371 no 2_657
H26 H58A 3.2989 no 2_556
H26 H58C 3.2417 no 2_556
H26 H80 3.4610 no 2_656
H26 H81 3.1556 no 2_656
H27 C48 2.9149 no 2_556
H27 C49 3.4784 no 2_556
H27 C79 3.1262 no 2_656
H27 C80 3.5303 no 2_656
H27 C84 3.2809 no 2_656
H27 H13A 3.4373 no 2_657
H27 H14A 3.3932 no 2_657
H27 H48 2.4232 no 2_556
H27 H49 3.4132 no 2_556
H27 H57B 2.7408 no 2_556
H27 H79 3.2495 no 2_656
H27 H84 3.4744 no 2_656
H28 C48 3.1910 no 2_556
H28 C49 3.2708 no 2_556
H28 H13A 3.5385 no 2_657
H28 H13B 3.0082 no 2_657
H28 H48 2.5503 no 2_556
H28 H49 2.7032 no 2_556
H28 H58B 3.2840 no 1_655
H35 C79 3.1206 no 2_666
H35 C83 3.2173 no 2_666
H35 C84 2.8638 no 2_666
H35 H12B 3.2063 no 1_455
H35 H59B 2.9517 no 2_666
H35 H60A 3.5224 no 2_666
H35 H79 3.3742 no 2_666
H35 H83 3.5316 no 2_666
H35 H84 3.0057 no 2_666
H36 O1 2.5630 no 2_767
H36 C2 3.5568 no 2_767
H36 C7 3.4148 no 2_767
H36 C82 3.5666 no 2_666
H36 C83 3.2878 no 2_666
H36 H2 3.2423 no 2_767
H36 H42 3.4900 no 2_667
H36 H60A 3.3422 no 2_666
H36 H83 3.1589 no 2_666
H37 O1 2.8689 no 2_767
H37 C7 3.4987 no 2_767
H37 C86 3.5577 no .
H37 C87 3.4354 no .
H37 H2 3.2738 no 2_767
H37 H11A 3.5117 no 1_455
H37 H86 3.0482 no .
H37 H87 2.8522 no .
H42 C12 3.4671 no 2_767
H42 C86 3.5681 no .
H42 H11A 3.3080 no 2_767
H42 H12C 2.6663 no 2_767
H42 H36 3.4900 no 2_667
H42 H83 3.3167 no 1_556
H42 H85 3.5674 no .
H42 H86 2.7225 no .
H43 O4 2.6469 no 1_656
H43 C84 3.5754 no 1_556
H43 H12C 2.8173 no 2_767
H43 H83 2.9425 no 1_556
H43 H84 2.9282 no 1_556
H45 H5 3.2598 no 2_757
H45 H6 3.0207 no 2_757
H46 C16 3.2623 no 2_657
H46 H16A 3.1428 no 2_657
H46 H16B 2.6452 no 2_657
H46 H16C 3.5358 no 2_657
H48 C27 3.0586 no 2_556
H48 C28 3.1194 no 2_556
H48 H27 2.4232 no 2_556
H48 H28 2.5503 no 2_556
H49 C13 3.3141 no 1_454
H49 C28 3.4128 no 2_556
H49 H13A 2.8213 no 1_454
H49 H13B 2.9173 no 1_454
H49 H27 3.4132 no 2_556
H49 H28 2.7032 no 2_556
H51 C52 3.4561 no 2_566
H51 H52 2.9549 no 2_566
H51 H68 3.0868 no 2_566
H52 C51 3.4376 no 2_566
H52 C76 3.5944 no 2_566
H52 C77 2.9713 no 2_566
H52 C78 2.9985 no 2_566
H52 H51 2.9549 no 2_566
H52 H77 3.0649 no 2_566
H52 H78 3.1155 no 2_566
