# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_PILATUS404
_database_code_depnum_ccdc_archive 'CCDC 2251603'
loop_
_audit_author_name
_audit_author_address
'Takuya Akita'
;Osaka University
Japan
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C40 H53 F N O5'
_chemical_formula_moiety         'C40 H53 F N O5'
_chemical_formula_weight         646.86
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# 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           1
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.8645(9)
_cell_length_b                   14.3356(13)
_cell_length_c                   15.5176(17)
_cell_angle_alpha                79.080(8)
_cell_angle_beta                 82.128(9)
_cell_angle_gamma                69.200(6)
_cell_volume                     1804.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6745
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             698.00
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.976

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

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            34532
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_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             13527
_reflns_number_gt                11987
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1042
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13527
_refine_ls_number_parameters     847
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0765P)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         0.49
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.3(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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
F1 F -0.06536(17) 0.43301(10) 0.16930(10) 0.0310(3) Uani 1 1 d . . .
F2 F 0.92174(18) 0.29303(10) 0.59690(10) 0.0327(3) Uani 1 1 d . . .
O1 O -0.2451(2) 0.80591(12) 0.20659(11) 0.0303(4) Uani 1 1 d . . .
O2 O 0.2167(2) 0.86908(12) 0.47499(11) 0.0294(4) Uani 1 1 d . . .
O3 O 0.2664(3) 0.76519(14) 0.60481(13) 0.0404(5) Uani 1 1 d . . .
O4 O -0.6012(2) 0.52015(12) 0.08689(11) 0.0286(4) Uani 1 1 d . . .
O5 O 0.7293(2) 1.02178(12) 0.58820(11) 0.0294(4) Uani 1 1 d . . .
O6 O 0.3090(2) 0.45385(13) 0.55834(12) 0.0326(4) Uani 1 1 d . . .
O7 O 0.0894(2) 0.22039(13) 0.29210(11) 0.0312(4) Uani 1 1 d . . .
O8 O 0.0700(3) 0.10213(14) 0.40838(14) 0.0449(5) Uani 1 1 d . . .
O9 O 0.8593(2) 0.61199(13) 0.67343(11) 0.0298(4) Uani 1 1 d . . .
O10 O -0.4415(2) 0.10778(13) 0.15413(11) 0.0304(4) Uani 1 1 d . . .
N1 N -0.1963(2) 0.72098(13) 0.25678(13) 0.0227(4) Uani 1 1 d . . .
N2 N 0.4393(2) 0.41346(14) 0.51234(13) 0.0232(4) Uani 1 1 d . . .
C1 C -0.1219(3) 0.62413(16) 0.22146(16) 0.0238(5) Uani 1 1 d . . .
C2 C -0.0493(3) 0.55404(17) 0.30503(18) 0.0313(6) Uani 1 1 d . . .
C3 C -0.1656(3) 0.59753(18) 0.38069(17) 0.0311(6) Uani 1 1 d . . .
C4 C -0.2135(3) 0.71242(17) 0.35407(16) 0.0246(5) Uani 1 1 d . . .
C5 C 0.0022(3) 0.6364(2) 0.14619(19) 0.0355(6) Uani 1 1 d . . .
C6 C -0.3896(3) 0.7689(2) 0.38300(18) 0.0329(6) Uani 1 1 d . . .
C7 C -0.2522(3) 0.59515(16) 0.18868(14) 0.0214(4) Uani 1 1 d . . .
C8 C -0.2175(3) 0.50190(16) 0.16282(15) 0.0226(5) Uani 1 1 d . . .
C9 C -0.3262(3) 0.47200(17) 0.12899(15) 0.0237(5) Uani 1 1 d . . .
C10 C -0.4824(3) 0.53998(17) 0.11953(14) 0.0230(5) Uani 1 1 d . . .
C11 C -0.5238(3) 0.63473(17) 0.14460(16) 0.0258(5) Uani 1 1 d . . .
C12 C -0.4099(3) 0.66067(17) 0.17854(15) 0.0248(5) Uani 1 1 d . . .
C13 C -0.0971(3) 0.75439(16) 0.38541(15) 0.0232(5) Uani 1 1 d . . .
C14 C -0.1042(4) 0.7601(2) 0.47446(17) 0.0332(6) Uani 1 1 d . . .
C15 C -0.0009(3) 0.7957(2) 0.50697(17) 0.0339(6) Uani 1 1 d . . .
C16 C 0.1129(3) 0.82556(17) 0.44982(16) 0.0259(5) Uani 1 1 d . . .
C17 C 0.1224(3) 0.82100(19) 0.36219(17) 0.0292(5) Uani 1 1 d . . .
C18 C 0.0174(3) 0.78564(18) 0.32984(16) 0.0278(5) Uani 1 1 d . . .
C19 C 0.2853(3) 0.83494(17) 0.55281(16) 0.0268(5) Uani 1 1 d . . .
C20 C 0.3921(3) 0.89042(17) 0.56425(16) 0.0234(5) Uani 1 1 d . . .
C21 C 0.4818(3) 0.85686(17) 0.63768(15) 0.0261(5) Uani 1 1 d . . .
C22 C 0.5950(3) 0.89931(17) 0.64918(16) 0.0260(5) Uani 1 1 d . . .
C23 C 0.6171(3) 0.97739(17) 0.58608(16) 0.0258(5) Uani 1 1 d . . .
C24 C 0.5214(3) 1.01511(17) 0.51454(15) 0.0262(5) Uani 1 1 d . . .
C25 C 0.4114(3) 0.97147(17) 0.50329(15) 0.0246(5) Uani 1 1 d . . .
C26 C -0.5604(3) 0.42675(17) 0.05397(15) 0.0253(5) Uani 1 1 d . . .
C27 C -0.7123(3) 0.42162(18) 0.02604(17) 0.0282(5) Uani 1 1 d . . .
C28 C -0.6845(4) 0.3254(2) -0.01153(19) 0.0348(6) Uani 1 1 d . . .
C29 C -0.8436(4) 0.3077(2) -0.01944(19) 0.0379(6) Uani 1 1 d . . .
C30 C -0.9528(4) 0.3896(2) -0.0813(2) 0.0506(8) Uani 1 1 d . . .
C31 C -1.1085(4) 0.3705(3) -0.0943(3) 0.0559(9) Uani 1 1 d . . .
C32 C -1.0822(4) 0.2854(3) -0.1414(2) 0.0476(7) Uani 1 1 d . . .
C33 C -1.2402(5) 0.2764(4) -0.1602(3) 0.0661(10) Uani 1 1 d . . .
C34 C 0.8277(3) 0.98857(18) 0.66154(17) 0.0275(5) Uani 1 1 d . . .
C35 C 0.9524(3) 1.04076(18) 0.64461(17) 0.0274(5) Uani 1 1 d . . .
C36 C 1.0535(3) 1.01561(18) 0.72254(17) 0.0283(5) Uani 1 1 d . . .
C37 C 1.1651(3) 1.07790(18) 0.71309(16) 0.0257(5) Uani 1 1 d . . .
C38 C 1.2672(3) 1.05478(18) 0.79024(16) 0.0266(5) Uani 1 1 d . . .
C39 C 1.3749(3) 1.11917(19) 0.77896(16) 0.0302(5) Uani 1 1 d . . .
C40 C 1.4819(4) 1.0962(3) 0.85372(19) 0.0424(7) Uani 1 1 d . . .
C41 C 0.5939(3) 0.35343(16) 0.55216(15) 0.0228(5) Uani 1 1 d . . .
C42 C 0.6889(3) 0.30050(18) 0.47395(16) 0.0277(5) Uani 1 1 d . . .
C43 C 0.6296(3) 0.37911(19) 0.39391(16) 0.0280(5) Uani 1 1 d . . .
