# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160112
_database_code_depnum_ccdc_archive 'CCDC 1539282'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H49 F6 K N3 O8 P'
_chemical_formula_moiety         'C31 H49 F6 K N3 O8 P'
_chemical_formula_weight         775.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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
#------------------------------------------------------------------------------
_cell_length_a                   29.848(2)
_cell_length_b                   8.1482(6)
_cell_length_c                   15.0184(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.207(3)
_cell_angle_gamma                90.0000
_cell_volume                     3646.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4612
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      67.57
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632.00
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.785

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39821
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_theta_max         68.140
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_full        68.140
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6630
_reflns_number_gt                2124
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2399
_refine_ls_R_factor_gt           0.1384
_refine_ls_wR_factor_ref         0.4666
_refine_ls_wR_factor_gt          0.3916
_refine_ls_number_restraints     80
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6630
_refine_ls_number_parameters     451
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.3868 1.0657
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
K1 K 0.86467(6) 0.9218(3) 0.23252(12) 0.1345(11) Uani 1 4 d . . .
P1 P 0.87438(10) 0.4374(4) 0.22663(16) 0.1235(11) Uani 1 4 d . . .
F1 F 0.8938(5) 0.5644(19) 0.2857(8) 0.353(9) Uani 1 4 d . . .
F2 F 0.8503(4) 0.3239(17) 0.1617(7) 0.324(8) Uani 1 4 d . . .
F3 F 0.8378(2) 0.4121(11) 0.2929(4) 0.201(3) Uani 1 4 d . . .
F4 F 0.9125(3) 0.4507(14) 0.1617(5) 0.247(5) Uani 1 4 d . . .
F5 F 0.9053(4) 0.3403(19) 0.2905(9) 0.353(9) Uani 1 4 d . . .
F6 F 0.8467(5) 0.5425(16) 0.1650(8) 0.303(6) Uani 1 4 d . . .
O1 O 0.5600(3) 0.7373(17) 0.3705(4) 0.247(6) Uani 1 4 d . . .
O2 O 0.6164(2) 0.7801(15) 0.6324(4) 0.216(4) Uani 1 4 d . . .
O3 O 0.80546(19) 0.9751(7) 0.3656(3) 0.1037(17) Uani 1 4 d . . .
O4 O 0.8974(2) 0.9587(8) 0.4053(4) 0.123(2) Uani 1 4 d . . .
O5 O 0.9558(3) 0.9277(10) 0.2687(6) 0.160(3) Uani 1 4 d . . .
O6 O 0.9206(3) 0.9496(11) 0.0965(6) 0.163(3) Uani 1 4 d . . .
O7 O 0.8278(2) 0.9032(7) 0.0640(3) 0.1175(19) Uani 1 4 d . . .
O8 O 0.77128(18) 0.9293(7) 0.2062(3) 0.1081(18) Uani 1 4 d . . .
N1 N 0.6644(3) 0.8314(12) 0.4882(4) 0.135(3) Uani 1 4 d . . .
N2 N 0.6284(3) 0.7876(13) 0.3172(4) 0.162(4) Uani 1 4 d . . .
N3 N 0.5515(3) 0.756(3) 0.5439(6) 0.309(9) Uani 1 4 d . . .
C1 C 0.6222(4) 0.8001(15) 0.4760(5) 0.142(4) Uani 1 4 d . . .
C2 C 0.6903(3) 0.8584(12) 0.4174(5) 0.111(3) Uani 1 4 d . . .
C3 C 0.7350(3) 0.8980(12) 0.4301(5) 0.127(3) Uani 1 4 d . . .
C4 C 0.7610(3) 0.9263(11) 0.3611(5) 0.107(3) Uani 1 4 d . . .
C5 C 0.7425(3) 0.9046(10) 0.2715(5) 0.091(2) Uani 1 4 d . . .
C6 C 0.7001(3) 0.8565(12) 0.2568(5) 0.118(3) Uani 1 4 d . . .
C7 C 0.6723(3) 0.8310(14) 0.3291(5) 0.127(3) Uani 1 4 d . . .
C8 C 0.5997(4) 0.7732(18) 0.3863(6) 0.165(5) Uani 1 4 d . . .
C9 C 0.5965(4) 0.7882(19) 0.5578(6) 0.178(5) Uani 1 4 d . . .
C10 C 0.8241(3) 1.0093(13) 0.4544(5) 0.122(3) Uani 1 4 d . . .
C11 C 0.8698(3) 1.0745(13) 0.4466(6) 0.119(3) Uani 1 4 d . . .
C12 C 0.9436(4) 1.0004(18) 0.4132(8) 0.166(4) Uani 1 4 d . . .
C13 C 0.9695(5) 0.911(2) 0.3565(11) 0.205(6) Uani 1 4 d . . .
C14 C 0.9817(6) 0.925(3) 0.2061(12) 0.262(8) Uani 1 4 d . . .
C15 C 0.9655(5) 0.920(2) 0.1199(10) 0.213(6) Uani 1 4 d . . .
C16 C 0.9029(5) 0.9042(18) 0.0207(9) 0.180(5) Uani 1 4 d . . .
C17 C 0.8570(4) 0.9560(15) -0.0026(6) 0.147(4) Uani 1 4 d . . .
C18 C 0.7859(4) 0.9865(17) 0.0538(6) 0.152(4) Uani 1 4 d . . .
C19 C 0.7529(4) 0.9054(15) 0.1152(5) 0.157(4) Uani 1 4 d . . .
C20 C 0.5273(5) 0.725(4) 0.6255(10) 0.353(10) Uani 1 4 d . . .
C21 C 0.4828(5) 0.763(4) 0.6131(14) 0.375(13) Uani 1 4 d . . .
C22 C 0.4621(7) 0.677(3) 0.7136(15) 0.289(9) Uani 1 4 d . . .
C23 C 0.4429(6) 0.800(3) 0.7673(11) 0.246(7) Uani 1 4 d . . .
C24 C 0.4122(5) 0.724(3) 0.8360(15) 0.281(9) Uani 1 4 d . . .
C25 C 0.3954(7) 0.827(3) 0.9001(11) 0.245(7) Uani 1 4 d . . .
C26 C 0.3660(4) 0.776(2) 0.9636(11) 0.207(6) Uani 1 4 d . . .
C27 C 0.3528(6) 0.836(3) 1.0356(11) 0.238(7) Uani 1 4 d . . .
C28 C 0.3208(5) 0.833(2) 1.0941(11) 0.202(6) Uani 1 4 d . . .
C29 C 0.3104(6) 0.874(3) 1.1716(10) 0.247(7) Uani 1 4 d . . .
C30 C 0.2754(5) 0.861(2) 1.2327(12) 0.195(5) Uani 1 4 d . . .
C31 C 0.2676(6) 0.913(3) 1.3124(12) 0.282(11) Uani 1 4 d . . .
H2 H 0.61778 0.7676 0.26316 0.1950 Uiso 1 4 calc R . .
H3 H 0.53816 0.75354 0.4909 0.3708 Uiso 1 4 calc R . .
H3A H 0.74782 0.90558 0.48858 0.1527 Uiso 1 4 calc R . .
H6 H 0.6885 0.83926 0.19803 0.1417 Uiso 1 4 calc R . .
H10A H 0.82506 0.90879 0.49023 0.1466 Uiso 1 4 calc R . .
H10B H 0.80544 1.09009 0.48352 0.1466 Uiso 1 4 calc R . .
H11A H 0.86839 1.17571 0.41125 0.1431 Uiso 1 4 calc R . .
H11B H 0.883 1.1012 0.50603 0.1431 Uiso 1 4 calc R . .
H12A H 0.94686 1.11751 0.40018 0.1993 Uiso 1 4 calc R . .
H12B H 0.95491 0.98191 0.47484 0.1993 Uiso 1 4 calc R . .
H13A H 1.00079 0.94698 0.3649 0.2462 Uiso 1 4 calc R . .
H13B H 0.9683 0.79473 0.37287 0.2462 Uiso 1 4 calc R . .
H14A H 1.00126 0.82924 0.21572 0.3139 Uiso 1 4 calc R . .
H14B H 1.00083 1.02221 0.21246 0.3139 Uiso 1 4 calc R . .
H15A H 0.97239 0.81031 0.09714 0.2552 Uiso 1 4 calc R . .
H15B H 0.983 0.99819 0.08685 0.2552 Uiso 1 4 calc R . .
H16A H 0.9038 0.78408 0.01855 0.2160 Uiso 1 4 calc R . .
H16B H 0.92199 0.94472 -0.02562 0.2160 Uiso 1 4 calc R . .
H17A H 0.85592 1.07583 -0.00769 0.1759 Uiso 1 4 calc R . .
H17B H 0.84707 0.90913 -0.06041 0.1759 Uiso 1 4 calc R . .
H18A H 0.77422 0.98001 -0.00836 0.1826 Uiso 1 4 calc R . .
H18B H 0.78988 1.10247 0.06964 0.1826 Uiso 1 4 calc R . .
H19A H 0.72321 0.95665 0.10718 0.1890 Uiso 1 4 calc R . .
H19B H 0.74989 0.78809 0.10173 0.1890 Uiso 1 4 calc R . .
H20A H 0.53047 0.60945 0.64235 0.4241 Uiso 1 4 calc R . .
H20B H 0.54067 0.79168 0.67447 0.4241 Uiso 1 4 calc R . .
H21A H 0.46909 0.71025 0.55953 0.4501 Uiso 1 4 calc R . .
H21B H 0.47783 0.88169 0.60957 0.4501 Uiso 1 4 calc R . .
H22A H 0.43938 0.59356 0.69783 0.3464 Uiso 1 4 calc R . .
H22B H 0.48685 0.62329 0.74795 0.3464 Uiso 1 4 calc R . .
H23A H 0.42545 0.87679 0.72877 0.2950 Uiso 1 4 calc R . .
H23B H 0.46702 0.86266 0.79882 0.2950 Uiso 1 4 calc R . .
H24A H 0.38655 0.67361 0.80286 0.3375 Uiso 1 4 calc R . .
H24B H 0.42892 0.63596 0.86705 0.3375 Uiso 1 4 calc R . .
H25A H 0.38068 0.91791 0.8677 0.2945 Uiso 1 4 calc R . .
H25B H 0.42158 0.87322 0.93346 0.2945 Uiso 1 4 calc R . .
H26A H 0.33792 0.75564 0.92823 0.2489 Uiso 1 4 calc R . .
H26B H 0.37723 0.66743 0.98139 0.2489 Uiso 1 4 calc R . .
H27A H 0.35362 0.95349 1.02186 0.2857 Uiso 1 4 calc R . .
H27B H 0.3795 0.81783 1.07543 0.2857 Uiso 1 4 calc R . .
H28A H 0.29567 0.88094 1.05812 0.2428 Uiso 1 4 calc R . .
H28B H 0.31403 0.71532 1.09513 0.2428 Uiso 1 4 calc R . .
H29A H 0.31476 0.99307 1.16983 0.2961 Uiso 1 4 calc R . .
H29B H 0.33621 0.83277 1.20798 0.2961 Uiso 1 4 calc R . .
H30A H 0.24893 0.89846 1.19693 0.2336 Uiso 1 4 calc R . .
H30B H 0.27153 0.74171 1.23786 0.2336 Uiso 1 4 calc R . .
H31A H 0.23804 0.87667 1.32781 0.3387 Uiso 1 4 calc R . .
H31B H 0.26889 1.03161 1.3136 0.3387 Uiso 1 4 calc R . .
H31C H 0.29004 0.86845 1.35503 0.3387 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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
K1 F1 3.130(16) yes . .
K1 O3 2.776(6) yes . .
K1 O4 2.738(6) yes . .
K1 O5 2.745(8) yes . .
K1 O6 2.719(9) yes . .
K1 O7 2.707(5) yes . .
K1 O8 2.794(6) yes . .
P1 F1 1.462(15) yes . .
P1 F2 1.498(13) yes . .
P1 F3 1.532(7) yes . .
P1 F4 1.543(8) yes . .
P1 F5 1.515(13) yes . .
P1 F6 1.480(13) yes . .
O1 C8 1.230(13) yes . .
O2 C9 1.239(11) yes . .
O3 C4 1.382(11) yes . .
O3 C10 1.442(10) yes . .
O4 C11 1.418(12) yes . .
O4 C12 1.417(14) yes . .
O5 C13 1.366(18) yes . .
O5 C14 1.25(2) yes . .
O6 C15 1.386(16) yes . .
O6 C16 1.282(16) yes . .
O7 C17 1.429(12) yes . .
O7 C18 1.423(14) yes . .
O8 C5 1.356(10) yes . .
O8 C19 1.457(9) yes . .
N1 C1 1.286(13) yes . .
N1 C2 1.368(11) yes . .
N2 C7 1.359(12) yes . .
N2 C8 1.389(12) yes . .
N3 C9 1.375(15) yes . .
N3 C20 1.478(18) yes . .
C1 C8 1.489(12) yes . .
C1 C9 1.489(14) yes . .
C2 C3 1.375(13) yes . .
C2 C7 1.420(11) yes . .
C3 C4 1.349(12) yes . .
C4 C5 1.437(10) yes . .
C5 C6 1.330(13) yes . .
C6 C7 1.418(12) yes . .
C10 C11 1.476(14) yes . .
C12 C13 1.39(2) yes . .
C14 C15 1.36(2) yes . .
C16 C17 1.457(18) yes . .
C18 C19 1.537(15) yes . .
C20 C21 1.37(2) yes . .
C21 C22 1.80(3) yes . .
C22 C23 1.43(3) yes . .
C23 C24 1.55(3) yes . .
C24 C25 1.39(3) yes . .
C25 C26 1.39(2) yes . .
C26 C27 1.27(2) yes . .
C27 C28 1.34(2) yes . .
C28 C29 1.27(2) yes . .
C29 C30 1.43(2) yes . .
C30 C31 1.30(3) yes . .
N2 H2 0.870 no . .
N3 H3 0.870 no . .
C3 H3A 0.940 no . .
C6 H6 0.940 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C31 H31C 0.970 no . .

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
F1 K1 O3 98.1(3) yes . . .
F1 K1 O4 77.4(3) yes . . .
F1 K1 O5 73.0(3) yes . . .
F1 K1 O6 95.5(3) yes . . .
F1 K1 O7 106.2(3) yes . . .
F1 K1 O8 108.5(3) yes . . .
O3 K1 O4 60.54(18) yes . . .
O3 K1 O5 121.2(2) yes . . .
O3 K1 O6 166.1(2) yes . . .
O3 K1 O7 116.13(18) yes . . .
O3 K1 O8 55.13(15) yes . . .
O4 K1 O5 60.8(2) yes . . .
O4 K1 O6 120.1(2) yes . . .
O4 K1 O7 175.7(2) yes . . .
O4 K1 O8 115.63(18) yes . . .
O5 K1 O6 60.2(3) yes . . .
O5 K1 O7 122.2(2) yes . . .
O5 K1 O8 176.0(2) yes . . .
O6 K1 O7 62.4(2) yes . . .
O6 K1 O8 122.8(2) yes . . .
O7 K1 O8 61.23(17) yes . . .
F1 P1 F2 172.6(8) yes . . .
F1 P1 F3 88.5(7) yes . . .
F1 P1 F4 93.0(7) yes . . .
F1 P1 F5 77.2(8) yes . . .
F1 P1 F6 99.1(8) yes . . .
F2 P1 F3 90.3(6) yes . . .
F2 P1 F4 88.6(6) yes . . .
F2 P1 F5 110.0(8) yes . . .
F2 P1 F6 73.7(7) yes . . .
F3 P1 F4 176.0(6) yes . . .
F3 P1 F5 87.1(6) yes . . .
F3 P1 F6 95.2(6) yes . . .
F4 P1 F5 89.6(6) yes . . .
F4 P1 F6 88.3(6) yes . . .
F5 P1 F6 175.7(8) yes . . .
K1 F1 P1 114.1(7) yes . . .
K1 O3 C4 124.5(4) yes . . .
K1 O3 C10 117.9(5) yes . . .
C4 O3 C10 114.9(6) yes . . .
K1 O4 C11 107.6(5) yes . . .
K1 O4 C12 113.5(6) yes . . .
C11 O4 C12 113.0(8) yes . . .
K1 O5 C13 115.4(8) yes . . .
K1 O5 C14 119.8(10) yes . . .
C13 O5 C14 124.2(12) yes . . .
K1 O6 C15 114.8(8) yes . . .
K1 O6 C16 113.8(8) yes . . .
C15 O6 C16 121.2(11) yes . . .
K1 O7 C17 113.9(5) yes . . .
K1 O7 C18 112.5(5) yes . . .
C17 O7 C18 110.4(7) yes . . .
K1 O8 C5 124.2(4) yes . . .
K1 O8 C19 116.8(5) yes . . .
C5 O8 C19 115.9(6) yes . . .
C1 N1 C2 120.9(7) yes . . .
C7 N2 C8 123.7(7) yes . . .
C9 N3 C20 115.2(9) yes . . .
N1 C1 C8 123.2(8) yes . . .
N1 C1 C9 116.1(8) yes . . .
C8 C1 C9 120.6(9) yes . . .
N1 C2 C3 121.2(7) yes . . .
N1 C2 C7 119.9(8) yes . . .
C3 C2 C7 118.7(7) yes . . .
C2 C3 C4 121.9(7) yes . . .
O3 C4 C3 127.0(7) yes . . .
O3 C4 C5 113.7(7) yes . . .
C3 C4 C5 119.3(8) yes . . .
O8 C5 C4 115.6(7) yes . . .
O8 C5 C6 124.0(7) yes . . .
C4 C5 C6 120.4(7) yes . . .
C5 C6 C7 120.4(7) yes . . .
N2 C7 C2 118.4(8) yes . . .
N2 C7 C6 122.5(7) yes . . .
C2 C7 C6 119.0(8) yes . . .
O1 C8 N2 120.4(8) yes . . .
O1 C8 C1 126.3(9) yes . . .
N2 C8 C1 113.3(9) yes . . .
O2 C9 N3 122.8(10) yes . . .
O2 C9 C1 120.5(9) yes . . .
N3 C9 C1 115.6(8) yes . . .
O3 C10 C11 107.8(7) yes . . .
O4 C11 C10 111.0(8) yes . . .
O4 C12 C13 113.3(11) yes . . .
O5 C13 C12 113.1(12) yes . . .
O5 C14 C15 121.1(16) yes . . .
O6 C15 C14 121.6(14) yes . . .
O6 C16 C17 117.7(12) yes . . .
O7 C17 C16 110.3(9) yes . . .
O7 C18 C19 108.7(9) yes . . .
O8 C19 C18 106.5(8) yes . . .
N3 C20 C21 111.4(15) yes . . .
C20 C21 C22 100.0(17) yes . . .
C21 C22 C23 111.4(18) yes . . .
C22 C23 C24 111.4(18) yes . . .
C23 C24 C25 118(2) yes . . .
C24 C25 C26 124(2) yes . . .
C25 C26 C27 135.0(18) yes . . .
C26 C27 C28 145.2(19) yes . . .
C27 C28 C29 145.3(17) yes . . .
C28 C29 C30 142.6(18) yes . . .
C29 C30 C31 137.6(16) yes . . .
C7 N2 H2 118.132 no . . .
C8 N2 H2 118.120 no . . .
C9 N3 H3 122.415 no . . .
C20 N3 H3 122.418 no . . .
C2 C3 H3A 119.021 no . . .
C4 C3 H3A 119.058 no . . .
C5 C6 H6 119.782 no . . .
C7 C6 H6 119.779 no . . .
O3 C10 H10A 110.140 no . . .
O3 C10 H10B 110.127 no . . .
C11 C10 H10A 110.149 no . . .
C11 C10 H10B 110.147 no . . .
H10A C10 H10B 108.443 no . . .
O4 C11 H11A 109.428 no . . .
O4 C11 H11B 109.421 no . . .
C10 C11 H11A 109.441 no . . .
C10 C11 H11B 109.454 no . . .
H11A C11 H11B 108.028 no . . .
O4 C12 H12A 108.917 no . . .
O4 C12 H12B 108.910 no . . .
C13 C12 H12A 108.899 no . . .
C13 C12 H12B 108.896 no . . .
H12A C12 H12B 107.729 no . . .
O5 C13 H13A 108.959 no . . .
O5 C13 H13B 108.954 no . . .
C12 C13 H13A 108.957 no . . .
C12 C13 H13B 108.953 no . . .
H13A C13 H13B 107.747 no . . .
O5 C14 H14A 107.050 no . . .
O5 C14 H14B 107.057 no . . .
C15 C14 H14A 107.043 no . . .
C15 C14 H14B 107.046 no . . .
H14A C14 H14B 106.788 no . . .
O6 C15 H15A 106.942 no . . .
O6 C15 H15B 106.939 no . . .
C14 C15 H15A 106.923 no . . .
C14 C15 H15B 106.923 no . . .
H15A C15 H15B 106.705 no . . .
O6 C16 H16A 107.890 no . . .
O6 C16 H16B 107.882 no . . .
C17 C16 H16A 107.889 no . . .
C17 C16 H16B 107.899 no . . .
H16A C16 H16B 107.183 no . . .
O7 C17 H17A 109.594 no . . .
O7 C17 H17B 109.602 no . . .
C16 C17 H17A 109.571 no . . .
C16 C17 H17B 109.575 no . . .
H17A C17 H17B 108.123 no . . .
O7 C18 H18A 109.954 no . . .
O7 C18 H18B 109.951 no . . .
C19 C18 H18A 109.954 no . . .
C19 C18 H18B 109.958 no . . .
H18A C18 H18B 108.337 no . . .
O8 C19 H19A 110.437 no . . .
O8 C19 H19B 110.429 no . . .
C18 C19 H19A 110.433 no . . .
C18 C19 H19B 110.431 no . . .
H19A C19 H19B 108.641 no . . .
N3 C20 H20A 109.345 no . . .
N3 C20 H20B 109.344 no . . .
C21 C20 H20A 109.339 no . . .
C21 C20 H20B 109.347 no . . .
H20A C20 H20B 107.980 no . . .
C20 C21 H21A 111.765 no . . .
C20 C21 H21B 111.763 no . . .
C22 C21 H21A 111.775 no . . .
C22 C21 H21B 111.778 no . . .
H21A C21 H21B 109.523 no . . .
C21 C22 H22A 109.342 no . . .
C21 C22 H22B 109.331 no . . .
C23 C22 H22A 109.341 no . . .
C23 C22 H22B 109.344 no . . .
H22A C22 H22B 107.973 no . . .
C22 C23 H23A 109.335 no . . .
C22 C23 H23B 109.327 no . . .
C24 C23 H23A 109.350 no . . .
C24 C23 H23B 109.341 no . . .
H23A C23 H23B 107.974 no . . .
C23 C24 H24A 107.764 no . . .
C23 C24 H24B 107.772 no . . .
C25 C24 H24A 107.765 no . . .
C25 C24 H24B 107.757 no . . .
H24A C24 H24B 107.122 no . . .
C24 C25 H25A 106.258 no . . .
C24 C25 H25B 106.262 no . . .
C26 C25 H25A 106.260 no . . .
C26 C25 H25B 106.265 no . . .
H25A C25 H25B 106.402 no . . .
C25 C26 H26A 103.438 no . . .
C25 C26 H26B 103.445 no . . .
C27 C26 H26A 103.448 no . . .
C27 C26 H26B 103.441 no . . .
H26A C26 H26B 105.251 no . . .
C26 C27 H27A 100.564 no . . .
C26 C27 H27B 100.559 no . . .
C28 C27 H27A 100.555 no . . .
C28 C27 H27B 100.557 no . . .
H27A C27 H27B 104.328 no . . .
C27 C28 H28A 100.551 no . . .
C27 C28 H28B 100.540 no . . .
C29 C28 H28A 100.534 no . . .
C29 C28 H28B 100.535 no . . .
H28A C28 H28B 104.325 no . . .
C28 C29 H29A 101.317 no . . .
C28 C29 H29B 101.317 no . . .
C30 C29 H29A 101.297 no . . .
C30 C29 H29B 101.304 no . . .
H29A C29 H29B 104.560 no . . .
C29 C30 H30A 102.704 no . . .
C29 C30 H30B 102.700 no . . .
C31 C30 H30A 102.726 no . . .
C31 C30 H30B 102.717 no . . .
H30A C30 H30B 105.004 no . . .
C30 C31 H31A 109.465 no . . .
C30 C31 H31B 109.471 no . . .
C30 C31 H31C 109.476 no . . .
H31A C31 H31B 109.467 no . . .
H31A C31 H31C 109.473 no . . .
H31B C31 H31C 109.475 no . . .

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
F1 K1 O3 C4 -84.2(4) no . . . .
F1 K1 O3 C10 76.2(4) no . . . .
O3 K1 F1 P1 105.6(8) no . . . .
F1 K1 O4 C11 -142.1(5) no . . . .
F1 K1 O4 C12 92.2(5) no . . . .
O4 K1 F1 P1 162.8(9) no . . . .
F1 K1 O5 C13 -71.3(5) no . . . .
F1 K1 O5 C14 100.1(6) no . . . .
O5 K1 F1 P1 -134.1(9) no . . . .
F1 K1 O6 C15 -54.9(6) no . . . .
F1 K1 O6 C16 90.9(6) no . . . .
O6 K1 F1 P1 -77.5(8) no . . . .
F1 K1 O7 C17 -101.4(4) no . . . .
F1 K1 O7 C18 132.1(4) no . . . .
O7 K1 F1 P1 -14.7(9) no . . . .
F1 K1 O8 C5 65.7(5) no . . . .
F1 K1 O8 C19 -93.8(4) no . . . .
O8 K1 F1 P1 49.7(8) no . . . .
O3 K1 O4 C11 -35.1(3) no . . . .
O3 K1 O4 C12 -160.8(5) no . . . .
O4 K1 O3 C4 -154.7(4) no . . . .
O4 K1 O3 C10 5.7(3) no . . . .
O3 K1 O5 C13 18.0(6) no . . . .
O3 K1 O5 C14 -170.7(5) no . . . .
O5 K1 O3 C4 -159.2(4) no . . . .
O5 K1 O3 C10 1.2(4) no . . . .
O3 K1 O7 C17 150.8(3) no . . . .
O3 K1 O7 C18 24.2(4) no . . . .
O7 K1 O3 C4 28.4(4) no . . . .
O7 K1 O3 C10 -171.2(3) no . . . .
O3 K1 O8 C5 -21.3(3) no . . . .
O3 K1 O8 C19 179.2(4) no . . . .
O8 K1 O3 C4 22.8(3) no . . . .
O8 K1 O3 C10 -176.8(4) no . . . .
O4 K1 O5 C13 13.5(4) no . . . .
O4 K1 O5 C14 -175.2(7) no . . . .
O5 K1 O4 C11 140.5(4) no . . . .
O5 K1 O4 C12 14.8(4) no . . . .
O4 K1 O6 C15 23.7(6) no . . . .
O4 K1 O6 C16 169.5(4) no . . . .
O6 K1 O4 C11 128.9(4) no . . . .
O6 K1 O4 C12 3.1(5) no . . . .
O4 K1 O8 C5 -18.9(5) no . . . .
O4 K1 O8 C19 -178.4(3) no . . . .
O8 K1 O4 C11 -37.4(4) no . . . .
O8 K1 O4 C12 -163.2(3) no . . . .
O5 K1 O6 C15 12.0(4) no . . . .
O5 K1 O6 C16 157.8(6) no . . . .
O6 K1 O5 C13 -178.1(6) no . . . .
O6 K1 O5 C14 -6.8(5) no . . . .
O5 K1 O7 C17 -21.6(5) no . . . .
O5 K1 O7 C18 -148.1(3) no . . . .
O7 K1 O5 C13 -170.0(4) no . . . .
O7 K1 O5 C14 1.3(7) no . . . .
O6 K1 O7 C17 -13.7(3) no . . . .
O6 K1 O7 C18 -140.2(4) no . . . .
O7 K1 O6 C15 -160.3(6) no . . . .
O7 K1 O6 C16 -14.5(4) no . . . .
O6 K1 O8 C5 175.3(4) no . . . .
O6 K1 O8 C19 15.8(4) no . . . .
O8 K1 O6 C15 -171.1(4) no . . . .
O8 K1 O6 C16 -25.3(6) no . . . .
O7 K1 O8 C5 164.4(4) no . . . .
O7 K1 O8 C19 4.9(3) no . . . .
O8 K1 O7 C17 156.0(4) no . . . .
O8 K1 O7 C18 29.5(3) no . . . .
F3 P1 F1 K1 -96.5(7) no . . . .
F4 P1 F1 K1 87.3(7) no . . . .
F5 P1 F1 K1 176.2(9) no . . . .
F6 P1 F1 K1 -1.5(9) no . . . .
K1 O3 C4 C3 156.3(5) no . . . .
K1 O3 C4 C5 -23.4(9) no . . . .
K1 O3 C10 C11 23.1(8) no . . . .
C4 O3 C10 C11 -174.6(6) no . . . .
C10 O3 C4 C3 -4.6(11) no . . . .
C10 O3 C4 C5 175.7(6) no . . . .
K1 O4 C11 C10 66.5(6) no . . . .
K1 O4 C12 C13 -43.1(11) no . . . .
C11 O4 C12 C13 -165.9(8) no . . . .
C12 O4 C11 C10 -167.5(7) no . . . .
K1 O5 C13 C12 -41.9(14) no . . . .
K1 O5 C14 C15 0(2) no . . . .
C13 O5 C14 C15 170.9(14) no . . . .
C14 O5 C13 C12 147.2(15) no . . . .
K1 O6 C15 C14 -18.7(17) no . . . .
K1 O6 C16 C17 43.1(13) no . . . .
C15 O6 C16 C17 -173.5(11) no . . . .
C16 O6 C15 C14 -161.7(13) no . . . .
K1 O7 C17 C16 37.9(9) no . . . .
K1 O7 C18 C19 -61.5(8) no . . . .
C17 O7 C18 C19 170.1(7) no . . . .
C18 O7 C17 C16 165.5(7) no . . . .
K1 O8 C5 C4 19.5(8) no . . . .
K1 O8 C5 C6 -157.6(5) no . . . .
K1 O8 C19 C18 -34.8(9) no . . . .
C5 O8 C19 C18 164.0(6) no . . . .
C19 O8 C5 C4 179.2(7) no . . . .
C19 O8 C5 C6 2.1(11) no . . . .
C1 N1 C2 C3 177.5(9) no . . . .
C1 N1 C2 C7 -8.3(14) no . . . .
C2 N1 C1 C8 6.7(16) no . . . .
C2 N1 C1 C9 -174.5(8) no . . . .
C7 N2 C8 O1 178.2(11) no . . . .
C7 N2 C8 C1 -3.6(17) no . . . .
C8 N2 C7 C2 2.1(16) no . . . .
C8 N2 C7 C6 -175.2(10) no . . . .
C9 N3 C20 C21 154.1(17) no . . . .
C20 N3 C9 O2 5(3) no . . . .
C20 N3 C9 C1 173.2(17) no . . . .
N1 C1 C8 O1 177.3(12) no . . . .
N1 C1 C8 N2 -0.8(18) no . . . .
N1 C1 C9 O2 -12.2(19) no . . . .
N1 C1 C9 N3 179.6(10) no . . . .
C8 C1 C9 O2 166.5(12) no . . . .
C8 C1 C9 N3 -1.7(18) no . . . .
C9 C1 C8 O1 -1(2) no . . . .
C9 C1 C8 N2 -179.5(11) no . . . .
N1 C2 C3 C4 -179.5(8) no . . . .
N1 C2 C7 N2 3.9(14) no . . . .
N1 C2 C7 C6 -178.7(8) no . . . .
C3 C2 C7 N2 178.2(8) no . . . .
C3 C2 C7 C6 -4.4(14) no . . . .
C7 C2 C3 C4 6.3(14) no . . . .
C2 C3 C4 O3 176.3(8) no . . . .
C2 C3 C4 C5 -4.0(14) no . . . .
O3 C4 C5 O8 2.2(10) no . . . .
O3 C4 C5 C6 179.4(6) no . . . .
C3 C4 C5 O8 -177.5(7) no . . . .
C3 C4 C5 C6 -0.3(12) no . . . .
O8 C5 C6 C7 179.0(7) no . . . .
C4 C5 C6 C7 2.0(13) no . . . .
C5 C6 C7 N2 177.6(8) no . . . .
C5 C6 C7 C2 0.3(14) no . . . .
O3 C10 C11 O4 -60.4(9) no . . . .
O4 C12 C13 O5 57.9(16) no . . . .
O5 C14 C15 O6 13(3) no . . . .
O6 C16 C17 O7 -56.5(15) no . . . .
O7 C18 C19 O8 63.1(10) no . . . .
N3 C20 C21 C22 169.6(18) no . . . .
C20 C21 C22 C23 118(2) no . . . .
C21 C22 C23 C24 161.7(11) no . . . .
C22 C23 C24 C25 172.3(14) no . . . .
C23 C24 C25 C26 177.2(14) no . . . .
C24 C25 C26 C27 165.2(16) no . . . .
C25 C26 C27 C28 159(2) no . . . .
C26 C27 C28 C29 165(2) no . . . .
C27 C28 C29 C30 -176(2) no . . . .
C28 C29 C30 C31 -178(2) 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
K1 F6 3.287(14) no . .
F6 O7 3.340(14) no . .
O1 N1 3.578(11) no . .
O1 N3 2.635(11) no . .
O1 C7 3.528(12) no . .
O1 C9 2.989(11) no . .
O2 N1 2.695(10) no . .
O2 C20 2.694(16) no . .
O3 C6 3.595(11) no . .
O8 C3 3.599(9) no . .
N1 N2 2.750(9) no . .
N1 N3 3.571(12) no . .
N3 C8 2.842(13) no . .
C1 C3 3.564(15) no . .
C1 C7 2.745(12) no . .
C2 C5 2.783(11) no . .