H55A C31 3.4553 no 1_455
H55A C32 3.3308 no 1_455
H55A C61 3.0474 no 2_566
H55A C62 3.1445 no 2_566
H55A C71 3.2305 no 1_455
H55A C72 3.3706 no 1_455
H55A H61A 2.3969 no 2_566
H55A H61B 3.2415 no 2_566
H55A H62B 3.3816 no 2_566
H55A H62C 2.5913 no 2_566
H55A H77 3.5297 no 2_566
H55B C23 3.3409 no 1_455
H55B C24 2.9556 no 1_455
H55B C25 3.1312 no 1_455
H55B C30 3.2708 no 1_455
H55B C31 3.1849 no 1_455
H55B C32 3.5179 no 1_455
H55B C62 3.5583 no 2_566
H55B H62C 2.6991 no 2_566
H56A C29 3.1679 no 1_455
H56A C30 2.9556 no 1_455
H56A C31 2.9682 no 1_455
H56A C32 3.4416 no 1_455
H56A C70 3.4340 no 1_455
H56A C71 3.5097 no 1_455
H56A C72 3.1912 no 1_455
H56A C73 3.4832 no 1_455
H56A C74 3.3361 no 1_455
H56A H74 2.8697 no 1_455
H56B C72 3.3369 no 1_455
H56B C73 3.1845 no 1_455
H56B C74 3.1809 no 1_455
H56B H74 3.1383 no 1_455
H56B H79 3.3986 no 1_455
H56B H80 3.1154 no 1_455
H57A C25 3.1888 no 1_455
H57A C26 3.2012 no 1_455
H57A C27 3.3912 no 1_455
H57A C28 3.5634 no 1_455
H57A C29 3.5506 no 1_455
H57A C30 3.3620 no 1_455
H57A C57 3.4482 no 2_456
H57A C58 3.2583 no 2_456
H57A H57A 3.2460 no 2_456
H57A H57B 3.2527 no 2_456
H57A H58C 2.4207 no 2_456
H57B C27 3.1740 no 2_556
H57B H27 2.7408 no 2_556
H57B H57A 3.2527 no 2_456
H57B H58C 2.9263 no 2_456
H58A C74 3.4955 no 1_455
H58A C80 3.1867 no 1_455
H58A H26 3.2989 no 2_556
H58A H74 3.2410 no 1_455
H58A H75 3.4558 no 1_455
H58A H80 2.5551 no 1_455
H58B C28 3.2217 no 1_455
H58B C29 3.2444 no 1_455
H58B C70 3.4360 no 1_455
H58B H28 3.2840 no 1_455
H58B H64 3.3937 no 2_456
H58B H74 3.0899 no 1_455
H58C C26 3.4874 no 2_556
H58C C57 3.0978 no 2_456
H58C C64 3.2810 no 2_456
H58C H26 3.2417 no 2_556
H58C H57A 2.4207 no 2_456
H58C H57B 2.9263 no 2_456
H58C H64 2.4177 no 2_456
H59A C2 3.3921 no 1_454
H59A C3 2.8476 no 1_454
H59A C4 3.5103 no 1_454
H59A C80 3.3462 no .
H59A C81 2.8988 no .
H59A C82 3.5127 no .
H59A H2 3.4612 no 1_454
H59A H3 2.5476 no 1_454
H59A H80 3.4794 no .
H59A H81 2.7639 no .
H59B C35 3.2715 no 2_666
H59B C79 3.5099 no .
H59B C80 3.0284 no .
H59B C81 3.2738 no .
H59B H35 2.9517 no 2_666
H59B H80 3.0583 no .
H59B H81 3.4908 no .