C44 C 0.4464(3) 0.42445(17) 0.41473(15) 0.0238(5) Uani 1 1 d . . .
C45 C 0.5602(4) 0.2819(2) 0.63289(17) 0.0346(6) Uani 1 1 d . . .
C46 C 0.3724(4) 0.53618(19) 0.37761(18) 0.0348(6) Uani 1 1 d . . .
C47 C 0.6683(3) 0.42447(16) 0.57862(14) 0.0218(4) Uani 1 1 d . . .
C48 C 0.8273(3) 0.39186(16) 0.60104(15) 0.0241(5) Uani 1 1 d . . .
C49 C 0.9010(3) 0.44928(18) 0.62906(15) 0.0256(5) Uani 1 1 d . . .
C50 C 0.8068(3) 0.54778(17) 0.64016(15) 0.0243(5) Uani 1 1 d . . .
C51 C 0.6482(3) 0.58527(17) 0.61776(16) 0.0263(5) Uani 1 1 d . . .
C52 C 0.5806(3) 0.52530(17) 0.58708(15) 0.0247(5) Uani 1 1 d . . .
C53 C 0.3562(3) 0.36233(17) 0.38739(15) 0.0233(5) Uani 1 1 d . . .
C54 C 0.2560(3) 0.3200(2) 0.44537(16) 0.0291(5) Uani 1 1 d . . .
C55 C 0.1695(3) 0.2687(2) 0.41800(17) 0.0316(5) Uani 1 1 d . . .
C56 C 0.1836(3) 0.25918(17) 0.33043(16) 0.0259(5) Uani 1 1 d . . .
C57 C 0.2862(3) 0.29841(19) 0.27072(16) 0.0293(5) Uani 1 1 d . . .
C58 C 0.3708(3) 0.34958(19) 0.30007(17) 0.0307(5) Uani 1 1 d . . .
C59 C 0.0296(3) 0.14798(17) 0.33771(17) 0.0264(5) Uani 1 1 d . . .
C60 C -0.0926(3) 0.13674(17) 0.28830(16) 0.0252(5) Uani 1 1 d . . .
C61 C -0.1264(3) 0.18802(18) 0.20350(16) 0.0280(5) Uani 1 1 d . . .
C62 C -0.2422(3) 0.17565(18) 0.16058(16) 0.0291(5) Uani 1 1 d . . .
C63 C -0.3284(3) 0.11201(17) 0.20200(16) 0.0248(5) Uani 1 1 d . . .
C64 C -0.2942(3) 0.05971(17) 0.28583(16) 0.0265(5) Uani 1 1 d . . .
C65 C -0.1765(3) 0.07181(17) 0.32836(16) 0.0275(5) Uani 1 1 d . . .
C66 C 1.0239(3) 0.57451(19) 0.69688(17) 0.0300(5) Uani 1 1 d . . .
C67 C 1.0463(3) 0.6451(2) 0.75195(18) 0.0319(5) Uani 1 1 d . . .
C68 C 1.2191(3) 0.60877(19) 0.77883(17) 0.0293(5) Uani 1 1 d . . .
C69 C 1.2492(3) 0.6797(2) 0.83078(18) 0.0330(6) Uani 1 1 d . . .
C70 C 1.4231(3) 0.6482(2) 0.85254(17) 0.0309(5) Uani 1 1 d . . .
C71 C 1.4607(4) 0.7245(2) 0.89500(18) 0.0362(6) Uani 1 1 d . . .
C72 C 1.6378(4) 0.6949(3) 0.9098(2) 0.0476(7) Uani 1 1 d . . .
C73 C 1.6809(6) 0.7752(3) 0.9411(3) 0.0698(12) Uani 1 1 d . . .
C74 C -0.5290(3) 0.03912(18) 0.18938(17) 0.0271(5) Uani 1 1 d . . .
C75 C -0.6304(4) 0.0429(2) 0.11801(18) 0.0342(6) Uani 1 1 d . . .
C76 C -0.7304(3) -0.02654(18) 0.14206(17) 0.0289(5) Uani 1 1 d . . .
C77 C -0.8281(4) -0.0219(2) 0.06710(18) 0.0356(6) Uani 1 1 d . . .
C78 C -0.9352(5) -0.0876(3) 0.0913(2) 0.0533(9) Uani 1 1 d . . .
C79 C -1.0172(6) -0.0928(4) 0.0079(4) 0.0922(18) Uani 1 1 d . . .
C80 C -1.1391(5) 0.0018(3) -0.0225(3) 0.0685(10) Uani 1 1 d . . .
H1 H -0.04296 0.48528 0.30412 0.0375 Uiso 1 1 calc R . .
H2 H 0.0583 0.55455 0.31006 0.0375 Uiso 1 1 calc R . .
H3 H -0.11297 0.57575 0.43543 0.0373 Uiso 1 1 calc R . .
H4 H -0.25986 0.57661 0.38779 0.0373 Uiso 1 1 calc R . .
H5 H 0.05136 0.57419 0.12273 0.0425 Uiso 1 1 calc R . .
H6 H -0.05034 0.68906 0.10079 0.0425 Uiso 1 1 calc R . .
H7 H 0.08399 0.65375 0.16752 0.0425 Uiso 1 1 calc R . .
H8 H -0.40215 0.76383 0.44597 0.0395 Uiso 1 1 calc R . .
H9 H -0.4181 0.83862 0.35708 0.0395 Uiso 1 1 calc R . .
H10 H -0.45904 0.73955 0.36409 0.0395 Uiso 1 1 calc R . .
H11 H -0.29576 0.40815 0.11296 0.0284 Uiso 1 1 calc R . .
H12 H -0.62801 0.68072 0.13856 0.0309 Uiso 1 1 calc R . .
H13 H -0.44003 0.72422 0.19514 0.0297 Uiso 1 1 calc R . .
H14 H -0.18032 0.73948 0.51303 0.0398 Uiso 1 1 calc R . .
H15 H -0.00797 0.79952 0.56664 0.0406 Uiso 1 1 calc R . .
H16 H 0.19911 0.84153 0.32405 0.0350 Uiso 1 1 calc R . .
H17 H 0.02435 0.78299 0.26995 0.0334 Uiso 1 1 calc R . .
H18 H 0.4659 0.80507 0.67987 0.0313 Uiso 1 1 calc R . .
H19 H 0.65504 0.87589 0.69832 0.0311 Uiso 1 1 calc R . .
H20 H 0.53201 1.06989 0.47439 0.0314 Uiso 1 1 calc R . .
H21 H 0.34964 0.99602 0.45484 0.0296 Uiso 1 1 calc R . .
H22 H -0.51575 0.3704 0.09946 0.0303 Uiso 1 1 calc R . .
H23 H -0.48034 0.42364 0.0043 0.0303 Uiso 1 1 calc R . .
H24 H -0.75698 0.47957 -0.01808 0.0338 Uiso 1 1 calc R . .
H25 H -0.79113 0.42536 0.07635 0.0338 Uiso 1 1 calc R . .
H26 H -0.61654 0.26817 0.02608 0.0417 Uiso 1 1 calc R . .
H27 H -0.62727 0.32938 -0.0693 0.0417 Uiso 1 1 calc R . .
H28 H -0.81797 0.24354 -0.03997 0.0455 Uiso 1 1 calc R . .
H29 H -0.90057 0.30343 0.03838 0.0455 Uiso 1 1 calc R . .
H30 H -0.8933 0.39644 -0.13806 0.0608 Uiso 1 1 calc R . .
H31 H -0.98291 0.45303 -0.05885 0.0608 Uiso 1 1 calc R . .
H32 H -1.16312 0.35814 -0.03698 0.0671 Uiso 1 1 calc R . .