C2 C8 2.808(14) no . .
C3 C6 2.770(11) no . .
C3 C10 2.812(14) no . .
C4 C7 2.775(13) no . .
C6 C19 2.745(13) no . .
C9 C21 3.55(2) no . .
C11 C13 3.592(19) no . .
C12 C14 3.43(2) no . .
C13 C15 3.55(2) no . .
C14 C16 3.55(2) no . .
C20 C23 3.44(2) no . .
K1 F2 3.464(14) no . 1_565
F1 C16 3.535(18) no . 4_565
F1 C17 3.426(17) no . 4_565
F2 K1 3.464(14) no . 1_545
F2 C10 3.447(14) no . 4_564
F2 C11 3.418(14) no . 4_564
F3 C17 3.275(11) no . 4_565
F3 C30 3.405(16) no . 2_646
F3 C31 3.440(18) no . 2_646
F4 C11 3.412(11) no . 4_564
F4 C13 3.563(17) no . 2_745
F5 O4 3.570(17) no . 1_545
F5 C11 3.403(17) no . 1_545
F5 C12 3.48(2) no . 1_545
F5 C14 3.44(2) no . 2_745
F6 C10 3.225(15) no . 4_564
F6 C11 3.521(16) no . 4_564
O2 N2 2.832(9) no . 4_565
O2 C6 3.232(12) no . 4_565
O2 C7 3.432(11) no . 4_565
O4 F5 3.570(17) no . 1_565
O4 C16 3.427(16) no . 4_565
N2 O2 2.832(9) no . 4_564
C6 O2 3.232(12) no . 4_564
C7 O2 3.432(11) no . 4_564
C10 F2 3.447(14) no . 4_565
C10 F6 3.225(15) no . 4_565
C11 F2 3.418(14) no . 4_565
C11 F4 3.412(11) no . 4_565
C11 F5 3.403(17) no . 1_565
C11 F6 3.521(16) no . 4_565
C12 F5 3.48(2) no . 1_565
C13 F4 3.563(17) no . 2_755
C14 F5 3.44(2) no . 2_755
C16 F1 3.535(18) no . 4_564
C16 O4 3.427(16) no . 4_564
C17 F1 3.426(17) no . 4_564
C17 F3 3.275(11) no . 4_564
C30 F3 3.405(16) no . 2_656
C31 F3 3.440(18) no . 2_656
K1 H11A 3.3861 no . .
K1 H18B 3.5390 no . .
F1 H13B 3.1391 no . .
F4 H15A 3.5939 no . .
F4 H16A 3.4650 no . .
F6 H16A 3.4692 no . .
F6 H19B 3.5976 no . .
O1 H2 2.4389 no . .
O1 H3 1.9601 no . .
O2 H3 3.0763 no . .
O2 H20A 2.9285 no . .
O2 H20B 2.3825 no . .
O3 H3A 2.6542 no . .
O3 H11A 2.5546 no . .
O3 H11B 3.2112 no . .
O4 H10A 2.6014 no . .
O4 H10B 3.2290 no . .
O4 H13A 3.1786 no . .
O4 H13B 2.5714 no . .
O5 H12A 2.5338 no . .
O5 H12B 3.1287 no . .
O5 H15A 2.8181 no . .
O5 H15B 2.9487 no . .
O6 H14A 3.0787 no . .
O6 H14B 2.9406 no . .
O6 H17A 2.6265 no . .
O6 H17B 3.1471 no . .
O7 H16A 2.5930 no . .
O7 H16B 3.2015 no . .
O7 H19A 3.2538 no . .
O7 H19B 2.5997 no . .
O8 H6 2.5738 no . .
O8 H18A 3.2540 no . .
O8 H18B 2.5748 no . .
N1 H3A 2.5632 no . .
N2 H6 2.6364 no . .
N3 H21A 2.5107 no . .
N3 H21B 2.6642 no . .
C1 H2 3.2025 no . .
C1 H3 2.5606 no . .
C2 H2 3.1690 no . .
C2 H6 3.2957 no . .
C3 H10A 2.7880 no . .
C3 H10B 2.7059 no . .
C4 H6 3.2547 no . .
C4 H10A 2.6496 no . .
C4 H10B 2.5783 no . .
C5 H3A 3.2553 no . .
C5 H19A 2.5378 no . .
C5 H19B 2.7411 no . .
C6 H2 2.5686 no . .
C6 H19A 2.5224 no . .
C6 H19B 2.8858 no . .
C7 H3A 3.2526 no . .
C8 H3 2.4871 no . .
C9 H20A 2.8107 no . .
C9 H20B 2.4852 no . .
C10 H3A 2.5076 no . .
C11 H12A 2.4644 no . .
C11 H12B 2.6605 no . .
C12 H11A 2.6592 no . .
C12 H11B 2.4844 no . .
C12 H14B 3.5514 no . .
C13 H14A 2.4578 no . .
C13 H14B 2.5699 no . .
C14 H12A 3.5180 no . .
C14 H13A 2.4274 no . .
C14 H13B 2.7686 no . .
C15 H16A 2.5712 no . .
C15 H16B 2.4874 no . .
C16 H15A 2.4361 no . .
C16 H15B 2.6491 no . .
C17 H18A 2.4768 no . .
C17 H18B 2.6198 no . .
C18 H17A 2.4417 no . .
C18 H17B 2.6494 no . .
C19 H6 2.4074 no . .
C20 H22A 3.0876 no . .
C20 H22B 2.4032 no . .
C20 H23B 3.4332 no . .
C21 H3 2.5391 no . .
C21 H23A 2.6717 no . .
C21 H23B 2.9682 no . .
C22 H20A 2.4201 no . .
C22 H20B 2.6216 no . .
C22 H24A 2.6872 no . .
C22 H24B 2.5805 no . .
C23 H20B 3.3036 no . .
C23 H21A 3.3400 no . .
C23 H21B 2.7220 no . .
C23 H25A 2.6377 no . .
C23 H25B 2.6769 no . .
C24 H22A 2.5081 no . .
C24 H22B 2.7797 no . .
C24 H26A 2.6902 no . .
C24 H26B 2.5149 no . .
C25 H23A 2.8020 no . .
C25 H23B 2.7076 no . .
C25 H27A 2.4948 no . .
C25 H27B 2.7023 no . .
C26 H24A 2.6588 no . .
C26 H24B 2.6917 no . .
C26 H28A 2.7346 no . .
C26 H28B 2.6256 no . .
C27 H25A 2.7803 no . .
C27 H25B 2.6476 no . .
C27 H29A 2.6924 no . .
C27 H29B 2.6631 no . .
C28 H26A 2.6477 no . .
C28 H26B 2.8013 no . .
C28 H30A 2.7632 no . .
C28 H30B 2.7798 no . .
C29 H27A 2.7329 no . .
C29 H27B 2.6245 no . .
C29 H31A 3.2758 no . .
C29 H31B 2.8330 no . .
C29 H31C 2.8543 no . .
C30 H28A 2.7277 no . .
C30 H28B 2.6950 no . .
C31 H29A 2.7075 no . .
C31 H29B 2.7267 no . .
H2 H6 2.4463 no . .
H3 H20A 2.5813 no . .
H3 H20B 2.7712 no . .
H3 H21A 2.3822 no . .
H3 H21B 2.8051 no . .
H3A H10A 2.3044 no . .
H3A H10B 2.2888 no . .
H6 H19A 2.0020 no . .
H6 H19B 2.4330 no . .
H10A H11A 2.8252 no . .
H10A H11B 2.3365 no . .
H10B H11A 2.3288 no . .
H10B H11B 2.3226 no . .
H11A H12A 2.4046 no . .
H11A H12B 3.1303 no . .
H11B H12A 2.5529 no . .
H11B H12B 2.4256 no . .
H12A H13A 2.2132 no . .
H12A H13B 2.7431 no . .
H12A H14B 3.4138 no . .
H12B H13A 2.2216 no . .
H12B H13B 2.2135 no . .
H13A H14A 2.4380 no . .
H13A H14B 2.3701 no . .
H13B H14A 2.6224 no . .
H13B H14B 3.2317 no . .
H14A H15A 1.9407 no . .
H14A H15B 2.4125 no . .
H14B H15A 2.5567 no . .
H14B H15B 1.9411 no . .
H15A H16A 2.3151 no . .
H15A H16B 2.5596 no . .
H15B H16A 3.0681 no . .
H15B H16B 2.4526 no . .
H16A H17A 2.7903 no . .
H16A H17B 2.2555 no . .
H16B H17A 2.2721 no . .
H16B H17B 2.2863 no . .
H17A H18A 2.5600 no . .
H17A H18B 2.3532 no . .
H17B H18A 2.4214 no . .
H17B H18B 3.0957 no . .
H18A H19A 2.3793 no . .
H18A H19B 2.4168 no . .
H18B H19A 2.4115 no . .
H18B H19B 2.8781 no . .
H20A H21A 2.3072 no . .
H20A H21B 2.7469 no . .
H20A H22A 2.8908 no . .
H20A H22B 2.1105 no . .
H20B H21A 2.7518 no . .
H20B H21B 2.1912 no . .
H20B H22A 3.4624 no . .
H20B H22B 2.4247 no . .
H20B H23B 3.0190 no . .
H21A H22A 2.4921 no . .
H21A H22B 2.9365 no . .
H21A H23A 3.2201 no . .
H21B H22A 2.9591 no . .
H21B H22B 2.9601 no . .
H21B H23A 2.4421 no . .
H21B H23B 2.8825 no . .
H22A H23A 2.3951 no . .
H22A H23B 2.7657 no . .
H22A H24A 2.3829 no . .
H22A H24B 2.6008 no . .
H22B H23A 2.7657 no . .
H22B H23B 2.1883 no . .
H22B H24A 3.1760 no . .
H22B H24B 2.5585 no . .
H23A H24A 2.3392 no . .
H23A H24B 2.8549 no . .
H23A H25A 2.5619 no . .
H23A H25B 3.0829 no . .
H23B H24A 2.8569 no . .
H23B H24B 2.4261 no . .
H23B H25A 2.8658 no . .
H23B H25B 2.4985 no . .
H24A H25A 2.2272 no . .
H24A H25B 2.7123 no . .
H24A H26A 2.5307 no . .
H24A H26B 2.7115 no . .
H24B H25A 2.7116 no . .
H24B H25B 2.1919 no . .
H24B H26A 3.0744 no . .
H24B H26B 2.3857 no . .
H25A H26A 2.0817 no . .
H25A H26B 2.6667 no . .
H25A H27A 2.5112 no . .
H25A H27B 3.2267 no . .
H25B H26A 2.6717 no . .
H25B H26B 2.2779 no . .
H25B H27A 2.5703 no . .
H25B H27B 2.5743 no . .
H26A H27A 2.1731 no . .
H26A H27B 2.5254 no . .
H26A H28A 2.5910 no . .
H26A H28B 2.6644 no . .
H26B H27A 2.5193 no . .
H26B H27B 1.8683 no . .
H26B H28A 3.2550 no . .
H26B H28B 2.6437 no . .
H27A H28A 1.9348 no . .
H27A H28B 2.5532 no . .
H27A H29A 2.5838 no . .
H27A H29B 3.0354 no . .
H27B H28A 2.5535 no . .
H27B H28B 2.1607 no . .
H27B H29A 2.8442 no . .
H27B H29B 2.4362 no . .
H28A H29A 1.9665 no . .
H28A H29B 2.5257 no . .
H28A H30A 2.5764 no . .
H28A H30B 3.0513 no . .
H28B H29A 2.5255 no . .
H28B H29B 2.0251 no . .
H28B H30A 2.9449 no . .
H28B H30B 2.5602 no . .
H29A H30A 2.1703 no . .
H29A H30B 2.6554 no . .
H29A H31A 3.5186 no . .
H29A H31B 2.6393 no . .
H29A H31C 3.0889 no . .
H29B H30A 2.6557 no . .
H29B H30B 2.1392 no . .
H29B H31A 3.5416 no . .
H29B H31B 3.0880 no . .
H29B H31C 2.6835 no . .
H30A H31A 2.0180 no . .
H30A H31B 2.1179 no . .
H30A H31C 2.6225 no . .
H30B H31A 2.0456 no . .
H30B H31B 2.6249 no . .
H30B H31C 2.0880 no . .
P1 H11A 3.5101 no . 1_545
P1 H11B 3.3521 no . 4_564
P1 H17B 3.5707 no . 4_565
P1 H31A 3.4447 no . 2_646
F1 H14B 3.1618 no . 2_745
F1 H16B 2.9119 no . 4_565
F1 H17A 3.5511 no . 4_565
F1 H17B 2.7747 no . 4_565
F2 H10A 3.4245 no . 4_564
F2 H10B 3.0074 no . 4_564
F2 H11B 2.6550 no . 4_564
F2 H17A 3.2611 no . 1_545
F2 H18B 2.8529 no . 1_545
F2 H31A 2.6843 no . 2_646
F3 H11A 2.7434 no . 1_545
F3 H17A 3.0158 no . 4_565
F3 H17B 2.6431 no . 4_565
F3 H30A 2.6036 no . 2_646
F3 H30B 3.5522 no . 2_646
F3 H31A 2.8338 no . 2_646
F4 H11B 2.4876 no . 4_564
F4 H12B 3.1899 no . 4_564
F4 H13A 2.6409 no . 2_745
F4 H14A 3.2350 no . 2_745
F4 H14B 3.1714 no . 2_745
F5 H11A 2.5544 no . 1_545
F5 H12A 2.7062 no . 1_545
F5 H14A 2.7981 no . 2_745
F5 H14B 3.1729 no . 2_745
F5 H16B 3.2850 no . 4_565
F5 H17A 3.5107 no . 4_565
F5 H17B 3.5547 no . 4_565
F6 H10A 2.6963 no . 4_564
F6 H10B 3.1197 no . 4_564
F6 H11B 2.9214 no . 4_564
F6 H31A 2.8745 no . 2_646
F6 H31B 3.4833 no . 2_646
O1 H20B 2.9778 no . 4_564
O1 H21B 3.3221 no . 3_676
O1 H22A 2.8856 no . 3_666
O1 H22B 2.9989 no . 4_564
O1 H23A 3.5172 no . 3_676
O1 H23B 3.0312 no . 4_564
O2 H2 1.9994 no . 4_565
O2 H6 2.5120 no . 4_565
O2 H24A 3.3532 no . 2_656
O2 H24B 3.2001 no . 2_656
O2 H25A 2.9523 no . 2_646
O2 H26B 3.5996 no . 2_656
O3 H17B 3.5245 no . 4_565
O3 H30B 3.4667 no . 2_656
O4 H16A 2.6089 no . 4_565
O4 H16B 3.5122 no . 4_565
O4 H17B 3.4054 no . 4_565
O5 H14A 3.5163 no . 2_755
O5 H14B 3.5540 no . 2_745
O7 H10A 2.7721 no . 4_564
O8 H30B 2.9899 no . 2_656
O8 H31B 3.4622 no . 2_646
N1 H6 3.4828 no . 4_565
N1 H19A 3.3816 no . 4_565
N1 H19B 3.1441 no . 4_565
N1 H26B 3.0515 no . 2_656
N1 H27A 3.1276 no . 2_646
N1 H28B 3.4439 no . 2_656
N2 H20B 3.3536 no . 4_564
N2 H23A 3.2280 no . 3_676
N2 H29A 2.9382 no . 2_646
N3 H24B 3.4113 no . 2_656
N3 H25B 3.2328 no . 2_646
C1 H26B 3.0607 no . 2_656
C1 H27A 2.9144 no . 2_646
C2 H19B 3.4202 no . 4_565
C2 H28B 2.9167 no . 2_656
C2 H29A 3.2525 no . 2_646
C3 H18A 3.4042 no . 4_565
C3 H19B 3.0020 no . 4_565
C3 H28B 2.9852 no . 2_656
C4 H28B 3.3414 no . 2_656
C4 H30B 3.0978 no . 2_656
C5 H30B 2.7808 no . 2_656
C5 H31B 3.3069 no . 2_646
C6 H25A 3.4905 no . 3_676
C6 H29A 3.1992 no . 2_646
C6 H30B 3.2510 no . 2_656
C6 H31B 3.0150 no . 2_646
C7 H28B 3.3489 no . 2_656
C7 H29A 2.7804 no . 2_646
C8 H20B 3.5877 no . 4_564
C8 H22A 3.4236 no . 3_666
C8 H23A 3.3961 no . 3_676
C8 H27A 3.2283 no . 2_646
C8 H29A 3.5622 no . 2_646
C9 H2 3.1460 no . 4_565
C9 H6 3.5210 no . 4_565
C9 H24B 3.1587 no . 2_656
C9 H25A 3.2754 no . 2_646
C9 H25B 3.4276 no . 2_646
C9 H26B 3.2501 no . 2_656
C9 H27A 3.3588 no . 2_646
C10 H16A 3.4718 no . 4_565
C10 H17A 3.5488 no . 4_575
C10 H17B 3.4878 no . 4_565
C11 H16A 3.2575 no . 4_565
C11 H17A 2.9656 no . 4_575
C12 H12B 3.3854 no . 3_776
C12 H15A 3.5686 no . 2_755
C12 H16A 3.0820 no . 4_565
C13 H12B 3.4095 no . 3_776
C13 H14B 3.4640 no . 2_745
C13 H16A 3.5814 no . 4_565
C14 H13B 3.5947 no . 2_755
C14 H14A 3.5256 no . 2_755
C14 H14B 3.5297 no . 2_745
C16 H10A 3.4641 no . 4_564
C16 H12B 3.5917 no . 4_564
C16 H13B 3.4422 no . 4_564
C17 H10A 3.1219 no . 4_564
C17 H11A 3.2933 no . 4_574
C18 H3A 3.5121 no . 4_564
C18 H10A 3.5740 no . 4_564
C18 H28A 3.0771 no . 3_676
C19 H3A 3.1666 no . 4_564
C19 H28A 3.3886 no . 3_676
C19 H31B 3.3044 no . 2_646
C20 H2 3.3089 no . 4_565
C20 H23B 3.1665 no . 2_646
C20 H24B 3.5924 no . 2_656
C20 H25B 3.3902 no . 2_646
C21 H25B 3.3599 no . 4_564
C21 H27B 3.1710 no . 4_564
C22 H20B 3.5644 no . 2_646
C22 H23B 3.3339 no . 2_646
C22 H27B 3.1327 no . 4_564
C23 H20A 2.9484 no . 2_656
C23 H22B 3.3794 no . 2_656
C23 H27B 3.4933 no . 4_564
C23 H29B 3.4351 no . 4_564
C24 H20A 3.5807 no . 2_656
C24 H29B 2.9266 no . 4_564
C25 H20A 3.2815 no . 2_656
C25 H21A 3.1727 no . 4_565
C25 H29B 3.5451 no . 4_564
C25 H31C 3.5555 no . 4_564
C26 H19A 3.5544 no . 3_676
C26 H21A 3.3272 no . 4_565
C26 H31C 2.9610 no . 4_564
C27 H19A 3.4726 no . 3_676
C27 H21A 3.4894 no . 4_565
C27 H22A 3.4981 no . 4_565
C28 H18A 3.4072 no . 3_676
C29 H24A 2.9511 no . 4_565
C30 H24A 3.4353 no . 4_565
C30 H26A 3.5204 no . 4_565
C31 H3A 3.3905 no . 3_677
C31 H18B 3.5795 no . 2_646
C31 H19B 3.3718 no . 2_656
C31 H26A 2.9842 no . 4_565
H2 O2 1.9994 no . 4_564
H2 C9 3.1460 no . 4_564
H2 C20 3.3089 no . 4_564
H2 H20A 3.2493 no . 4_564
H2 H20B 2.6385 no . 4_564
H2 H22A 3.4679 no . 3_666
H2 H23A 3.1770 no . 3_676
H2 H25A 3.2313 no . 3_676
H2 H29A 3.1376 no . 2_646
H3 H21B 3.3553 no . 3_676
H3 H25B 3.4907 no . 2_646
H3A C18 3.5121 no . 4_565
H3A C19 3.1666 no . 4_565
H3A C31 3.3905 no . 3_677
H3A H18A 3.2389 no . 4_565
H3A H19A 3.5454 no . 4_565
H3A H19B 2.3173 no . 4_565
H3A H28B 3.3315 no . 2_656
H3A H31A 3.2863 no . 3_677
H3A H31B 3.0827 no . 3_677
H3A H31C 3.2374 no . 3_677
H6 O2 2.5120 no . 4_564
H6 N1 3.4828 no . 4_564
H6 C9 3.5210 no . 4_564
H6 H25A 2.9875 no . 3_676
H6 H29A 3.4535 no . 2_646
H6 H31B 2.8208 no . 2_646
H10A F2 3.4245 no . 4_565
H10A F6 2.6963 no . 4_565
H10A O7 2.7721 no . 4_565
H10A C16 3.4641 no . 4_565
H10A C17 3.1219 no . 4_565
H10A C18 3.5740 no . 4_565
H10A H16A 2.8395 no . 4_565
H10A H17B 2.7886 no . 4_565
H10A H18A 3.5133 no . 4_565
H10A H19B 3.2912 no . 4_565
H10B F2 3.0074 no . 4_565
H10B F6 3.1197 no . 4_565
H10B H17A 3.1106 no . 4_575
H10B H18B 2.8690 no . 4_575
H10B H31A 3.1934 no . 3_677
H11A P1 3.5101 no . 1_565
H11A F3 2.7434 no . 1_565
H11A F5 2.5544 no . 1_565
H11A C17 3.2933 no . 4_575
H11A H16B 3.5853 no . 4_575
H11A H17A 2.4021 no . 4_575
H11A H17B 3.4727 no . 4_575
H11B P1 3.3521 no . 4_565
H11B F2 2.6550 no . 4_565
H11B F4 2.4876 no . 4_565
H11B F6 2.9214 no . 4_565
H11B H16A 3.2036 no . 4_565
H11B H17A 2.7573 no . 4_575
H12A F5 2.7062 no . 1_565
H12A H12B 3.4872 no . 3_776
H12A H14A 2.9505 no . 2_755
H12A H15A 2.8754 no . 2_755
H12B F4 3.1899 no . 4_565
H12B C12 3.3854 no . 3_776
H12B C13 3.4095 no . 3_776
H12B C16 3.5917 no . 4_565
H12B H12A 3.4872 no . 3_776
H12B H12B 2.7705 no . 3_776
H12B H13A 2.7425 no . 3_776
H12B H15A 3.0345 no . 4_565
H12B H16A 2.7509 no . 4_565
H13A F4 2.6409 no . 2_755
H13A H12B 2.7425 no . 3_776
H13A H14A 3.3411 no . 2_755
H13A H15A 3.1112 no . 2_755
H13B C14 3.5947 no . 2_745
H13B C16 3.4422 no . 4_565
H13B H14B 2.7485 no . 2_745
H13B H15A 3.4707 no . 4_565
H13B H15B 2.8669 no . 2_745
H13B H16A 3.0622 no . 4_565
H13B H16B 2.8770 no . 4_565
H14A F4 3.2350 no . 2_755
H14A F5 2.7981 no . 2_755
H14A O5 3.5163 no . 2_745
H14A C14 3.5256 no . 2_745
H14A H12A 2.9505 no . 2_745
H14A H13A 3.3411 no . 2_745
H14A H14B 2.7265 no . 2_745
H14B F1 3.1618 no . 2_755
H14B F4 3.1714 no . 2_755
H14B F5 3.1729 no . 2_755
H14B O5 3.5540 no . 2_755
H14B C13 3.4640 no . 2_755
H14B C14 3.5297 no . 2_755
H14B H13B 2.7485 no . 2_755
H14B H14A 2.7265 no . 2_755
H15A C12 3.5686 no . 2_745
H15A H12A 2.8754 no . 2_745
H15A H12B 3.0345 no . 4_564
H15A H13A 3.1112 no . 2_745
H15A H13B 3.4707 no . 4_564
H15A H15B 3.5007 no . 3_775
H15B H13B 2.8669 no . 2_755
H15B H15A 3.5007 no . 3_775
H15B H15B 2.8517 no . 3_775
H15B H16B 3.0653 no . 3_775
H16A O4 2.6089 no . 4_564
H16A C10 3.4718 no . 4_564
H16A C11 3.2575 no . 4_564
H16A C12 3.0820 no . 4_564
H16A C13 3.5814 no . 4_564
H16A H10A 2.8395 no . 4_564
H16A H11B 3.2036 no . 4_564
H16A H12B 2.7509 no . 4_564
H16A H13B 3.0622 no . 4_564
H16B F1 2.9119 no . 4_564
H16B F5 3.2850 no . 4_564
H16B O4 3.5122 no . 4_564
H16B H11A 3.5853 no . 4_574
H16B H13B 2.8770 no . 4_564
H16B H15B 3.0653 no . 3_775
H17A F1 3.5511 no . 4_564
H17A F2 3.2611 no . 1_565
H17A F3 3.0158 no . 4_564
H17A F5 3.5107 no . 4_564
H17A C10 3.5488 no . 4_574
H17A C11 2.9656 no . 4_574
H17A H10B 3.1106 no . 4_574
H17A H11A 2.4021 no . 4_574
H17A H11B 2.7573 no . 4_574
H17B P1 3.5707 no . 4_564
H17B F1 2.7747 no . 4_564
H17B F3 2.6431 no . 4_564
H17B F5 3.5547 no . 4_564
H17B O3 3.5245 no . 4_564
H17B O4 3.4054 no . 4_564
H17B C10 3.4878 no . 4_564
H17B H10A 2.7886 no . 4_564
H17B H11A 3.4727 no . 4_574
H18A C3 3.4042 no . 4_564
H18A C28 3.4072 no . 3_676
H18A H3A 3.2389 no . 4_564
H18A H10A 3.5133 no . 4_564
H18A H28A 2.4535 no . 3_676
H18A H29A 3.5017 no . 3_676
H18A H30A 3.0429 no . 3_676
H18B F2 2.8529 no . 1_565
H18B C31 3.5795 no . 2_656
H18B H10B 2.8690 no . 4_574
H18B H28A 3.1100 no . 3_676
H18B H31A 2.8639 no . 2_656
H18B H31C 3.4597 no . 2_656
H19A N1 3.3816 no . 4_564
H19A C26 3.5544 no . 3_676
H19A C27 3.4726 no . 3_676
H19A H3A 3.5454 no . 4_564
H19A H25A 3.3066 no . 3_676
H19A H26A 2.9999 no . 3_676
H19A H27A 3.0089 no . 3_676
H19A H28A 2.8417 no . 3_676
H19A H30B 3.2856 no . 2_656
H19A H31C 3.4297 no . 2_656
H19B N1 3.1441 no . 4_564
H19B C2 3.4202 no . 4_564
H19B C3 3.0020 no . 4_564
H19B C31 3.3718 no . 2_646
H19B H3A 2.3173 no . 4_564
H19B H10A 3.2912 no . 4_564
H19B H31A 3.5278 no . 2_646
H19B H31B 2.5256 no . 2_646
H20A C23 2.9484 no . 2_646
H20A C24 3.5807 no . 2_646
H20A C25 3.2815 no . 2_646
H20A H2 3.2493 no . 4_565
H20A H23A 2.9642 no . 2_646
H20A H23B 2.1960 no . 2_646
H20A H25A 3.0881 no . 2_646
H20A H25B 2.6893 no . 2_646
H20B O1 2.9778 no . 4_565
H20B N2 3.3536 no . 4_565
H20B C8 3.5877 no . 4_565
H20B C22 3.5644 no . 2_656
H20B H2 2.6385 no . 4_565
H20B H22A 3.1552 no . 2_656
H20B H22B 3.0725 no . 2_656
H20B H23B 3.5276 no . 2_646
H20B H24B 3.0242 no . 2_656
H21A C25 3.1727 no . 4_564
H21A C26 3.3272 no . 4_564
H21A C27 3.4894 no . 4_564
H21A H24B 3.3131 no . 4_564
H21A H25B 2.3996 no . 4_564
H21A H26B 3.0868 no . 4_564
H21A H27B 2.7077 no . 4_564
H21B O1 3.3221 no . 3_676
H21B H3 3.3553 no . 3_676
H21B H22B 3.0518 no . 2_656
H21B H24B 3.4718 no . 2_656
H21B H26B 3.4980 no . 4_564
H21B H27B 3.3692 no . 4_564
H22A O1 2.8856 no . 3_666
H22A C8 3.4236 no . 3_666
H22A C27 3.4981 no . 4_564
H22A H2 3.4679 no . 3_666
H22A H20B 3.1552 no . 2_646
H22A H23B 3.3663 no . 2_646
H22A H27A 3.5954 no . 4_564
H22A H27B 2.5937 no . 4_564
H22A H29B 3.1495 no . 4_564
H22B O1 2.9989 no . 4_565
H22B C23 3.3794 no . 2_646
H22B H20B 3.0725 no . 2_646
H22B H21B 3.0518 no . 2_646
H22B H23A 3.3025 no . 2_646
H22B H23B 2.6472 no . 2_646
H23A O1 3.5172 no . 3_676
H23A N2 3.2280 no . 3_676
H23A C8 3.3961 no . 3_676
H23A H2 3.1770 no . 3_676
H23A H20A 2.9642 no . 2_656
H23A H22B 3.3025 no . 2_656
H23A H27B 3.0571 no . 4_564
H23A H29B 3.1647 no . 4_564
H23B O1 3.0312 no . 4_565
H23B C20 3.1665 no . 2_656
H23B C22 3.3339 no . 2_656
H23B H20A 2.1960 no . 2_656
H23B H20B 3.5276 no . 2_656
H23B H22A 3.3663 no . 2_656
H23B H22B 2.6472 no . 2_656
H24A O2 3.3532 no . 2_646
H24A C29 2.9511 no . 4_564
H24A C30 3.4353 no . 4_564
H24A H27B 3.4111 no . 4_564
H24A H29A 3.1542 no . 4_564
H24A H29B 2.0128 no . 4_564
H24A H30B 3.5834 no . 4_564
H24A H31C 3.0467 no . 4_564
H24B O2 3.2001 no . 2_646
H24B N3 3.4113 no . 2_646
H24B C9 3.1587 no . 2_646
H24B C20 3.5924 no . 2_646
H24B H20B 3.0242 no . 2_646
H24B H21A 3.3131 no . 4_565
H24B H21B 3.4718 no . 2_646
H24B H29B 3.5623 no . 4_564
H25A O2 2.9523 no . 2_656
H25A C6 3.4905 no . 3_676
H25A C9 3.2754 no . 2_656
H25A H2 3.2313 no . 3_676
H25A H6 2.9875 no . 3_676
H25A H19A 3.3066 no . 3_676
H25A H20A 3.0881 no . 2_656
H25A H29B 3.3663 no . 4_564
H25A H31C 3.5697 no . 4_564
H25B N3 3.2328 no . 2_656
H25B C9 3.4276 no . 2_656
H25B C20 3.3902 no . 2_656
H25B C21 3.3599 no . 4_565
H25B H3 3.4907 no . 2_656
H25B H20A 2.6893 no . 2_656
H25B H21A 2.3996 no . 4_565
H26A C30 3.5204 no . 4_564
H26A C31 2.9842 no . 4_564
H26A H19A 2.9999 no . 3_676
H26A H29B 3.3829 no . 4_564
H26A H30B 3.3864 no . 4_564
H26A H31A 3.4383 no . 4_564
H26A H31B 3.5058 no . 4_564
H26A H31C 2.0243 no . 4_564
H26B O2 3.5996 no . 2_646
H26B N1 3.0515 no . 2_646
H26B C1 3.0607 no . 2_646
H26B C9 3.2501 no . 2_646
H26B H21A 3.0868 no . 4_565
H26B H21B 3.4980 no . 4_565
H26B H31C 3.1476 no . 4_564
H27A N1 3.1276 no . 2_656
H27A C1 2.9144 no . 2_656
H27A C8 3.2283 no . 2_656
H27A C9 3.3588 no . 2_656
H27A H19A 3.0089 no . 3_676
H27A H22A 3.5954 no . 4_565
H27B C21 3.1710 no . 4_565
H27B C22 3.1327 no . 4_565
H27B C23 3.4933 no . 4_565
H27B H21A 2.7077 no . 4_565
H27B H21B 3.3692 no . 4_565
H27B H22A 2.5937 no . 4_565
H27B H23A 3.0571 no . 4_565
H27B H24A 3.4111 no . 4_565
H28A C18 3.0771 no . 3_676
H28A C19 3.3886 no . 3_676
H28A H18A 2.4535 no . 3_676
H28A H18B 3.1100 no . 3_676
H28A H19A 2.8417 no . 3_676
H28B N1 3.4439 no . 2_646
H28B C2 2.9167 no . 2_646
H28B C3 2.9852 no . 2_646
H28B C4 3.3414 no . 2_646
H28B C7 3.3489 no . 2_646
H28B H3A 3.3315 no . 2_646
H29A N2 2.9382 no . 2_656
H29A C2 3.2525 no . 2_656
H29A C6 3.1992 no . 2_656
H29A C7 2.7804 no . 2_656
H29A C8 3.5622 no . 2_656
H29A H2 3.1376 no . 2_656
H29A H6 3.4535 no . 2_656
H29A H18A 3.5017 no . 3_676
H29A H24A 3.1542 no . 4_565
H29B C23 3.4351 no . 4_565
H29B C24 2.9266 no . 4_565
H29B C25 3.5451 no . 4_565
H29B H22A 3.1495 no . 4_565
H29B H23A 3.1647 no . 4_565
H29B H24A 2.0128 no . 4_565
H29B H24B 3.5623 no . 4_565
H29B H25A 3.3663 no . 4_565
H29B H26A 3.3829 no . 4_565
H30A F3 2.6036 no . 2_656
H30A H18A 3.0429 no . 3_676
H30B F3 3.5522 no . 2_656
H30B O3 3.4667 no . 2_646
H30B O8 2.9899 no . 2_646
H30B C4 3.0978 no . 2_646
H30B C5 2.7808 no . 2_646
H30B C6 3.2510 no . 2_646
H30B H19A 3.2856 no . 2_646
H30B H24A 3.5834 no . 4_565
H30B H26A 3.3864 no . 4_565
H31A P1 3.4447 no . 2_656
H31A F2 2.6843 no . 2_656
H31A F3 2.8338 no . 2_656
H31A F6 2.8745 no . 2_656
H31A H3A 3.2863 no . 3_677
H31A H10B 3.1934 no . 3_677
H31A H18B 2.8639 no . 2_646
H31A H19B 3.5278 no . 2_656
H31A H26A 3.4383 no . 4_565
H31B F6 3.4833 no . 2_656
H31B O8 3.4622 no . 2_656
H31B C5 3.3069 no . 2_656
H31B C6 3.0150 no . 2_656
H31B C19 3.3044 no . 2_656
H31B H3A 3.0827 no . 3_677
H31B H6 2.8208 no . 2_656
H31B H19B 2.5256 no . 2_656
H31B H26A 3.5058 no . 4_565
H31C C25 3.5555 no . 4_565
H31C C26 2.9610 no . 4_565
H31C H3A 3.2374 no . 3_677
H31C H18B 3.4597 no . 2_646
H31C H19A 3.4297 no . 2_646
H31C H24A 3.0467 no . 4_565
H31C H25A 3.5697 no . 4_565
H31C H26A 2.0243 no . 4_565
H31C H26B 3.1476 no . 4_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O2 . . 4_564 2.832(9) 0.870 1.999 159.7 no
N3 H3 O1 . . . 2.635(11) 0.870 1.960 133.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160217
_database_code_depnum_ccdc_archive 'CCDC 1539283'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47 H88 N4 O10'
_chemical_formula_moiety         'C47 H88 N4 O10'
_chemical_formula_weight         869.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.09104(19)
_cell_length_b                   16.5137(4)
_cell_length_c                   37.7683(11)
_cell_angle_alpha                90.9780(13)
_cell_angle_beta                 95.1588(14)
_cell_angle_gamma                90.1324(12)
_cell_volume                     5025.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19456
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    89
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912.00
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  0.938

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      89
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            56628
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_full        68.250
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17997
_reflns_number_gt                5867
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2270
_refine_ls_R_factor_gt           0.1330
_refine_ls_wR_factor_ref         0.3768
_refine_ls_wR_factor_gt          0.3109
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17997
_refine_ls_number_parameters     1099
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6165(5) 0.5826(3) 0.20185(12) 0.0681(12) Uani 1 2 d . . .