H60A C2 3.3844 no 1_454
H60A C3 3.5283 no 1_454
H60A C34 3.5768 no 2_666
H60A C35 3.1828 no 2_666
H60A C36 3.0506 no 2_666
H60A C37 3.3057 no 2_666
H60A C87 3.4128 no 2_666
H60A H2 2.8158 no 1_454
H60A H3 3.1320 no 1_454
H60A H35 3.5224 no 2_666
H60A H36 3.3422 no 2_666
H60A H85 3.2316 no 1_454
H60A H87 2.6495 no 2_666
H60B C3 3.3632 no 1_454
H60B C85 3.4394 no 1_454
H60B H2 3.3681 no 1_454
H60B H3 2.6010 no 1_454
H60B H12A 3.2064 no 2_666
H60B H12C 3.4252 no 2_666
H60B H85 2.6410 no 1_454
H60B H87 3.2786 no 2_666
H61A O3 3.4778 no 2_566
H61A N3 3.5679 no 2_566
H61A C33 3.5298 no 2_666
H61A C34 3.1537 no 2_666
H61A C35 3.5405 no 2_666
H61A C55 3.2848 no 2_566
H61A C71 3.3239 no 2_666
H61A H55A 2.3969 no 2_566
H61B N3 3.4924 no 2_566
H61B C53 3.4907 no 2_566
H61B C68 3.2568 no 2_566
H61B H12A 3.3524 no 2_666
H61B H55A 3.2415 no 2_566
H61B H68 2.5806 no 2_566
H62A C12 3.2864 no 2_666
H62A C21 3.2128 no 2_666
H62A C22 3.5237 no 2_666
H62A C85 3.3827 no 1_454
H62A C87 3.4194 no 2_666
H62A H10B 3.3952 no 2_666
H62A H12A 2.3869 no 2_666
H62A H12C 3.5652 no 2_666
H62A H21 2.9892 no 2_666
H62A H22 3.5511 no 2_666
H62A H68 3.4780 no 2_566
H62A H85 2.9709 no 1_454
H62A H87 3.0218 no 2_666
H62B C21 3.2144 no 2_666
H62B C32 3.4733 no 2_666
H62B C33 3.0995 no 2_666
H62B C38 3.0901 no 2_666
H62B C39 3.4118 no 2_666
H62B C87 3.2255 no 2_666
H62B H21 2.5985 no 2_666
H62B H55A 3.3816 no 2_566
H62B H87 2.4987 no 2_666
H62C N3 3.0860 no 2_566
H62C C20 3.5265 no 2_666
H62C C21 3.3405 no 2_666
H62C C23 3.5044 no 2_666
H62C C55 2.9398 no 2_566
H62C C63 2.9343 no 2_566
H62C C68 3.0164 no 2_566
H62C H12A 3.5955 no 2_666
H62C H21 3.1275 no 2_666
H62C H55A 2.5913 no 2_566
H62C H55B 2.6991 no 2_566
H62C H68 3.0435 no 2_566
H64 C58 3.2707 no 2_456
H64 H58B 3.3937 no 2_456
H64 H58C 2.4177 no 2_456
H65 C19 3.5409 no 1_455
H65 H19 2.9959 no 1_455
H67 C10 3.2910 no 1_455
H67 C12 3.5398 no 1_455
H67 H10A 2.8199 no 1_455
H67 H10B 2.8650 no 1_455
H67 H12A 3.1521 no 1_455
H67 H12B 3.1585 no 1_455
H68 C61 3.3710 no 2_566
H68 C62 3.4690 no 2_566
H68 H12A 3.4490 no 1_455
H68 H51 3.0868 no 2_566
H68 H61B 2.5806 no 2_566
H68 H62A 3.4780 no 2_566
H68 H62C 3.0435 no 2_566
H74 C56 3.4553 no 1_655
H74 C58 3.5597 no 1_655
H74 H56A 2.8697 no 1_655
H74 H56B 3.1383 no 1_655
H74 H58A 3.2410 no 1_655
H74 H58B 3.0899 no 1_655
H75 H58A 3.4558 no 1_655
H75 H80 3.1965 no .
H77 O3 2.5598 no 2_566
H77 C53 3.2353 no 2_566
H77 H52 3.0649 no 2_566
H77 H55A 3.5297 no 2_566
H78 O3 2.5435 no 2_566
H78 C53 3.5929 no 2_566
H78 C78 3.2573 no 2_666
H78 H52 3.1155 no 2_566
H78 H78 2.8226 no 2_666
H78 H79 3.2716 no 2_666
H79 O3 2.6818 no 1_655
H79 C47 3.2107 no 1_655
H79 C53 3.1371 no 1_655
H79 H27 3.2495 no 2_656
H79 H35 3.3742 no 2_666
H79 H56B 3.3986 no 1_655
H79 H78 3.2716 no 2_666
H80 C58 3.4968 no 1_655
H80 C59 3.5643 no .