H33 H -1.17997 0.43129 -0.12661 0.0671 Uiso 1 1 calc R . .
H34 H -1.02039 0.2232 -0.1064 0.0571 Uiso 1 1 calc R . .
H35 H -1.01903 0.29415 -0.19661 0.0571 Uiso 1 1 calc R . .
H36 H -1.21718 0.22012 -0.19084 0.0793 Uiso 1 1 calc R . .
H37 H -1.30229 0.26632 -0.10568 0.0793 Uiso 1 1 calc R . .
H38 H -1.30092 0.33725 -0.19587 0.0793 Uiso 1 1 calc R . .
H39 H 0.88095 0.91594 0.66829 0.0330 Uiso 1 1 calc R . .
H40 H 0.76101 1.00528 0.71523 0.0330 Uiso 1 1 calc R . .
H41 H 0.89809 1.11321 0.63282 0.0329 Uiso 1 1 calc R . .
H42 H 1.02268 1.02013 0.59294 0.0329 Uiso 1 1 calc R . .
H43 H 1.11854 0.94452 0.72919 0.0340 Uiso 1 1 calc R . .
H44 H 0.98195 1.0273 0.77555 0.0340 Uiso 1 1 calc R . .
H45 H 1.23643 1.06597 0.66003 0.0309 Uiso 1 1 calc R . .
H46 H 1.09967 1.14893 0.70591 0.0309 Uiso 1 1 calc R . .
H47 H 1.33444 0.9841 0.79703 0.0320 Uiso 1 1 calc R . .
H48 H 1.19649 1.0661 0.84358 0.0320 Uiso 1 1 calc R . .
H49 H 1.44289 1.10925 0.72458 0.0362 Uiso 1 1 calc R . .
H50 H 1.30697 1.18968 0.77349 0.0362 Uiso 1 1 calc R . .
H51 H 1.54612 1.13947 0.84214 0.0509 Uiso 1 1 calc R . .
H52 H 1.41576 1.10751 0.9077 0.0509 Uiso 1 1 calc R . .
H53 H 1.55184 1.02698 0.85873 0.0509 Uiso 1 1 calc R . .
H54 H 0.80457 0.28286 0.4768 0.0333 Uiso 1 1 calc R . .
H55 H 0.66494 0.23982 0.47276 0.0333 Uiso 1 1 calc R . .
H56 H 0.65355 0.34798 0.34104 0.0336 Uiso 1 1 calc R . .
H57 H 0.67986 0.43055 0.38586 0.0336 Uiso 1 1 calc R . .
H58 H 0.65957 0.24255 0.65933 0.0415 Uiso 1 1 calc R . .
H59 H 0.48578 0.32057 0.67468 0.0415 Uiso 1 1 calc R . .
H60 H 0.51396 0.23783 0.61534 0.0415 Uiso 1 1 calc R . .
H61 H 0.37644 0.54397 0.3146 0.0417 Uiso 1 1 calc R . .
H62 H 0.26182 0.56147 0.40079 0.0417 Uiso 1 1 calc R . .
H63 H 0.43236 0.5733 0.39414 0.0417 Uiso 1 1 calc R . .
H64 H 1.00977 0.42326 0.64019 0.0307 Uiso 1 1 calc R . .
H65 H 0.58584 0.65173 0.62336 0.0315 Uiso 1 1 calc R . .
H66 H 0.4741 0.55286 0.57172 0.0296 Uiso 1 1 calc R . .
H67 H 0.24654 0.32633 0.50459 0.0350 Uiso 1 1 calc R . .
H68 H 0.10289 0.2411 0.45818 0.0379 Uiso 1 1 calc R . .
H69 H 0.29774 0.29039 0.21182 0.0352 Uiso 1 1 calc R . .
H70 H 0.43906 0.37599 0.26013 0.0369 Uiso 1 1 calc R . .
H71 H -0.07029 0.23076 0.17586 0.0335 Uiso 1 1 calc R . .
H72 H -0.26353 0.20961 0.10388 0.0349 Uiso 1 1 calc R . .
H73 H -0.35004 0.01676 0.31329 0.0318 Uiso 1 1 calc R . .
H74 H -0.153 0.03625 0.38436 0.0330 Uiso 1 1 calc R . .
H75 H 1.09706 0.57108 0.64411 0.0360 Uiso 1 1 calc R . .
H76 H 1.04816 0.5071 0.73019 0.0360 Uiso 1 1 calc R . .
H77 H 0.97205 0.64859 0.80426 0.0383 Uiso 1 1 calc R . .
H78 H 1.02111 0.71236 0.71836 0.0383 Uiso 1 1 calc R . .
H79 H 1.29304 0.60206 0.72635 0.0351 Uiso 1 1 calc R . .
H80 H 1.24216 0.54253 0.81426 0.0351 Uiso 1 1 calc R . .
H81 H 1.21868 0.74704 0.79698 0.0397 Uiso 1 1 calc R . .
H82 H 1.18023 0.68279 0.88515 0.0397 Uiso 1 1 calc R . .
H83 H 1.49274 0.63705 0.79882 0.0371 Uiso 1 1 calc R . .
H84 H 1.44929 0.5845 0.89208 0.0371 Uiso 1 1 calc R . .
H85 H 1.42732 0.78964 0.85767 0.0435 Uiso 1 1 calc R . .
H86 H 1.39765 0.73178 0.95112 0.0435 Uiso 1 1 calc R . .
H87 H 1.66741 0.63407 0.9529 0.0571 Uiso 1 1 calc R . .
H88 H 1.70152 0.67902 0.85511 0.0571 Uiso 1 1 calc R . .
H89 H 1.79465 0.75128 0.94905 0.0837 Uiso 1 1 calc R . .
H90 H 1.65481 0.83525 0.89816 0.0837 Uiso 1 1 calc R . .
H91 H 1.62066 0.79025 0.99607 0.0837 Uiso 1 1 calc R . .
H92 H -0.59695 0.06008 0.24164 0.0326 Uiso 1 1 calc R . .
H93 H -0.4543 -0.02882 0.20473 0.0326 Uiso 1 1 calc R . .
H94 H -0.55983 0.02483 0.06577 0.0410 Uiso 1 1 calc R . .
H95 H -0.70276 0.11168 0.10355 0.0410 Uiso 1 1 calc R . .
H96 H -0.65881 -0.09537 0.1575 0.0347 Uiso 1 1 calc R . .
H97 H -0.80349 -0.00759 0.19326 0.0347 Uiso 1 1 calc R . .
H98 H -0.75438 -0.04356 0.01679 0.0427 Uiso 1 1 calc R . .
H99 H -0.89572 0.04755 0.04993 0.0427 Uiso 1 1 calc R . .
H100 H -1.01896 -0.06039 0.13596 0.0640 Uiso 1 1 calc R . .
H101 H -0.87033 -0.15533 0.11578 0.0640 Uiso 1 1 calc R . .
H102 H -0.93421 -0.1115 -0.03947 0.1106 Uiso 1 1 calc R . .
H103 H -1.06636 -0.14497 0.02316 0.1106 Uiso 1 1 calc R . .
H104 H -1.18466 -0.00523 -0.07261 0.0822 Uiso 1 1 calc R . .
H105 H -1.22286 0.01999 0.02369 0.0822 Uiso 1 1 calc R . .
H106 H -1.09071 0.05345 -0.03895 0.0822 Uiso 1 1 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (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
F1 C8 1.363(2) yes . .
F2 C48 1.375(2) yes . .
O1 N1 1.279(2) yes . .
O2 C16 1.409(4) yes . .
O2 C19 1.354(3) yes . .
O3 C19 1.206(3) yes . .
O4 C10 1.364(4) yes . .