O2 O 0.4352(6) 0.3482(3) 0.21027(11) 0.0736(13) Uani 1 2 d . . .
O3 O 0.8677(5) 0.4145(3) 0.38527(12) 0.0676(12) Uani 1 2 d . . .
O4 O 0.7924(5) 0.3299(3) 0.44775(12) 0.0662(12) Uani 1 2 d . . .
O5 O 0.8142(5) 0.4189(3) 0.51387(11) 0.0621(11) Uani 1 2 d . . .
O6 O 0.7123(5) 0.5958(3) 0.50102(12) 0.0653(12) Uani 1 2 d . . .
O7 O 0.7723(5) 0.6878(2) 0.43620(11) 0.0638(11) Uani 1 2 d . . .
O8 O 0.9251(5) 0.5693(3) 0.38376(12) 0.0684(12) Uani 1 2 d . . .
O9 O 0.5643(5) 1.0826(3) 0.20278(12) 0.0680(12) Uani 1 2 d . . .
O10 O 0.7439(6) 0.8465(3) 0.21216(12) 0.0747(13) Uani 1 2 d . . .
O11 O 0.5049(5) 0.9277(2) 0.39060(11) 0.0611(11) Uani 1 2 d . . .
O12 O 0.2710(5) 0.8128(2) 0.42637(10) 0.0619(11) Uani 1 2 d . . .
O13 O 0.2040(5) 0.9070(2) 0.49047(12) 0.0658(12) Uani 1 2 d . . .
O14 O 0.3069(5) 1.0826(3) 0.50762(11) 0.0619(11) Uani 1 2 d . . .
O15 O 0.3172(5) 1.1713(3) 0.44257(11) 0.0652(12) Uani 1 2 d . . .
O16 O 0.4591(5) 1.0823(3) 0.38751(11) 0.0612(11) Uani 1 2 d . . .
O17 O 0.7076(5) 0.7499(3) 0.28408(12) 0.0773(13) Uani 1 2 d . . .
O18 O 0.8010(5) 0.7062(3) 0.17559(12) 0.0789(13) Uani 1 2 d . . .
O19 O 0.5520(5) 1.2510(3) 0.28302(11) 0.0713(12) Uani 1 2 d . . .
O20 O 0.3556(5) 1.2036(3) 0.17582(11) 0.0755(13) Uani 1 2 d . . .
N1 N 0.6271(6) 0.4187(3) 0.26364(15) 0.0616(14) Uani 1 2 d . . .
N2 N 0.7229(6) 0.5808(3) 0.26014(16) 0.0654(15) Uani 1 2 d . . .
N3 N 0.4963(6) 0.4474(3) 0.17254(15) 0.0670(15) Uani 1 2 d . . .
N4 N 1.2173(6) 0.6933(3) 0.24502(13) 0.0575(13) Uani 1 2 d . . .
N5 N 0.6139(6) 0.9195(3) 0.26670(16) 0.0668(15) Uani 1 2 d . . .
N6 N 0.5184(6) 1.0836(3) 0.26193(15) 0.0648(15) Uani 1 2 d . . .
N7 N 0.6567(6) 0.9473(3) 0.17456(15) 0.0671(15) Uani 1 2 d . . .
N8 N 1.0099(6) 1.1907(3) 0.24797(13) 0.0599(14) Uani 1 2 d . . .
C1 C 0.5979(7) 0.4590(4) 0.23458(18) 0.0603(17) Uani 1 2 d . . .
C2 C 0.6479(8) 0.5446(5) 0.2310(2) 0.0657(19) Uani 1 2 d . . .
C3 C 0.7560(8) 0.5377(4) 0.29028(19) 0.0603(17) Uani 1 2 d . . .
C4 C 0.8320(7) 0.5766(4) 0.32121(19) 0.0628(18) Uani 1 2 d . . .
C5 C 0.8622(7) 0.5349(4) 0.35164(19) 0.0621(18) Uani 1 2 d . . .
C6 C 0.8213(8) 0.4495(4) 0.35307(18) 0.0606(17) Uani 1 2 d . . .
C7 C 0.7470(8) 0.4138(4) 0.32414(19) 0.0661(18) Uani 1 2 d . . .
C8 C 0.7097(7) 0.4559(4) 0.29189(19) 0.0593(17) Uani 1 2 d . . .
C9 C 0.5063(8) 0.4128(4) 0.2048(2) 0.0668(19) Uani 1 2 d . . .
C10 C 0.8272(8) 0.3282(4) 0.38652(18) 0.0659(18) Uani 1 2 d . . .
C11 C 0.8890(8) 0.2967(4) 0.42216(18) 0.0668(18) Uani 1 2 d . . .
C12 C 0.8324(8) 0.2958(4) 0.48212(18) 0.0630(18) Uani 1 2 d . . .
C13 C 0.7362(8) 0.3416(4) 0.50876(17) 0.0636(17) Uani 1 2 d . . .
C14 C 0.7274(8) 0.4730(4) 0.53596(18) 0.0678(19) Uani 1 2 d . . .
C15 C 0.7891(8) 0.5586(4) 0.53181(18) 0.0663(18) Uani 1 2 d . . .
C16 C 0.7530(8) 0.5595(4) 0.46816(18) 0.0658(18) Uani 1 2 d . . .
C17 C 0.6858(7) 0.6118(4) 0.43803(17) 0.0613(17) Uani 1 2 d . . .
C18 C 0.9324(8) 0.6825(4) 0.42336(19) 0.076(2) Uani 1 2 d . . .
C19 C 0.9294(9) 0.6579(4) 0.38604(18) 0.076(2) Uani 1 2 d . . .
C20 C 0.4164(9) 0.4089(4) 0.14045(18) 0.0708(19) Uani 1 2 d . . .
C21 C 0.4527(9) 0.4587(4) 0.10841(19) 0.076(2) Uani 1 2 d . . .
C22 C 0.3754(9) 0.4249(4) 0.07342(18) 0.075(2) Uani 1 2 d . . .
C23 C 0.1868(9) 0.4211(5) 0.06971(19) 0.082(2) Uani 1 2 d . . .
C24 C 0.1095(9) 0.3971(5) 0.03372(18) 0.080(2) Uani 1 2 d . . .
C25 C -0.0804(10) 0.3955(5) 0.03080(19) 0.088(2) Uani 1 2 d . . .
C26 C -0.1604(10) 0.3729(5) -0.00592(18) 0.083(2) Uani 1 2 d . . .
C27 C -0.3463(9) 0.3729(5) -0.00848(18) 0.079(2) Uani 1 2 d . . .
C28 C -0.4300(10) 0.3481(5) -0.0448(2) 0.086(2) Uani 1 2 d . . .
C29 C -0.6175(10) 0.3508(5) -0.04816(19) 0.081(2) Uani 1 2 d . . .
C30 C -0.6988(10) 0.3297(5) -0.0852(2) 0.087(2) Uani 1 2 d . . .
C31 C -0.8865(10) 0.3287(5) -0.0876(2) 0.097(3) Uani 1 2 d . . .
C32 C 1.0994(7) 0.6262(4) 0.23016(17) 0.0591(17) Uani 1 2 d . . .
C33 C 1.1880(8) 0.5501(4) 0.21752(17) 0.0663(18) Uani 1 2 d . . .
C34 C 1.0629(8) 0.4912(4) 0.19887(18) 0.0669(18) Uani 1 2 d . . .
C35 C 0.9962(9) 0.5199(4) 0.16152(19) 0.083(2) Uani 1 2 d . . .
C36 C 1.3367(7) 0.6631(4) 0.27465(16) 0.0616(17) Uani 1 2 d . . .
C37 C 1.2642(8) 0.6363(4) 0.30812(16) 0.0633(17) Uani 1 2 d . . .
C38 C 1.3948(8) 0.5929(4) 0.33203(17) 0.0668(18) Uani 1 2 d . . .
C39 C 1.3382(9) 0.5708(5) 0.36804(17) 0.082(2) Uani 1 2 d . . .
C40 C 1.1062(7) 0.7602(4) 0.25840(17) 0.0569(16) Uani 1 2 d . . .
C41 C 1.1959(8) 0.8336(4) 0.27421(17) 0.0616(17) Uani 1 2 d . . .
C42 C 1.0763(8) 0.8893(4) 0.29376(17) 0.0666(18) Uani 1 2 d . . .
C43 C 1.0330(8) 0.8564(4) 0.32876(17) 0.0725(19) Uani 1 2 d . . .
C44 C 1.3220(7) 0.7240(4) 0.21666(16) 0.0585(17) Uani 1 2 d . . .
C45 C 1.2294(8) 0.7481(4) 0.18202(17) 0.0634(18) Uani 1 2 d . . .
C46 C 1.3492(9) 0.7834(4) 0.15758(18) 0.072(2) Uani 1 2 d . . .
C47 C 1.2728(9) 0.8003(4) 0.12080(18) 0.079(2) Uani 1 2 d . . .
C48 C 0.6144(7) 0.9604(5) 0.23645(18) 0.0610(18) Uani 1 2 d . . .
C49 C 0.5633(8) 1.0452(5) 0.2330(2) 0.0666(19) Uani 1 2 d . . .
C50 C 0.5187(7) 1.0435(4) 0.29332(18) 0.0577(17) Uani 1 2 d . . .
C51 C 0.4784(7) 1.0840(4) 0.32384(17) 0.0574(16) Uani 1 2 d . . .
C52 C 0.4829(7) 1.0451(4) 0.35551(18) 0.0550(16) Uani 1 2 d . . .
C53 C 0.5181(7) 0.9596(4) 0.35779(17) 0.0559(16) Uani 1 2 d . . .
C54 C 0.5595(7) 0.9195(4) 0.32830(18) 0.0593(17) Uani 1 2 d . . .
C55 C 0.5613(7) 0.9594(4) 0.29576(18) 0.0568(17) Uani 1 2 d . . .
C56 C 0.6761(8) 0.9132(5) 0.2071(2) 0.0639(18) Uani 1 2 d . . .
C57 C 0.5100(8) 0.8401(4) 0.39211(17) 0.0671(18) Uani 1 2 d . . .
C58 C 0.4478(8) 0.8146(4) 0.42596(17) 0.0691(19) Uani 1 2 d . . .
C59 C 0.1951(8) 0.8911(4) 0.42746(17) 0.0590(17) Uani 1 2 d . . .
C60 C 0.2489(8) 0.9451(4) 0.45878(16) 0.0616(17) Uani 1 2 d . . .
C61 C 0.2771(8) 0.9430(4) 0.52267(17) 0.0622(17) Uani 1 2 d . . .
C62 C 0.2192(8) 1.0294(4) 0.52885(17) 0.0668(18) Uani 1 2 d . . .
C63 C 0.2222(8) 1.1575(4) 0.50068(17) 0.0653(18) Uani 1 2 d . . .
C64 C 0.3252(8) 1.2060(4) 0.47790(17) 0.0690(19) Uani 1 2 d . . .
C65 C 0.4464(8) 1.2033(4) 0.42364(16) 0.0628(18) Uani 1 2 d . . .
C66 C 0.4314(8) 1.1680(4) 0.38680(16) 0.0605(17) Uani 1 2 d . . .
C67 C 0.7094(9) 0.9082(4) 0.14226(17) 0.0698(19) Uani 1 2 d . . .
C68 C 0.6462(9) 0.9584(4) 0.11087(17) 0.073(2) Uani 1 2 d . . .
C69 C 0.6849(9) 0.9254(5) 0.07479(19) 0.079(2) Uani 1 2 d . . .
C70 C 0.8695(9) 0.9224(5) 0.07037(17) 0.081(2) Uani 1 2 d . . .
C71 C 0.9148(9) 0.8970(4) 0.03372(17) 0.080(2) Uani 1 2 d . . .
C72 C 1.0991(9) 0.8962(5) 0.03013(17) 0.081(2) Uani 1 2 d . . .
C73 C 1.1489(9) 0.8726(5) -0.00635(18) 0.079(2) Uani 1 2 d . . .
C74 C 1.3321(9) 0.8717(5) -0.00979(18) 0.081(2) Uani 1 2 d . . .
C75 C 1.3829(10) 0.8477(5) -0.04610(18) 0.083(2) Uani 1 2 d . . .
C76 C 1.5680(9) 0.8503(5) -0.04952(18) 0.080(2) Uani 1 2 d . . .
C77 C 1.6199(10) 0.8290(5) -0.08602(19) 0.084(2) Uani 1 2 d . . .
C78 C 1.8034(10) 0.8286(5) -0.0884(2) 0.097(2) Uani 1 2 d . . .
C79 C 1.1105(8) 1.1233(4) 0.23226(16) 0.0594(17) Uani 1 2 d . . .
C80 C 1.0102(8) 1.0483(4) 0.21916(17) 0.0629(17) Uani 1 2 d . . .
C81 C 1.1144(8) 0.9903(4) 0.19890(18) 0.072(2) Uani 1 2 d . . .
C82 C 1.1462(9) 1.0171(4) 0.16213(19) 0.084(2) Uani 1 2 d . . .
C83 C 0.9199(7) 1.1615(4) 0.27875(16) 0.0628(18) Uani 1 2 d . . .
C84 C 1.0252(8) 1.1362(4) 0.31196(17) 0.0621(17) Uani 1 2 d . . .
C85 C 0.9173(8) 1.0983(4) 0.33803(17) 0.0678(19) Uani 1 2 d . . .
C86 C 1.0069(8) 1.0769(4) 0.37335(17) 0.0688(19) Uani 1 2 d . . .
C87 C 1.1360(7) 1.2572(4) 0.25986(17) 0.0583(16) Uani 1 2 d . . .
C88 C 1.0601(8) 1.3331(4) 0.27517(18) 0.0676(18) Uani 1 2 d . . .
C89 C 1.1957(8) 1.3888(4) 0.29459(18) 0.0684(19) Uani 1 2 d . . .
C90 C 1.2704(8) 1.3567(4) 0.32987(17) 0.0707(19) Uani 1 2 d . . .
C91 C 0.8764(7) 1.2222(4) 0.22023(16) 0.0589(17) Uani 1 2 d . . .
C92 C 0.9358(8) 1.2453(4) 0.18479(16) 0.0640(18) Uani 1 2 d . . .
C93 C 0.7923(8) 1.2820(4) 0.16208(17) 0.0697(19) Uani 1 2 d . . .
C94 C 0.8344(8) 1.2978(4) 0.12418(18) 0.075(2) Uani 1 2 d . . .
H3 H 0.54039 0.49583 0.17082 0.0804 Uiso 1 2 calc R . .
H4 H 0.862 0.63222 0.32064 0.0753 Uiso 1 2 calc R . .
H7 H 0.61023 0.99534 0.17272 0.0805 Uiso 1 2 calc R . .
H7A H 0.71788 0.35814 0.32499 0.0793 Uiso 1 2 calc R . .
H10A H 0.87985 0.29825 0.36761 0.0790 Uiso 1 2 calc R . .
H10B H 0.70557 0.32039 0.38249 0.0790 Uiso 1 2 calc R . .
H11A H 0.88058 0.23684 0.42201 0.0802 Uiso 1 2 calc R . .
H11B H 1.0069 0.31199 0.42783 0.0802 Uiso 1 2 calc R . .
H12A H 0.95303 0.30065 0.48896 0.0755 Uiso 1 2 calc R . .
H12B H 0.80175 0.2377 0.48162 0.0755 Uiso 1 2 calc R . .
H13A H 0.61869 0.34761 0.49944 0.0763 Uiso 1 2 calc R . .
H13B H 0.74048 0.31239 0.5315 0.0763 Uiso 1 2 calc R . .
H14A H 0.74688 0.45698 0.56112 0.0813 Uiso 1 2 calc R . .
H14B H 0.60669 0.46999 0.52891 0.0813 Uiso 1 2 calc R . .
H15A H 0.76679 0.59135 0.55306 0.0795 Uiso 1 2 calc R . .
H15B H 0.9107 0.5577 0.53041 0.0795 Uiso 1 2 calc R . .
H16A H 0.70382 0.50457 0.46532 0.0789 Uiso 1 2 calc R . .
H16B H 0.87494 0.55462 0.46814 0.0789 Uiso 1 2 calc R . .
H17A H 0.69227 0.58152 0.41536 0.0736 Uiso 1 2 calc R . .
H17B H 0.56728 0.62292 0.44062 0.0736 Uiso 1 2 calc R . .
H18A H 0.9998 0.64321 0.4379 0.0910 Uiso 1 2 calc R . .
H18B H 0.98774 0.736 0.42662 0.0910 Uiso 1 2 calc R . .
H19A H 1.02944 0.67858 0.37582 0.0908 Uiso 1 2 calc R . .
H19B H 0.83026 0.68046 0.37244 0.0908 Uiso 1 2 calc R . .
H20A H 0.29516 0.40568 0.14204 0.0850 Uiso 1 2 calc R . .
H20B H 0.45926 0.35325 0.13786 0.0850 Uiso 1 2 calc R . .
H21A H 0.41143 0.51447 0.11171 0.0910 Uiso 1 2 calc R . .
H21B H 0.57439 0.46198 0.10743 0.0910 Uiso 1 2 calc R . .
H22A H 0.41849 0.36946 0.07005 0.0905 Uiso 1 2 calc R . .
H22B H 0.41184 0.45839 0.05406 0.0905 Uiso 1 2 calc R . .
H23A H 0.15073 0.3821 0.08712 0.0980 Uiso 1 2 calc R . .
H23B H 0.14375 0.47499 0.07606 0.0980 Uiso 1 2 calc R . .
H24A H 0.15001 0.34265 0.02748 0.0958 Uiso 1 2 calc R . .
H24B H 0.14636 0.4355 0.01615 0.0958 Uiso 1 2 calc R . .
H25A H -0.11708 0.35626 0.04804 0.1054 Uiso 1 2 calc R . .
H25B H -0.12067 0.44963 0.03759 0.1054 Uiso 1 2 calc R . .
H26A H -0.12267 0.41154 -0.02327 0.0994 Uiso 1 2 calc R . .
H26B H -0.12201 0.31828 -0.01258 0.0994 Uiso 1 2 calc R . .
H27A H -0.38427 0.42789 -0.00238 0.0953 Uiso 1 2 calc R . .
H27B H -0.38346 0.33549 0.00947 0.0953 Uiso 1 2 calc R . .
H28A H -0.38918 0.3841 -0.06279 0.1029 Uiso 1 2 calc R . .
H28B H -0.39511 0.29227 -0.05041 0.1029 Uiso 1 2 calc R . .
H29A H -0.65284 0.40584 -0.04141 0.0977 Uiso 1 2 calc R . .
H29B H -0.65891 0.31258 -0.03102 0.0977 Uiso 1 2 calc R . .
H30A H -0.66239 0.36959 -0.10216 0.1045 Uiso 1 2 calc R . .
H30B H -0.6595 0.27572 -0.09247 0.1045 Uiso 1 2 calc R . .
H31A H -0.93018 0.31474 -0.11196 0.1159 Uiso 1 2 calc R . .
H31B H -0.92686 0.38227 -0.08101 0.1159 Uiso 1 2 calc R . .
H31C H -0.92396 0.2883 -0.0713 0.1159 Uiso 1 2 calc R . .
H32A H 1.02724 0.64761 0.20992 0.0709 Uiso 1 2 calc R . .
H32B H 1.02716 0.61063 0.24876 0.0709 Uiso 1 2 calc R . .
H33A H 1.27033 0.5657 0.20099 0.0796 Uiso 1 2 calc R . .
H33B H 1.24781 0.52356 0.23819 0.0796 Uiso 1 2 calc R . .
H34A H 0.96868 0.48473 0.2136 0.0803 Uiso 1 2 calc R . .
H34B H 1.11592 0.43766 0.1966 0.0803 Uiso 1 2 calc R . .
H35A H 0.91628 0.48009 0.15061 0.0998 Uiso 1 2 calc R . .
H35B H 1.08868 0.52526 0.14664 0.0998 Uiso 1 2 calc R . .
H35C H 0.94149 0.57237 0.16365 0.0998 Uiso 1 2 calc R . .
H36A H 1.41847 0.70664 0.28128 0.0740 Uiso 1 2 calc R . .
H36B H 1.39817 0.61683 0.26529 0.0740 Uiso 1 2 calc R . .
H37A H 1.16874 0.59964 0.3018 0.0759 Uiso 1 2 calc R . .
H37B H 1.22369 0.68415 0.3209 0.0759 Uiso 1 2 calc R . .
H38A H 1.49451 0.6279 0.3359 0.0802 Uiso 1 2 calc R . .
H38B H 1.42716 0.54275 0.31971 0.0802 Uiso 1 2 calc R . .
H39A H 1.42828 0.54298 0.382 0.0985 Uiso 1 2 calc R . .
H39B H 1.24118 0.53494 0.36453 0.0985 Uiso 1 2 calc R . .
H39C H 1.30877 0.62015 0.38075 0.0985 Uiso 1 2 calc R . .
H40A H 1.02809 0.77748 0.23827 0.0682 Uiso 1 2 calc R . .
H40B H 1.03944 0.73713 0.27652 0.0682 Uiso 1 2 calc R . .
H41A H 1.2428 0.86433 0.25514 0.0739 Uiso 1 2 calc R . .
H41B H 1.28894 0.81657 0.29125 0.0739 Uiso 1 2 calc R . .
H42A H 1.12887 0.94325 0.29804 0.0800 Uiso 1 2 calc R . .
H42B H 0.9728 0.89673 0.2781 0.0800 Uiso 1 2 calc R . .
H43A H 0.95801 0.89402 0.33963 0.0870 Uiso 1 2 calc R . .
H43B H 1.13452 0.85016 0.34467 0.0870 Uiso 1 2 calc R . .
H43C H 0.97824 0.80364 0.32472 0.0870 Uiso 1 2 calc R . .
H44A H 1.38661 0.77141 0.22659 0.0702 Uiso 1 2 calc R . .
H44B H 1.40242 0.68121 0.21149 0.0702 Uiso 1 2 calc R . .
H45A H 1.14395 0.7888 0.18668 0.0761 Uiso 1 2 calc R . .
H45B H 1.17282 0.70018 0.1704 0.0761 Uiso 1 2 calc R . .
H46A H 1.39575 0.83455 0.1684 0.0866 Uiso 1 2 calc R . .
H46B H 1.44237 0.74522 0.15585 0.0866 Uiso 1 2 calc R . .
H47A H 1.3572 0.82273 0.10665 0.0942 Uiso 1 2 calc R . .
H47B H 1.18243 0.83934 0.12212 0.0942 Uiso 1 2 calc R . .
H47C H 1.22879 0.74982 0.10958 0.0942 Uiso 1 2 calc R . .
H51 H 0.44732 1.13942 0.32267 0.0689 Uiso 1 2 calc R . .
H54 H 0.58769 0.86372 0.32962 0.0711 Uiso 1 2 calc R . .
H57A H 0.62528 0.82104 0.39083 0.0806 Uiso 1 2 calc R . .
H57B H 0.44004 0.8162 0.37172 0.0806 Uiso 1 2 calc R . .
H58A H 0.49105 0.75981 0.43152 0.0830 Uiso 1 2 calc R . .
H58B H 0.49406 0.85185 0.44518 0.0830 Uiso 1 2 calc R . .
H59A H 0.07349 0.88314 0.42684 0.0708 Uiso 1 2 calc R . .
H59B H 0.2171 0.91977 0.40556 0.0708 Uiso 1 2 calc R . .
H60A H 0.37042 0.95375 0.46023 0.0739 Uiso 1 2 calc R . .
H60B H 0.19383 0.99839 0.45613 0.0739 Uiso 1 2 calc R . .
H61A H 0.39927 0.94311 0.52221 0.0746 Uiso 1 2 calc R . .
H61B H 0.24997 0.90946 0.54286 0.0746 Uiso 1 2 calc R . .
H62A H 0.09835 1.03342 0.52223 0.0802 Uiso 1 2 calc R . .
H62B H 0.24118 1.04471 0.5543 0.0802 Uiso 1 2 calc R . .
H63A H 0.20855 1.18709 0.52325 0.0783 Uiso 1 2 calc R . .
H63B H 0.11087 1.14725 0.48826 0.0783 Uiso 1 2 calc R . .
H64A H 0.28441 1.26244 0.47685 0.0828 Uiso 1 2 calc R . .
H64B H 0.44184 1.20698 0.48839 0.0828 Uiso 1 2 calc R . .
H65A H 0.55577 1.18955 0.43591 0.0754 Uiso 1 2 calc R . .
H65B H 0.43755 1.26302 0.4227 0.0754 Uiso 1 2 calc R . .
H66A H 0.31921 1.17893 0.37521 0.0725 Uiso 1 2 calc R . .
H66B H 0.51354 1.19392 0.37268 0.0725 Uiso 1 2 calc R . .
H67A H 0.66325 0.85259 0.1396 0.0838 Uiso 1 2 calc R . .
H67B H 0.83192 0.90474 0.14371 0.0838 Uiso 1 2 calc R . .
H68A H 0.69451 1.01347 0.11413 0.0873 Uiso 1 2 calc R . .
H68B H 0.52437 0.96362 0.11087 0.0873 Uiso 1 2 calc R . .
H69A H 0.62973 0.95971 0.05604 0.0947 Uiso 1 2 calc R . .
H69B H 0.63808 0.87006 0.07144 0.0947 Uiso 1 2 calc R . .
H70A H 0.91742 0.97679 0.07615 0.0973 Uiso 1 2 calc R . .
H70B H 0.92218 0.88436 0.0879 0.0973 Uiso 1 2 calc R . .
H71A H 0.86955 0.84209 0.02804 0.0957 Uiso 1 2 calc R . .
H71B H 0.86122 0.93444 0.01603 0.0957 Uiso 1 2 calc R . .
H72A H 1.15189 0.85814 0.04764 0.0976 Uiso 1 2 calc R . .
H72B H 1.14422 0.95091 0.03641 0.0976 Uiso 1 2 calc R . .
H73A H 1.10367 0.81794 -0.01266 0.0951 Uiso 1 2 calc R . .
H73B H 1.0964 0.91075 -0.02386 0.0951 Uiso 1 2 calc R . .
H74A H 1.38458 0.83384 0.00786 0.0977 Uiso 1 2 calc R . .
H74B H 1.3771 0.92646 -0.00359 0.0977 Uiso 1 2 calc R . .
H75A H 1.32718 0.88417 -0.06392 0.0991 Uiso 1 2 calc R . .
H75B H 1.34218 0.79202 -0.05192 0.0991 Uiso 1 2 calc R . .
H76A H 1.6092 0.90543 -0.04285 0.0963 Uiso 1 2 calc R . .
H76B H 1.62313 0.81238 -0.03221 0.0963 Uiso 1 2 calc R . .
H77A H 1.57515 0.77472 -0.09318 0.1011 Uiso 1 2 calc R . .
H77B H 1.56913 0.86833 -0.10321 0.1011 Uiso 1 2 calc R . .
H78A H 1.82672 0.81417 -0.11272 0.1164 Uiso 1 2 calc R . .
H78B H 1.85494 0.78893 -0.0719 0.1164 Uiso 1 2 calc R . .
H78C H 1.84879 0.88259 -0.08213 0.1164 Uiso 1 2 calc R . .
H79A H 1.19866 1.10653 0.25052 0.0712 Uiso 1 2 calc R . .
H79B H 1.16557 1.1453 0.21209 0.0712 Uiso 1 2 calc R . .
H80A H 0.9702 1.02035 0.23975 0.0755 Uiso 1 2 calc R . .
H80B H 0.91213 1.06515 0.20347 0.0755 Uiso 1 2 calc R . .
H81A H 1.22252 0.9829 0.21292 0.0869 Uiso 1 2 calc R . .
H81B H 1.05787 0.93698 0.19689 0.0869 Uiso 1 2 calc R . .
H82A H 1.21415 0.97647 0.15104 0.1002 Uiso 1 2 calc R . .
H82B H 1.20483 1.06915 0.16377 0.1002 Uiso 1 2 calc R . .
H82C H 1.04019 1.02289 0.14768 0.1002 Uiso 1 2 calc R . .
H83A H 0.84944 1.11478 0.27023 0.0754 Uiso 1 2 calc R . .
H83B H 0.8448 1.20521 0.28555 0.0754 Uiso 1 2 calc R . .
H84A H 1.10988 1.09682 0.30547 0.0745 Uiso 1 2 calc R . .
H84B H 1.08337 1.18417 0.32322 0.0745 Uiso 1 2 calc R . .
H85A H 0.82651 1.13627 0.34234 0.0813 Uiso 1 2 calc R . .
H85B H 0.86596 1.04843 0.32695 0.0813 Uiso 1 2 calc R . .
H86A H 0.92842 1.05266 0.38845 0.0826 Uiso 1 2 calc R . .
H86B H 1.05532 1.12599 0.38501 0.0826 Uiso 1 2 calc R . .
H86C H 1.09536 1.03808 0.36955 0.0826 Uiso 1 2 calc R . .
H87A H 1.21855 1.23495 0.27804 0.0700 Uiso 1 2 calc R . .
H87B H 1.19572 1.2726 0.23922 0.0700 Uiso 1 2 calc R . .
H88A H 0.9797 1.31725 0.29209 0.0811 Uiso 1 2 calc R . .
H88B H 0.99928 1.36331 0.25571 0.0811 Uiso 1 2 calc R . .
H89A H 1.28563 1.39635 0.27883 0.0821 Uiso 1 2 calc R . .
H89B H 1.14656 1.44257 0.29878 0.0821 Uiso 1 2 calc R . .
H90A H 1.35467 1.39479 0.34043 0.0849 Uiso 1 2 calc R . .
H90B H 1.32181 1.30398 0.32599 0.0849 Uiso 1 2 calc R . .
H90C H 1.18296 1.35055 0.34599 0.0849 Uiso 1 2 calc R . .
H91A H 0.78945 1.18009 0.21582 0.0707 Uiso 1 2 calc R . .
H91B H 0.82405 1.27032 0.23047 0.0707 Uiso 1 2 calc R . .
H92A H 1.02801 1.28491 0.18858 0.0768 Uiso 1 2 calc R . .
H92B H 0.97685 1.19672 0.17266 0.0768 Uiso 1 2 calc R . .
H93A H 0.76051 1.33374 0.17322 0.0837 Uiso 1 2 calc R . .
H93B H 0.69567 1.24495 0.16125 0.0837 Uiso 1 2 calc R . .
H94A H 0.73809 1.32147 0.11058 0.0906 Uiso 1 2 calc R . .
H94B H 0.86378 1.24667 0.11285 0.0906 Uiso 1 2 calc R . .
H94C H 0.92849 1.33549 0.12481 0.0906 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.284(9) yes . .
O2 C9 1.240(8) yes . .
O3 C6 1.378(8) yes . .
O3 C10 1.463(8) yes . .
O4 C11 1.402(8) yes . .
O4 C12 1.434(8) yes . .
O5 C13 1.426(7) yes . .
O5 C14 1.438(8) yes . .
O6 C15 1.418(8) yes . .
O6 C16 1.434(8) yes . .
O7 C17 1.441(7) yes . .
O7 C18 1.426(8) yes . .
O8 C5 1.385(8) yes . .
O8 C19 1.464(8) yes . .
O9 C49 1.308(9) yes . .
O10 C56 1.241(9) yes . .
O11 C53 1.368(8) yes . .
O11 C57 1.448(8) yes . .
O12 C58 1.432(8) yes . .
O12 C59 1.433(7) yes . .
O13 C60 1.436(8) yes . .