H80 C74 3.5224 no .
H80 C75 3.0515 no .
H80 C76 3.1817 no .
H80 H26 3.4610 no 2_656
H80 H56B 3.1154 no 1_655
H80 H58A 2.5551 no 1_655
H80 H59A 3.4794 no .
H80 H59B 3.0583 no .
H80 H75 3.1965 no .
H81 O2 3.1030 no 1_454
H81 C59 3.4777 no .
H81 H26 3.1556 no 2_656
H81 H59A 2.7639 no .
H81 H59B 3.4908 no .
H82 C1 3.4713 no 1_454
H82 C5 3.2574 no 1_454
H82 C6 3.1783 no 1_454
H82 H5 3.5486 no 1_454
H82 H6 3.4625 no 1_454
H83 C14 3.4953 no 1_554
H83 C42 3.3736 no 1_554
H83 C43 3.1461 no 1_554
H83 H13A 3.2252 no 1_554
H83 H14A 3.3989 no 1_554
H83 H14B 2.8969 no 1_554
H83 H35 3.5316 no 2_666
H83 H36 3.1589 no 2_666
H83 H42 3.3167 no 1_554
H83 H43 2.9425 no 1_554
H84 H13A 2.9904 no 1_554
H84 H27 3.4744 no 2_656
H84 H35 3.0057 no 2_666
H84 H43 2.9282 no 1_554
H85 C12 3.3362 no 2_767
H85 C60 3.3684 no 1_656
H85 H2 3.0272 no .
H85 H3 3.0258 no .
H85 H11B 3.1349 no 2_767
H85 H12A 3.1666 no 2_767
H85 H12C 2.8613 no 2_767
H85 H22 3.5936 no 2_767
H85 H42 3.5674 no .
H85 H60A 3.2316 no 1_656
H85 H60B 2.6410 no 1_656
H85 H62A 2.9709 no 1_656
H86 C11 3.4371 no 2_767
H86 C39 3.0393 no .
H86 C40 2.7861 no .
H86 C41 3.0214 no .
H86 C42 2.9521 no .
H86 H11A 3.5230 no 2_767
H86 H11B 2.7155 no 2_767
H86 H12C 3.4519 no 2_767
H86 H37 3.0482 no .
H86 H42 2.7225 no .
H87 C37 2.9911 no .
H87 C38 3.1680 no .
H87 C39 3.2166 no .
H87 C60 3.3490 no 2_666
H87 C62 3.1459 no 2_666
H87 H2 2.7004 no 2_767
H87 H21 3.1425 no .
H87 H37 2.8522 no .
H87 H60A 2.6495 no 2_666
H87 H60B 3.2786 no 2_666
H87 H62A 3.0218 no 2_666
H87 H62B 2.4987 no 2_666
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_3
_geom_torsion_site_symmetry_4
C7 N1 C9 C10 -135.5(6) no . . .
C9 N1 C7 O1 5.2(12) no . . .
C9 N1 C7 C1 -171.5(6) no . . .
C7 N1 C17 C18 -111.2(8) no . . .
C7 N1 C17 C22 69.8(10) no . . .
C17 N1 C7 O1 -172.8(7) no . . .
C17 N1 C7 C1 10.5(10) no . . .
C9 N1 C17 C18 70.8(9) no . . .
C9 N1 C17 C22 -108.2(8) no . . .
C17 N1 C9 C10 42.7(9) no . . .
C8 N2 C13 C14 -122.6(6) no . . .
C13 N2 C8 O2 3.1(9) no . . .
C13 N2 C8 C4 -174.6(5) no . . .
C8 N2 C44 C43 -121.9(6) no . . .
C8 N2 C44 C45 61.0(7) no . . .
C44 N2 C8 O2 -173.8(5) no . . .
C44 N2 C8 C4 8.4(8) no . . .
C13 N2 C44 C43 61.0(6) no . . .
C13 N2 C44 C45 -116.1(6) no . . .
C44 N2 C13 C14 54.6(7) no . . .
C53 N3 C55 C56 61.9(7) no . . .
C55 N3 C53 O3 6.6(8) no . . .