O4 C26 1.432(3) yes . .
O5 C23 1.365(4) yes . .
O5 C34 1.433(3) yes . .
O6 N2 1.278(2) yes . .
O7 C56 1.397(4) yes . .
O7 C59 1.367(3) yes . .
O8 C59 1.196(3) yes . .
O9 C50 1.371(4) yes . .
O9 C66 1.437(3) yes . .
O10 C63 1.351(4) yes . .
O10 C74 1.446(4) yes . .
N1 C1 1.484(3) yes . .
N1 C4 1.482(3) yes . .
N2 C41 1.481(3) yes . .
N2 C44 1.488(3) yes . .
C1 C2 1.543(3) yes . .
C1 C5 1.521(4) yes . .
C1 C7 1.533(4) yes . .
C2 C3 1.523(4) yes . .
C3 C4 1.535(3) yes . .
C4 C6 1.531(3) yes . .
C4 C13 1.533(4) yes . .
C7 C8 1.386(3) yes . .
C7 C12 1.390(3) yes . .
C8 C9 1.380(4) yes . .
C9 C10 1.390(3) yes . .
C10 C11 1.392(4) yes . .
C11 C12 1.386(4) yes . .
C13 C14 1.391(4) yes . .
C13 C18 1.383(4) yes . .
C14 C15 1.382(5) yes . .
C15 C16 1.380(4) yes . .
C16 C17 1.363(4) yes . .
C17 C18 1.391(5) yes . .
C19 C20 1.482(4) yes . .
C20 C21 1.390(4) yes . .
C20 C25 1.398(3) yes . .
C21 C22 1.390(4) yes . .
C22 C23 1.392(3) yes . .
C23 C24 1.396(4) yes . .
C24 C25 1.376(4) yes . .
C26 C27 1.499(4) yes . .
C27 C28 1.526(4) yes . .
C28 C29 1.543(5) yes . .
C29 C30 1.503(4) yes . .
C30 C31 1.544(6) yes . .
C31 C32 1.473(6) yes . .
C32 C33 1.522(7) yes . .
C34 C35 1.511(4) yes . .
C35 C36 1.516(4) yes . .
C36 C37 1.528(4) yes . .
C37 C38 1.515(4) yes . .
C38 C39 1.521(5) yes . .
C39 C40 1.513(4) yes . .
C41 C42 1.540(3) yes . .
C41 C45 1.529(3) yes . .
C41 C47 1.533(4) yes . .
C42 C43 1.522(3) yes . .
C43 C44 1.533(3) yes . .
C44 C46 1.528(3) yes . .
C44 C53 1.534(4) yes . .
C47 C48 1.389(4) yes . .
C47 C52 1.399(3) yes . .
C48 C49 1.374(4) yes . .
C49 C50 1.391(3) yes . .
C50 C51 1.383(4) yes . .
C51 C52 1.387(4) yes . .
C53 C54 1.387(4) yes . .
C53 C58 1.384(4) yes . .
C54 C55 1.385(5) yes . .
C55 C56 1.376(4) yes . .
C56 C57 1.391(4) yes . .
C57 C58 1.385(5) yes . .
C59 C60 1.478(4) yes . .
C60 C61 1.395(3) yes . .
C60 C65 1.398(4) yes . .
C61 C62 1.375(4) yes . .
C62 C63 1.403(4) yes . .
C63 C64 1.387(3) yes . .
C64 C65 1.384(4) yes . .
C66 C67 1.520(5) yes . .
C67 C68 1.522(4) yes . .
C68 C69 1.523(5) yes . .
C69 C70 1.512(4) yes . .
C70 C71 1.527(5) yes . .
C71 C72 1.512(5) yes . .
C72 C73 1.512(7) yes . .
C74 C75 1.501(4) yes . .
C75 C76 1.520(5) yes . .
C76 C77 1.521(4) yes . .
C77 C78 1.528(6) yes . .
C78 C79 1.593(8) yes . .
C79 C80 1.444(6) yes . .
C2 H1 0.970 no . .
C2 H2 0.970 no . .
C3 H3 0.970 no . .
C3 H4 0.970 no . .
C5 H5 0.960 no . .
C5 H6 0.960 no . .
C5 H7 0.960 no . .
C6 H8 0.960 no . .
C6 H9 0.960 no . .
C6 H10 0.960 no . .
C9 H11 0.930 no . .
C11 H12 0.930 no . .
C12 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C17 H16 0.930 no . .
C18 H17 0.930 no . .
C21 H18 0.930 no . .
C22 H19 0.930 no . .
C24 H20 0.930 no . .
C25 H21 0.930 no . .
C26 H22 0.970 no . .
C26 H23 0.970 no . .
C27 H24 0.970 no . .
C27 H25 0.970 no . .
C28 H26 0.970 no . .
C28 H27 0.970 no . .
C29 H28 0.970 no . .
C29 H29 0.970 no . .
C30 H30 0.970 no . .
C30 H31 0.970 no . .
C31 H32 0.970 no . .
C31 H33 0.970 no . .
C32 H34 0.970 no . .
C32 H35 0.970 no . .
C33 H36 0.960 no . .
C33 H37 0.960 no . .
C33 H38 0.960 no . .
C34 H39 0.970 no . .
C34 H40 0.970 no . .
C35 H41 0.970 no . .
C35 H42 0.970 no . .
C36 H43 0.970 no . .
C36 H44 0.970 no . .
C37 H45 0.970 no . .
C37 H46 0.970 no . .
C38 H47 0.970 no . .
C38 H48 0.970 no . .
C39 H49 0.970 no . .
C39 H50 0.970 no . .
C40 H51 0.960 no . .
C40 H52 0.960 no . .
C40 H53 0.960 no . .
C42 H54 0.970 no . .
C42 H55 0.970 no . .
C43 H56 0.970 no . .
C43 H57 0.970 no . .
C45 H58 0.960 no . .
C45 H59 0.960 no . .
C45 H60 0.960 no . .
C46 H61 0.960 no . .
C46 H62 0.960 no . .
C46 H63 0.960 no . .
C49 H64 0.930 no . .
C51 H65 0.930 no . .
C52 H66 0.930 no . .
C54 H67 0.930 no . .
C55 H68 0.930 no . .
C57 H69 0.930 no . .
C58 H70 0.930 no . .
C61 H71 0.930 no . .
C62 H72 0.930 no . .
C64 H73 0.930 no . .
C65 H74 0.930 no . .
C66 H75 0.970 no . .
C66 H76 0.970 no . .
C67 H77 0.970 no . .
C67 H78 0.970 no . .
C68 H79 0.970 no . .
C68 H80 0.970 no . .
C69 H81 0.970 no . .
C69 H82 0.970 no . .
C70 H83 0.970 no . .
C70 H84 0.970 no . .
C71 H85 0.970 no . .
C71 H86 0.970 no . .
C72 H87 0.970 no . .
C72 H88 0.970 no . .
C73 H89 0.960 no . .
C73 H90 0.960 no . .
C73 H91 0.960 no . .
C74 H92 0.970 no . .
C74 H93 0.970 no . .
C75 H94 0.970 no . .
C75 H95 0.970 no . .
C76 H96 0.970 no . .
C76 H97 0.970 no . .
C77 H98 0.970 no . .
C77 H99 0.970 no . .
C78 H100 0.970 no . .
C78 H101 0.970 no . .
C79 H102 0.970 no . .
C79 H103 0.970 no . .
C80 H104 0.960 no . .
C80 H105 0.960 no . .
C80 H106 0.960 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
C16 O2 C19 121.3(2) yes . . .
C10 O4 C26 118.37(17) yes . . .
C23 O5 C34 118.20(19) yes . . .
C56 O7 C59 122.1(2) yes . . .