O13 C61 1.424(7) yes . .
O14 C62 1.429(8) yes . .
O14 C63 1.433(8) yes . .
O15 C64 1.439(8) yes . .
O15 C65 1.424(8) yes . .
O16 C52 1.375(8) yes . .
O16 C66 1.433(7) yes . .
N1 C1 1.297(9) yes . .
N1 C8 1.346(8) yes . .
N2 C2 1.338(9) yes . .
N2 C3 1.359(9) yes . .
N3 C9 1.350(9) yes . .
N3 C20 1.457(8) yes . .
N4 C32 1.527(7) yes . .
N4 C36 1.504(7) yes . .
N4 C40 1.534(8) yes . .
N4 C44 1.517(8) yes . .
N5 C48 1.337(9) yes . .
N5 C55 1.372(9) yes . .
N6 C49 1.332(10) yes . .
N6 C50 1.368(9) yes . .
N7 C56 1.358(9) yes . .
N7 C67 1.468(9) yes . .
N8 C79 1.523(8) yes . .
N8 C83 1.511(8) yes . .
N8 C87 1.531(8) yes . .
N8 C91 1.534(7) yes . .
C1 C2 1.480(10) yes . .
C1 C9 1.489(9) yes . .
C3 C4 1.414(9) yes . .
C3 C8 1.404(9) yes . .
C4 C5 1.354(10) yes . .
C5 C6 1.450(10) yes . .
C6 C7 1.327(9) yes . .
C7 C8 1.422(10) yes . .
C10 C11 1.496(9) yes . .
C12 C13 1.518(9) yes . .
C14 C15 1.514(9) yes . .
C16 C17 1.504(9) yes . .
C18 C19 1.458(10) yes . .
C20 C21 1.524(10) yes . .
C21 C22 1.508(10) yes . .
C22 C23 1.521(10) yes . .
C23 C24 1.491(10) yes . .
C24 C25 1.531(11) yes . .
C25 C26 1.517(10) yes . .
C26 C27 1.499(11) yes . .
C27 C28 1.522(10) yes . .
C28 C29 1.512(11) yes . .
C29 C30 1.525(10) yes . .
C30 C31 1.513(11) yes . .
C32 C33 1.538(9) yes . .
C33 C34 1.519(9) yes . .
C34 C35 1.546(10) yes . .
C36 C37 1.513(9) yes . .
C37 C38 1.517(9) yes . .
C38 C39 1.523(9) yes . .
C40 C41 1.499(8) yes . .
C41 C42 1.561(9) yes . .
C42 C43 1.508(9) yes . .
C44 C45 1.508(8) yes . .
C45 C46 1.519(10) yes . .
C46 C47 1.500(9) yes . .
C48 C49 1.467(11) yes . .
C48 C56 1.467(10) yes . .
C50 C51 1.388(9) yes . .
C50 C55 1.433(10) yes . .
C51 C52 1.365(9) yes . .
C52 C53 1.444(9) yes . .
C53 C54 1.355(9) yes . .
C54 C55 1.406(10) yes . .
C57 C58 1.483(9) yes . .
C59 C60 1.502(8) yes . .
C61 C62 1.523(9) yes . .
C63 C64 1.492(10) yes . .
C65 C66 1.494(8) yes . .
C67 C68 1.510(9) yes . .
C68 C69 1.518(10) yes . .
C69 C70 1.519(11) yes . .
C70 C71 1.516(10) yes . .
C71 C72 1.509(11) yes . .
C72 C73 1.515(10) yes . .
C73 C74 1.500(11) yes . .
C74 C75 1.513(10) yes . .
C75 C76 1.516(11) yes . .
C76 C77 1.513(10) yes . .
C77 C78 1.495(11) yes . .
C79 C80 1.529(8) yes . .
C80 C81 1.519(9) yes . .
C81 C82 1.508(10) yes . .
C83 C84 1.517(8) yes . .
C84 C85 1.516(9) yes . .
C85 C86 1.508(9) yes . .
C87 C88 1.525(9) yes . .
C88 C89 1.554(9) yes . .
C89 C90 1.518(9) yes . .
C91 C92 1.517(9) yes . .
C92 C93 1.515(9) yes . .
C93 C94 1.528(10) yes . .
N3 H3 0.880 no . .
N7 H7 0.880 no . .
C4 H4 0.950 no . .
C7 H7A 0.950 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 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 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C51 H51 0.950 no . .
C54 H54 0.950 no . .
C57 H57A 0.990 no . .
C57 H57B 0.990 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 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 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.990 no . .
C64 H64B 0.990 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .
C67 H67A 0.990 no . .
C67 H67B 0.990 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C70 H70A 0.990 no . .
C70 H70B 0.990 no . .
C71 H71A 0.990 no . .
C71 H71B 0.990 no . .
C72 H72A 0.990 no . .
C72 H72B 0.990 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75A 0.990 no . .
C75 H75B 0.990 no . .
C76 H76A 0.990 no . .
C76 H76B 0.990 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.990 no . .
C80 H80B 0.990 no . .
C81 H81A 0.990 no . .
C81 H81B 0.990 no . .
C82 H82A 0.980 no . .
C82 H82B 0.980 no . .
C82 H82C 0.980 no . .
C83 H83A 0.990 no . .
C83 H83B 0.990 no . .
C84 H84A 0.990 no . .
C84 H84B 0.990 no . .
C85 H85A 0.990 no . .
C85 H85B 0.990 no . .
C86 H86A 0.980 no . .
C86 H86B 0.980 no . .
C86 H86C 0.980 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88A 0.990 no . .
C88 H88B 0.990 no . .
C89 H89A 0.990 no . .
C89 H89B 0.990 no . .
C90 H90A 0.980 no . .
C90 H90B 0.980 no . .
C90 H90C 0.980 no . .
C91 H91A 0.990 no . .
C91 H91B 0.990 no . .
C92 H92A 0.990 no . .
C92 H92B 0.990 no . .
C93 H93A 0.990 no . .
C93 H93B 0.990 no . .
C94 H94A 0.980 no . .
C94 H94B 0.980 no . .
C94 H94C 0.980 no . .

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
C6 O3 C10 114.1(5) yes . . .
C11 O4 C12 111.9(5) yes . . .
C13 O5 C14 113.0(5) yes . . .
C15 O6 C16 114.3(5) yes . . .
C17 O7 C18 115.3(5) yes . . .
C5 O8 C19 116.8(5) yes . . .
C53 O11 C57 115.6(5) yes . . .
C58 O12 C59 114.5(5) yes . . .
C60 O13 C61 114.4(4) yes . . .
C62 O14 C63 113.0(5) yes . . .
C64 O15 C65 110.3(4) yes . . .
C52 O16 C66 116.4(5) yes . . .
C1 N1 C8 118.4(6) yes . . .
C2 N2 C3 119.7(6) yes . . .
C9 N3 C20 123.5(6) yes . . .
C32 N4 C36 111.3(5) yes . . .
C32 N4 C40 105.7(4) yes . . .
C32 N4 C44 111.0(4) yes . . .
C36 N4 C40 111.0(4) yes . . .
C36 N4 C44 106.4(4) yes . . .
C40 N4 C44 111.5(4) yes . . .
C48 N5 C55 117.7(6) yes . . .
C49 N6 C50 120.0(6) yes . . .
C56 N7 C67 123.4(6) yes . . .
C79 N8 C83 111.8(5) yes . . .
C79 N8 C87 105.3(4) yes . . .
C79 N8 C91 111.0(4) yes . . .
C83 N8 C87 111.4(4) yes . . .
C83 N8 C91 106.5(4) yes . . .
C87 N8 C91 111.0(4) yes . . .
N1 C1 C2 123.4(6) yes . . .
N1 C1 C9 114.6(6) yes . . .
C2 C1 C9 122.0(6) yes . . .
O1 C2 N2 121.8(6) yes . . .
O1 C2 C1 121.7(6) yes . . .
N2 C2 C1 116.5(6) yes . . .
N2 C3 C4 119.6(6) yes . . .
N2 C3 C8 121.4(6) yes . . .
C4 C3 C8 119.0(6) yes . . .
C3 C4 C5 120.2(6) yes . . .
O8 C5 C4 124.1(6) yes . . .
O8 C5 C6 114.7(6) yes . . .
C4 C5 C6 121.1(6) yes . . .
O3 C6 C5 114.3(5) yes . . .
O3 C6 C7 127.4(6) yes . . .
C5 C6 C7 118.4(6) yes . . .
C6 C7 C8 122.3(6) yes . . .
N1 C8 C3 120.4(6) yes . . .
N1 C8 C7 120.5(6) yes . . .
C3 C8 C7 119.0(6) yes . . .
O2 C9 N3 122.6(6) yes . . .
O2 C9 C1 120.7(6) yes . . .
N3 C9 C1 116.6(6) yes . . .
O3 C10 C11 109.0(5) yes . . .
O4 C11 C10 108.6(5) yes . . .
O4 C12 C13 108.2(5) yes . . .
O5 C13 C12 106.2(5) yes . . .
O5 C14 C15 109.2(5) yes . . .
O6 C15 C14 112.3(5) yes . . .
O6 C16 C17 108.8(5) yes . . .
O7 C17 C16 113.8(5) yes . . .
O7 C18 C19 114.0(6) yes . . .
O8 C19 C18 108.5(5) yes . . .
N3 C20 C21 109.0(6) yes . . .
C20 C21 C22 113.9(6) yes . . .
C21 C22 C23 115.3(6) yes . . .
C22 C23 C24 115.4(6) yes . . .
C23 C24 C25 113.9(6) yes . . .
C24 C25 C26 114.3(6) yes . . .
C25 C26 C27 113.7(6) yes . . .
C26 C27 C28 114.8(6) yes . . .
C27 C28 C29 115.5(6) yes . . .
C28 C29 C30 114.7(6) yes . . .
C29 C30 C31 113.8(6) yes . . .
N4 C32 C33 113.9(5) yes . . .
C32 C33 C34 110.3(5) yes . . .
C33 C34 C35 112.5(5) yes . . .
N4 C36 C37 117.1(5) yes . . .
C36 C37 C38 110.1(5) yes . . .
C37 C38 C39 113.9(5) yes . . .
N4 C40 C41 115.3(5) yes . . .
C40 C41 C42 110.9(5) yes . . .
C41 C42 C43 113.5(5) yes . . .
N4 C44 C45 116.3(5) yes . . .
C44 C45 C46 110.0(5) yes . . .
C45 C46 C47 114.2(6) yes . . .
N5 C48 C49 123.4(6) yes . . .
N5 C48 C56 113.7(6) yes . . .
C49 C48 C56 122.9(6) yes . . .
O9 C49 N6 120.9(7) yes . . .
O9 C49 C48 121.3(7) yes . . .
N6 C49 C48 117.8(7) yes . . .
N6 C50 C51 120.2(6) yes . . .
N6 C50 C55 121.5(6) yes . . .
C51 C50 C55 118.3(6) yes . . .
C50 C51 C52 120.7(6) yes . . .
O16 C52 C51 124.4(6) yes . . .
O16 C52 C53 114.4(6) yes . . .
C51 C52 C53 121.2(6) yes . . .
O11 C53 C52 114.5(5) yes . . .
O11 C53 C54 126.8(6) yes . . .
C52 C53 C54 118.6(6) yes . . .
C53 C54 C55 120.7(6) yes . . .
N5 C55 C50 119.5(6) yes . . .
N5 C55 C54 120.0(6) yes . . .
C50 C55 C54 120.3(6) yes . . .
O10 C56 N7 122.4(7) yes . . .
O10 C56 C48 121.5(7) yes . . .
N7 C56 C48 116.2(6) yes . . .
O11 C57 C58 108.7(5) yes . . .
O12 C58 C57 115.6(5) yes . . .
O12 C59 C60 116.8(5) yes . . .
O13 C60 C59 108.5(5) yes . . .
O13 C61 C62 113.4(5) yes . . .
O14 C62 C61 108.8(5) yes . . .
O14 C63 C64 107.2(5) yes . . .
O15 C64 C63 110.2(5) yes . . .
O15 C65 C66 108.9(5) yes . . .
O16 C66 C65 110.7(5) yes . . .
N7 C67 C68 108.0(5) yes . . .
C67 C68 C69 115.3(6) yes . . .
C68 C69 C70 113.2(6) yes . . .
C69 C70 C71 115.5(6) yes . . .
C70 C71 C72 114.0(6) yes . . .
C71 C72 C73 115.4(6) yes . . .
C72 C73 C74 115.3(6) yes . . .
C73 C74 C75 115.6(6) yes . . .
C74 C75 C76 114.9(6) yes . . .
C75 C76 C77 115.4(6) yes . . .
C76 C77 C78 114.5(6) yes . . .
N8 C79 C80 114.9(5) yes . . .
C79 C80 C81 111.2(5) yes . . .
C80 C81 C82 114.8(6) yes . . .
N8 C83 C84 117.3(5) yes . . .
C83 C84 C85 110.3(5) yes . . .
C84 C85 C86 114.9(5) yes . . .
N8 C87 C88 114.3(5) yes . . .
C87 C88 C89 111.3(5) yes . . .
C88 C89 C90 114.2(5) yes . . .
N8 C91 C92 115.9(5) yes . . .
C91 C92 C93 108.7(5) yes . . .
C92 C93 C94 112.5(5) yes . . .
C9 N3 H3 118.279 no . . .
C20 N3 H3 118.263 no . . .
C56 N7 H7 118.299 no . . .
C67 N7 H7 118.289 no . . .
C3 C4 H4 119.920 no . . .
C5 C4 H4 119.922 no . . .
C6 C7 H7A 118.891 no . . .
C8 C7 H7A 118.855 no . . .
O3 C10 H10A 109.881 no . . .
O3 C10 H10B 109.875 no . . .
C11 C10 H10A 109.889 no . . .
C11 C10 H10B 109.861 no . . .
H10A C10 H10B 108.300 no . . .
O4 C11 H11A 109.983 no . . .
O4 C11 H11B 109.990 no . . .
C10 C11 H11A 109.947 no . . .
C10 C11 H11B 109.954 no . . .
H11A C11 H11B 108.351 no . . .
O4 C12 H12A 110.041 no . . .
O4 C12 H12B 110.050 no . . .
C13 C12 H12A 110.057 no . . .
C13 C12 H12B 110.050 no . . .
H12A C12 H12B 108.395 no . . .
O5 C13 H13A 110.511 no . . .
O5 C13 H13B 110.504 no . . .
C12 C13 H13A 110.511 no . . .
C12 C13 H13B 110.492 no . . .
H13A C13 H13B 108.667 no . . .
O5 C14 H14A 109.824 no . . .
O5 C14 H14B 109.817 no . . .
C15 C14 H14A 109.847 no . . .
C15 C14 H14B 109.831 no . . .
H14A C14 H14B 108.284 no . . .
O6 C15 H15A 109.157 no . . .
O6 C15 H15B 109.148 no . . .
C14 C15 H15A 109.136 no . . .
C14 C15 H15B 109.150 no . . .
H15A C15 H15B 107.879 no . . .
O6 C16 H16A 109.927 no . . .
O6 C16 H16B 109.921 no . . .
C17 C16 H16A 109.934 no . . .
C17 C16 H16B 109.945 no . . .
H16A C16 H16B 108.327 no . . .
O7 C17 H17A 108.793 no . . .
O7 C17 H17B 108.792 no . . .
C16 C17 H17A 108.784 no . . .
C16 C17 H17B 108.786 no . . .
H17A C17 H17B 107.670 no . . .
O7 C18 H18A 108.749 no . . .
O7 C18 H18B 108.746 no . . .
C19 C18 H18A 108.761 no . . .
C19 C18 H18B 108.742 no . . .
H18A C18 H18B 107.644 no . . .
O8 C19 H19A 110.001 no . . .
O8 C19 H19B 110.000 no . . .
C18 C19 H19A 109.993 no . . .
C18 C19 H19B 110.004 no . . .
H19A C19 H19B 108.370 no . . .
N3 C20 H20A 109.878 no . . .
N3 C20 H20B 109.885 no . . .
C21 C20 H20A 109.889 no . . .
C21 C20 H20B 109.891 no . . .
H20A C20 H20B 108.305 no . . .
C20 C21 H21A 108.780 no . . .
C20 C21 H21B 108.781 no . . .
C22 C21 H21A 108.768 no . . .
C22 C21 H21B 108.759 no . . .
H21A C21 H21B 107.662 no . . .
C21 C22 H22A 108.458 no . . .
C21 C22 H22B 108.456 no . . .
C23 C22 H22A 108.439 no . . .
C23 C22 H22B 108.449 no . . .
H22A C22 H22B 107.464 no . . .
C22 C23 H23A 108.439 no . . .
C22 C23 H23B 108.431 no . . .
C24 C23 H23A 108.447 no . . .
C24 C23 H23B 108.428 no . . .
H23A C23 H23B 107.480 no . . .
C23 C24 H24A 108.763 no . . .
C23 C24 H24B 108.780 no . . .
C25 C24 H24A 108.773 no . . .
C25 C24 H24B 108.782 no . . .
H24A C24 H24B 107.671 no . . .
C24 C25 H25A 108.681 no . . .
C24 C25 H25B 108.669 no . . .
C26 C25 H25A 108.672 no . . .
C26 C25 H25B 108.664 no . . .
H25A C25 H25B 107.623 no . . .
C25 C26 H26A 108.836 no . . .
C25 C26 H26B 108.818 no . . .
C27 C26 H26A 108.834 no . . .
C27 C26 H26B 108.823 no . . .
H26A C26 H26B 107.699 no . . .
C26 C27 H27A 108.553 no . . .
C26 C27 H27B 108.557 no . . .
C28 C27 H27A 108.560 no . . .
C28 C27 H27B 108.576 no . . .
H27A C27 H27B 107.539 no . . .
C27 C28 H28A 108.411 no . . .
C27 C28 H28B 108.412 no . . .
C29 C28 H28A 108.409 no . . .
C29 C28 H28B 108.414 no . . .
H28A C28 H28B 107.470 no . . .
C28 C29 H29A 108.596 no . . .
C28 C29 H29B 108.588 no . . .
C30 C29 H29A 108.601 no . . .
C30 C29 H29B 108.603 no . . .
H29A C29 H29B 107.546 no . . .
C29 C30 H30A 108.789 no . . .
C29 C30 H30B 108.784 no . . .
C31 C30 H30A 108.791 no . . .
C31 C30 H30B 108.787 no . . .
H30A C30 H30B 107.667 no . . .
C30 C31 H31A 109.471 no . . .
C30 C31 H31B 109.474 no . . .
C30 C31 H31C 109.475 no . . .
H31A C31 H31B 109.463 no . . .
H31A C31 H31C 109.464 no . . .
H31B C31 H31C 109.481 no . . .
N4 C32 H32A 108.776 no . . .
N4 C32 H32B 108.794 no . . .
C33 C32 H32A 108.771 no . . .
C33 C32 H32B 108.800 no . . .
H32A C32 H32B 107.670 no . . .
C32 C33 H33A 109.599 no . . .
C32 C33 H33B 109.581 no . . .
C34 C33 H33A 109.623 no . . .
C34 C33 H33B 109.611 no . . .
H33A C33 H33B 108.132 no . . .
C33 C34 H34A 109.107 no . . .
C33 C34 H34B 109.091 no . . .
C35 C34 H34A 109.091 no . . .
C35 C34 H34B 109.085 no . . .
H34A C34 H34B 107.838 no . . .
C34 C35 H35A 109.468 no . . .
C34 C35 H35B 109.472 no . . .
C34 C35 H35C 109.454 no . . .
H35A C35 H35B 109.479 no . . .
H35A C35 H35C 109.478 no . . .
H35B C35 H35C 109.476 no . . .
N4 C36 H36A 108.012 no . . .
N4 C36 H36B 108.010 no . . .
C37 C36 H36A 108.027 no . . .
C37 C36 H36B 108.029 no . . .
H36A C36 H36B 107.253 no . . .
C36 C37 H37A 109.651 no . . .
C36 C37 H37B 109.650 no . . .
C38 C37 H37A 109.640 no . . .
C38 C37 H37B 109.635 no . . .
H37A C37 H37B 108.154 no . . .
C37 C38 H38A 108.773 no . . .
C37 C38 H38B 108.760 no . . .
C39 C38 H38A 108.784 no . . .
C39 C38 H38B 108.785 no . . .
H38A C38 H38B 107.662 no . . .
C38 C39 H39A 109.469 no . . .
C38 C39 H39B 109.465 no . . .
C38 C39 H39C 109.474 no . . .
H39A C39 H39B 109.471 no . . .
H39A C39 H39C 109.470 no . . .
H39B C39 H39C 109.478 no . . .
N4 C40 H40A 108.434 no . . .
N4 C40 H40B 108.445 no . . .
C41 C40 H40A 108.441 no . . .
C41 C40 H40B 108.449 no . . .
H40A C40 H40B 107.476 no . . .
C40 C41 H41A 109.455 no . . .
C40 C41 H41B 109.463 no . . .
C42 C41 H41A 109.471 no . . .
C42 C41 H41B 109.471 no . . .
H41A C41 H41B 108.055 no . . .
C41 C42 H42A 108.872 no . . .
C41 C42 H42B 108.870 no . . .
C43 C42 H42A 108.853 no . . .
C43 C42 H42B 108.868 no . . .
H42A C42 H42B 107.714 no . . .
C42 C43 H43A 109.459 no . . .
C42 C43 H43B 109.470 no . . .
C42 C43 H43C 109.468 no . . .
H43A C43 H43B 109.484 no . . .
H43A C43 H43C 109.470 no . . .
H43B C43 H43C 109.476 no . . .
N4 C44 H44A 108.196 no . . .
N4 C44 H44B 108.202 no . . .
C45 C44 H44A 108.220 no . . .
C45 C44 H44B 108.209 no . . .
H44A C44 H44B 107.356 no . . .
C44 C45 H45A 109.643 no . . .
C44 C45 H45B 109.649 no . . .
C46 C45 H45A 109.655 no . . .
C46 C45 H45B 109.660 no . . .
H45A C45 H45B 108.166 no . . .
C45 C46 H46A 108.695 no . . .
C45 C46 H46B 108.701 no . . .
C47 C46 H46A 108.733 no . . .
C47 C46 H46B 108.719 no . . .
H46A C46 H46B 107.627 no . . .
C46 C47 H47A 109.477 no . . .
C46 C47 H47B 109.485 no . . .
C46 C47 H47C 109.483 no . . .
H47A C47 H47B 109.461 no . . .
H47A C47 H47C 109.455 no . . .
H47B C47 H47C 109.466 no . . .
C50 C51 H51 119.643 no . . .
C52 C51 H51 119.683 no . . .
C53 C54 H54 119.631 no . . .
C55 C54 H54 119.642 no . . .
O11 C57 H57A 109.942 no . . .
O11 C57 H57B 109.941 no . . .
C58 C57 H57A 109.951 no . . .
C58 C57 H57B 109.940 no . . .
H57A C57 H57B 108.336 no . . .
O12 C58 H58A 108.388 no . . .
O12 C58 H58B 108.377 no . . .
C57 C58 H58A 108.399 no . . .
C57 C58 H58B 108.382 no . . .
H58A C58 H58B 107.438 no . . .
O12 C59 H59A 108.088 no . . .
O12 C59 H59B 108.085 no . . .
C60 C59 H59A 108.101 no . . .
C60 C59 H59B 108.103 no . . .
H59A C59 H59B 107.290 no . . .
O13 C60 H60A 110.001 no . . .
O13 C60 H60B 109.990 no . . .
C59 C60 H60A 109.989 no . . .
C59 C60 H60B 109.992 no . . .
H60A C60 H60B 108.364 no . . .
O13 C61 H61A 108.891 no . . .
O13 C61 H61B 108.903 no . . .
C62 C61 H61A 108.904 no . . .
C62 C61 H61B 108.898 no . . .
H61A C61 H61B 107.728 no . . .
O14 C62 H62A 109.944 no . . .
O14 C62 H62B 109.937 no . . .
C61 C62 H62A 109.931 no . . .
C61 C62 H62B 109.934 no . . .
H62A C62 H62B 108.327 no . . .
O14 C63 H63A 110.275 no . . .
O14 C63 H63B 110.279 no . . .
C64 C63 H63A 110.288 no . . .
C64 C63 H63B 110.263 no . . .
H63A C63 H63B 108.548 no . . .
O15 C64 H64A 109.618 no . . .
O15 C64 H64B 109.623 no . . .
C63 C64 H64A 109.603 no . . .
C63 C64 H64B 109.603 no . . .
H64A C64 H64B 108.131 no . . .
O15 C65 H65A 109.902 no . . .
O15 C65 H65B 109.899 no . . .
C66 C65 H65A 109.906 no . . .
C66 C65 H65B 109.901 no . . .
H65A C65 H65B 108.311 no . . .
O16 C66 H66A 109.514 no . . .
O16 C66 H66B 109.511 no . . .
C65 C66 H66A 109.510 no . . .
C65 C66 H66B 109.516 no . . .
H66A C66 H66B 108.073 no . . .
N7 C67 H67A 110.110 no . . .
N7 C67 H67B 110.111 no . . .
C68 C67 H67A 110.098 no . . .
C68 C67 H67B 110.105 no . . .
H67A C67 H67B 108.429 no . . .
C67 C68 H68A 108.449 no . . .
C67 C68 H68B 108.458 no . . .
C69 C68 H68A 108.431 no . . .
C69 C68 H68B 108.430 no . . .
H68A C68 H68B 107.476 no . . .
C68 C69 H69A 108.927 no . . .
C68 C69 H69B 108.929 no . . .
C70 C69 H69A 108.959 no . . .
C70 C69 H69B 108.937 no . . .
H69A C69 H69B 107.758 no . . .
C69 C70 H70A 108.408 no . . .
C69 C70 H70B 108.424 no . . .
C71 C70 H70A 108.392 no . . .
C71 C70 H70B 108.418 no . . .
H70A C70 H70B 107.473 no . . .
C70 C71 H71A 108.743 no . . .
C70 C71 H71B 108.774 no . . .
C72 C71 H71A 108.758 no . . .
C72 C71 H71B 108.758 no . . .
H71A C71 H71B 107.654 no . . .
C71 C72 H72A 108.419 no . . .
C71 C72 H72B 108.422 no . . .
C73 C72 H72A 108.422 no . . .
C73 C72 H72B 108.415 no . . .
H72A C72 H72B 107.470 no . . .
C72 C73 H73A 108.449 no . . .
C72 C73 H73B 108.455 no . . .
C74 C73 H73A 108.458 no . . .
C74 C73 H73B 108.462 no . . .
H73A C73 H73B 107.496 no . . .
C73 C74 H74A 108.377 no . . .
C73 C74 H74B 108.382 no . . .
C75 C74 H74A 108.391 no . . .
C75 C74 H74B 108.382 no . . .
H74A C74 H74B 107.450 no . . .
C74 C75 H75A 108.537 no . . .
C74 C75 H75B 108.543 no . . .
C76 C75 H75A 108.545 no . . .
C76 C75 H75B 108.540 no . . .
H75A C75 H75B 107.532 no . . .
C75 C76 H76A 108.419 no . . .
C75 C76 H76B 108.418 no . . .
C77 C76 H76A 108.423 no . . .
C77 C76 H76B 108.434 no . . .
H76A C76 H76B 107.469 no . . .
C76 C77 H77A 108.646 no . . .
C76 C77 H77B 108.631 no . . .
C78 C77 H77A 108.642 no . . .
C78 C77 H77B 108.642 no . . .
H77A C77 H77B 107.597 no . . .
C77 C78 H78A 109.476 no . . .
C77 C78 H78B 109.462 no . . .
C77 C78 H78C 109.472 no . . .
H78A C78 H78B 109.484 no . . .
H78A C78 H78C 109.468 no . . .
H78B C78 H78C 109.466 no . . .
N8 C79 H79A 108.545 no . . .
N8 C79 H79B 108.538 no . . .
C80 C79 H79A 108.541 no . . .
C80 C79 H79B 108.531 no . . .
H79A C79 H79B 107.534 no . . .
C79 C80 H80A 109.412 no . . .
C79 C80 H80B 109.402 no . . .
C81 C80 H80A 109.399 no . . .
C81 C80 H80B 109.400 no . . .
H80A C80 H80B 108.012 no . . .
C80 C81 H81A 108.560 no . . .
C80 C81 H81B 108.554 no . . .
C82 C81 H81A 108.556 no . . .
C82 C81 H81B 108.580 no . . .
H81A C81 H81B 107.536 no . . .
C81 C82 H82A 109.470 no . . .
C81 C82 H82B 109.474 no . . .
C81 C82 H82C 109.476 no . . .
H82A C82 H82B 109.470 no . . .
H82A C82 H82C 109.460 no . . .
H82B C82 H82C 109.478 no . . .
N8 C83 H83A 107.989 no . . .
N8 C83 H83B 107.980 no . . .
C84 C83 H83A 107.973 no . . .
C84 C83 H83B 107.975 no . . .
H83A C83 H83B 107.231 no . . .
C83 C84 H84A 109.589 no . . .
C83 C84 H84B 109.596 no . . .
C85 C84 H84A 109.603 no . . .
C85 C84 H84B 109.604 no . . .
H84A C84 H84B 108.133 no . . .
C84 C85 H85A 108.534 no . . .
C84 C85 H85B 108.550 no . . .
C86 C85 H85A 108.544 no . . .
C86 C85 H85B 108.537 no . . .
H85A C85 H85B 107.534 no . . .
C85 C86 H86A 109.479 no . . .
C85 C86 H86B 109.473 no . . .
C85 C86 H86C 109.476 no . . .
H86A C86 H86B 109.473 no . . .
H86A C86 H86C 109.460 no . . .
H86B C86 H86C 109.466 no . . .
N8 C87 H87A 108.684 no . . .
N8 C87 H87B 108.676 no . . .
C88 C87 H87A 108.690 no . . .
C88 C87 H87B 108.681 no . . .
H87A C87 H87B 107.613 no . . .
C87 C88 H88A 109.366 no . . .
C87 C88 H88B 109.368 no . . .
C89 C88 H88A 109.374 no . . .
C89 C88 H88B 109.363 no . . .
H88A C88 H88B 107.996 no . . .
C88 C89 H89A 108.706 no . . .
C88 C89 H89B 108.698 no . . .
C90 C89 H89A 108.694 no . . .
C90 C89 H89B 108.703 no . . .
H89A C89 H89B 107.619 no . . .
C89 C90 H90A 109.482 no . . .
C89 C90 H90B 109.483 no . . .
C89 C90 H90C 109.475 no . . .
H90A C90 H90B 109.468 no . . .
H90A C90 H90C 109.452 no . . .
H90B C90 H90C 109.467 no . . .
N8 C91 H91A 108.317 no . . .
N8 C91 H91B 108.315 no . . .
C92 C91 H91A 108.295 no . . .
C92 C91 H91B 108.299 no . . .
H91A C91 H91B 107.414 no . . .
C91 C92 H92A 109.950 no . . .
C91 C92 H92B 109.943 no . . .
C93 C92 H92A 109.931 no . . .
C93 C92 H92B 109.934 no . . .
H92A C92 H92B 108.329 no . . .
C92 C93 H93A 109.091 no . . .
C92 C93 H93B 109.092 no . . .
C94 C93 H93A 109.099 no . . .
C94 C93 H93B 109.106 no . . .
H93A C93 H93B 107.836 no . . .
C93 C94 H94A 109.456 no . . .
C93 C94 H94B 109.461 no . . .
C93 C94 H94C 109.470 no . . .
H94A C94 H94B 109.494 no . . .
H94A C94 H94C 109.472 no . . .
H94B C94 H94C 109.475 no . . .

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
C6 O3 C10 C11 178.0(4) no . . . .
C10 O3 C6 C5 -179.6(4) no . . . .
C10 O3 C6 C7 -0.4(8) no . . . .
C11 O4 C12 C13 173.8(4) no . . . .
C12 O4 C11 C10 173.7(4) no . . . .
C13 O5 C14 C15 -164.6(4) no . . . .
C14 O5 C13 C12 174.3(4) no . . . .
C15 O6 C16 C17 -171.4(4) no . . . .
C16 O6 C15 C14 -66.2(6) no . . . .
C17 O7 C18 C19 67.1(6) no . . . .
C18 O7 C17 C16 74.1(6) no . . . .
C5 O8 C19 C18 157.1(5) no . . . .
C19 O8 C5 C4 11.7(8) no . . . .
C19 O8 C5 C6 -165.1(5) no . . . .
C53 O11 C57 C58 -164.2(4) no . . . .
C57 O11 C53 C52 169.3(4) no . . . .
C57 O11 C53 C54 -10.5(8) no . . . .
C58 O12 C59 C60 -59.8(6) no . . . .
C59 O12 C58 C57 -72.7(6) no . . . .
C60 O13 C61 C62 64.9(6) no . . . .
C61 O13 C60 C59 167.7(4) no . . . .
C62 O14 C63 C64 -178.9(4) no . . . .
C63 O14 C62 C61 157.7(4) no . . . .
C64 O15 C65 C66 -178.4(4) no . . . .
C65 O15 C64 C63 -164.7(4) no . . . .
C52 O16 C66 C65 -167.0(4) no . . . .
C66 O16 C52 C51 -1.3(7) no . . . .
C66 O16 C52 C53 177.2(4) no . . . .
C1 N1 C8 C3 3.0(9) no . . . .
C1 N1 C8 C7 -178.9(5) no . . . .
C8 N1 C1 C2 -1.3(9) no . . . .
C8 N1 C1 C9 179.8(5) no . . . .
C2 N2 C3 C4 -178.6(5) no . . . .
C2 N2 C3 C8 -1.4(9) no . . . .
C3 N2 C2 O1 -179.0(5) no . . . .
C3 N2 C2 C1 3.0(8) no . . . .
C9 N3 C20 C21 -170.9(5) no . . . .
C20 N3 C9 O2 -6.6(10) no . . . .