C55 N3 C53 C47 -166.6(4) no . . .
C53 N3 C63 C64 -139.2(6) no . . .
C53 N3 C63 C68 40.8(9) no . . .
C63 N3 C53 O3 -159.3(5) no . . .
C63 N3 C53 C47 27.5(8) no . . .
C55 N3 C63 C64 55.4(8) no . . .
C55 N3 C63 C68 -124.6(6) no . . .
C63 N3 C55 C56 -132.1(6) no . . .
C54 N4 C59 C60 68.0(7) no . . .
C59 N4 C54 O4 7.1(10) no . . .
C59 N4 C54 C50 -169.4(5) no . . .
C54 N4 C76 C75 46.5(10) no . . .
C54 N4 C76 C77 -136.3(7) no . . .
C76 N4 C54 O4 -162.8(6) no . . .
C76 N4 C54 C50 20.7(9) no . . .
C59 N4 C76 C75 -123.2(6) no . . .
C59 N4 C76 C77 54.0(9) no . . .
C76 N4 C59 C60 -121.8(6) no . . .
C2 C1 C6 C5 -0.3(9) no . . .
C6 C1 C2 C3 -2.3(9) no . . .
C2 C1 C7 O1 76.8(9) no . . .
C2 C1 C7 N1 -106.3(7) no . . .
C7 C1 C2 C3 179.8(5) no . . .
C6 C1 C7 O1 -101.1(8) no . . .
C6 C1 C7 N1 75.8(9) no . . .
C7 C1 C6 C5 177.6(5) no . . .
C1 C2 C3 C4 2.0(9) no . . .
C2 C3 C4 C5 0.8(8) no . . .
C2 C3 C4 C8 177.5(5) no . . .
C3 C4 C5 C6 -3.3(9) no . . .
C3 C4 C8 O2 -120.7(7) no . . .
C3 C4 C8 N2 57.1(7) no . . .
C5 C4 C8 O2 56.0(8) no . . .
C5 C4 C8 N2 -126.1(6) no . . .
C8 C4 C5 C6 -180.0(5) no . . .
C4 C5 C6 C1 3.1(10) no . . .
N1 C9 C10 C11 76.5(7) no . . .
C9 C10 C11 C12 179.0(6) no . . .
N2 C13 C14 C15 66.7(7) no . . .
C13 C14 C15 C16 -175.8(5) no . . .
N1 C17 C18 C19 -175.7(7) no . . .
N1 C17 C22 C21 175.7(6) no . . .
C18 C17 C22 C21 -3.3(12) no . . .
C22 C17 C18 C19 3.3(12) no . . .
C17 C18 C19 C20 -2.2(11) no . . .
C18 C19 C20 C21 1.0(11) no . . .
C18 C19 C20 C23 178.6(7) no . . .
C19 C20 C21 C22 -0.9(11) no . . .
C23 C20 C21 C22 -178.4(6) no . . .
C20 C21 C22 C17 2.0(11) no . . .
C24 C25 C26 C27 179.6(6) no . . .
C24 C25 C30 C29 -179.1(6) no . . .
C24 C25 C30 C31 2.3(10) no . . .
C26 C25 C30 C29 1.3(10) no . . .
C26 C25 C30 C31 -177.3(6) no . . .
C30 C25 C26 C27 -0.7(10) no . . .
C25 C26 C27 C28 -0.6(11) no . . .
C26 C27 C28 C29 1.3(11) no . . .
C27 C28 C29 C30 -0.7(11) no . . .
C27 C28 C29 C70 179.1(6) no . . .
C28 C29 C30 C25 -0.6(10) no . . .
C28 C29 C30 C31 178.0(6) no . . .
C70 C29 C30 C25 179.7(6) no . . .
C70 C29 C30 C31 -1.7(10) no . . .
C32 C33 C34 C35 178.0(5) no . . .
C32 C33 C34 C71 -0.2(9) no . . .
C32 C33 C38 C37 -176.3(5) no . . .
C32 C33 C38 C39 3.0(9) no . . .
C34 C33 C38 C37 2.2(9) no . . .
C34 C33 C38 C39 -178.5(5) no . . .