C50 O9 C66 117.10(18) yes . . .
C63 O10 C74 118.55(18) yes . . .
O1 N1 C1 122.16(19) yes . . .
O1 N1 C4 122.31(18) yes . . .
C1 N1 C4 115.52(16) yes . . .
O6 N2 C41 122.50(19) yes . . .
O6 N2 C44 122.19(18) yes . . .
C41 N2 C44 115.30(17) yes . . .
N1 C1 C2 99.8(2) yes . . .
N1 C1 C5 108.6(2) yes . . .
N1 C1 C7 110.13(18) yes . . .
C2 C1 C5 114.6(2) yes . . .
C2 C1 C7 113.0(2) yes . . .
C5 C1 C7 110.1(2) yes . . .
C1 C2 C3 104.62(18) yes . . .
C2 C3 C4 104.6(2) yes . . .
N1 C4 C3 100.89(19) yes . . .
N1 C4 C6 108.7(2) yes . . .
N1 C4 C13 110.3(2) yes . . .
C3 C4 C6 112.9(2) yes . . .
C3 C4 C13 112.0(2) yes . . .
C6 C4 C13 111.4(2) yes . . .
C1 C7 C8 121.50(19) yes . . .
C1 C7 C12 123.3(2) yes . . .
C8 C7 C12 115.1(3) yes . . .
F1 C8 C7 119.4(2) yes . . .
F1 C8 C9 115.7(2) yes . . .
C7 C8 C9 124.9(2) yes . . .
C8 C9 C10 118.1(2) yes . . .
O4 C10 C9 124.1(2) yes . . .
O4 C10 C11 116.6(2) yes . . .
C9 C10 C11 119.3(3) yes . . .
C10 C11 C12 120.1(2) yes . . .
C7 C12 C11 122.4(2) yes . . .
C4 C13 C14 118.8(2) yes . . .
C4 C13 C18 123.4(2) yes . . .
C14 C13 C18 117.8(3) yes . . .
C13 C14 C15 121.6(3) yes . . .
C14 C15 C16 119.2(3) yes . . .
O2 C16 C15 123.8(2) yes . . .
O2 C16 C17 115.6(2) yes . . .
C15 C16 C17 120.5(3) yes . . .
C16 C17 C18 120.0(3) yes . . .
C13 C18 C17 121.0(2) yes . . .
O2 C19 O3 123.9(3) yes . . .
O2 C19 C20 111.8(2) yes . . .
O3 C19 C20 124.2(2) yes . . .
C19 C20 C21 117.7(2) yes . . .
C19 C20 C25 123.2(2) yes . . .
C21 C20 C25 119.0(3) yes . . .
C20 C21 C22 121.2(2) yes . . .
C21 C22 C23 119.0(2) yes . . .
O5 C23 C22 124.3(2) yes . . .
O5 C23 C24 115.6(2) yes . . .
C22 C23 C24 120.1(3) yes . . .
C23 C24 C25 120.2(2) yes . . .
C20 C25 C24 120.4(2) yes . . .
O4 C26 C27 107.74(18) yes . . .
C26 C27 C28 112.9(2) yes . . .
C27 C28 C29 112.8(2) yes . . .
C28 C29 C30 112.9(3) yes . . .
C29 C30 C31 113.9(3) yes . . .
C30 C31 C32 114.8(3) yes . . .
C31 C32 C33 112.4(3) yes . . .
O5 C34 C35 108.3(2) yes . . .
C34 C35 C36 111.5(2) yes . . .
C35 C36 C37 113.0(2) yes . . .
C36 C37 C38 114.2(2) yes . . .
C37 C38 C39 112.7(2) yes . . .
C38 C39 C40 114.1(2) yes . . .
N2 C41 C42 99.67(19) yes . . .
N2 C41 C45 108.7(2) yes . . .
N2 C41 C47 109.57(17) yes . . .
C42 C41 C45 114.34(19) yes . . .
C42 C41 C47 113.6(2) yes . . .
C45 C41 C47 110.4(2) yes . . .
C41 C42 C43 103.61(17) yes . . .
C42 C43 C44 104.46(19) yes . . .
N2 C44 C43 100.16(19) yes . . .
N2 C44 C46 108.9(2) yes . . .
N2 C44 C53 110.3(2) yes . . .
C43 C44 C46 114.5(2) yes . . .
C43 C44 C53 111.6(2) yes . . .
C46 C44 C53 110.9(2) yes . . .
C41 C47 C48 122.29(19) yes . . .
C41 C47 C52 123.3(2) yes . . .
C48 C47 C52 114.4(3) yes . . .
F2 C48 C47 118.5(2) yes . . .
F2 C48 C49 115.5(2) yes . . .
C47 C48 C49 126.0(2) yes . . .
C48 C49 C50 117.5(2) yes . . .
O9 C50 C49 124.5(2) yes . . .
O9 C50 C51 116.3(2) yes . . .
C49 C50 C51 119.2(3) yes . . .
C50 C51 C52 121.0(2) yes . . .
C47 C52 C51 121.8(2) yes . . .
C44 C53 C54 123.4(2) yes . . .
C44 C53 C58 119.0(2) yes . . .
C54 C53 C58 117.6(3) yes . . .
C53 C54 C55 122.2(2) yes . . .
C54 C55 C56 118.9(3) yes . . .
O7 C56 C55 124.9(2) yes . . .
O7 C56 C57 114.3(2) yes . . .
C55 C56 C57 120.5(3) yes . . .
C56 C57 C58 119.2(2) yes . . .
C53 C58 C57 121.6(3) yes . . .
O7 C59 O8 123.9(3) yes . . .
O7 C59 C60 110.5(2) yes . . .
O8 C59 C60 125.6(3) yes . . .
C59 C60 C61 122.5(3) yes . . .
C59 C60 C65 118.4(2) yes . . .
C61 C60 C65 119.1(3) yes . . .
C60 C61 C62 120.3(3) yes . . .
C61 C62 C63 120.3(2) yes . . .
O10 C63 C62 114.8(2) yes . . .
O10 C63 C64 125.3(3) yes . . .
C62 C63 C64 119.8(3) yes . . .
C63 C64 C65 119.6(3) yes . . .
C60 C65 C64 120.9(2) yes . . .
O9 C66 C67 108.91(19) yes . . .
C66 C67 C68 111.2(2) yes . . .
C67 C68 C69 113.0(2) yes . . .
C68 C69 C70 113.5(2) yes . . .
C69 C70 C71 114.4(2) yes . . .
C70 C71 C72 113.3(2) yes . . .
C71 C72 C73 114.1(3) yes . . .
O10 C74 C75 106.0(2) yes . . .
C74 C75 C76 114.1(2) yes . . .
C75 C76 C77 112.2(2) yes . . .
C76 C77 C78 113.1(2) yes . . .
C77 C78 C79 111.7(3) yes . . .
C78 C79 C80 112.7(4) yes . . .
C1 C2 H1 110.823 no . . .
C1 C2 H2 110.823 no . . .
C3 C2 H1 110.831 no . . .
C3 C2 H2 110.834 no . . .
H1 C2 H2 108.884 no . . .
C2 C3 H3 110.824 no . . .
C2 C3 H4 110.829 no . . .
C4 C3 H3 110.826 no . . .
C4 C3 H4 110.833 no . . .
H3 C3 H4 108.881 no . . .
C1 C5 H5 109.477 no . . .
C1 C5 H6 109.473 no . . .
C1 C5 H7 109.474 no . . .
H5 C5 H6 109.468 no . . .
H5 C5 H7 109.471 no . . .
H6 C5 H7 109.463 no . . .
C4 C6 H8 109.476 no . . .
C4 C6 H9 109.473 no . . .
C4 C6 H10 109.471 no . . .