C20 N3 C9 C1 177.7(5) no . . . .
C32 N4 C36 C37 -64.7(6) no . . . .
C36 N4 C32 C33 -55.4(6) no . . . .
C32 N4 C40 C41 -179.7(4) no . . . .
C40 N4 C32 C33 -176.1(4) no . . . .
C32 N4 C44 C45 51.4(6) no . . . .
C44 N4 C32 C33 62.9(6) no . . . .
C36 N4 C40 C41 59.5(6) no . . . .
C40 N4 C36 C37 52.8(6) no . . . .
C36 N4 C44 C45 172.7(4) no . . . .
C44 N4 C36 C37 174.2(4) no . . . .
C40 N4 C44 C45 -66.1(6) no . . . .
C44 N4 C40 C41 -59.0(6) no . . . .
C48 N5 C55 C50 -3.5(8) no . . . .
C48 N5 C55 C54 -179.5(5) no . . . .
C55 N5 C48 C49 0.6(8) no . . . .
C55 N5 C48 C56 178.7(4) no . . . .
C49 N6 C50 C51 177.4(5) no . . . .
C49 N6 C50 C55 -2.1(8) no . . . .
C50 N6 C49 O9 -179.8(5) no . . . .
C50 N6 C49 C48 -1.0(8) no . . . .
C56 N7 C67 C68 172.2(5) no . . . .
C67 N7 C56 O10 1.7(10) no . . . .
C67 N7 C56 C48 -179.2(5) no . . . .
C79 N8 C83 C84 65.8(6) no . . . .
C83 N8 C79 C80 57.6(6) no . . . .
C79 N8 C87 C88 177.5(4) no . . . .
C87 N8 C79 C80 178.6(4) no . . . .
C79 N8 C91 C92 -50.8(6) no . . . .
C91 N8 C79 C80 -61.1(6) no . . . .
C83 N8 C87 C88 -61.2(6) no . . . .
C87 N8 C83 C84 -51.7(6) no . . . .
C83 N8 C91 C92 -172.7(4) no . . . .
C91 N8 C83 C84 -172.9(4) no . . . .
C87 N8 C91 C92 65.9(6) no . . . .
C91 N8 C87 C88 57.3(6) no . . . .
N1 C1 C2 O1 -179.8(6) no . . . .
N1 C1 C2 N2 -1.7(9) no . . . .
N1 C1 C9 O2 14.4(9) no . . . .
N1 C1 C9 N3 -169.8(5) no . . . .
C2 C1 C9 O2 -164.5(6) no . . . .
C2 C1 C9 N3 11.3(9) no . . . .
C9 C1 C2 O1 -1.0(10) no . . . .
C9 C1 C2 N2 177.0(5) no . . . .
N2 C3 C4 C5 178.5(5) no . . . .
N2 C3 C8 N1 -1.7(9) no . . . .
N2 C3 C8 C7 -179.9(5) no . . . .
C4 C3 C8 N1 175.5(5) no . . . .
C4 C3 C8 C7 -2.6(9) no . . . .
C8 C3 C4 C5 1.2(9) no . . . .
C3 C4 C5 O8 -175.2(5) no . . . .
C3 C4 C5 C6 1.4(9) no . . . .
O8 C5 C6 O3 -6.5(8) no . . . .
O8 C5 C6 C7 174.3(5) no . . . .
C4 C5 C6 O3 176.6(5) no . . . .
C4 C5 C6 C7 -2.6(9) no . . . .
O3 C6 C7 C8 -177.9(5) no . . . .
C5 C6 C7 C8 1.2(9) no . . . .
C6 C7 C8 N1 -176.7(6) no . . . .
C6 C7 C8 C3 1.4(9) no . . . .
O3 C10 C11 O4 69.6(6) no . . . .
O4 C12 C13 O5 -72.9(5) no . . . .
O5 C14 C15 O6 81.7(6) no . . . .
O6 C16 C17 O7 70.5(6) no . . . .
O7 C18 C19 O8 -85.4(7) no . . . .
N3 C20 C21 C22 -179.7(5) no . . . .
C20 C21 C22 C23 62.3(8) no . . . .
C21 C22 C23 C24 172.9(5) no . . . .
C22 C23 C24 C25 -178.9(5) no . . . .
C23 C24 C25 C26 178.8(6) no . . . .
C24 C25 C26 C27 -179.1(5) no . . . .
C25 C26 C27 C28 -178.4(6) no . . . .
C26 C27 C28 C29 -177.8(5) no . . . .
C27 C28 C29 C30 177.2(5) no . . . .
C28 C29 C30 C31 177.1(5) no . . . .
N4 C32 C33 C34 -172.7(4) no . . . .
C32 C33 C34 C35 73.6(6) no . . . .
N4 C36 C37 C38 169.0(4) no . . . .
C36 C37 C38 C39 174.4(4) no . . . .
N4 C40 C41 C42 -168.4(4) no . . . .
C40 C41 C42 C43 74.0(6) no . . . .
N4 C44 C45 C46 175.7(4) no . . . .
C44 C45 C46 C47 173.1(5) no . . . .
N5 C48 C49 O9 -179.4(5) no . . . .
N5 C48 C49 N6 1.8(9) no . . . .
N5 C48 C56 O10 -10.3(9) no . . . .
N5 C48 C56 N7 170.7(5) no . . . .
C49 C48 C56 O10 167.9(6) no . . . .
C49 C48 C56 N7 -11.2(9) no . . . .
C56 C48 C49 O9 2.7(9) no . . . .
C56 C48 C49 N6 -176.2(5) no . . . .
N6 C50 C51 C52 -178.1(5) no . . . .
N6 C50 C55 N5 4.5(8) no . . . .
N6 C50 C55 C54 -179.6(5) no . . . .
C51 C50 C55 N5 -175.0(5) no . . . .
C51 C50 C55 C54 0.9(8) no . . . .
C55 C50 C51 C52 1.4(8) no . . . .
C50 C51 C52 O16 174.1(5) no . . . .
C50 C51 C52 C53 -4.4(8) no . . . .
O16 C52 C53 O11 6.6(7) no . . . .
O16 C52 C53 C54 -173.6(4) no . . . .
C51 C52 C53 O11 -174.8(5) no . . . .
C51 C52 C53 C54 5.0(8) no . . . .
O11 C53 C54 C55 177.2(5) no . . . .
C52 C53 C54 C55 -2.7(8) no . . . .
C53 C54 C55 N5 175.7(5) no . . . .
C53 C54 C55 C50 -0.2(8) no . . . .
O11 C57 C58 O12 80.2(6) no . . . .
O12 C59 C60 O13 -62.9(7) no . . . .
O13 C61 C62 O14 -78.9(6) no . . . .
O14 C63 C64 O15 71.6(6) no . . . .
O15 C65 C66 O16 -64.8(6) no . . . .
N7 C67 C68 C69 -178.2(5) no . . . .
C67 C68 C69 C70 -63.8(8) no . . . .
C68 C69 C70 C71 -174.8(5) no . . . .
C69 C70 C71 C72 178.9(5) no . . . .
C70 C71 C72 C73 -178.9(5) no . . . .
C71 C72 C73 C74 -179.9(5) no . . . .
C72 C73 C74 C75 179.7(5) no . . . .
C73 C74 C75 C76 177.7(5) no . . . .
C74 C75 C76 C77 -178.1(5) no . . . .
C75 C76 C77 C78 -177.6(5) no . . . .
N8 C79 C80 C81 171.2(4) no . . . .
C79 C80 C81 C82 -74.2(6) no . . . .
N8 C83 C84 C85 -172.4(4) no . . . .
C83 C84 C85 C86 -175.3(5) no . . . .
N8 C87 C88 C89 166.6(4) no . . . .
C87 C88 C89 C90 -72.4(7) no . . . .
N8 C91 C92 C93 -174.9(4) no . . . .
C91 C92 C93 C94 -173.1(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N3 2.620(7) no . .
O1 C3 3.520(8) no . .
O1 C9 2.948(8) no . .
O2 N1 2.679(7) no . .
O2 C20 2.829(8) no . .
O3 O4 2.873(6) no . .
O3 O8 2.600(6) no . .
O4 O5 2.868(6) no . .
O5 O6 3.070(6) no . .
O5 C16 2.933(8) no . .
O6 O7 2.979(6) no . .
O7 O8 3.098(6) no . .
O8 C7 3.598(8) no . .
O8 C16 3.597(8) no . .
O8 C17 3.019(8) no . .
O9 N7 2.599(7) no . .
O9 C50 3.542(8) no . .
O9 C56 2.944(9) no . .
O10 N5 2.667(8) no . .
O10 C67 2.836(8) no . .
O11 O12 3.087(6) no . .
O11 O16 2.584(6) no . .
O11 C59 3.039(8) no . .
O11 C60 3.456(8) no . .
O12 O13 2.947(6) no . .
O13 O14 3.057(6) no . .
O13 C58 3.593(8) no . .
O14 O15 2.890(6) no . .
O14 C60 2.911(7) no . .
O15 O16 2.852(6) no . .
N1 N2 2.794(8) no . .
N1 N3 3.548(8) no . .
N3 C2 2.888(9) no . .
N5 N6 2.825(8) no . .
N5 N7 3.565(8) no . .
N7 C49 2.872(10) no . .
C1 C3 2.677(9) no . .
C1 C7 3.579(10) no . .
C2 C8 2.755(10) no . .
C3 C6 2.814(10) no . .
C4 C7 2.781(10) no . .
C4 C19 2.820(10) no . .
C5 C8 2.776(9) no . .
C7 C10 2.795(10) no . .
C14 C16 2.976(10) no . .
C16 C18 3.105(10) no . .
C17 C19 3.010(10) no . .
C20 C23 3.124(10) no . .
C32 C35 3.154(9) no . .
C32 C37 3.123(8) no . .
C32 C45 2.988(9) no . .
C33 C36 2.995(9) no . .
C33 C44 3.069(9) no . .
C33 C45 3.582(9) no . .
C36 C41 3.040(9) no . .
C37 C40 3.009(9) no . .
C37 C41 3.547(9) no . .
C40 C43 3.175(9) no . .
C40 C45 3.139(9) no . .
C41 C44 3.053(9) no . .
C48 C50 2.702(10) no . .
C49 C55 2.782(11) no . .
C50 C53 2.822(10) no . .
C51 C54 2.801(9) no . .
C51 C66 2.788(9) no . .
C52 C55 2.766(10) no . .
C54 C57 2.822(10) no . .
C57 C59 3.093(9) no . .
C58 C60 3.009(9) no . .
C60 C62 2.998(9) no . .
C67 C70 3.124(10) no . .
C79 C82 3.187(9) no . .
C79 C84 3.152(9) no . .
C79 C92 2.992(9) no . .
C80 C83 3.041(9) no . .
C80 C91 3.072(9) no . .
C80 C92 3.555(9) no . .
C83 C88 3.060(9) no . .
C84 C87 3.018(9) no . .
C84 C88 3.578(9) no . .
C87 C90 3.194(9) no . .
C87 C92 3.139(8) no . .
C88 C91 3.028(9) no . .
O1 O18 2.775(6) no . .
O1 C44 3.414(7) no . 1_455
O2 O19 3.273(6) no . 1_545
O2 O20 2.747(6) no . 1_545
O2 C87 3.539(8) no . 1_445
O4 C65 3.534(7) no . 1_545
O5 C16 3.522(8) no . 2_766
O5 C18 3.451(8) no . 2_766
O6 C64 3.377(8) no . 2_676
O7 C58 3.362(8) no . .
O7 C63 3.462(7) no . 2_676
O8 C39 3.447(8) no . .
O9 O20 2.767(6) no . .
O9 C91 3.428(7) no . .
O10 O17 3.209(7) no . .
O10 O18 2.739(7) no . .
O10 C40 3.586(7) no . .
O12 C13 3.570(7) no . 2_666
O12 C18 3.472(8) no . 1_455
O13 C12 3.542(8) no . 2_666
O13 C62 3.599(8) no . 2_576
O14 C58 3.473(7) no . 2_676
O17 O10 3.209(7) no . .
O17 N2 2.927(7) no . .
O17 N5 2.971(7) no . .
O17 C3 3.536(8) no . .
O17 C4 3.326(8) no . .
O17 C36 3.311(7) no . 1_455
O17 C40 3.455(7) no . .
O17 C43 3.457(8) no . .
O17 C54 3.505(8) no . .
O18 O1 2.775(6) no . .
O18 O10 2.739(7) no . .
O18 C30 3.481(9) no . 2_565
O18 C31 3.494(9) no . 2_565
O18 C32 3.322(7) no . .
O18 C35 3.517(8) no . .
O18 C45 3.519(7) no . .
O19 O2 3.273(6) no . 1_565
O19 N1 2.952(7) no . 1_565
O19 N6 2.869(7) no . .
O19 C7 3.395(8) no . 1_565
O19 C50 3.469(8) no . .
O19 C51 3.262(8) no . .
O19 C83 3.342(7) no . .
O19 C87 3.403(7) no . 1_455
O19 C90 3.465(8) no . 1_455
O20 O2 2.747(6) no . 1_565
O20 O9 2.767(6) no . .
O20 C77 3.448(8) no . 2_775
O20 C78 3.466(8) no . 2_775
O20 C79 3.329(8) no . 1_455
O20 C82 3.521(8) no . 1_455
O20 C92 3.512(8) no . 1_455
N1 O19 2.952(7) no . 1_545
N2 O17 2.927(7) no . .
N2 C32 3.429(8) no . .
N2 C36 3.495(8) no . 1_455
N3 C33 3.559(9) no . 1_455
N5 O17 2.971(7) no . .
N6 O19 2.869(7) no . .
N6 C79 3.456(8) no . 1_455
N6 C83 3.492(8) no . .
N7 C80 3.580(8) no . .
C3 O17 3.536(8) no . .
C3 C38 3.556(9) no . 1_455
C4 O17 3.326(8) no . .
C7 O19 3.395(8) no . 1_545
C7 C88 3.520(10) no . 1_545
C8 C88 3.586(9) no . 1_545
C9 C33 3.496(9) no . 1_455
C12 O13 3.542(8) no . 2_666
C13 O12 3.570(7) no . 2_666
C13 C18 3.567(9) no . 2_766
C16 O5 3.522(8) no . 2_766
C18 O5 3.451(8) no . 2_766
C18 O12 3.472(8) no . 1_655
C18 C13 3.567(9) no . 2_766
C30 O18 3.481(9) no . 2_565
C31 O18 3.494(9) no . 2_565
C32 O18 3.322(7) no . .
C32 N2 3.429(8) no . .
C33 N3 3.559(9) no . 1_655
C33 C9 3.496(9) no . 1_655
C35 O18 3.517(8) no . .
C36 O17 3.311(7) no . 1_655
C36 N2 3.495(8) no . 1_655
C38 C3 3.556(9) no . 1_655
C39 O8 3.447(8) no . .
C40 O10 3.586(7) no . .
C40 O17 3.455(7) no . .
C43 O17 3.457(8) no . .
C44 O1 3.414(7) no . 1_655
C45 O18 3.519(7) no . .
C50 O19 3.469(8) no . .
C51 O19 3.262(8) no . .
C51 C85 3.550(8) no . .
C54 O17 3.505(8) no . .
C56 C80 3.495(9) no . .
C58 O7 3.362(8) no . .
C58 O14 3.473(7) no . 2_676
C62 O13 3.599(8) no . 2_576
C63 O7 3.462(7) no . 2_676
C64 O6 3.377(8) no . 2_676
C65 O4 3.534(7) no . 1_565
C77 O20 3.448(8) no . 2_775
C78 O20 3.466(8) no . 2_775
C79 O20 3.329(8) no . 1_655
C79 N6 3.456(8) no . 1_655
C80 N7 3.580(8) no . .
C80 C56 3.495(9) no . .
C82 O20 3.521(8) no . 1_655
C83 O19 3.342(7) no . .
C83 N6 3.492(8) no . .
C85 C51 3.550(8) no . .
C87 O2 3.539(8) no . 1_665
C87 O19 3.403(7) no . 1_655
C88 C7 3.520(10) no . 1_565
C88 C8 3.586(9) no . 1_565
C90 O19 3.465(8) no . 1_655
C91 O9 3.428(7) no . .
C92 O20 3.512(8) no . 1_655
O1 H3 1.9014 no . .
O2 H3 3.0382 no . .
O2 H20A 2.8964 no . .
O2 H20B 2.7618 no . .
O3 H7A 2.6353 no . .
O3 H11A 3.2642 no . .
O3 H11B 2.5479 no . .
O3 H17A 3.3344 no . .
O4 H10A 3.2044 no . .
O4 H10B 2.5036 no . .
O4 H13A 2.5194 no . .
O4 H13B 3.2458 no . .
O4 H16A 3.0499 no . .
O5 H12A 2.4699 no . .
O5 H12B 3.2101 no . .
O5 H15A 3.2259 no . .
O5 H15B 2.4708 no . .
O5 H16A 2.4411 no . .
O5 H16B 2.9195 no . .
O6 H14A 3.2479 no . .
O6 H14B 2.5263 no . .
O6 H17A 3.2292 no . .
O6 H17B 2.5176 no . .
O6 H18A 3.5720 no . .
O7 H16A 3.2993 no . .
O7 H16B 2.6266 no . .
O7 H19A 3.2241 no . .
O7 H19B 2.4954 no . .
O8 H4 2.6253 no . .
O8 H16B 3.2617 no . .
O8 H17A 2.3265 no . .
O8 H18A 2.3928 no . .
O8 H18B 3.1859 no . .
O9 H7 1.8776 no . .
O10 H7 3.0456 no . .
O10 H67A 2.7630 no . .
O10 H67B 2.9203 no . .
O11 H54 2.6581 no . .
O11 H58A 3.2031 no . .
O11 H58B 2.4381 no . .
O11 H59B 2.4488 no . .
O11 H60A 2.9604 no . .
O12 H57A 3.2761 no . .
O12 H57B 2.5778 no . .
O12 H60A 2.7206 no . .
O12 H60B 3.3256 no . .
O13 H58B 3.1530 no . .
O13 H59A 2.5603 no . .
O13 H59B 3.2286 no . .
O13 H62A 2.5759 no . .
O13 H62B 3.2792 no . .
O14 H60A 2.8347 no . .
O14 H60B 2.4766 no . .
O14 H61A 2.4789 no . .
O14 H61B 3.2236 no . .
O14 H64A 3.2073 no . .
O14 H64B 2.4744 no . .
O15 H60B 3.0893 no . .
O15 H63A 3.2528 no . .
O15 H63B 2.5418 no . .
O15 H66A 2.5508 no . .
O15 H66B 3.2274 no . .
O16 H51 2.6331 no . .
O16 H59B 3.4320 no . .
O16 H65A 2.5916 no . .
O16 H65B 3.2576 no . .
N1 H7A 2.5855 no . .
N2 H4 2.5838 no . .
N3 H21A 2.6042 no . .
N3 H21B 2.6082 no . .
N4 H33A 2.7203 no . .
N4 H33B 2.8233 no . .
N4 H37A 2.7212 no . .
N4 H37B 2.8682 no . .
N4 H41A 2.8488 no . .
N4 H41B 2.6875 no . .
N4 H45A 2.7539 no . .
N4 H45B 2.8132 no . .
N5 H54 2.5892 no . .
N6 H51 2.5711 no . .
N7 H68A 2.5896 no . .
N7 H68B 2.5624 no . .
N8 H80A 2.8387 no . .
N8 H80B 2.7169 no . .
N8 H84A 2.7527 no . .
N8 H84B 2.8547 no . .
N8 H88A 2.6763 no . .
N8 H88B 2.8632 no . .
N8 H92A 2.7662 no . .
N8 H92B 2.8363 no . .
C1 H3 2.4971 no . .
C2 H3 2.4807 no . .
C3 H7A 3.2876 no . .
C4 H19A 2.9860 no . .
C4 H19B 2.5643 no . .
C5 H7A 3.2505 no . .
C5 H17A 2.9688 no . .
C5 H19A 2.8261 no . .
C5 H19B 2.5379 no . .
C6 H4 3.3024 no . .
C6 H10A 2.6023 no . .
C6 H10B 2.6299 no . .
C6 H17A 3.4135 no . .
C7 H10A 2.6998 no . .
C7 H10B 2.7558 no . .
C8 H4 3.2875 no . .
C9 H20A 2.7945 no . .
C9 H20B 2.6908 no . .
C10 H7A 2.4695 no . .
C11 H12A 2.5292 no . .
C11 H12B 2.6166 no . .
C12 H11A 2.5180 no . .
C12 H11B 2.6092 no . .
C13 H14A 2.7183 no . .
C13 H14B 2.5045 no . .
C13 H16A 3.1750 no . .
C14 H13A 2.5768 no . .
C14 H13B 2.6577 no . .
C14 H16A 2.7171 no . .
C14 H16B 3.2346 no . .
C15 H16A 2.6812 no . .
C15 H16B 2.5621 no . .
C16 H14B 3.0736 no . .
C16 H15A 3.2325 no . .
C16 H15B 2.5728 no . .
C16 H18A 2.7668 no . .
C17 H18A 2.5921 no . .
C17 H18B 3.2488 no . .
C17 H19B 3.0656 no . .
C18 H16B 2.7922 no . .
C18 H17A 2.5516 no . .
C18 H17B 3.2367 no . .
C19 H4 2.5099 no . .
C19 H17A 2.6301 no . .
C20 H22A 2.7284 no . .
C20 H22B 3.3739 no . .
C20 H23A 2.8394 no . .
C20 H23B 3.3329 no . .
C21 H3 2.4664 no . .
C21 H23A 2.7953 no . .
C21 H23B 2.6979 no . .
C22 H20A 2.7509 no . .
C22 H20B 2.7545 no . .
C22 H24A 2.7418 no . .
C22 H24B 2.7269 no . .
C23 H20A 2.8090 no . .
C23 H20B 3.4396 no . .
C23 H21A 2.7538 no . .
C23 H21B 3.3876 no . .
C23 H25A 2.7305 no . .
C23 H25B 2.7136 no . .
C24 H22A 2.7842 no . .
C24 H22B 2.6875 no . .
C24 H26A 2.7405 no . .
C24 H26B 2.7538 no . .
C25 H23A 2.7155 no . .
C25 H23B 2.7001 no . .
C25 H27A 2.7158 no . .
C25 H27B 2.6923 no . .
C26 H24A 2.7579 no . .
C26 H24B 2.7408 no . .
C26 H28A 2.7155 no . .
C26 H28B 2.7458 no . .
C27 H25A 2.7172 no . .
C27 H25B 2.7041 no . .
C27 H29A 2.7327 no . .
C27 H29B 2.7718 no . .
C28 H26A 2.7453 no . .
C28 H26B 2.7223 no . .
C28 H30A 2.7672 no . .
C28 H30B 2.7271 no . .
C29 H27A 2.7388 no . .
C29 H27B 2.7691 no . .
C29 H31A 3.3774 no . .
C29 H31B 2.7465 no . .
C29 H31C 2.7463 no . .
C30 H28A 2.7168 no . .
C30 H28B 2.7565 no . .
C31 H29A 2.7491 no . .
C31 H29B 2.7087 no . .
C32 H34A 2.6046 no . .
C32 H34B 3.3484 no . .
C32 H35B 3.5362 no . .
C32 H35C 2.8412 no . .
C32 H36A 3.3406 no . .
C32 H36B 2.6571 no . .
C32 H37A 2.7561 no . .
C32 H37B 3.5968 no . .
C32 H40A 2.5852 no . .
C32 H40B 2.5897 no . .
C32 H44A 3.3487 no . .
C32 H44B 2.7673 no . .
C32 H45A 3.2082 no . .
C32 H45B 2.6969 no . .
C33 H35A 3.3829 no . .
C33 H35B 2.7485 no . .
C33 H35C 2.7480 no . .
C33 H36B 2.5951 no . .
C33 H37A 3.2904 no . .
C33 H44B 2.7968 no . .
C33 H45B 3.0723 no . .
C34 H32A 2.6294 no . .
C34 H32B 2.7377 no . .
C35 H32A 2.7638 no . .
C35 H32B 3.5843 no . .
C35 H33A 2.6595 no . .
C35 H33B 3.3861 no . .
C35 H45B 3.2986 no . .
C36 H32A 3.3444 no . .
C36 H32B 2.7382 no . .
C36 H33A 3.1919 no . .
C36 H33B 2.7253 no . .
C36 H38A 2.6150 no . .
C36 H38B 2.6980 no . .
C36 H40A 3.3442 no . .
C36 H40B 2.7064 no . .
C36 H41A 3.4870 no . .
C36 H41B 2.6383 no . .
C36 H44A 2.6264 no . .
C36 H44B 2.5130 no . .
C37 H32B 2.8415 no . .
C37 H33B 3.1984 no . .
C37 H39A 3.3788 no . .
C37 H39B 2.7512 no . .
C37 H39C 2.7521 no . .
C37 H40B 2.6818 no . .
C37 H41B 3.0642 no . .
C38 H36A 2.7251 no . .
C38 H36B 2.5607 no . .
C39 H37A 2.7916 no . .
C39 H37B 2.7128 no . .
C40 H32A 2.6242 no . .
C40 H32B 2.5620 no . .
C40 H36A 2.7492 no . .
C40 H36B 3.3455 no . .
C40 H37A 3.1592 no . .
C40 H37B 2.7852 no . .
C40 H42A 3.3473 no . .
C40 H42B 2.6265 no . .
C40 H43B 3.5459 no . .
C40 H43C 2.8754 no . .
C40 H44A 2.6686 no . .
C40 H44B 3.3594 no . .
C40 H45A 2.8009 no . .
C40 H45B 3.5401 no . .
C41 H36A 2.7681 no . .
C41 H37B 3.0552 no . .
C41 H43A 3.4036 no . .
C41 H43B 2.7598 no . .
C41 H43C 2.7603 no . .
C41 H44A 2.6673 no . .
C41 H45A 3.3643 no . .
C42 H40A 2.7703 no . .
C42 H40B 2.5957 no . .
C43 H37B 3.2611 no . .
C43 H40B 2.7680 no . .
C43 H41A 3.3898 no . .
C43 H41B 2.6890 no . .
C44 H32A 2.6850 no . .
C44 H32B 3.3528 no . .
C44 H33A 2.6933 no . .
C44 H33B 3.4850 no . .
C44 H36A 2.5159 no . .
C44 H36B 2.6069 no . .
C44 H40A 2.7271 no . .
C44 H40B 3.3617 no . .
C44 H41A 2.8204 no . .
C44 H41B 3.2151 no . .
C44 H46A 2.7050 no . .
C44 H46B 2.6027 no . .
C45 H32A 2.6267 no . .
C45 H33A 3.1201 no . .
C45 H40A 2.8271 no . .
C45 H41A 3.3293 no . .
C45 H47A 3.3663 no . .
C45 H47B 2.7377 no . .
C45 H47C 2.7361 no . .
C46 H44A 2.6078 no . .
C46 H44B 2.6728 no . .
C47 H45A 2.7920 no . .
C47 H45B 2.6960 no . .
C48 H7 2.4822 no . .
C49 H7 2.4706 no . .
C50 H54 3.3180 no . .
C51 H66A 2.8695 no . .
C51 H66B 2.5626 no . .
C52 H54 3.2725 no . .
C52 H66A 2.7064 no . .
C52 H66B 2.5367 no . .
C53 H51 3.3033 no . .
C53 H57A 2.7305 no . .
C53 H57B 2.5255 no . .
C53 H59B 3.2315 no . .
C54 H57A 2.9003 no . .
C54 H57B 2.6278 no . .
C55 H51 3.2858 no . .
C56 H67A 2.7171 no . .
C56 H67B 2.8070 no . .
C57 H54 2.5326 no . .
C57 H59B 2.7953 no . .
C57 H60A 3.4328 no . .
C58 H59A 3.2383 no . .
C58 H59B 2.6260 no . .
C58 H60A 2.7200 no . .
C59 H57B 3.2499 no . .
C59 H58A 3.2289 no . .
C59 H58B 2.5398 no . .
C60 H58B 2.5962 no . .
C60 H61A 2.5884 no . .
C60 H61B 3.2387 no . .
C60 H62A 3.1253 no . .
C61 H60A 2.5488 no . .
C61 H60B 2.7173 no . .
C62 H60A 3.2000 no . .
C62 H60B 2.7744 no . .
C62 H63A 2.6175 no . .
C62 H63B 2.6030 no . .
C63 H60B 3.0929 no . .
C63 H62A 2.4617 no . .
C63 H62B 2.7694 no . .
C64 H65A 2.5668 no . .
C64 H65B 2.5424 no . .
C65 H64A 2.6689 no . .
C65 H64B 2.4488 no . .
C66 H51 2.4744 no . .
C67 H69A 3.3858 no . .
C67 H69B 2.7471 no . .
C67 H70A 3.3460 no . .
C67 H70B 2.8189 no . .
C68 H7 2.4470 no . .
C68 H70A 2.6746 no . .
C68 H70B 2.7491 no . .
C69 H67A 2.7648 no . .
C69 H67B 2.7898 no . .
C69 H71A 2.7648 no . .
C69 H71B 2.7502 no . .
C70 H67A 3.4396 no . .
C70 H67B 2.8336 no . .
C70 H68A 2.7098 no . .
C70 H68B 3.3679 no . .
C70 H72A 2.7233 no . .
C70 H72B 2.7083 no . .
C71 H69A 2.7267 no . .
C71 H69B 2.7986 no . .
C71 H73A 2.7422 no . .
C71 H73B 2.7439 no . .
C72 H70A 2.7095 no . .
C72 H70B 2.7247 no . .
C72 H74A 2.7266 no . .
C72 H74B 2.7315 no . .
C73 H71A 2.7556 no . .
C73 H71B 2.7405 no . .
C73 H75A 2.7244 no . .
C73 H75B 2.7557 no . .
C74 H72A 2.7324 no . .
C74 H72B 2.7340 no . .
C74 H76A 2.7231 no . .
C74 H76B 2.7499 no . .
C75 H73A 2.7329 no . .
C75 H73B 2.7377 no . .
C75 H77A 2.7324 no . .
C75 H77B 2.7653 no . .
C76 H74A 2.7513 no . .
C76 H74B 2.7194 no . .
C76 H78A 3.3600 no . .
C76 H78B 2.7320 no . .
C76 H78C 2.7354 no . .
C77 H75A 2.7342 no . .
C77 H75B 2.7607 no . .
C78 H76A 2.7308 no . .
C78 H76B 2.6977 no . .
C79 H81A 2.6079 no . .
C79 H81B 3.3443 no . .
C79 H82B 2.8900 no . .
C79 H82C 3.5729 no . .
C79 H83A 2.6625 no . .
C79 H83B 3.3469 no . .
C79 H84A 2.8072 no . .
C79 H84B 3.5888 no . .
C79 H87A 2.6009 no . .
C79 H87B 2.5613 no . .
C79 H91A 2.7847 no . .
C79 H91B 3.3578 no . .
C79 H92A 3.2016 no . .
C79 H92B 2.7144 no . .
C80 H82A 3.3791 no . .
C80 H82B 2.7548 no . .
C80 H82C 2.7574 no . .
C80 H83A 2.6462 no . .
C80 H84A 3.3694 no . .
C80 H91A 2.8156 no . .
C80 H92B 3.0375 no . .
C81 H79A 2.7525 no . .
C81 H79B 2.6239 no . .
C82 H79B 2.8070 no . .
C82 H80A 3.3719 no . .
C82 H80B 2.6741 no . .
C82 H92B 3.3037 no . .
C83 H79A 2.7307 no . .
C83 H79B 3.3527 no . .
C83 H80A 2.7861 no . .
C83 H80B 3.2298 no . .
C83 H85A 2.6214 no . .
C83 H85B 2.6917 no . .
C83 H87A 2.7038 no . .
C83 H87B 3.3541 no . .
C83 H88A 2.6477 no . .
C83 H88B 3.5308 no . .
C83 H91A 2.5363 no . .
C83 H91B 2.6496 no . .
C84 H79A 2.8541 no . .
C84 H80A 3.3011 no . .
C84 H86A 3.3765 no . .
C84 H86B 2.7559 no . .
C84 H86C 2.7537 no . .
C84 H87A 2.6771 no . .
C84 H88A 3.1091 no . .
C85 H83A 2.5893 no . .
C85 H83B 2.7032 no . .
C86 H84A 2.7904 no . .
C86 H84B 2.7251 no . .
C87 H79A 2.5651 no . .
C87 H79B 2.5870 no . .
C87 H83A 3.3508 no . .
C87 H83B 2.7674 no . .
C87 H84A 3.2006 no . .
C87 H84B 2.7642 no . .
C87 H89A 2.6525 no . .
C87 H89B 3.3708 no . .
C87 H90B 2.8895 no . .
C87 H90C 3.5647 no . .
C87 H91A 3.3647 no . .
C87 H91B 2.6750 no . .
C87 H92A 2.8002 no . .
C87 H92B 3.5525 no . .
C88 H83B 2.7898 no . .
C88 H84B 3.0773 no . .
C88 H90A 3.4116 no . .
C88 H90B 2.7755 no . .
C88 H90C 2.7784 no . .
C88 H91B 2.6314 no . .
C88 H92A 3.3396 no . .
C89 H87A 2.6167 no . .
C89 H87B 2.8138 no . .
C90 H84B 3.2180 no . .
C90 H87A 2.7862 no . .
C90 H88A 2.7110 no . .
C90 H88B 3.4023 no . .
C91 H79A 3.3644 no . .
C91 H79B 2.7041 no . .
C91 H80A 3.4971 no . .
C91 H80B 2.6822 no . .
C91 H83A 2.6362 no . .
C91 H83B 2.5234 no . .
C91 H87A 3.3718 no . .
C91 H87B 2.7417 no . .
C91 H88A 3.1570 no . .
C91 H88B 2.8025 no . .
C91 H93A 2.6912 no . .
C91 H93B 2.5859 no . .
C92 H79B 2.6409 no . .