C38 C33 C34 C35 -0.5(9) no . . .
C38 C33 C34 C71 -178.7(5) no . . .
C33 C34 C35 C36 -1.5(9) no . . .
C71 C34 C35 C36 176.8(5) no . . .
C34 C35 C36 C37 1.6(9) no . . .
C35 C36 C37 C38 0.2(9) no . . .
C36 C37 C38 C33 -2.1(9) no . . .
C36 C37 C38 C39 178.6(5) no . . .
C40 C41 C42 C43 -174.7(5) no . . .
C40 C41 C46 C45 176.1(5) no . . .
C42 C41 C46 C45 0.3(8) no . . .
C46 C41 C42 C43 1.2(9) no . . .
C41 C42 C43 C44 -1.5(9) no . . .
C42 C43 C44 N2 -176.9(5) no . . .
C42 C43 C44 C45 0.3(9) no . . .
N2 C44 C45 C46 178.3(5) no . . .
C43 C44 C45 C46 1.2(8) no . . .
C44 C45 C46 C41 -1.5(8) no . . .
C48 C47 C52 C51 -2.4(9) no . . .
C52 C47 C48 C49 -1.8(9) no . . .
C48 C47 C53 O3 -127.9(7) no . . .
C48 C47 C53 N3 45.5(8) no . . .
C53 C47 C48 C49 173.1(5) no . . .
C52 C47 C53 O3 47.2(8) no . . .
C52 C47 C53 N3 -139.5(6) no . . .
C53 C47 C52 C51 -177.4(5) no . . .
C47 C48 C49 C50 5.2(9) no . . .
C48 C49 C50 C51 -4.5(9) no . . .
C48 C49 C50 C54 -176.8(5) no . . .
C49 C50 C51 C52 0.3(9) no . . .
C49 C50 C54 O4 65.5(9) no . . .
C49 C50 C54 N4 -117.8(6) no . . .
C51 C50 C54 O4 -106.8(7) no . . .
C51 C50 C54 N4 69.8(8) no . . .
C54 C50 C51 C52 172.5(5) no . . .
C50 C51 C52 C47 3.1(9) no . . .
N3 C55 C56 C57 62.7(9) no . . .
C55 C56 C57 C58 178.3(6) no . . .
N4 C59 C60 C61 63.4(6) no . . .
C59 C60 C61 C62 175.8(5) no . . .
N3 C63 C64 C65 176.0(6) no . . .
N3 C63 C68 C67 -176.7(5) no . . .
C64 C63 C68 C67 3.4(10) no . . .
C68 C63 C64 C65 -4.1(10) no . . .
C63 C64 C65 C66 1.4(11) no . . .
C64 C65 C66 C67 2.1(10) no . . .
C64 C65 C66 C69 -177.3(6) no . . .
C65 C66 C67 C68 -2.8(10) no . . .
C69 C66 C67 C68 176.6(6) no . . .
C66 C67 C68 C63 0.0(10) no . . .
C72 C73 C74 C75 175.8(6) no . . .
C72 C73 C78 C77 -175.0(6) no . . .
C74 C73 C78 C77 2.8(10) no . . .
C78 C73 C74 C75 -1.9(10) no . . .
C73 C74 C75 C76 -1.4(10) no . . .
C74 C75 C76 N4 -178.9(6) no . . .
C74 C75 C76 C77 3.9(10) no . . .
N4 C76 C77 C78 179.7(6) no . . .
C75 C76 C77 C78 -3.0(10) no . . .
C76 C77 C78 C73 -0.3(10) no . . .
C80 C79 C84 C83 2.9(18) no . . .
C84 C79 C80 C81 -1.6(18) no . . .
C79 C80 C81 C82 -1.1(16) no . . .
C80 C81 C82 C83 2.4(15) no . . .
C81 C82 C83 C84 -1.2(18) no . . .
C82 C83 C84 C79 -1.5(18) no . . .
C86 C85 C87 C86 -3.3(11) no . 2_767 2_767
C87 C85 C86 C87 3.4(11) no 2_767 . .
C85 C86 C87 C85 -3.3(11) no . . 2_767