H8 C6 H9 109.466 no . . .
H8 C6 H10 109.478 no . . .
H9 C6 H10 109.464 no . . .
C8 C9 H11 120.928 no . . .
C10 C9 H11 120.929 no . . .
C10 C11 H12 119.942 no . . .
C12 C11 H12 119.931 no . . .
C7 C12 H13 118.801 no . . .
C11 C12 H13 118.802 no . . .
C13 C14 H14 119.201 no . . .
C15 C14 H14 119.216 no . . .
C14 C15 H15 120.394 no . . .
C16 C15 H15 120.409 no . . .
C16 C17 H16 120.005 no . . .
C18 C17 H16 120.005 no . . .
C13 C18 H17 119.522 no . . .
C17 C18 H17 119.508 no . . .
C20 C21 H18 119.407 no . . .
C22 C21 H18 119.416 no . . .
C21 C22 H19 120.474 no . . .
C23 C22 H19 120.488 no . . .
C23 C24 H20 119.908 no . . .
C25 C24 H20 119.912 no . . .
C20 C25 H21 119.804 no . . .
C24 C25 H21 119.803 no . . .
O4 C26 H22 110.157 no . . .
O4 C26 H23 110.169 no . . .
C27 C26 H22 110.154 no . . .
C27 C26 H23 110.161 no . . .
H22 C26 H23 108.464 no . . .
C26 C27 H24 109.006 no . . .
C26 C27 H25 109.011 no . . .
C28 C27 H24 108.999 no . . .
C28 C27 H25 108.995 no . . .
H24 C27 H25 107.792 no . . .
C27 C28 H26 109.029 no . . .
C27 C28 H27 109.022 no . . .
C29 C28 H26 109.035 no . . .
C29 C28 H27 109.023 no . . .
H26 C28 H27 107.800 no . . .
C28 C29 H28 108.995 no . . .
C28 C29 H29 108.993 no . . .
C30 C29 H28 108.996 no . . .
C30 C29 H29 109.000 no . . .
H28 C29 H29 107.778 no . . .
C29 C30 H30 108.775 no . . .
C29 C30 H31 108.775 no . . .
C31 C30 H30 108.776 no . . .
C31 C30 H31 108.773 no . . .
H30 C30 H31 107.667 no . . .
C30 C31 H32 108.571 no . . .
C30 C31 H33 108.572 no . . .
C32 C31 H32 108.574 no . . .
C32 C31 H33 108.586 no . . .
H32 C31 H33 107.555 no . . .
C31 C32 H34 109.115 no . . .
C31 C32 H35 109.110 no . . .
C33 C32 H34 109.108 no . . .
C33 C32 H35 109.107 no . . .
H34 C32 H35 107.854 no . . .
C32 C33 H36 109.472 no . . .
C32 C33 H37 109.474 no . . .
C32 C33 H38 109.470 no . . .
H36 C33 H37 109.474 no . . .
H36 C33 H38 109.464 no . . .
H37 C33 H38 109.473 no . . .
O5 C34 H39 110.045 no . . .
O5 C34 H40 110.049 no . . .
C35 C34 H39 110.040 no . . .
C35 C34 H40 110.043 no . . .
H39 C34 H40 108.378 no . . .
C34 C35 H41 109.320 no . . .
C34 C35 H42 109.319 no . . .
C36 C35 H41 109.324 no . . .
C36 C35 H42 109.320 no . . .
H41 C35 H42 107.970 no . . .
C35 C36 H43 108.987 no . . .
C35 C36 H44 108.984 no . . .
C37 C36 H43 108.977 no . . .
C37 C36 H44 108.977 no . . .
H43 C36 H44 107.777 no . . .
C36 C37 H45 108.698 no . . .
C36 C37 H46 108.698 no . . .
C38 C37 H45 108.705 no . . .
C38 C37 H46 108.700 no . . .
H45 C37 H46 107.613 no . . .
C37 C38 H47 109.058 no . . .
C37 C38 H48 109.064 no . . .
C39 C38 H47 109.058 no . . .
C39 C38 H48 109.048 no . . .
H47 C38 H48 107.825 no . . .
C38 C39 H49 108.726 no . . .
C38 C39 H50 108.725 no . . .
C40 C39 H49 108.720 no . . .
C40 C39 H50 108.724 no . . .
H49 C39 H50 107.633 no . . .
C39 C40 H51 109.466 no . . .
C39 C40 H52 109.470 no . . .
C39 C40 H53 109.467 no . . .
H51 C40 H52 109.476 no . . .
H51 C40 H53 109.467 no . . .
H52 C40 H53 109.481 no . . .
C41 C42 H54 111.033 no . . .
C41 C42 H55 111.037 no . . .
C43 C42 H54 111.036 no . . .
C43 C42 H55 111.043 no . . .
H54 C42 H55 109.022 no . . .
C42 C43 H56 110.853 no . . .
C42 C43 H57 110.859 no . . .
C44 C43 H56 110.861 no . . .
C44 C43 H57 110.867 no . . .
H56 C43 H57 108.906 no . . .
C41 C45 H58 109.465 no . . .
C41 C45 H59 109.460 no . . .
C41 C45 H60 109.473 no . . .
H58 C45 H59 109.477 no . . .
H58 C45 H60 109.474 no . . .
H59 C45 H60 109.478 no . . .
C44 C46 H61 109.472 no . . .
C44 C46 H62 109.473 no . . .
C44 C46 H63 109.469 no . . .
H61 C46 H62 109.478 no . . .
H61 C46 H63 109.480 no . . .
H62 C46 H63 109.455 no . . .
C48 C49 H64 121.228 no . . .
C50 C49 H64 121.234 no . . .
C50 C51 H65 119.486 no . . .
C52 C51 H65 119.479 no . . .
C47 C52 H66 119.128 no . . .
C51 C52 H66 119.118 no . . .
C53 C54 H67 118.900 no . . .
C55 C54 H67 118.914 no . . .
C54 C55 H68 120.534 no . . .
C56 C55 H68 120.547 no . . .
C56 C57 H69 120.409 no . . .
C58 C57 H69 120.399 no . . .
C53 C58 H70 119.209 no . . .
C57 C58 H70 119.204 no . . .
C60 C61 H71 119.854 no . . .
C62 C61 H71 119.834 no . . .
C61 C62 H72 119.870 no . . .
C63 C62 H72 119.868 no . . .
C63 C64 H73 120.191 no . . .
C65 C64 H73 120.198 no . . .
C60 C65 H74 119.553 no . . .
C64 C65 H74 119.552 no . . .
O9 C66 H75 109.901 no . . .
O9 C66 H76 109.905 no . . .
C67 C66 H75 109.906 no . . .
C67 C66 H76 109.900 no . . .
H75 C66 H76 108.309 no . . .
C66 C67 H77 109.399 no . . .
C66 C67 H78 109.399 no . . .
C68 C67 H77 109.404 no . . .
C68 C67 H78 109.402 no . . .
H77 C67 H78 108.016 no . . .
C67 C68 H79 108.983 no . . .
C67 C68 H80 108.987 no . . .
C69 C68 H79 108.994 no . . .
C69 C68 H80 108.993 no . . .
H79 C68 H80 107.775 no . . .
C68 C69 H81 108.874 no . . .
C68 C69 H82 108.875 no . . .
C70 C69 H81 108.870 no . . .
C70 C69 H82 108.880 no . . .
H81 C69 H82 107.715 no . . .
C69 C70 H83 108.655 no . . .
C69 C70 H84 108.647 no . . .
C71 C70 H83 108.656 no . . .
C71 C70 H84 108.650 no . . .
H83 C70 H84 107.594 no . . .
C70 C71 H85 108.913 no . . .
C70 C71 H86 108.912 no . . .