C92 H80B 3.0788 no . .
C92 H87B 2.8351 no . .
C92 H88B 3.2871 no . .
C92 H94A 3.3645 no . .
C92 H94B 2.7276 no . .
C92 H94C 2.7285 no . .
C93 H91A 2.6607 no . .
C93 H91B 2.5833 no . .
C94 H92A 2.7836 no . .
C94 H92B 2.6837 no . .
H3 H20A 2.6226 no . .
H3 H20B 2.6963 no . .
H3 H21A 2.4028 no . .
H3 H21B 2.4887 no . .
H4 H19A 2.4895 no . .
H4 H19B 2.1369 no . .
H7 H67A 2.7030 no . .
H7 H67B 2.6393 no . .
H7 H68A 2.3967 no . .
H7 H68B 2.4246 no . .
H7A H10A 2.2288 no . .
H7A H10B 2.2803 no . .
H10A H11A 2.3062 no . .
H10A H11B 2.4170 no . .
H10B H11A 2.4157 no . .
H10B H11B 2.8556 no . .
H11A H12A 2.7363 no . .
H11A H12B 2.3943 no . .
H11B H12A 2.3981 no . .
H11B H12B 3.0116 no . .
H12A H13A 2.8754 no . .
H12A H13B 2.4626 no . .
H12B H13A 2.4680 no . .
H12B H13B 2.3254 no . .
H13A H14A 3.0295 no . .
H13A H14B 2.2970 no . .
H13A H16A 3.0197 no . .
H13B H14A 2.6179 no . .
H13B H14B 2.8209 no . .
H14A H15A 2.2522 no . .
H14A H15B 2.4901 no . .
H14B H15A 2.4979 no . .
H14B H15B 2.8473 no . .
H14B H16A 2.6638 no . .
H14B H16B 3.5949 no . .
H15A H16A 3.5812 no . .
H15A H16B 3.4440 no . .
H15B H16A 2.9656 no . .
H15B H16B 2.3433 no . .
H16A H17A 2.2879 no . .
H16A H17B 2.4078 no . .
H16A H18A 3.5427 no . .
H16B H17A 2.4205 no . .
H16B H17B 2.8525 no . .
H16B H18A 2.1732 no . .
H16B H18B 3.5593 no . .
H17A H18A 2.7444 no . .
H17A H18B 3.4865 no . .
H17A H19B 2.6365 no . .
H17B H18A 3.5256 no . .
H18A H19A 2.4583 no . .
H18A H19B 2.7961 no . .
H18B H19A 2.1794 no . .
H18B H19B 2.4726 no . .
H20A H21A 2.3835 no . .
H20A H21B 2.8706 no . .
H20A H22A 3.0301 no . .
H20A H23A 2.3139 no . .
H20A H23B 2.9284 no . .
H20B H21A 2.8704 no . .
H20B H21B 2.3807 no . .
H20B H22A 2.5713 no . .
H20B H23A 3.0508 no . .
H21A H22A 2.8463 no . .
H21A H22B 2.3518 no . .
H21A H23A 3.1060 no . .
H21A H23B 2.5234 no . .
H21B H22A 2.3486 no . .
H21B H22B 2.3055 no . .
H21B H23B 3.5861 no . .
H22A H23A 2.3241 no . .
H22A H23B 2.8504 no . .
H22A H24A 2.6159 no . .
H22A H24B 3.0761 no . .
H22B H23A 2.8505 no . .
H22B H23B 2.4062 no . .
H22B H24A 2.9465 no . .
H22B H24B 2.4963 no . .
H23A H24A 2.3336 no . .
H23A H24B 2.8332 no . .
H23A H25A 2.5407 no . .
H23A H25B 2.9848 no . .
H23B H24A 2.8329 no . .
H23B H24B 2.3460 no . .
H23B H25A 2.9877 no . .
H23B H25B 2.5059 no . .
H24A H25A 2.3710 no . .
H24A H25B 2.8650 no . .
H24A H26A 3.0268 no . .
H24A H26B 2.5829 no . .
H24B H25A 2.8651 no . .
H24B H25B 2.3851 no . .
H24B H26A 2.5504 no . .
H24B H26B 3.0207 no . .
H25A H26A 2.8550 no . .
H25A H26B 2.3604 no . .
H25A H27A 3.0079 no . .
H25A H27B 2.5100 no . .
H25B H26A 2.3713 no . .
H25B H26B 2.8550 no . .
H25B H27A 2.5210 no . .
H25B H27B 2.9510 no . .
H26A H27A 2.3390 no . .
H26A H27B 2.8405 no . .
H26A H28A 2.5449 no . .
H26A H28B 3.0486 no . .
H26B H27A 2.8405 no . .
H26B H27B 2.3581 no . .
H26B H28A 2.9655 no . .
H26B H28B 2.5525 no . .
H27A H28A 2.3785 no . .
H27A H28B 2.8541 no . .
H27A H29A 2.5356 no . .
H27A H29B 3.0351 no . .
H27B H28A 2.8543 no . .
H27B H28B 2.3536 no . .
H27B H29A 3.0212 no . .
H27B H29B 2.6100 no . .
H28A H29A 2.3739 no . .
H28A H29B 2.8469 no . .
H28A H30A 2.5591 no . .
H28A H30B 2.9523 no . .
H28B H29A 2.8470 no . .
H28B H29B 2.3411 no . .
H28B H30A 3.0765 no . .
H28B H30B 2.5584 no . .
H29A H30A 2.3558 no . .
H29A H30B 2.8598 no . .
H29A H31B 2.5853 no . .
H29A H31C 3.0519 no . .
H29B H30A 2.8599 no . .
H29B H30B 2.3889 no . .
H29B H31B 2.9898 no . .
H29B H31C 2.5422 no . .
H30A H31A 2.3425 no . .
H30A H31B 2.3589 no . .
H30A H31C 2.8502 no . .
H30B H31A 2.3423 no . .
H30B H31B 2.8501 no . .
H30B H31C 2.3590 no . .
H32A H33A 2.4347 no . .
H32A H33B 2.8758 no . .
H32A H34A 2.7381 no . .
H32A H34B 3.5784 no . .
H32A H35A 3.5905 no . .
H32A H35B 3.1772 no . .
H32A H35C 2.1870 no . .
H32A H36B 3.5431 no . .
H32A H40A 2.3804 no . .
H32A H40B 2.8896 no . .
H32A H44A 3.5539 no . .
H32A H44B 3.0798 no . .
H32A H45A 2.7032 no . .
H32A H45B 2.1736 no . .
H32B H33A 2.8768 no . .
H32B H33B 2.3525 no . .
H32B H34A 2.4694 no . .
H32B H34B 3.5535 no . .
H32B H35C 3.2773 no . .
H32B H36B 3.0118 no . .
H32B H37A 2.2268 no . .
H32B H37B 3.2442 no . .
H32B H40A 2.7904 no . .
H32B H40B 2.3192 no . .
H33A H34A 2.8613 no . .
H33A H34B 2.4490 no . .
H33A H35A 3.5685 no . .
H33A H35B 2.4952 no . .
H33A H35C 2.9003 no . .
H33A H36B 2.6748 no . .
H33A H44B 2.1969 no . .
H33A H45B 2.6117 no . .
H33B H34A 2.4434 no . .
H33B H34B 2.2878 no . .
H33B H35B 3.5801 no . .
H33B H36B 2.1479 no . .
H33B H37A 2.8172 no . .
H33B H38B 3.2934 no . .
H33B H44B 3.1082 no . .
H34A H35A 2.3786 no . .
H34A H35B 2.8780 no . .
H34A H35C 2.3921 no . .
H34B H35A 2.3789 no . .
H34B H35B 2.3920 no . .
H34B H35C 2.8779 no . .
H35B H45B 3.0668 no . .
H35C H45B 2.8108 no . .
H36A H37A 2.8491 no . .
H36A H37B 2.3024 no . .
H36A H38A 2.4883 no . .
H36A H38B 3.0908 no . .
H36A H40B 3.0987 no . .
H36A H41A 3.1030 no . .
H36A H41B 2.1429 no . .
H36A H44A 2.3362 no . .
H36A H44B 2.6536 no . .
H36B H37A 2.4288 no . .
H36B H37B 2.8462 no . .
H36B H38A 2.7133 no . .
H36B H38B 2.4034 no . .
H36B H40B 3.5735 no . .
H36B H41B 3.5610 no . .
H36B H44A 2.9606 no . .
H36B H44B 2.3122 no . .
H37A H38A 2.8614 no . .
H37A H38B 2.3427 no . .
H37A H39B 2.6340 no . .
H37A H39C 3.1058 no . .
H37A H40B 2.6583 no . .
H37B H38A 2.4061 no . .
H37B H38B 2.8622 no . .
H37B H39B 2.9841 no . .
H37B H39C 2.5506 no . .
H37B H40B 2.3247 no . .
H37B H41B 2.5493 no . .
H37B H43B 2.9805 no . .
H37B H43C 2.8140 no . .
H38A H39A 2.3522 no . .
H38A H39B 2.8579 no . .
H38A H39C 2.3682 no . .
H38B H39A 2.3517 no . .
H38B H39B 2.3688 no . .
H38B H39C 2.8580 no . .
H40A H41A 2.2889 no . .
H40A H41B 2.8399 no . .
H40A H42A 3.5640 no . .
H40A H42B 2.5229 no . .
H40A H43C 3.3466 no . .
H40A H44A 2.9748 no . .
H40A H45A 2.2473 no . .
H40A H45B 3.1633 no . .
H40B H41A 2.8377 no . .
H40B H41B 2.4221 no . .
H40B H42A 3.5438 no . .
H40B H42B 2.6921 no . .
H40B H43A 3.5927 no . .
H40B H43B 3.1897 no . .
H40B H43C 2.2050 no . .
H40B H44A 3.5705 no . .
H41A H42A 2.3185 no . .
H41A H42B 2.4781 no . .
H41A H43B 3.5798 no . .
H41A H44A 2.2469 no . .
H41A H45A 2.8973 no . .
H41B H42A 2.4846 no . .
H41B H42B 2.8899 no . .
H41B H43A 3.6000 no . .
H41B H43B 2.5214 no . .
H41B H43C 2.9226 no . .
H41B H44A 2.7262 no . .
H42A H43A 2.3384 no . .
H42A H43B 2.3548 no . .
H42A H43C 2.8466 no . .
H42B H43A 2.3389 no . .
H42B H43B 2.8467 no . .
H42B H43C 2.3546 no . .
H44A H45A 2.3863 no . .
H44A H45B 2.8504 no . .
H44A H46A 2.4556 no . .
H44A H46B 2.7761 no . .
H44B H45A 2.8513 no . .
H44B H45B 2.3363 no . .
H44B H46A 3.0313 no . .
H44B H46B 2.4154 no . .
H45A H46A 2.3370 no . .
H45A H46B 2.8616 no . .
H45A H47B 2.6351 no . .
H45A H47C 3.1084 no . .
H45B H46A 2.8626 no . .
H45B H46B 2.4153 no . .
H45B H47A 3.5940 no . .
H45B H47B 2.9631 no . .
H45B H47C 2.5305 no . .
H46A H47A 2.3298 no . .
H46A H47B 2.3459 no . .
H46A H47C 2.8396 no . .
H46B H47A 2.3283 no . .
H46B H47B 2.8395 no . .
H46B H47C 2.3469 no . .
H51 H66A 2.4014 no . .
H51 H66B 2.1029 no . .
H54 H57A 2.4215 no . .
H54 H57B 2.2251 no . .
H57A H58A 2.2163 no . .
H57A H58B 2.4410 no . .
H57B H58A 2.4585 no . .
H57B H58B 2.8214 no . .
H57B H59B 2.8577 no . .
H58A H59B 3.5464 no . .
H58A H60A 3.5315 no . .
H58B H59A 3.4529 no . .
H58B H59B 2.8257 no . .
H58B H60A 2.0574 no . .
H58B H60B 3.4787 no . .
H58B H61A 3.4030 no . .
H59A H60A 2.8485 no . .
H59A H60B 2.3494 no . .
H59B H60A 2.3693 no . .
H59B H60B 2.3130 no . .
H60A H61A 2.3412 no . .
H60A H61B 3.4417 no . .
H60A H62A 3.5910 no . .
H60B H61A 3.0272 no . .
H60B H62A 2.7319 no . .
H60B H63B 2.8317 no . .
H61A H62A 2.8582 no . .
H61A H62B 2.4778 no . .
H61B H62A 2.4893 no . .
H61B H62B 2.2701 no . .
H62A H63A 2.6863 no . .
H62A H63B 2.3010 no . .
H62B H63A 2.6485 no . .
H62B H63B 3.1432 no . .
H63A H64A 2.2936 no . .
H63A H64B 2.4214 no . .
H63B H64A 2.4290 no . .
H63B H64B 2.8512 no . .
H64A H65A 3.0364 no . .
H64A H65B 2.4848 no . .
H64B H65A 2.2741 no . .
H64B H65B 2.6601 no . .
H65A H66A 2.8540 no . .
H65A H66B 2.3842 no . .
H65B H66A 2.3795 no . .
H65B H66B 2.3211 no . .
H67A H68A 2.8593 no . .
H67A H68B 2.3791 no . .
H67A H69B 2.5852 no . .
H67A H70B 3.0402 no . .
H67B H68A 2.3585 no . .
H67B H68B 2.8589 no . .
H67B H69B 3.0677 no . .
H67B H70A 2.9702 no . .
H67B H70B 2.3116 no . .
H68A H69A 2.3666 no . .
H68A H69B 2.8546 no . .
H68A H70A 2.4735 no . .
H68A H70B 3.0323 no . .
H68B H69A 2.3092 no . .
H68B H69B 2.3719 no . .
H68B H70A 3.5548 no . .
H69A H70A 2.3972 no . .
H69A H70B 2.8545 no . .
H69A H71A 2.9954 no . .
H69A H71B 2.5410 no . .
H69B H70A 2.8539 no . .
H69B H70B 2.3370 no . .
H69B H71A 2.6340 no . .
H69B H71B 3.0848 no . .
H70A H71A 2.8515 no . .
H70A H71B 2.3686 no . .
H70A H72A 2.9850 no . .
H70A H72B 2.5060 no . .
H70B H71A 2.3562 no . .
H70B H71B 2.8518 no . .
H70B H72A 2.5384 no . .
H70B H72B 2.9848 no . .
H71A H72A 2.3502 no . .
H71A H72B 2.8467 no . .
H71A H73A 2.5722 no . .
H71A H73B 3.0348 no . .
H71B H72A 2.8468 no . .
H71B H72B 2.3627 no . .
H71B H73A 3.0087 no . .
H71B H73B 2.5578 no . .
H72A H73A 2.3594 no . .
H72A H73B 2.8483 no . .
H72A H74A 2.5406 no . .
H72A H74B 3.0060 no . .
H72B H73A 2.8482 no . .
H72B H73B 2.3580 no . .
H72B H74A 3.0009 no . .
H72B H74B 2.5476 no . .
H73A H74A 2.3471 no . .
H73A H74B 2.8368 no . .
H73A H75A 2.9845 no . .
H73A H75B 2.5696 no . .
H73B H74A 2.8370 no . .
H73B H74B 2.3429 no . .
H73B H75A 2.5412 no . .
H73B H75B 3.0411 no . .
H74A H75A 2.8475 no . .
H74A H75B 2.3449 no . .
H74A H76A 3.0103 no . .
H74A H76B 2.5790 no . .
H74B H75A 2.3710 no . .
H74B H75B 2.8472 no . .
H74B H76A 2.5164 no . .
H74B H76B 3.0025 no . .
H75A H76A 2.3714 no . .
H75A H76B 2.8495 no . .
H75A H77A 2.9767 no . .
H75A H77B 2.5718 no . .
H75B H76A 2.8493 no . .
H75B H76B 2.3491 no . .
H75B H77A 2.5649 no . .
H75B H77B 3.0700 no . .
H76A H77A 2.8481 no . .
H76A H77B 2.3443 no . .
H76A H78B 3.0325 no . .
H76A H78C 2.5695 no . .
H76B H77A 2.3726 no . .
H76B H77B 2.8480 no . .
H76B H78A 3.5866 no . .
H76B H78B 2.5306 no . .
H76B H78C 2.9861 no . .
H77A H78A 2.3222 no . .
H77A H78B 2.3430 no . .
H77A H78C 2.8354 no . .
H77B H78A 2.3249 no . .
H77B H78B 2.8356 no . .
H77B H78C 2.3402 no . .
H79A H80A 2.3325 no . .
H79A H80B 2.8653 no . .
H79A H81A 2.4848 no . .
H79A H81B 3.5520 no . .
H79A H82B 3.3285 no . .
H79A H83A 2.9888 no . .
H79A H84A 2.2645 no . .
H79A H84B 3.2248 no . .
H79A H87A 2.3445 no . .
H79A H87B 2.7825 no . .
H79B H80A 2.8641 no . .
H79B H80B 2.4322 no . .
H79B H81A 2.7224 no . .
H79B H81B 3.5710 no . .
H79B H82B 2.2451 no . .
H79B H82C 3.2268 no . .
H79B H83A 3.5581 no . .
H79B H87A 2.8738 no . .
H79B H87B 2.3255 no . .
H79B H91A 3.1134 no . .
H79B H91B 3.5640 no . .
H79B H92A 2.6919 no . .
H79B H92B 2.2160 no . .
H80A H81A 2.4359 no . .
H80A H81B 2.2702 no . .
H80A H82C 3.5740 no . .
H80A H83A 2.2045 no . .
H80A H84A 2.9008 no . .
H80A H85B 3.4960 no . .
H80A H91A 3.1266 no . .
H80B H81A 2.8549 no . .
H80B H81B 2.4451 no . .
H80B H82A 3.5812 no . .
H80B H82B 2.9159 no . .
H80B H82C 2.5192 no . .
H80B H83A 2.7291 no . .
H80B H91A 2.2062 no . .
H80B H92B 2.5573 no . .
H81A H82A 2.3326 no . .
H81A H82B 2.3534 no . .
H81A H82C 2.8443 no . .
H81B H82A 2.3348 no . .
H81B H82B 2.8445 no . .
H81B H82C 2.3517 no . .
H82B H92B 2.8387 no . .
H82C H92B 3.0650 no . .
H83A H84A 2.4108 no . .
H83A H84B 2.8516 no . .
H83A H85A 2.7633 no . .
H83A H85B 2.4159 no . .
H83A H87A 3.5691 no . .
H83A H88A 3.5644 no . .
H83A H91A 2.3496 no . .
H83A H91B 2.9955 no . .
H83B H84A 2.8537 no . .
H83B H84B 2.3231 no . .
H83B H85A 2.4613 no . .
H83B H85B 3.0446 no . .
H83B H87A 3.1014 no . .
H83B H88A 2.1453 no . .
H83B H88B 3.1603 no . .
H83B H91A 2.6567 no . .
H83B H91B 2.3508 no . .
H84A H85A 2.8584 no . .
H84A H85B 2.3440 no . .
H84A H86B 3.1051 no . .
H84A H86C 2.6349 no . .
H84A H87A 2.6990 no . .
H84B H85A 2.3975 no . .
H84B H85B 2.8594 no . .
H84B H86B 2.5674 no . .
H84B H86C 3.0010 no . .
H84B H87A 2.2785 no . .
H84B H88A 2.6144 no . .
H84B H90B 2.7543 no . .
H84B H90C 2.9534 no . .
H85A H86A 2.3341 no . .
H85A H86B 2.3511 no . .
H85A H86C 2.8440 no . .
H85B H86A 2.3321 no . .
H85B H86B 2.8438 no . .
H85B H86C 2.3530 no . .
H87A H88A 2.4567 no . .
H87A H88B 2.8568 no . .
H87A H89A 2.7179 no . .
H87A H89B 3.5648 no . .
H87A H90B 2.2204 no . .
H87A H90C 3.2065 no . .
H87A H91B 3.5736 no . .
H87B H88A 2.8582 no . .
H87B H88B 2.3055 no . .
H87B H89A 2.5761 no . .
H87B H90B 3.3745 no . .
H87B H91B 2.9957 no . .
H87B H92A 2.2558 no . .
H87B H92B 3.1792 no . .
H88A H89A 2.8835 no . .
H88A H89B 2.4652 no . .
H88A H90B 2.9537 no . .
H88A H90C 2.5508 no . .
H88A H91B 2.6476 no . .
H88B H89A 2.4581 no . .
H88B H89B 2.3132 no . .
H88B H91B 2.2302 no . .
H88B H92A 2.8555 no . .
H88B H93A 3.5410 no . .
H89A H90A 2.3439 no . .
H89A H90B 2.3635 no . .
H89A H90C 2.8526 no . .
H89B H90A 2.3462 no . .
H89B H90B 2.8527 no . .
H89B H90C 2.3612 no . .
H91A H92A 2.8606 no . .
H91A H92B 2.3430 no . .
H91A H93A 3.0259 no . .
H91A H93B 2.4018 no . .
H91B H92A 2.4011 no . .
H91B H92B 2.8591 no . .
H91B H93A 2.4323 no . .
H91B H93B 2.7498 no . .
H92A H93A 2.3387 no . .
H92A H93B 2.8637 no . .
H92A H94B 3.0978 no . .
H92A H94C 2.6210 no . .
H92B H93A 2.8649 no . .
H92B H93B 2.4165 no . .
H92B H94A 3.5836 no . .
H92B H94B 2.5131 no . .
H92B H94C 2.9477 no . .
H93A H94A 2.3616 no . .
H93A H94B 2.8637 no . .
H93A H94C 2.3748 no . .
H93B H94A 2.3613 no . .
H93B H94B 2.3751 no . .
H93B H94C 2.8638 no . .
O1 H32A 3.4758 no . .
O1 H33A 2.8111 no . 1_455
O1 H33B 3.5356 no . 1_455
O1 H34A 3.2786 no . .
O1 H35C 3.1148 no . .
O1 H36B 3.1463 no . 1_455
O1 H44B 2.4267 no . 1_455
O1 H46B 3.4568 no . 1_455
O2 H33B 3.4643 no . 1_455
O2 H34B 2.9878 no . 1_455
O2 H87B 2.6315 no . 1_445
O2 H89A 3.0496 no . 1_445
O2 H91B 3.4284 no . 1_545
O2 H92A 3.4767 no . 1_445
O2 H93A 3.0978 no . 1_545
O2 H93B 3.3743 no . 1_545
O3 H15A 3.5984 no . 2_766
O3 H15B 3.5336 no . 2_766
O3 H90C 3.2341 no . 1_545
O4 H15B 3.0767 no . 2_766
O4 H65A 3.0048 no . 1_545
O4 H65B 3.1336 no . 1_545
O5 H15B 2.9302 no . 2_766
O5 H16B 2.5796 no . 2_766
O5 H18A 2.4928 no . 2_766
O6 H12A 3.1894 no . 2_766
O6 H13A 2.8377 no . 2_666
O6 H14B 2.9224 no . 2_666
O6 H64A 2.4721 no . 2_676
O6 H64B 3.5202 no . 2_676
O7 H12A 3.4373 no . 2_766
O7 H57A 2.9947 no . .
O7 H58A 2.5636 no . .
O7 H58B 3.5578 no . .
O7 H63A 2.5470 no . 2_676
O7 H64A 3.4426 no . 2_676
O8 H14A 3.2569 no . 2_766
O8 H39B 2.7777 no . .
O8 H39C 3.2262 no . .
O9 H79B 3.4368 no . 1_455
O9 H80B 2.8274 no . .
O9 H81A 3.2704 no . 1_455
O9 H82B 3.1456 no . 1_455
O9 H83A 3.3145 no . .
O9 H91A 2.4395 no . .
O9 H93B 3.3479 no . .
O10 H40A 2.6838 no . .
O10 H42B 3.0681 no . .
O10 H44A 3.2376 no . 1_455
O10 H45A 3.5854 no . .
O10 H46A 3.1391 no . 1_455
O10 H46B 3.4928 no . 1_455
O10 H80A 3.4942 no . .
O10 H81B 3.0485 no . .
O11 H43B 3.5496 no . 1_455
O11 H62B 2.8203 no . 2_676
O12 H13B 2.6373 no . 2_666
O12 H18B 2.6180 no . 1_455
O12 H19A 3.3978 no . 1_455
O12 H43B 3.2521 no . 1_455
O13 H12B 2.6301 no . 2_666
O13 H62A 2.6456 no . 2_576
O13 H63B 2.8846 no . 2_576
O13 H64B 3.4722 no . 2_676
O14 H58B 2.5207 no . 2_676
O14 H60A 2.8485 no . 2_676
O14 H61A 2.7518 no . 2_676
O15 H11B 3.4390 no . 1_465
O15 H61A 3.1878 no . 2_676
O15 H86B 2.9807 no . 1_455
O16 H61A 3.5305 no . 2_676
O16 H61B 3.3690 no . 2_676
O16 H86B 3.3403 no . 1_455
O16 H86C 3.0441 no . 1_455
O17 H4 2.6526 no . .
O17 H36A 2.4372 no . 1_455
O17 H36B 3.3471 no . 1_455
O17 H38A 3.4041 no . 1_455
O17 H40A 3.2791 no . .
O17 H40B 2.7336 no . .
O17 H41B 3.5963 no . 1_455
O17 H42B 3.2581 no . .
O17 H43C 2.6978 no . .
O17 H44A 3.2562 no . 1_455
O17 H54 2.7624 no . .
O18 H30A 3.1356 no . 2_565
O18 H30B 3.2622 no . 2_565
O18 H31A 2.7226 no . 2_565
O18 H32A 2.3649 no . .
O18 H32B 3.5679 no . .
O18 H35C 2.5399 no . .
O18 H40A 3.0786 no . .
O18 H45A 3.0804 no . .
O18 H45B 3.0341 no . .
O18 H46B 3.0044 no . 1_455
O18 H67A 2.9639 no . .
O18 H67B 3.5277 no . .
O19 H7A 2.6372 no . 1_565
O19 H51 2.5827 no . .
O19 H66B 3.5707 no . .
O19 H83A 3.3588 no . .
O19 H83B 2.4825 no . .
O19 H85A 3.5792 no . .
O19 H87A 2.6999 no . 1_455
O19 H87B 3.2159 no . 1_455
O19 H89A 3.2261 no . 1_455
O19 H90B 2.7150 no . 1_455
O19 H91A 3.5056 no . .
O19 H91B 3.1128 no . .
O20 H20B 3.0318 no . 1_565
O20 H77A 3.2458 no . 2_775
O20 H77B 3.0815 no . 2_775
O20 H78A 2.6989 no . 2_775
O20 H79A 3.5961 no . 1_455
O20 H79B 2.3633 no . 1_455
O20 H82B 2.5455 no . 1_455
O20 H87B 3.0291 no . 1_455
O20 H92A 3.0470 no . 1_455
O20 H92B 3.0579 no . 1_455
O20 H93B 2.9352 no . .
N1 H33B 3.5903 no . 1_455
N1 H38B 3.4324 no . 1_455
N1 H88A 3.4108 no . 1_545
N1 H88B 3.1878 no . 1_545
N1 H89A 2.8955 no . 1_445
N1 H91B 3.2225 no . 1_545
N2 H32A 3.4318 no . .
N2 H32B 2.5844 no . .
N2 H34A 3.1792 no . .
N2 H36A 3.3684 no . 1_455
N2 H36B 2.7187 no . 1_455
N2 H38B 3.4917 no . 1_455
N2 H44B 3.4811 no . 1_455
N3 H33A 2.9343 no . 1_455
N3 H33B 3.5458 no . 1_455
N3 H34B 3.2910 no . 1_455
N3 H93A 2.8470 no . 1_545
N5 H41A 3.1263 no . 1_455
N5 H41B 3.3364 no . 1_455
N5 H42B 2.9230 no . .
N5 H44A 3.3176 no . 1_455
N5 H80A 3.5617 no . .
N5 H85B 3.5851 no . .
N6 H79A 2.6137 no . 1_455
N6 H79B 3.4414 no . 1_455
N6 H81A 3.3171 no . 1_455
N6 H83A 2.7156 no . .
N6 H83B 3.3605 no . .
N6 H87A 3.5698 no . 1_455
N6 H91A 3.3386 no . .
N7 H46A 2.8032 no . 1_455
N7 H80A 3.5654 no . .
N7 H80B 2.9587 no . .
N7 H81B 3.2848 no . .
N7 H82C 3.5787 no . .
C1 H33A 3.3516 no . 1_455
C1 H33B 3.0429 no . 1_455
C1 H34A 3.1999 no . .
C1 H36B 3.3173 no . 1_455
C1 H89A 3.3249 no . 1_445
C1 H93A 3.4317 no . 1_545
C2 H32B 3.2628 no . .
C2 H33A 3.1837 no . 1_455
C2 H33B 3.2904 no . 1_455
C2 H34A 2.9058 no . .
C2 H36B 2.7584 no . 1_455
C2 H44B 3.0650 no . 1_455
C3 H32B 3.0651 no . .
C3 H34A 3.5960 no . .
C3 H36B 3.2476 no . 1_455
C3 H37A 3.4780 no . .
C3 H38A 3.2007 no . 1_455
C3 H38B 2.9749 no . 1_455
C3 H89B 3.5237 no . 1_545
C4 H32B 3.3348 no . .
C4 H37A 2.9100 no . .
C4 H38A 2.9579 no . 1_455
C4 H38B 3.3172 no . 1_455
C4 H89B 3.5278 no . 1_545
C5 H37A 3.4255 no . .
C5 H38A 3.3617 no . 1_455
C5 H39B 3.0609 no . .
C5 H89B 3.5126 no . 1_545
C6 H88A 3.4772 no . 1_545
C6 H89B 3.4798 no . 1_545
C6 H90C 3.3846 no . 1_545
C7 H38B 3.3500 no . 1_455
C7 H88A 2.8120 no . 1_545
C7 H88B 3.5245 no . 1_545
C7 H89B 3.4867 no . 1_545
C7 H90A 3.3029 no . 1_445
C8 H38B 2.9633 no . 1_455
C8 H88A 3.1683 no . 1_545
C8 H88B 3.1964 no . 1_545
C8 H89A 3.5564 no . 1_445
C8 H89B 3.5285 no . 1_545
C9 H33A 3.1667 no . 1_455
C9 H33B 3.1188 no . 1_455
C9 H34B 3.1744 no . 1_455
C9 H89A 3.4650 no . 1_445
C9 H91B 3.5697 no . 1_545
C9 H93A 2.7847 no . 1_545
C10 H66B 3.3658 no . 1_545
C10 H85A 3.5566 no . 1_545
C10 H90C 3.4017 no . 1_545
C11 H15A 3.3911 no . 2_766
C11 H15B 3.3063 no . 2_766
C11 H65A 3.3060 no . 1_545
C11 H86B 3.4563 no . 1_545
C12 H15B 3.2542 no . 2_766
C12 H18A 3.3369 no . 2_766
C12 H61B 3.5486 no . 2_666
C12 H63B 3.3320 no . 1_645
C12 H64B 3.5095 no . 1_545
C12 H65A 3.2107 no . 1_545
C13 H17B 3.2928 no . 2_666
C13 H18A 2.8087 no . 2_766
C13 H18B 3.4242 no . 2_766
C13 H58A 3.4834 no . 2_666
C13 H64B 3.2856 no . 1_545
C14 H16A 3.5057 no . 2_666
C14 H16B 3.2676 no . 2_766
C14 H17B 3.0638 no . 2_666
C14 H18A 3.0366 no . 2_766
C14 H39A 3.4620 no . 2_766
C14 H39C 3.5604 no . 2_766
C15 H11B 3.0053 no . 2_766
C15 H12A 3.2713 no . 2_766
C15 H16B 3.3029 no . 2_766
C15 H64A 3.0326 no . 2_676
C16 H12A 3.5731 no . 2_766
C16 H14B 2.9620 no . 2_666
C16 H15B 3.3396 no . 2_766
C17 H14B 3.0919 no . 2_666
C17 H39A 3.0375 no . 1_455
C17 H39C 3.5821 no . 1_455
C17 H58A 2.9129 no . .
C18 H12A 3.3642 no . 2_766
C18 H13B 3.0168 no . 2_766
C18 H14A 3.4906 no . 2_766
C18 H57A 3.5342 no . .
C18 H59A 3.4981 no . 1_655
C18 H63A 3.2062 no . 2_676
C19 H39B 3.3885 no . .
C19 H39C 3.1567 no . .
C19 H43C 3.4150 no . .
C20 H34B 3.3960 no . 1_455
C20 H35B 3.3010 no . 1_455
C20 H77A 3.4971 no . 2_765
C20 H93A 3.2051 no . 1_545
C20 H93B 3.5829 no . 1_545
C20 H94A 3.2591 no . 1_545
C21 H28A 3.1576 no . 2_565
C21 H30A 3.3236 no . 2_565
C21 H35B 3.5626 no . 1_455
C21 H94A 3.2360 no . 1_545
C22 H27B 3.5438 no . 1_655
C22 H28A 3.1900 no . 2_565
C22 H77A 3.4082 no . 2_765
C22 H94A 3.5864 no . 1_545
C23 H26A 3.3156 no . 2_565
C23 H35B 3.5045 no . 1_455
C23 H78B 3.4869 no . 2_765
C23 H94C 3.4007 no . 1_445
C24 H26A 3.1937 no . 2_565
C24 H29A 3.5727 no . 1_655
C24 H29B 3.4869 no . 1_655
C24 H78B 3.4179 no . 2_765
C25 H24B 3.3504 no . 2_565
C25 H73A 3.5801 no . 2_665
C26 H24B 3.1976 no . 2_565
C26 H31B 3.5518 no . 1_655
C26 H31C 3.5287 no . 1_655
C26 H73A 3.2644 no . 2_665
C27 H22B 3.4832 no . 1_455
C27 H22B 3.3192 no . 2_565
C27 H24B 3.5792 no . 2_565
C27 H74A 3.4272 no . 2_665
C27 H75B 3.5800 no . 2_665
C28 H21A 3.4396 no . 2_565
C28 H22B 3.2256 no . 2_565
C28 H47C 3.4426 no . 2_665
C28 H74A 3.3404 no . 2_665
C29 H22B 3.5803 no . 2_565
C29 H24A 3.5629 no . 1_455
C29 H24B 3.4982 no . 1_455
C30 H69B 3.3781 no . 2_565
C31 H26A 3.4866 no . 1_455
C31 H26B 3.5593 no . 1_455
C31 H35C 3.3256 no . 2_565
C31 H47C 3.0942 no . 2_565
C31 H70B 3.5286 no . 2_565
C33 H3 3.5926 no . 1_655
C33 H89A 3.5088 no . 1_545
C34 H20A 3.2817 no . 1_655
C34 H88B 3.1121 no . 1_545
C34 H92A 3.4309 no . 1_545
C35 H20A 3.2000 no . 1_655
C35 H31A 3.3542 no . 2_565
C35 H31B 3.4696 no . 2_565
C35 H94C 3.3472 no . 1_545
C37 H4 3.3305 no . .