C72 C71 H85 108.907 no . . .
C72 C71 H86 108.896 no . . .
H85 C71 H86 107.732 no . . .
C71 C72 H87 108.732 no . . .
C71 C72 H88 108.724 no . . .
C73 C72 H87 108.728 no . . .
C73 C72 H88 108.727 no . . .
H87 C72 H88 107.625 no . . .
C72 C73 H89 109.470 no . . .
C72 C73 H90 109.469 no . . .
C72 C73 H91 109.476 no . . .
H89 C73 H90 109.466 no . . .
H89 C73 H91 109.472 no . . .
H90 C73 H91 109.474 no . . .
O10 C74 H92 110.518 no . . .
O10 C74 H93 110.527 no . . .
C75 C74 H92 110.536 no . . .
C75 C74 H93 110.534 no . . .
H92 C74 H93 108.690 no . . .
C74 C75 H94 108.727 no . . .
C74 C75 H95 108.724 no . . .
C76 C75 H94 108.736 no . . .
C76 C75 H95 108.729 no . . .
H94 C75 H95 107.641 no . . .
C75 C76 H96 109.166 no . . .
C75 C76 H97 109.169 no . . .
C77 C76 H96 109.166 no . . .
C77 C76 H97 109.158 no . . .
H96 C76 H97 107.886 no . . .
C76 C77 H98 108.965 no . . .
C76 C77 H99 108.971 no . . .
C78 C77 H98 108.970 no . . .
C78 C77 H99 108.973 no . . .
H98 C77 H99 107.769 no . . .
C77 C78 H100 109.278 no . . .
C77 C78 H101 109.281 no . . .
C79 C78 H100 109.275 no . . .
C79 C78 H101 109.279 no . . .
H100 C78 H101 107.947 no . . .
C78 C79 H102 109.049 no . . .
C78 C79 H103 109.052 no . . .
C80 C79 H102 109.051 no . . .
C80 C79 H103 109.057 no . . .
H102 C79 H103 107.820 no . . .
C79 C80 H104 109.470 no . . .
C79 C80 H105 109.467 no . . .
C79 C80 H106 109.472 no . . .
H104 C80 H105 109.475 no . . .
H104 C80 H106 109.469 no . . .
H105 C80 H106 109.474 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
C16 O2 C19 O3 1.5(3) no . . . .
C16 O2 C19 C20 178.77(15) no . . . .
C19 O2 C16 C15 40.0(3) no . . . .
C19 O2 C16 C17 -144.74(17) no . . . .
C10 O4 C26 C27 177.55(15) no . . . .
C26 O4 C10 C9 -5.0(3) no . . . .
C26 O4 C10 C11 175.20(16) no . . . .
C23 O5 C34 C35 174.43(16) no . . . .
C34 O5 C23 C22 -2.2(3) no . . . .
C34 O5 C23 C24 178.01(16) no . . . .
C56 O7 C59 O8 -10.8(3) no . . . .
C56 O7 C59 C60 167.97(16) no . . . .
C59 O7 C56 C55 -31.0(3) no . . . .
C59 O7 C56 C57 155.22(17) no . . . .
C50 O9 C66 C67 -166.38(16) no . . . .
C66 O9 C50 C49 1.0(3) no . . . .
C66 O9 C50 C51 -179.84(17) no . . . .
C63 O10 C74 C75 -173.78(16) no . . . .
C74 O10 C63 C62 176.09(16) no . . . .
C74 O10 C63 C64 -4.0(3) no . . . .
O1 N1 C1 C2 166.2(2) no . . . .
O1 N1 C1 C5 45.9(3) no . . . .
O1 N1 C1 C7 -74.7(3) no . . . .
O1 N1 C4 C3 170.6(2) no . . . .
O1 N1 C4 C6 51.7(3) no . . . .
O1 N1 C4 C13 -70.8(3) no . . . .
C1 N1 C4 C3 -8.2(3) no . . . .
C1 N1 C4 C6 -127.1(2) no . . . .
C1 N1 C4 C13 110.4(2) no . . . .
C4 N1 C1 C2 -15.0(3) no . . . .
C4 N1 C1 C5 -135.3(2) no . . . .
C4 N1 C1 C7 104.0(2) no . . . .
O6 N2 C41 C42 164.5(2) no . . . .
O6 N2 C41 C45 44.6(3) no . . . .
O6 N2 C41 C47 -76.1(3) no . . . .
O6 N2 C44 C43 170.7(2) no . . . .
O6 N2 C44 C46 50.3(3) no . . . .
O6 N2 C44 C53 -71.6(3) no . . . .
C41 N2 C44 C43 -8.7(3) no . . . .
C41 N2 C44 C46 -129.1(2) no . . . .
C41 N2 C44 C53 109.0(2) no . . . .
C44 N2 C41 C42 -16.1(3) no . . . .
C44 N2 C41 C45 -136.0(2) no . . . .
C44 N2 C41 C47 103.3(2) no . . . .
N1 C1 C2 C3 32.3(2) no . . . .
N1 C1 C7 C8 -171.77(16) no . . . .
N1 C1 C7 C12 11.4(3) no . . . .
C5 C1 C2 C3 148.1(2) no . . . .
C2 C1 C7 C8 -61.2(3) no . . . .
C2 C1 C7 C12 122.03(19) no . . . .
C7 C1 C2 C3 -84.6(2) no . . . .
C5 C1 C7 C8 68.4(2) no . . . .
C5 C1 C7 C12 -108.4(2) no . . . .
C1 C2 C3 C4 -39.4(3) no . . . .
C2 C3 C4 N1 28.5(3) no . . . .
C2 C3 C4 C6 144.4(2) no . . . .
C2 C3 C4 C13 -88.9(2) no . . . .
N1 C4 C13 C14 175.08(14) no . . . .
N1 C4 C13 C18 -6.0(2) no . . . .
C3 C4 C13 C14 -73.4(2) no . . . .
C3 C4 C13 C18 105.5(2) no . . . .
C6 C4 C13 C14 54.2(2) no . . . .
C6 C4 C13 C18 -126.9(2) no . . . .
C1 C7 C8 F1 2.2(3) no . . . .
C1 C7 C8 C9 -176.99(18) no . . . .
C1 C7 C12 C11 176.67(18) no . . . .
C8 C7 C12 C11 -0.3(3) no . . . .
C12 C7 C8 F1 179.20(18) no . . . .
C12 C7 C8 C9 0.1(3) no . . . .
F1 C8 C9 C10 -178.93(16) no . . . .
C7 C8 C9 C10 0.2(3) no . . . .
C8 C9 C10 O4 179.87(18) no . . . .
C8 C9 C10 C11 -0.3(3) no . . . .
O4 C10 C11 C12 179.90(17) no . . . .
C9 C10 C11 C12 0.1(3) no . . . .
C10 C11 C12 C7 0.3(3) no . . . .
C4 C13 C14 C15 178.96(17) no . . . .
C4 C13 C18 C17 -178.53(16) no . . . .
C14 C13 C18 C17 0.4(3) no . . . .
C18 C13 C14 C15 0.0(3) no . . . .
C13 C14 C15 C16 -0.5(3) no . . . .
C14 C15 C16 O2 175.66(19) no . . . .
C14 C15 C16 C17 0.7(3) no . . . .
O2 C16 C17 C18 -175.68(16) no . . . .
C15 C16 C17 C18 -0.3(3) no . . . .
C16 C17 C18 C13 -0.2(3) no . . . .
O2 C19 C20 C21 -174.22(16) no . . . .
O2 C19 C20 C25 3.1(3) no . . . .
O3 C19 C20 C21 3.1(3) no . . . .
O3 C19 C20 C25 -179.6(2) no . . . .