C37 H19A 3.3837 no . .
C37 H89B 3.3400 no . 1_545
C38 H89B 3.3452 no . 1_545
C38 H90A 3.3101 no . 1_545
C39 H14A 2.8660 no . 2_766
C39 H17A 3.2401 no . 1_655
C39 H17B 3.2695 no . 1_655
C39 H19A 3.1035 no . .
C39 H89B 3.5771 no . 1_545
C39 H90A 3.0779 no . 1_545
C41 H81A 3.4296 no . .
C41 H81B 3.5043 no . .
C42 H80A 3.0696 no . .
C42 H84A 3.4540 no . .
C42 H85B 3.4149 no . .
C43 H19A 3.4599 no . .
C43 H59B 3.2924 no . 1_655
C43 H85B 3.4491 no . .
C43 H86C 3.3651 no . .
C45 H31A 3.5615 no . 2_565
C45 H81B 3.4738 no . .
C46 H67A 2.9230 no . 1_655
C46 H82A 3.3780 no . .
C47 H28B 3.2749 no . 2_665
C47 H31A 3.3454 no . 2_565
C47 H31C 3.5412 no . 2_565
C47 H67A 3.2854 no . 1_655
C47 H68B 3.4213 no . 1_655
C47 H70B 3.3109 no . .
C47 H72A 3.0187 no . .
C47 H82A 3.1598 no . .
C48 H41A 3.5285 no . 1_455
C48 H42B 3.3522 no . .
C48 H80A 3.0336 no . .
C48 H80B 3.3081 no . .
C48 H81A 3.2391 no . 1_455
C48 H83A 3.3434 no . .
C49 H79A 3.2414 no . 1_455
C49 H80A 3.3064 no . .
C49 H80B 3.1459 no . .
C49 H81A 2.9700 no . 1_455
C49 H83A 2.8288 no . .
C49 H91A 2.9961 no . .
C50 H42A 3.5782 no . 1_455
C50 H79A 3.1176 no . 1_455
C50 H83A 3.1226 no . .
C50 H84A 3.4928 no . 1_455
C50 H85A 3.3222 no . .
C50 H85B 2.9781 no . .
C51 H79A 3.4410 no . 1_455
C51 H84A 3.0084 no . 1_455
C51 H85A 2.9635 no . .
C51 H85B 3.1841 no . .
C52 H84A 3.5283 no . 1_455
C52 H85A 3.2404 no . .
C52 H85B 3.3731 no . .
C52 H86C 3.2285 no . 1_455
C53 H43B 3.5793 no . 1_455
C53 H85B 3.4725 no . .
C54 H41B 2.9983 no . 1_455
C54 H42A 3.5928 no . 1_455
C54 H43A 3.2432 no . .
C54 H85B 3.2690 no . .
C55 H41A 3.2634 no . 1_455
C55 H41B 3.2166 no . 1_455
C55 H42A 3.5174 no . 1_455
C55 H85B 3.0042 no . .
C56 H42B 3.4487 no . .
C56 H44A 3.4425 no . 1_455
C56 H46A 2.8802 no . 1_455
C56 H80A 3.1131 no . .
C56 H80B 3.1624 no . .
C56 H81B 3.1719 no . .
C57 H43B 3.3915 no . 1_455
C57 H62B 3.2991 no . 2_676
C58 H13B 3.1369 no . 2_666
C58 H17B 3.3524 no . .
C58 H62B 3.4443 no . 2_676
C58 H63A 3.2334 no . 2_676
C58 H64B 3.3030 no . 2_676
C59 H18B 3.0559 no . 1_455
C59 H43B 3.1818 no . 1_455
C59 H62A 3.3979 no . 2_576
C59 H86C 3.3470 no . 1_455
C60 H61A 3.4048 no . 2_676
C60 H62A 2.9818 no . 2_576
C61 H12B 3.0484 no . 2_666
C61 H60A 3.3266 no . 2_676
C61 H62A 3.3702 no . 2_576
C61 H63B 3.4598 no . 2_576
C61 H64B 3.4117 no . 2_676
C61 H65A 2.9692 no . 2_676
C62 H58B 3.1137 no . 2_676
C62 H59A 3.3380 no . 2_576
C62 H60A 3.3193 no . 2_676
C62 H60B 3.4703 no . 2_576
C62 H62A 3.2291 no . 2_576
C63 H12A 3.2265 no . 1_465
C63 H58A 3.5500 no . 2_676
C63 H58B 2.9403 no . 2_676
C64 H11B 3.5400 no . 1_465
C64 H12A 3.4514 no . 1_465
C64 H13A 3.3664 no . 1_565
C64 H58B 3.2905 no . 2_676
C64 H61A 3.3253 no . 2_676
C65 H10B 3.3498 no . 1_565
C65 H11A 3.5613 no . 1_565
C65 H12B 3.4932 no . 1_565
C65 H61A 3.3632 no . 2_676
C65 H61B 3.2628 no . 2_676
C65 H86B 3.5859 no . 1_455
C66 H10B 3.3671 no . 1_565
C66 H84B 3.5463 no . 1_455
C66 H86B 3.1136 no . 1_455
C66 H86C 3.4674 no . 1_455
C66 H90B 3.3053 no . 1_455
C67 H30B 3.5473 no . 2_565
C67 H46A 3.0608 no . 1_455
C67 H46B 3.5200 no . 1_455
C67 H47A 3.3385 no . 1_455
C67 H81B 3.3688 no . .
C67 H82C 3.2651 no . .
C68 H47A 3.2268 no . 1_455
C68 H75A 3.1892 no . 2_775
C68 H77B 3.3565 no . 2_775
C68 H82C 3.5161 no . .
C69 H30B 3.4080 no . 2_565
C69 H47A 3.4602 no . 1_455
C69 H75A 3.1791 no . 2_775
C70 H31C 3.5091 no . 2_565
C70 H47B 3.3661 no . .
C70 H73B 3.3165 no . 2_775
C70 H75A 3.5739 no . 2_775
C70 H82C 3.5048 no . .
C71 H31C 3.3932 no . 2_565
C71 H73B 3.2034 no . 2_775
C71 H76B 3.5401 no . 1_455
C72 H71B 3.3501 no . 2_775
C72 H73B 3.5636 no . 2_775
C73 H26B 3.2548 no . 2_665
C73 H71B 3.2143 no . 2_775
C73 H78B 3.5359 no . 1_455
C73 H78C 3.5892 no . 1_455
C74 H27B 3.4481 no . 2_665
C74 H28B 3.5738 no . 2_665
C74 H69A 3.5880 no . 1_655
C74 H69A 3.3397 no . 2_775
C74 H71B 3.5681 no . 2_775
C75 H27B 3.3473 no . 2_665
C75 H68A 3.4886 no . 2_775
C75 H69A 3.2101 no . 2_775
C75 H94B 3.4223 no . 2_775
C76 H69A 3.5280 no . 2_775
C76 H71B 3.5356 no . 1_655
C77 H20B 3.5868 no . 2_765
C77 H22A 3.3610 no . 2_765
C78 H23A 3.5014 no . 2_765
C78 H73A 3.5897 no . 1_655
C78 H73B 3.4976 no . 1_655
C78 H82B 3.3297 no . 2_875
C78 H94B 3.1740 no . 2_875
C80 H42A 3.5324 no . .
C80 H42B 3.4091 no . .
C81 H41A 3.1118 no . .
C81 H45A 3.3637 no . .
C81 H67B 3.2547 no . .
C82 H47B 3.3036 no . .
C82 H67B 3.1630 no . .
C82 H78A 3.3981 no . 2_875
C82 H78C 3.4742 no . 2_875
C84 H42A 3.3423 no . .
C84 H51 3.4034 no . 1_655
C84 H66A 3.2828 no . 1_655
C85 H10A 3.4909 no . 1_565
C85 H42A 3.4811 no . .
C85 H43A 3.3906 no . .
C86 H11A 3.4037 no . 1_565
C86 H43A 3.2665 no . .
C86 H59B 3.2953 no . 1_655
C86 H66A 3.0287 no . 1_655
C88 H7A 3.5065 no . 1_565
C88 H34A 3.4819 no . 1_565
C88 H34B 3.5219 no . 1_565
C89 H33B 3.1605 no . 1_565
C89 H37A 3.4969 no . 1_565
C89 H38B 3.2326 no . 1_565
C89 H39B 3.5415 no . 1_565
C90 H38B 3.3627 no . 1_565
C90 H39B 3.2191 no . 1_565
C90 H66A 3.4292 no . 1_655
C92 H34B 3.4965 no . 1_565
C92 H78A 3.5949 no . 2_875
C93 H20B 3.0147 no . 1_565
C93 H35A 3.4644 no . 1_565
C94 H20B 3.2555 no . 1_565
C94 H21B 3.4671 no . 1_565
C94 H23A 3.3375 no . 1_665
C94 H25A 3.1065 no . 1_665
C94 H35A 3.2036 no . 1_565
C94 H75B 3.2928 no . 2_775
C94 H78A 3.3666 no . 2_875
H3 C33 3.5926 no . 1_455
H3 H33A 2.7962 no . 1_455
H3 H35A 3.2116 no . .
H3 H35C 3.5148 no . .
H3 H93A 3.2166 no . 1_545
H4 O17 2.6526 no . .
H4 C37 3.3305 no . .
H4 H32B 3.1471 no . .
H4 H37A 2.6956 no . .
H4 H37B 3.0467 no . .
H4 H38A 3.0801 no . 1_455
H4 H40B 2.8908 no . .
H4 H43C 2.9780 no . .
H7 H46A 3.1625 no . 1_455
H7 H80B 2.8418 no . .
H7 H82A 3.2485 no . 1_455
H7 H82B 3.4917 no . 1_455
H7A O19 2.6372 no . 1_545
H7A C88 3.5065 no . 1_545
H7A H83B 3.1321 no . 1_545
H7A H88A 2.6342 no . 1_545
H7A H90A 3.1060 no . 1_445
H7A H90B 3.3288 no . 1_445
H10A C85 3.4909 no . 1_545
H10A H66B 3.4466 no . 1_545
H10A H83B 3.4240 no . 1_545
H10A H84B 3.0780 no . 1_545
H10A H85A 2.8435 no . 1_545
H10A H86B 3.2333 no . 1_545
H10A H88A 3.0546 no . 1_545
H10A H90C 2.7932 no . 1_545
H10B C65 3.3498 no . 1_545
H10B C66 3.3671 no . 1_545
H10B H65A 3.2840 no . 1_545
H10B H65B 2.9221 no . 1_545
H10B H66B 2.6016 no . 1_545
H10B H85A 3.5531 no . 1_545
H10B H90A 3.3713 no . 1_445
H11A C65 3.5613 no . 1_545
H11A C86 3.4037 no . 1_545
H11A H61B 3.0104 no . 2_666
H11A H63B 3.3499 no . 1_645
H11A H65A 2.8363 no . 1_545
H11A H66B 3.4268 no . 1_545
H11A H85A 3.4048 no . 1_545
H11A H86A 3.3120 no . 1_545
H11A H86B 2.7536 no . 1_545
H11B O15 3.4390 no . 1_645
H11B C15 3.0053 no . 2_766
H11B C64 3.5400 no . 1_645
H11B H15A 2.4761 no . 2_766
H11B H15B 2.6928 no . 2_766
H11B H64A 2.9071 no . 1_645
H11B H86B 3.4862 no . 1_545
H11B H90C 3.5838 no . 1_545
H12A O6 3.1894 no . 2_766
H12A O7 3.4373 no . 2_766
H12A C15 3.2713 no . 2_766
H12A C16 3.5731 no . 2_766
H12A C18 3.3642 no . 2_766
H12A C63 3.2265 no . 1_645
H12A C64 3.4514 no . 1_645
H12A H15A 3.4005 no . 2_766
H12A H15B 2.7229 no . 2_766
H12A H16B 3.1180 no . 2_766
H12A H18A 2.8909 no . 2_766
H12A H18B 3.2487 no . 2_766
H12A H63A 3.0146 no . 1_645
H12A H63B 2.8403 no . 1_645
H12A H64A 2.8310 no . 1_645
H12B O13 2.6301 no . 2_666
H12B C61 3.0484 no . 2_666
H12B C65 3.4932 no . 1_545
H12B H61A 3.3915 no . 2_666
H12B H61B 2.6047 no . 2_666
H12B H63B 2.9098 no . 1_645
H12B H64B 2.9890 no . 1_545
H12B H65A 2.6271 no . 1_545
H12B H65B 3.5593 no . 1_545
H13A O6 2.8377 no . 2_666
H13A C64 3.3664 no . 1_545
H13A H17B 2.8643 no . 2_666
H13A H58A 3.3617 no . 2_666
H13A H64A 3.0900 no . 1_545
H13A H64B 2.7311 no . 1_545
H13A H65A 3.5199 no . 1_545
H13A H65B 3.4041 no . 1_545
H13B O12 2.6373 no . 2_666
H13B C18 3.0168 no . 2_766
H13B C58 3.1369 no . 2_666
H13B H17B 2.9826 no . 2_666
H13B H18A 2.4117 no . 2_766
H13B H18B 2.7206 no . 2_766
H13B H39C 3.5351 no . 2_766
H13B H58A 2.7200 no . 2_666
H13B H58B 3.4773 no . 2_666
H13B H64B 3.2705 no . 1_545
H14A O8 3.2569 no . 2_766
H14A C18 3.4906 no . 2_766
H14A C39 2.8660 no . 2_766
H14A H16B 3.3503 no . 2_766
H14A H17B 2.8562 no . 2_666
H14A H18A 2.6351 no . 2_766
H14A H39A 2.6779 no . 2_766
H14A H39B 2.8019 no . 2_766
H14A H39C 2.6298 no . 2_766
H14B O6 2.9224 no . 2_666
H14B C16 2.9620 no . 2_666
H14B C17 3.0919 no . 2_666
H14B H14B 2.8523 no . 2_666
H14B H16A 2.5761 no . 2_666
H14B H17A 3.4601 no . 2_666
H14B H17B 2.4498 no . 2_666
H14B H39A 3.4122 no . 2_766
H15A O3 3.5984 no . 2_766
H15A C11 3.3911 no . 2_766
H15A H11B 2.4761 no . 2_766
H15A H12A 3.4005 no . 2_766
H15A H64A 2.7002 no . 2_676
H15A H65B 3.0936 no . 2_676
H15B O3 3.5336 no . 2_766
H15B O4 3.0767 no . 2_766
H15B O5 2.9302 no . 2_766
H15B C11 3.3063 no . 2_766
H15B C12 3.2542 no . 2_766
H15B C16 3.3396 no . 2_766
H15B H11B 2.6928 no . 2_766
H15B H12A 2.7229 no . 2_766
H15B H15B 3.3848 no . 2_766
H15B H16A 3.2774 no . 2_766
H15B H16B 2.5402 no . 2_766
H15B H18A 3.5993 no . 2_766
H15B H64A 3.3706 no . 2_676
H16A C14 3.5057 no . 2_666
H16A H14B 2.5761 no . 2_666
H16A H15B 3.2774 no . 2_766
H16B O5 2.5796 no . 2_766
H16B C14 3.2676 no . 2_766
H16B C15 3.3029 no . 2_766
H16B H12A 3.1180 no . 2_766
H16B H14A 3.3503 no . 2_766
H16B H15B 2.5402 no . 2_766
H16B H16B 3.5257 no . 2_766
H17A C39 3.2401 no . 1_455
H17A H14B 3.4601 no . 2_666
H17A H38A 3.3725 no . 1_455
H17A H39A 2.4571 no . 1_455
H17A H39C 3.3244 no . 1_455
H17A H58A 3.4396 no . .
H17B C13 3.2928 no . 2_666
H17B C14 3.0638 no . 2_666
H17B C39 3.2695 no . 1_455
H17B C58 3.3524 no . .
H17B H13A 2.8643 no . 2_666
H17B H13B 2.9826 no . 2_666
H17B H14A 2.8562 no . 2_666
H17B H14B 2.4498 no . 2_666
H17B H39A 2.7120 no . 1_455
H17B H39C 2.9386 no . 1_455
H17B H58A 2.3672 no . .
H18A O5 2.4928 no . 2_766
H18A C12 3.3369 no . 2_766
H18A C13 2.8087 no . 2_766
H18A C14 3.0366 no . 2_766
H18A H12A 2.8909 no . 2_766
H18A H13B 2.4117 no . 2_766
H18A H14A 2.6351 no . 2_766
H18A H15B 3.5993 no . 2_766
H18A H39C 3.4641 no . .
H18B O12 2.6180 no . 1_655
H18B C13 3.4242 no . 2_766
H18B C59 3.0559 no . 1_655
H18B H12A 3.2487 no . 2_766
H18B H13B 2.7206 no . 2_766
H18B H57A 3.4309 no . .
H18B H59A 2.5251 no . 1_655
H18B H63A 2.8615 no . 2_676
H19A O12 3.3978 no . 1_655
H19A C37 3.3837 no . .
H19A C39 3.1035 no . .
H19A C43 3.4599 no . .
H19A H37A 3.3517 no . .
H19A H37B 2.7154 no . .
H19A H39B 2.9764 no . .
H19A H39C 2.4524 no . .
H19A H43B 3.2277 no . .
H19A H43C 2.8562 no . .
H19B H38A 3.0515 no . 1_455
H19B H43C 3.0531 no . .
H19B H57A 2.9652 no . .
H20A C34 3.2817 no . 1_455
H20A C35 3.2000 no . 1_455
H20A H33A 3.4442 no . 1_455
H20A H34B 2.6706 no . 1_455
H20A H35A 3.3458 no . 1_455
H20A H35B 2.6032 no . 1_455
H20A H92A 3.5387 no . 1_445
H20A H94C 3.1906 no . 1_445
H20B O20 3.0318 no . 1_545
H20B C77 3.5868 no . 2_765
H20B C93 3.0147 no . 1_545
H20B C94 3.2555 no . 1_545
H20B H77A 2.6799 no . 2_765
H20B H93A 2.6947 no . 1_545
H20B H93B 2.7210 no . 1_545
H20B H94A 2.6137 no . 1_545
H21A C28 3.4396 no . 2_565
H21A H28A 2.5098 no . 2_565
H21A H30A 2.8383 no . 2_565
H21A H35B 3.0340 no . 1_455
H21B C94 3.4671 no . 1_545
H21B H28A 3.3554 no . 2_565
H21B H29A 3.4422 no . 2_565
H21B H30A 2.8841 no . 2_565
H21B H35A 3.0934 no . .
H21B H93A 3.5282 no . 1_545
H21B H94A 2.6735 no . 1_545
H21B H94C 3.5691 no . 1_545
H22A C77 3.3610 no . 2_765
H22A H27A 3.4394 no . 1_655
H22A H27B 2.9559 no . 1_655
H22A H75B 3.3955 no . 2_765
H22A H76B 3.3069 no . 2_765
H22A H77A 2.5492 no . 2_765
H22A H78B 3.4275 no . 2_765
H22A H94A 2.9995 no . 1_545
H22B C27 3.4832 no . 1_655
H22B C27 3.3192 no . 2_565
H22B C28 3.2256 no . 2_565
H22B C29 3.5803 no . 2_565
H22B H26A 3.3255 no . 2_565
H22B H27A 2.8493 no . 1_655
H22B H27A 2.7267 no . 2_565
H22B H27B 3.1779 no . 1_655
H22B H28A 2.6252 no . 2_565
H22B H29A 3.0399 no . 2_565
H23A C78 3.5014 no . 2_765
H23A C94 3.3375 no . 1_445
H23A H35A 3.5590 no . 1_455
H23A H35B 3.3048 no . 1_455
H23A H77A 3.4108 no . 2_765
H23A H78A 3.3987 no . 2_765
H23A H78B 2.8720 no . 2_765
H23A H94B 3.4340 no . 1_445
H23A H94C 2.5186 no . 1_445
H23B H26A 2.7538 no . 2_565
H23B H28A 3.1316 no . 2_565
H23B H31B 2.9553 no . 2_465
H23B H35A 3.4995 no . 1_455
H23B H35B 2.8519 no . 1_455
H23B H94C 3.5261 no . 1_445
H24A C29 3.5629 no . 1_655
H24A H29A 3.3518 no . 1_655
H24A H29B 2.8458 no . 1_655
H24A H73A 3.3581 no . 2_665
H24A H76B 3.1518 no . 2_765
H24A H78B 2.7701 no . 2_765
H24B C25 3.3504 no . 2_565
H24B C26 3.1976 no . 2_565
H24B C27 3.5792 no . 2_565
H24B C29 3.4982 no . 1_655
H24B H24B 3.3508 no . 2_565
H24B H25B 2.7962 no . 2_565
H24B H26A 2.5451 no . 2_565
H24B H27A 3.0439 no . 2_565
H24B H29A 2.8650 no . 1_655
H24B H29B 3.1895 no . 1_655
H25A C94 3.1065 no . 1_445
H25A H73A 3.1574 no . 2_665
H25A H75B 3.0617 no . 2_665
H25A H78B 3.2883 no . 2_765
H25A H94A 2.7970 no . 1_445
H25A H94B 3.0836 no . 1_445
H25A H94C 2.9160 no . 1_445
H25B H24B 2.7962 no . 2_565
H25B H26A 3.1045 no . 2_565
H25B H29A 3.0218 no . 2_465
H25B H31B 3.2046 no . 2_465
H26A C23 3.3156 no . 2_565
H26A C24 3.1937 no . 2_565
H26A C31 3.4866 no . 1_655
H26A H22B 3.3255 no . 2_565
H26A H23B 2.7538 no . 2_565
H26A H24B 2.5451 no . 2_565
H26A H25B 3.1045 no . 2_565
H26A H31B 2.8440 no . 1_655
H26A H31C 3.2297 no . 1_655
H26B C31 3.5593 no . 1_655
H26B C73 3.2548 no . 2_665
H26B H31B 3.3330 no . 1_655
H26B H31C 2.8873 no . 1_655
H26B H71A 3.4225 no . 2_665
H26B H72A 3.1791 no . 2_665
H26B H73A 2.4577 no . 2_665
H26B H74A 3.3037 no . 2_665
H27A H22A 3.4394 no . 1_455
H27A H22B 2.8493 no . 1_455
H27A H22B 2.7267 no . 2_565
H27A H24B 3.0439 no . 2_565
H27A H27A 3.0460 no . 2_465
H27A H29A 3.1806 no . 2_465
H27B C22 3.5438 no . 1_455
H27B C74 3.4481 no . 2_665
H27B C75 3.3473 no . 2_665
H27B H22A 2.9559 no . 1_455
H27B H22B 3.1779 no . 1_455
H27B H73A 3.3981 no . 2_665
H27B H74A 2.8608 no . 2_665
H27B H75B 2.6717 no . 2_665
H27B H76B 3.2879 no . 2_665
H28A C21 3.1576 no . 2_565
H28A C22 3.1900 no . 2_565
H28A H21A 2.5098 no . 2_565
H28A H21B 3.3554 no . 2_565
H28A H22B 2.6252 no . 2_565
H28A H23B 3.1316 no . 2_565
H28A H47C 3.1607 no . 2_665
H28B C47 3.2749 no . 2_665
H28B C74 3.5738 no . 2_665
H28B H47A 2.8626 no . 2_665
H28B H47C 2.7893 no . 2_665
H28B H69B 3.3621 no . 2_565
H28B H72A 3.1698 no . 2_665
H28B H74A 2.6490 no . 2_665
H29A C24 3.5727 no . 1_455
H29A H21B 3.4422 no . 2_565
H29A H22B 3.0399 no . 2_565
H29A H24A 3.3518 no . 1_455
H29A H24B 2.8650 no . 1_455
H29A H25B 3.0218 no . 2_465
H29A H27A 3.1806 no . 2_465
H29B C24 3.4869 no . 1_455
H29B H24A 2.8458 no . 1_455
H29B H24B 3.1895 no . 1_455
H29B H69B 3.3685 no . 2_565
H29B H71A 3.0766 no . 2_565
H29B H74A 3.3595 no . 2_665
H29B H76B 3.1767 no . 2_665
H30A O18 3.1356 no . 2_565
H30A C21 3.3236 no . 2_565
H30A H21A 2.8383 no . 2_565
H30A H21B 2.8841 no . 2_565
H30A H35C 3.2488 no . 2_565
H30A H46B 3.3777 no . 2_665
H30B O18 3.2622 no . 2_565
H30B C67 3.5473 no . 2_565
H30B C69 3.4080 no . 2_565
H30B H46B 3.1092 no . 2_665
H30B H47A 3.0227 no . 2_665
H30B H67A 2.7423 no . 2_565
H30B H69B 2.5493 no . 2_565
H30B H70B 3.4045 no . 2_565
H31A O18 2.7226 no . 2_565
H31A C35 3.3542 no . 2_565
H31A C45 3.5615 no . 2_565
H31A C47 3.3454 no . 2_565
H31A H35B 3.1895 no . 2_565
H31A H35C 2.7181 no . 2_565
H31A H45A 3.5809 no . 2_565
H31A H45B 2.8260 no . 2_565
H31A H47B 3.2540 no . 2_565
H31A H47C 2.6481 no . 2_565
H31A H70B 3.4253 no . 2_565
H31B C26 3.5518 no . 1_455
H31B C35 3.4696 no . 2_565
H31B H23B 2.9553 no . 2_465
H31B H25B 3.2046 no . 2_465
H31B H26A 2.8440 no . 1_455
H31B H26B 3.3330 no . 1_455
H31B H35A 3.5110 no . 2_565
H31B H35B 3.1217 no . 2_565
H31B H35C 3.2141 no . 2_565
H31B H47C 3.3632 no . 2_565
H31C C26 3.5287 no . 1_455
H31C C47 3.5412 no . 2_565
H31C C70 3.5091 no . 2_565
H31C C71 3.3932 no . 2_565
H31C H26A 3.2297 no . 1_455
H31C H26B 2.8873 no . 1_455
H31C H47B 3.4088 no . 2_565
H31C H47C 2.8089 no . 2_565
H31C H69B 3.4955 no . 2_565
H31C H70B 2.9092 no . 2_565
H31C H71A 2.7377 no . 2_565
H31C H72A 3.2245 no . 2_565
H32A O1 3.4758 no . .
H32A O18 2.3649 no . .
H32A N2 3.4318 no . .
H32B O18 3.5679 no . .
H32B N2 2.5844 no . .
H32B C2 3.2628 no . .
H32B C3 3.0651 no . .
H32B C4 3.3348 no . .
H32B H4 3.1471 no . .
H32B H89B 3.4739 no . 1_545
H33A O1 2.8111 no . 1_655
H33A N3 2.9343 no . 1_655
H33A C1 3.3516 no . 1_655
H33A C2 3.1837 no . 1_655
H33A C9 3.1667 no . 1_655
H33A H3 2.7962 no . 1_655
H33A H20A 3.4442 no . 1_655
H33B O1 3.5356 no . 1_655
H33B O2 3.4643 no . 1_655
H33B N1 3.5903 no . 1_655
H33B N3 3.5458 no . 1_655
H33B C1 3.0429 no . 1_655
H33B C2 3.2904 no . 1_655
H33B C9 3.1188 no . 1_655
H33B C89 3.1605 no . 1_545
H33B H88B 3.4291 no . 1_545
H33B H89A 2.6251 no . 1_545
H33B H89B 2.8519 no . 1_545
H34A O1 3.2786 no . .
H34A N2 3.1792 no . .
H34A C1 3.1999 no . .
H34A C2 2.9058 no . .
H34A C3 3.5960 no . .
H34A C88 3.4819 no . 1_545
H34A H88B 2.5790 no . 1_545
H34A H89B 3.4863 no . 1_545
H34A H92A 3.4633 no . 1_545
H34A H93A 3.2816 no . 1_545
H34B O2 2.9878 no . 1_655
H34B N3 3.2910 no . 1_655
H34B C9 3.1744 no . 1_655
H34B C20 3.3960 no . 1_655
H34B C88 3.5219 no . 1_545
H34B C92 3.4965 no . 1_545
H34B H20A 2.6706 no . 1_655
H34B H87B 3.2263 no . 1_545
H34B H88B 2.8016 no . 1_545
H34B H89A 3.3624 no . 1_545
H34B H92A 2.6244 no . 1_545
H34B H93A 3.3857 no . 1_545
H34B H94C 3.4045 no . 1_545
H35A C93 3.4644 no . 1_545
H35A C94 3.2036 no . 1_545
H35A H3 3.2116 no . .
H35A H20A 3.3458 no . 1_655
H35A H21B 3.0934 no . .
H35A H23A 3.5590 no . 1_655
H35A H23B 3.4995 no . 1_655
H35A H31B 3.5110 no . 2_565
H35A H93A 2.8997 no . 1_545
H35A H94A 3.2682 no . 1_545
H35A H94C 2.5691 no . 1_545
H35B C20 3.3010 no . 1_655
H35B C21 3.5626 no . 1_655
H35B C23 3.5045 no . 1_655
H35B H20A 2.6032 no . 1_655
H35B H21A 3.0340 no . 1_655
H35B H23A 3.3048 no . 1_655
H35B H23B 2.8519 no . 1_655
H35B H31A 3.1895 no . 2_565
H35B H31B 3.1217 no . 2_565
H35B H94C 3.4469 no . 1_545
H35C O1 3.1148 no . .
H35C O18 2.5399 no . .
H35C C31 3.3256 no . 2_565
H35C H3 3.5148 no . .
H35C H30A 3.2488 no . 2_565
H35C H31A 2.7181 no . 2_565
H35C H31B 3.2141 no . 2_565
H36A O17 2.4372 no . 1_655
H36A N2 3.3684 no . 1_655
H36A H54 3.3629 no . 1_655
H36B O1 3.1463 no . 1_655
H36B O17 3.3471 no . 1_655
H36B N2 2.7187 no . 1_655
H36B C1 3.3173 no . 1_655
H36B C2 2.7584 no . 1_655
H36B C3 3.2476 no . 1_655
H37A C3 3.4780 no . .
H37A C4 2.9100 no . .
H37A C5 3.4255 no . .
H37A C89 3.4969 no . 1_545
H37A H4 2.6956 no . .
H37A H19A 3.3517 no . .
H37A H89B 2.5994 no . 1_545
H37B H4 3.0467 no . .
H37B H19A 2.7154 no . .
H37B H57B 3.2770 no . 1_655
H38A O17 3.4041 no . 1_655
H38A C3 3.2007 no . 1_655
H38A C4 2.9579 no . 1_655
H38A C5 3.3617 no . 1_655
H38A H4 3.0801 no . 1_655
H38A H17A 3.3725 no . 1_655
H38A H19B 3.0515 no . 1_655
H38A H57B 3.4152 no . 1_655
H38B N1 3.4324 no . 1_655
H38B N2 3.4917 no . 1_655
H38B C3 2.9749 no . 1_655
H38B C4 3.3172 no . 1_655
H38B C7 3.3500 no . 1_655
H38B C8 2.9633 no . 1_655
H38B C89 3.2326 no . 1_545
H38B C90 3.3627 no . 1_545
H38B H89A 3.0136 no . 1_545
H38B H89B 2.8516 no . 1_545
H38B H90A 2.6585 no . 1_545
H39A C14 3.4620 no . 2_766
H39A C17 3.0375 no . 1_655
H39A H14A 2.6779 no . 2_766
H39A H14B 3.4122 no . 2_766
H39A H17A 2.4571 no . 1_655
H39A H17B 2.7120 no . 1_655
H39A H90A 2.9159 no . 1_545
H39B O8 2.7777 no . .
H39B C5 3.0609 no . .
H39B C19 3.3885 no . .
H39B C89 3.5415 no . 1_545
H39B C90 3.2191 no . 1_545
H39B H14A 2.8019 no . 2_766
H39B H19A 2.9764 no . .
H39B H89B 2.9331 no . 1_545
H39B H90A 2.6676 no . 1_545
H39B H90C 3.1377 no . 1_545
H39C O8 3.2262 no . .
H39C C14 3.5604 no . 2_766
H39C C17 3.5821 no . 1_655
H39C C19 3.1567 no . .
H39C H13B 3.5351 no . 2_766
H39C H14A 2.6298 no . 2_766
H39C H17A 3.3244 no . 1_655
H39C H17B 2.9386 no . 1_655
H39C H18A 3.4641 no . .
H39C H19A 2.4524 no . .
H39C H57B 3.4370 no . 1_655
H39C H58A 3.2397 no . 1_655
H40A O10 2.6838 no . .
H40A O17 3.2791 no . .
H40A O18 3.0786 no . .
H40A H81B 3.1054 no . .
H40B O17 2.7336 no . .
H40B H4 2.8908 no . .
H41A N5 3.1263 no . 1_655
H41A C48 3.5285 no . 1_655
H41A C55 3.2634 no . 1_655
H41A C81 3.1118 no . .
H41A H80A 3.4187 no . .
H41A H81A 2.5425 no . .
H41A H81B 2.8328 no . .
H41B O17 3.5963 no . 1_655
H41B N5 3.3364 no . 1_655
H41B C54 2.9983 no . 1_655
H41B C55 3.2166 no . 1_655
H41B H54 2.8057 no . 1_655
H41B H57B 3.1724 no . 1_655
H42A C50 3.5782 no . 1_655
H42A C54 3.5928 no . 1_655
H42A C55 3.5174 no . 1_655
H42A C80 3.5324 no . .
H42A C84 3.3423 no . .
H42A C85 3.4811 no . .
H42A H79A 3.3393 no . .
H42A H80A 2.7768 no . .
H42A H81A 3.4418 no . .
H42A H84A 2.5532 no . .
H42A H85B 3.0173 no . .
H42A H86C 3.1320 no . .
H42B O10 3.0681 no . .
H42B O17 3.2581 no . .
H42B N5 2.9230 no . .
H42B C48 3.3522 no . .
H42B C56 3.4487 no . .
H42B C80 3.4091 no . .
H42B H80A 2.5222 no . .
H42B H81B 3.2818 no . .
H42B H84A 3.5884 no . .
H42B H85B 3.2505 no . .
H43A C54 3.2432 no . .
H43A C85 3.3906 no . .
H43A C86 3.2665 no . .
H43A H54 3.0255 no . .
H43A H59A 3.3499 no . 1_655
H43A H59B 3.1300 no . 1_655
H43A H85B 2.6967 no . .
H43A H86A 3.1996 no . .
H43A H86C 2.8003 no . .
H43B O11 3.5496 no . 1_655
H43B O12 3.2521 no . 1_655
H43B C53 3.5793 no . 1_655
H43B C57 3.3915 no . 1_655
H43B C59 3.1818 no . 1_655
H43B H19A 3.2277 no . .
H43B H57B 2.6534 no . 1_655
H43B H59A 3.2235 no . 1_655
H43B H59B 2.5858 no . 1_655
H43B H86C 3.2515 no . .
H43C O17 2.6978 no . .
H43C C19 3.4150 no . .
H43C H4 2.9780 no . .
H43C H19A 2.8562 no . .
H43C H19B 3.0531 no . .
H43C H54 3.3343 no . .
H44A O10 3.2376 no . 1_655
H44A O17 3.2562 no . 1_655
H44A N5 3.3176 no . 1_655
H44A C56 3.4425 no . 1_655
H44B O1 2.4267 no . 1_655
H44B N2 3.4811 no . 1_655
H44B C2 3.0650 no . 1_655
H45A O10 3.5854 no . .
H45A O18 3.0804 no . .
H45A C81 3.3637 no . .
H45A H31A 3.5809 no . 2_565
H45A H67B 3.4735 no . .
H45A H81A 3.3807 no . .
H45A H81B 2.5779 no . .
H45A H82A 3.4657 no . .
H45B O18 3.0341 no . .
H45B H31A 2.8260 no . 2_565
H46A O10 3.1391 no . 1_655
H46A N7 2.8032 no . 1_655
H46A C56 2.8802 no . 1_655
H46A C67 3.0608 no . 1_655
H46A H7 3.1625 no . 1_655
H46A H67A 2.5274 no . 1_655
H46A H68B 3.3017 no . 1_655
H46A H81A 3.3305 no . .
H46A H81B 3.4613 no . .
H46A H82A 2.8243 no . .
H46B O1 3.4568 no . 1_655
H46B O10 3.4928 no . 1_655
H46B O18 3.0044 no . 1_655
H46B C67 3.5200 no . 1_655
H46B H30A 3.3777 no . 2_665
H46B H30B 3.1092 no . 2_665
H46B H67A 2.6333 no . 1_655
H47A C67 3.3385 no . 1_655
H47A C68 3.2268 no . 1_655
H47A C69 3.4602 no . 1_655
H47A H28B 2.8626 no . 2_665
H47A H30B 3.0227 no . 2_665
H47A H67A 2.7098 no . 1_655
H47A H68B 2.6837 no . 1_655
H47A H69B 2.8487 no . 1_655
H47A H72A 2.7298 no . .
H47A H82A 3.2883 no . .
H47B C70 3.3661 no . .
H47B C82 3.3036 no . .
H47B H31A 3.2540 no . 2_565
H47B H31C 3.4088 no . 2_565
H47B H67B 3.2053 no . .
H47B H68B 3.5017 no . 1_655
H47B H70A 3.5002 no . .
H47B H70B 2.4915 no . .
H47B H72A 2.8241 no . .
H47B H81B 3.4575 no . .
H47B H82A 2.4999 no . .
H47B H82C 3.4000 no . .
H47C C28 3.4426 no . 2_665
H47C C31 3.0942 no . 2_565
H47C H28A 3.1607 no . 2_665
H47C H28B 2.7893 no . 2_665
H47C H31A 2.6481 no . 2_565
H47C H31B 3.3632 no . 2_565
H47C H31C 2.8089 no . 2_565
H47C H70B 3.3887 no . .
H47C H72A 2.9909 no . .
H51 O19 2.5827 no . .
H51 C84 3.4034 no . 1_455
H51 H79A 3.2752 no . 1_455
H51 H84A 2.8333 no . 1_455
H51 H84B 3.0395 no . 1_455
H51 H85A 3.0919 no . .
H51 H87A 2.8808 no . 1_455
H51 H90B 2.9079 no . 1_455
H54 O17 2.7624 no . .
H54 H36A 3.3629 no . 1_455
H54 H41B 2.8057 no . 1_455
H54 H43A 3.0255 no . .
H54 H43C 3.3343 no . .
H57A O7 2.9947 no . .
H57A C18 3.5342 no . .
H57A H18B 3.4309 no . .
H57A H19B 2.9652 no . .
H57A H62B 3.1315 no . 2_676
H57A H63A 3.4040 no . 2_676
H57B H37B 3.2770 no . 1_455
H57B H38A 3.4152 no . 1_455
H57B H39C 3.4370 no . 1_455
H57B H41B 3.1724 no . 1_455
H57B H43B 2.6534 no . 1_455
H58A O7 2.5636 no . .
H58A C13 3.4834 no . 2_666
H58A C17 2.9129 no . .
H58A C63 3.5500 no . 2_676
H58A H13A 3.3617 no . 2_666
H58A H13B 2.7200 no . 2_666
H58A H17A 3.4396 no . .
H58A H17B 2.3672 no . .
H58A H39C 3.2397 no . 1_455
H58A H63A 2.9643 no . 2_676
H58A H64B 3.0646 no . 2_676
H58B O7 3.5578 no . .
H58B O14 2.5207 no . 2_676
H58B C62 3.1137 no . 2_676
H58B C63 2.9403 no . 2_676
H58B C64 3.2905 no . 2_676
H58B H13B 3.4773 no . 2_666
H58B H62B 2.7352 no . 2_676
H58B H63A 2.6725 no . 2_676
H58B H64B 2.7128 no . 2_676
H59A C18 3.4981 no . 1_455
H59A C62 3.3380 no . 2_576
H59A H18B 2.5251 no . 1_455
H59A H43A 3.3499 no . 1_455
H59A H43B 3.2235 no . 1_455
H59A H62A 2.8162 no . 2_576
H59A H62B 2.9530 no . 2_576
H59A H63A 3.3078 no . 2_576
H59A H86A 3.3413 no . 1_455
H59A H86C 3.3934 no . 1_455
H59B C43 3.2924 no . 1_455
H59B C86 3.2953 no . 1_455
H59B H43A 3.1300 no . 1_455
H59B H43B 2.5858 no . 1_455
H59B H86A 3.2388 no . 1_455
H59B H86C 2.5487 no . 1_455
H60A O14 2.8485 no . 2_676
H60A C61 3.3266 no . 2_676
H60A C62 3.3193 no . 2_676
H60A H61A 2.5569 no . 2_676
H60A H62B 3.2385 no . 2_676
H60A H64B 3.5753 no . 2_676
H60B C62 3.4703 no . 2_576
H60B H61A 3.4519 no . 2_676
H60B H62A 2.6247 no . 2_576
H60B H62B 3.5748 no . 2_576
H60B H86A 3.3239 no . 1_455
H60B H86B 3.5460 no . 1_455
H60B H86C 3.3711 no . 1_455
H61A O14 2.7518 no . 2_676
H61A O15 3.1878 no . 2_676
H61A O16 3.5305 no . 2_676
H61A C60 3.4048 no . 2_676
H61A C64 3.3253 no . 2_676
H61A C65 3.3632 no . 2_676
H61A H12B 3.3915 no . 2_666
H61A H60A 2.5569 no . 2_676
H61A H60B 3.4519 no . 2_676
H61A H61A 3.0963 no . 2_676
H61A H64B 2.8337 no . 2_676
H61A H65A 2.7298 no . 2_676
H61B O16 3.3690 no . 2_676
H61B C12 3.5486 no . 2_666
H61B C65 3.2628 no . 2_676
H61B H11A 3.0104 no . 2_666
H61B H12B 2.6047 no . 2_666
H61B H63B 3.1804 no . 2_576
H61B H64B 3.4325 no . 2_676
H61B H65A 2.3699 no . 2_676
H61B H86A 3.1348 no . 2_676
H62A O13 2.6456 no . 2_576
H62A C59 3.3979 no . 2_576
H62A C60 2.9818 no . 2_576
H62A C61 3.3702 no . 2_576
H62A C62 3.2291 no . 2_576
H62A H59A 2.8162 no . 2_576
H62A H60B 2.6247 no . 2_576
H62A H62A 2.4533 no . 2_576
H62A H63B 3.4263 no . 2_576
H62B O11 2.8203 no . 2_676
H62B C57 3.2991 no . 2_676
H62B C58 3.4443 no . 2_676
H62B H57A 3.1315 no . 2_676
H62B H58B 2.7352 no . 2_676
H62B H59A 2.9530 no . 2_576
H62B H60A 3.2385 no . 2_676
H62B H60B 3.5748 no . 2_576
H62B H86A 3.1282 no . 2_676
H63A O7 2.5470 no . 2_676
H63A C18 3.2062 no . 2_676
H63A C58 3.2334 no . 2_676
H63A H12A 3.0146 no . 1_465
H63A H18B 2.8615 no . 2_676
H63A H57A 3.4040 no . 2_676
H63A H58A 2.9643 no . 2_676
H63A H58B 2.6725 no . 2_676
H63A H59A 3.3078 no . 2_576
H63B O13 2.8846 no . 2_576
H63B C12 3.3320 no . 1_465
H63B C61 3.4598 no . 2_576
H63B H11A 3.3499 no . 1_465
H63B H12A 2.8403 no . 1_465
H63B H12B 2.9098 no . 1_465
H63B H61B 3.1804 no . 2_576
H63B H62A 3.4263 no . 2_576
H64A O6 2.4721 no . 2_676
H64A O7 3.4426 no . 2_676
H64A C15 3.0326 no . 2_676
H64A H11B 2.9071 no . 1_465
H64A H12A 2.8310 no . 1_465
H64A H13A 3.0900 no . 1_565
H64A H15A 2.7002 no . 2_676
H64A H15B 3.3706 no . 2_676
H64B O6 3.5202 no . 2_676
H64B O13 3.4722 no . 2_676
H64B C12 3.5095 no . 1_565
H64B C13 3.2856 no . 1_565
H64B C58 3.3030 no . 2_676
H64B C61 3.4117 no . 2_676
H64B H12B 2.9890 no . 1_565
H64B H13A 2.7311 no . 1_565
H64B H13B 3.2705 no . 1_565
H64B H58A 3.0646 no . 2_676
H64B H58B 2.7128 no . 2_676
H64B H60A 3.5753 no . 2_676
H64B H61A 2.8337 no . 2_676
H64B H61B 3.4325 no . 2_676
H65A O4 3.0048 no . 1_565
H65A C11 3.3060 no . 1_565
H65A C12 3.2107 no . 1_565
H65A C61 2.9692 no . 2_676
H65A H10B 3.2840 no . 1_565
H65A H11A 2.8363 no . 1_565
H65A H12B 2.6271 no . 1_565
H65A H13A 3.5199 no . 1_565
H65A H61A 2.7298 no . 2_676
H65A H61B 2.3699 no . 2_676
H65B O4 3.1336 no . 1_565
H65B H10B 2.9221 no . 1_565
H65B H12B 3.5593 no . 1_565
H65B H13A 3.4041 no . 1_565
H65B H15A 3.0936 no . 2_676
H66A C84 3.2828 no . 1_455
H66A C86 3.0287 no . 1_455
H66A C90 3.4292 no . 1_455
H66A H84A 3.2726 no . 1_455
H66A H84B 2.6148 no . 1_455
H66A H86B 2.3674 no . 1_455
H66A H86C 2.9377 no . 1_455
H66A H90B 2.8033 no . 1_455
H66A H90C 3.2199 no . 1_455
H66B O19 3.5707 no . .
H66B C10 3.3658 no . 1_565
H66B H10A 3.4466 no . 1_565
H66B H10B 2.6016 no . 1_565
H66B H11A 3.4268 no . 1_565
H66B H85A 3.0212 no . .
H66B H90B 2.9069 no . 1_455
H67A O18 2.9639 no . .
H67A C46 2.9230 no . 1_455
H67A C47 3.2854 no . 1_455
H67A H30B 2.7423 no . 2_565
H67A H46A 2.5274 no . 1_455
H67A H46B 2.6333 no . 1_455
H67A H47A 2.7098 no . 1_455
H67B O18 3.5277 no . .
H67B C81 3.2547 no . .
H67B C82 3.1630 no . .
H67B H45A 3.4735 no . .
H67B H47B 3.2053 no . .
H67B H80B 3.4723 no . .
H67B H81B 2.6379 no . .
H67B H82A 3.2958 no . .
H67B H82C 2.5687 no . .
H68A C75 3.4886 no . 2_775
H68A H75A 2.5564 no . 2_775
H68A H77B 2.9015 no . 2_775
H68A H82C 2.9676 no . .
H68B C47 3.4213 no . 1_455
H68B H46A 3.3017 no . 1_455
H68B H47A 2.6837 no . 1_455
H68B H47B 3.5017 no . 1_455
H68B H75A 3.3803 no . 2_775
H68B H76A 3.4850 no . 2_775
H68B H77B 2.8905 no . 2_775
H68B H82A 3.0534 no . 1_455
H69A C74 3.5880 no . 1_455
H69A C74 3.3397 no . 2_775
H69A C75 3.2101 no . 2_775
H69A C76 3.5280 no . 2_775
H69A H73B 3.3933 no . 2_775
H69A H74A 3.2816 no . 1_455
H69A H74B 2.9456 no . 1_455
H69A H74B 2.7511 no . 2_775
H69A H75A 2.6092 no . 2_775
H69A H76A 2.9715 no . 2_775
H69B C30 3.3781 no . 2_565
H69B H28B 3.3621 no . 2_565
H69B H29B 3.3685 no . 2_565
H69B H30B 2.5493 no . 2_565
H69B H31C 3.4955 no . 2_565
H69B H47A 2.8487 no . 1_455
H69B H74A 3.0644 no . 1_455
H69B H74B 3.5185 no . 1_455
H70A H47B 3.5002 no . .
H70A H73B 2.7291 no . 2_775
H70A H75A 3.0487 no . 2_775
H70A H78C 2.9844 no . 2_875
H70A H82A 3.5417 no . .
H70A H82C 2.8824 no . .
H70B C31 3.5286 no . 2_565
H70B C47 3.3109 no . .
H70B H30B 3.4045 no . 2_565
H70B H31A 3.4253 no . 2_565
H70B H31C 2.9092 no . 2_565
H70B H47B 2.4915 no . .
H70B H47C 3.3887 no . .
H70B H82A 3.5253 no . .
H70B H82C 3.2663 no . .
H71A H26B 3.4225 no . 2_665
H71A H29B 3.0766 no . 2_565
H71A H31C 2.7377 no . 2_565
H71A H76A 3.4339 no . 1_455
H71A H76B 2.9216 no . 1_455
H71B C72 3.3501 no . 2_775
H71B C73 3.2143 no . 2_775
H71B C74 3.5681 no . 2_775
H71B C76 3.5356 no . 1_455
H71B H71B 3.4284 no . 2_775
H71B H72B 2.7608 no . 2_775
H71B H73B 2.5870 no . 2_775
H71B H74B 3.0182 no . 2_775
H71B H76A 2.9114 no . 1_455
H71B H76B 3.2123 no . 1_455
H72A C47 3.0187 no . .
H72A H26B 3.1791 no . 2_665
H72A H28B 3.1698 no . 2_665
H72A H31C 3.2245 no . 2_565
H72A H47A 2.7298 no . .
H72A H47B 2.8241 no . .
H72A H47C 2.9909 no . .
H72B H71B 2.7608 no . 2_775
H72B H73B 3.0208 no . 2_775
H72B H76A 3.0885 no . 2_875
H72B H78C 3.2194 no . 2_875
H73A C25 3.5801 no . 2_665
H73A C26 3.2644 no . 2_665
H73A C78 3.5897 no . 1_455
H73A H24A 3.3581 no . 2_665
H73A H25A 3.1574 no . 2_665
H73A H26B 2.4577 no . 2_665
H73A H27B 3.3981 no . 2_665
H73A H78B 2.9043 no . 1_455
H73A H78C 3.3778 no . 1_455
H73B C70 3.3165 no . 2_775
H73B C71 3.2034 no . 2_775
H73B C72 3.5636 no . 2_775
H73B C78 3.4976 no . 1_455
H73B H69A 3.3933 no . 2_775
H73B H70A 2.7291 no . 2_775
H73B H71B 2.5870 no . 2_775
H73B H72B 3.0208 no . 2_775
H73B H78B 3.2211 no . 1_455
H73B H78C 2.8707 no . 1_455
H74A C27 3.4272 no . 2_665
H74A C28 3.3404 no . 2_665
H74A H26B 3.3037 no . 2_665
H74A H27B 2.8608 no . 2_665
H74A H28B 2.6490 no . 2_665
H74A H29B 3.3595 no . 2_665
H74A H69A 3.2816 no . 1_655
H74A H69B 3.0644 no . 1_655
H74B H69A 2.9456 no . 1_655
H74B H69A 2.7511 no . 2_775
H74B H69B 3.5185 no . 1_655
H74B H71B 3.0182 no . 2_775
H74B H74B 3.1283 no . 2_875
H74B H76A 3.2547 no . 2_875
H75A C68 3.1892 no . 2_775
H75A C69 3.1791 no . 2_775
H75A C70 3.5739 no . 2_775
H75A H68A 2.5564 no . 2_775
H75A H68B 3.3803 no . 2_775
H75A H69A 2.6092 no . 2_775
H75A H70A 3.0487 no . 2_775
H75A H94B 3.1314 no . 2_775
H75B C27 3.5800 no . 2_665
H75B C94 3.2928 no . 2_775
H75B H22A 3.3955 no . 2_765
H75B H25A 3.0617 no . 2_665
H75B H27B 2.6717 no . 2_665
H75B H94A 2.9046 no . 2_775
H75B H94B 2.7814 no . 2_775
H76A H68B 3.4850 no . 2_775
H76A H69A 2.9715 no . 2_775
H76A H71A 3.4339 no . 1_655
H76A H71B 2.9114 no . 1_655
H76A H72B 3.0885 no . 2_875
H76A H74B 3.2547 no . 2_875
H76B C71 3.5401 no . 1_655
H76B H22A 3.3069 no . 2_765
H76B H24A 3.1518 no . 2_765
H76B H27B 3.2879 no . 2_665
H76B H29B 3.1767 no . 2_665
H76B H71A 2.9216 no . 1_655
H76B H71B 3.2123 no . 1_655
H77A O20 3.2458 no . 2_775
H77A C20 3.4971 no . 2_765
H77A C22 3.4082 no . 2_765
H77A H20B 2.6799 no . 2_765
H77A H22A 2.5492 no . 2_765
H77A H23A 3.4108 no . 2_765
H77A H93B 3.2360 no . 2_775
H77A H94A 3.0041 no . 2_775
H77A H94B 3.5777 no . 2_775
H77B O20 3.0815 no . 2_775
H77B C68 3.3565 no . 2_775
H77B H68A 2.9015 no . 2_775
H77B H68B 2.8905 no . 2_775
H77B H82B 3.2352 no . 2_875
H77B H93B 3.4485 no . 2_775
H78A O20 2.6989 no . 2_775
H78A C82 3.3981 no . 2_875
H78A C92 3.5949 no . 2_875
H78A C94 3.3666 no . 2_875
H78A H23A 3.3987 no . 2_765
H78A H82B 2.7451 no . 2_875
H78A H82C 3.2414 no . 2_875
H78A H92A 3.5668 no . 2_875
H78A H92B 2.8840 no . 2_875
H78A H94B 2.7007 no . 2_875
H78A H94C 3.2227 no . 2_875
H78B C23 3.4869 no . 2_765
H78B C24 3.4179 no . 2_765
H78B C73 3.5359 no . 1_655
H78B H22A 3.4275 no . 2_765
H78B H23A 2.8720 no . 2_765
H78B H24A 2.7701 no . 2_765
H78B H25A 3.2883 no . 2_765
H78B H73A 2.9043 no . 1_655
H78B H73B 3.2211 no . 1_655
H78B H94B 2.9198 no . 2_875
H78B H94C 3.4339 no . 2_875
H78C C73 3.5892 no . 1_655
H78C C82 3.4742 no . 2_875
H78C H70A 2.9844 no . 2_875
H78C H72B 3.2194 no . 2_875
H78C H73A 3.3778 no . 1_655
H78C H73B 2.8707 no . 1_655
H78C H82A 3.5247 no . 2_875
H78C H82B 3.1899 no . 2_875
H78C H82C 3.1461 no . 2_875
H78C H94B 3.4256 no . 2_875
H79A O20 3.5961 no . 1_655
H79A N6 2.6137 no . 1_655
H79A C49 3.2414 no . 1_655
H79A C50 3.1176 no . 1_655
H79A C51 3.4410 no . 1_655
H79A H42A 3.3393 no . .
H79A H51 3.2752 no . 1_655
H79B O9 3.4368 no . 1_655
H79B O20 2.3633 no . 1_655
H79B N6 3.4414 no . 1_655
H80A O10 3.4942 no . .
H80A N5 3.5617 no . .
H80A N7 3.5654 no . .
H80A C42 3.0696 no . .
H80A C48 3.0336 no . .
H80A C49 3.3064 no . .
H80A C56 3.1131 no . .
H80A H41A 3.4187 no . .
H80A H42A 2.7768 no . .
H80A H42B 2.5222 no . .
H80B O9 2.8274 no . .
H80B N7 2.9587 no . .
H80B C48 3.3081 no . .
H80B C49 3.1459 no . .
H80B C56 3.1624 no . .
H80B H7 2.8418 no . .
H80B H67B 3.4723 no . .
H81A O9 3.2704 no . 1_655
H81A N6 3.3171 no . 1_655
H81A C41 3.4296 no . .
H81A C48 3.2391 no . 1_655
H81A C49 2.9700 no . 1_655
H81A H41A 2.5425 no . .
H81A H42A 3.4418 no . .
H81A H45A 3.3807 no . .
H81A H46A 3.3305 no . .
H81B O10 3.0485 no . .
H81B N7 3.2848 no . .
H81B C41 3.5043 no . .
H81B C45 3.4738 no . .
H81B C56 3.1719 no . .
H81B C67 3.3688 no . .
H81B H40A 3.1054 no . .
H81B H41A 2.8328 no . .
H81B H42B 3.2818 no . .
H81B H45A 2.5779 no . .
H81B H46A 3.4613 no . .
H81B H47B 3.4575 no . .
H81B H67B 2.6379 no . .
H82A C46 3.3780 no . .
H82A C47 3.1598 no . .
H82A H7 3.2485 no . 1_655
H82A H45A 3.4657 no . .
H82A H46A 2.8243 no . .
H82A H47A 3.2883 no . .
H82A H47B 2.4999 no . .
H82A H67B 3.2958 no . .
H82A H68B 3.0534 no . 1_655
H82A H70A 3.5417 no . .
H82A H70B 3.5253 no . .
H82A H78C 3.5247 no . 2_875
H82B O9 3.1456 no . 1_655
H82B O20 2.5455 no . 1_655
H82B C78 3.3297 no . 2_875
H82B H7 3.4917 no . 1_655
H82B H77B 3.2352 no . 2_875
H82B H78A 2.7451 no . 2_875
H82B H78C 3.1899 no . 2_875
H82C N7 3.5787 no . .
H82C C67 3.2651 no . .
H82C C68 3.5161 no . .
H82C C70 3.5048 no . .
H82C H47B 3.4000 no . .
H82C H67B 2.5687 no . .
H82C H68A 2.9676 no . .
H82C H70A 2.8824 no . .
H82C H70B 3.2663 no . .
H82C H78A 3.2414 no . 2_875
H82C H78C 3.1461 no . 2_875
H83A O9 3.3145 no . .
H83A O19 3.3588 no . .
H83A N6 2.7156 no . .
H83A C48 3.3434 no . .
H83A C49 2.8288 no . .
H83A C50 3.1226 no . .
H83B O19 2.4825 no . .
H83B N6 3.3605 no . .
H83B H7A 3.1321 no . 1_565
H83B H10A 3.4240 no . 1_565
H84A C42 3.4540 no . .
H84A C50 3.4928 no . 1_655
H84A C51 3.0084 no . 1_655
H84A C52 3.5283 no . 1_655
H84A H42A 2.5532 no . .
H84A H42B 3.5884 no . .
H84A H51 2.8333 no . 1_655
H84A H66A 3.2726 no . 1_655
H84B C66 3.5463 no . 1_655
H84B H10A 3.0780 no . 1_565
H84B H51 3.0395 no . 1_655
H84B H66A 2.6148 no . 1_655
H85A O19 3.5792 no . .
H85A C10 3.5566 no . 1_565
H85A C50 3.3222 no . .
H85A C51 2.9635 no . .
H85A C52 3.2404 no . .
H85A H10A 2.8435 no . 1_565
H85A H10B 3.5531 no . 1_565
H85A H11A 3.4048 no . 1_565
H85A H51 3.0919 no . .
H85A H66B 3.0212 no . .
H85B N5 3.5851 no . .
H85B C42 3.4149 no . .
H85B C43 3.4491 no . .
H85B C50 2.9781 no . .
H85B C51 3.1841 no . .
H85B C52 3.3731 no . .
H85B C53 3.4725 no . .
H85B C54 3.2690 no . .
H85B C55 3.0042 no . .
H85B H42A 3.0173 no . .
H85B H42B 3.2505 no . .
H85B H43A 2.6967 no . .
H86A H11A 3.3120 no . 1_565
H86A H43A 3.1996 no . .
H86A H59A 3.3413 no . 1_655
H86A H59B 3.2388 no . 1_655
H86A H60B 3.3239 no . 1_655
H86A H61B 3.1348 no . 2_676
H86A H62B 3.1282 no . 2_676
H86B O15 2.9807 no . 1_655
H86B O16 3.3403 no . 1_655
H86B C11 3.4563 no . 1_565
H86B C65 3.5859 no . 1_655
H86B C66 3.1136 no . 1_655
H86B H10A 3.2333 no . 1_565
H86B H11A 2.7536 no . 1_565
H86B H11B 3.4862 no . 1_565
H86B H60B 3.5460 no . 1_655
H86B H66A 2.3674 no . 1_655
H86C O16 3.0441 no . 1_655
H86C C43 3.3651 no . .
H86C C52 3.2285 no . 1_655
H86C C59 3.3470 no . 1_655
H86C C66 3.4674 no . 1_655
H86C H42A 3.1320 no . .
H86C H43A 2.8003 no . .
H86C H43B 3.2515 no . .
H86C H59A 3.3934 no . 1_655
H86C H59B 2.5487 no . 1_655
H86C H60B 3.3711 no . 1_655
H86C H66A 2.9377 no . 1_655
H87A O19 2.6999 no . 1_655
H87A N6 3.5698 no . 1_655
H87A H51 2.8808 no . 1_655
H87B O2 2.6315 no . 1_665
H87B O19 3.2159 no . 1_655
H87B O20 3.0291 no . 1_655
H87B H34B 3.2263 no . 1_565
H88A N1 3.4108 no . 1_565
H88A C6 3.4772 no . 1_565
H88A C7 2.8120 no . 1_565
H88A C8 3.1683 no . 1_565
H88A H7A 2.6342 no . 1_565
H88A H10A 3.0546 no . 1_565
H88B N1 3.1878 no . 1_565
H88B C7 3.5245 no . 1_565
H88B C8 3.1964 no . 1_565
H88B C34 3.1121 no . 1_565
H88B H33B 3.4291 no . 1_565
H88B H34A 2.5790 no . 1_565
H88B H34B 2.8016 no . 1_565
H89A O2 3.0496 no . 1_665
H89A O19 3.2261 no . 1_655
H89A N1 2.8955 no . 1_665
H89A C1 3.3249 no . 1_665
H89A C8 3.5564 no . 1_665
H89A C9 3.4650 no . 1_665
H89A C33 3.5088 no . 1_565
H89A H33B 2.6251 no . 1_565
H89A H34B 3.3624 no . 1_565
H89A H38B 3.0136 no . 1_565
H89B C3 3.5237 no . 1_565
H89B C4 3.5278 no . 1_565
H89B C5 3.5126 no . 1_565
H89B C6 3.4798 no . 1_565
H89B C7 3.4867 no . 1_565
H89B C8 3.5285 no . 1_565
H89B C37 3.3400 no . 1_565
H89B C38 3.3452 no . 1_565
H89B C39 3.5771 no . 1_565
H89B H32B 3.4739 no . 1_565
H89B H33B 2.8519 no . 1_565
H89B H34A 3.4863 no . 1_565
H89B H37A 2.5994 no . 1_565
H89B H38B 2.8516 no . 1_565
H89B H39B 2.9331 no . 1_565
H90A C7 3.3029 no . 1_665
H90A C38 3.3101 no . 1_565
H90A C39 3.0779 no . 1_565
H90A H7A 3.1060 no . 1_665
H90A H10B 3.3713 no . 1_665
H90A H38B 2.6585 no . 1_565
H90A H39A 2.9159 no . 1_565
H90A H39B 2.6676 no . 1_565
H90B O19 2.7150 no . 1_655
H90B C66 3.3053 no . 1_655
H90B H7A 3.3288 no . 1_665
H90B H51 2.9079 no . 1_655
H90B H66A 2.8033 no . 1_655
H90B H66B 2.9069 no . 1_655
H90C O3 3.2341 no . 1_565
H90C C6 3.3846 no . 1_565
H90C C10 3.4017 no . 1_565
H90C H10A 2.7932 no . 1_565
H90C H11B 3.5838 no . 1_565
H90C H39B 3.1377 no . 1_565
H90C H66A 3.2199 no . 1_655
H91A O9 2.4395 no . .
H91A O19 3.5056 no . .
H91A N6 3.3386 no . .
H91A C49 2.9961 no . .
H91B O2 3.4284 no . 1_565
H91B O19 3.1128 no . .
H91B N1 3.2225 no . 1_565
H91B C9 3.5697 no . 1_565
H92A O2 3.4767 no . 1_665
H92A O20 3.0470 no . 1_655
H92A C34 3.4309 no . 1_565
H92A H20A 3.5387 no . 1_665
H92A H34A 3.4633 no . 1_565
H92A H34B 2.6244 no . 1_565
H92A H78A 3.5668 no . 2_875
H92B O20 3.0579 no . 1_655
H92B H78A 2.8840 no . 2_875
H93A O2 3.0978 no . 1_565
H93A N3 2.8470 no . 1_565
H93A C1 3.4317 no . 1_565
H93A C9 2.7847 no . 1_565
H93A C20 3.2051 no . 1_565
H93A H3 3.2166 no . 1_565
H93A H20B 2.6947 no . 1_565
H93A H21B 3.5282 no . 1_565
H93A H34A 3.2816 no . 1_565
H93A H34B 3.3857 no . 1_565
H93A H35A 2.8997 no . 1_565
H93B O2 3.3743 no . 1_565
H93B O9 3.3479 no . .
H93B O20 2.9352 no . .
H93B C20 3.5829 no . 1_565
H93B H20B 2.7210 no . 1_565
H93B H77A 3.2360 no . 2_775
H93B H77B 3.4485 no . 2_775
H94A C20 3.2591 no . 1_565
H94A C21 3.2360 no . 1_565
H94A C22 3.5864 no . 1_565
H94A H20B 2.6137 no . 1_565
H94A H21B 2.6735 no . 1_565
H94A H22A 2.9995 no . 1_565
H94A H25A 2.7970 no . 1_665
H94A H35A 3.2682 no . 1_565
H94A H75B 2.9046 no . 2_775
H94A H77A 3.0041 no . 2_775
H94B C75 3.4223 no . 2_775
H94B C78 3.1740 no . 2_875
H94B H23A 3.4340 no . 1_665
H94B H25A 3.0836 no . 1_665
H94B H75A 3.1314 no . 2_775
H94B H75B 2.7814 no . 2_775
H94B H77A 3.5777 no . 2_775
H94B H78A 2.7007 no . 2_875
H94B H78B 2.9198 no . 2_875
H94B H78C 3.4256 no . 2_875
H94C C23 3.4007 no . 1_665
H94C C35 3.3472 no . 1_565
H94C H20A 3.1906 no . 1_665
H94C H21B 3.5691 no . 1_565
H94C H23A 2.5186 no . 1_665
H94C H23B 3.5261 no . 1_665
H94C H25A 2.9160 no . 1_665
H94C H34B 3.4045 no . 1_565
H94C H35A 2.5691 no . 1_565
H94C H35B 3.4469 no . 1_565
H94C H78A 3.2227 no . 2_875
H94C H78B 3.4339 no . 2_875

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3 O1 . . . 2.620(7) 0.880 1.901 137.7 no
N7 H7 O9 . . . 2.599(7) 0.880 1.878 138.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