C19 C20 C21 C22 174.43(17) no . . . .
C19 C20 C25 C24 -175.23(18) no . . . .
C21 C20 C25 C24 2.0(3) no . . . .
C25 C20 C21 C22 -3.0(3) no . . . .
C20 C21 C22 C23 0.6(3) no . . . .
C21 C22 C23 O5 -176.94(19) no . . . .
C21 C22 C23 C24 2.8(3) no . . . .
O5 C23 C24 C25 176.00(17) no . . . .
C22 C23 C24 C25 -3.8(3) no . . . .
C23 C24 C25 C20 1.3(3) no . . . .
O4 C26 C27 C28 179.36(15) no . . . .
C26 C27 C28 C29 166.24(18) no . . . .
C27 C28 C29 C30 62.4(3) no . . . .
C28 C29 C30 C31 176.8(2) no . . . .
C29 C30 C31 C32 -67.9(4) no . . . .
C30 C31 C32 C33 -174.4(2) no . . . .
O5 C34 C35 C36 175.69(15) no . . . .
C34 C35 C36 C37 -172.18(17) no . . . .
C35 C36 C37 C38 179.72(16) no . . . .
C36 C37 C38 C39 -179.24(16) no . . . .
C37 C38 C39 C40 -178.47(16) no . . . .
N2 C41 C42 C43 34.5(2) no . . . .
N2 C41 C47 C48 -166.75(16) no . . . .
N2 C41 C47 C52 17.0(3) no . . . .
C45 C41 C42 C43 150.1(2) no . . . .
C42 C41 C47 C48 -56.3(2) no . . . .
C42 C41 C47 C52 127.42(19) no . . . .
C47 C41 C42 C43 -82.0(2) no . . . .
C45 C41 C47 C48 73.6(2) no . . . .
C45 C41 C47 C52 -102.7(2) no . . . .
C41 C42 C43 C44 -42.1(3) no . . . .
C42 C43 C44 N2 30.5(3) no . . . .
C42 C43 C44 C46 146.9(2) no . . . .
C42 C43 C44 C53 -86.2(2) no . . . .
N2 C44 C53 C54 12.2(2) no . . . .
N2 C44 C53 C58 -169.73(15) no . . . .
C43 C44 C53 C54 122.54(19) no . . . .
C43 C44 C53 C58 -59.3(2) no . . . .
C46 C44 C53 C54 -108.6(2) no . . . .
C46 C44 C53 C58 69.5(2) no . . . .
C41 C47 C48 F2 1.8(3) no . . . .
C41 C47 C48 C49 -177.02(18) no . . . .
C41 C47 C52 C51 174.87(17) no . . . .
C48 C47 C52 C51 -1.7(3) no . . . .
C52 C47 C48 F2 178.40(17) no . . . .
C52 C47 C48 C49 -0.4(3) no . . . .
F2 C48 C49 C50 -175.64(16) no . . . .
C47 C48 C49 C50 3.2(3) no . . . .
C48 C49 C50 O9 175.24(19) no . . . .
C48 C49 C50 C51 -3.9(3) no . . . .
O9 C50 C51 C52 -177.21(17) no . . . .
C49 C50 C51 C52 2.0(3) no . . . .
C50 C51 C52 C47 0.9(3) no . . . .
C44 C53 C54 C55 176.60(17) no . . . .
C44 C53 C58 C57 -176.86(17) no . . . .
C54 C53 C58 C57 1.4(3) no . . . .
C58 C53 C54 C55 -1.5(3) no . . . .
C53 C54 C55 C56 0.1(3) no . . . .
C54 C55 C56 O7 -171.88(18) no . . . .
C54 C55 C56 C57 1.5(3) no . . . .
O7 C56 C57 C58 172.37(16) no . . . .
C55 C56 C57 C58 -1.7(3) no . . . .
C56 C57 C58 C53 0.2(3) no . . . .
O7 C59 C60 C61 5.5(3) no . . . .
O7 C59 C60 C65 -174.78(16) no . . . .
O8 C59 C60 C61 -175.7(2) no . . . .
O8 C59 C60 C65 4.0(3) no . . . .
C59 C60 C61 C62 -179.43(18) no . . . .
C59 C60 C65 C64 178.85(17) no . . . .
C61 C60 C65 C64 -1.4(3) no . . . .
C65 C60 C61 C62 0.8(3) no . . . .
C60 C61 C62 C63 0.5(3) no . . . .
C61 C62 C63 O10 178.53(19) no . . . .
C61 C62 C63 C64 -1.4(3) no . . . .
O10 C63 C64 C65 -179.08(18) no . . . .
C62 C63 C64 C65 0.8(3) no . . . .
C63 C64 C65 C60 0.6(3) no . . . .
O9 C66 C67 C68 179.92(17) no . . . .
C66 C67 C68 C69 177.47(18) no . . . .
C67 C68 C69 C70 -176.08(19) no . . . .
C68 C69 C70 C71 173.14(18) no . . . .
C69 C70 C71 C72 -175.66(19) no . . . .
C70 C71 C72 C73 172.8(2) no . . . .
O10 C74 C75 C76 178.95(16) no . . . .
C74 C75 C76 C77 -178.73(17) no . . . .
C75 C76 C77 C78 -177.48(18) no . . . .
C76 C77 C78 C79 -172.29(19) no . . . .
C77 C78 C79 C80 -69.8(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
F1 C1 2.858(3) no . .
F1 C2 3.018(4) no . .
F1 C5 3.127(4) no . .
F1 C10 3.595(3) no . .
F2 C41 2.866(3) no . .
F2 C42 2.959(3) no . .
F2 C45 3.232(4) no . .
F2 C50 3.595(3) no . .
O1 C2 3.545(3) no . .
O1 C3 3.562(3) no . .
O1 C5 2.847(3) no . .
O1 C6 2.896(3) no . .
O1 C7 3.109(3) no . .
O1 C12 3.056(4) no . .
O1 C13 3.082(3) no . .
O1 C18 3.112(4) no . .
O2 C25 2.753(4) no . .
O3 C15 2.847(4) no . .
O3 C16 2.767(3) no . .
O3 C21 2.818(4) no . .
O6 C42 3.537(3) no . .
O6 C43 3.553(3) no . .
O6 C45 2.845(3) no . .
O6 C46 2.891(3) no . .
O6 C47 3.113(3) no . .
O6 C52 3.043(4) no . .
O6 C53 3.092(3) no . .
O6 C54 3.019(4) no . .
O7 C61 2.712(4) no . .
O8 C55 2.858(4) no . .
O8 C56 2.792(4) no . .
O8 C65 2.851(4) no . .
O10 C61 3.594(4) no . .
N1 C12 2.827(4) no . .
N1 C18 2.823(4) no . .
N2 C52 2.831(4) no . .
N2 C54 2.838(4) no . .
C1 C13 3.500(4) no . .
C2 C8 3.158(4) no . .
C2 C13 3.214(4) no . .
C3 C7 3.186(4) no . .
C3 C14 3.201(5) no . .
C3 C18 3.532(4) no . .
C4 C7 3.438(4) no . .
C5 C8 3.150(4) no . .
C5 C12 3.518(4) no . .
C6 C14 3.020(5) no . .
C7 C10 2.830(4) no . .
C8 C11 2.722(3) no . .
C9 C12 2.768(4) no . .
C9 C26 2.827(4) no . .
C13 C16 2.784(4) no . .
C14 C17 2.747(4) no . .
C15 C18 2.759(4) no . .
C15 C19 2.986(5) no . .
C17 C19 3.532(4) no . .
C20 C23 2.785(4) no . .
C21 C24 2.768(3) no . .
C22 C25 2.787(4) no . .
C22 C34 2.829(4) no . .
C27 C30 3.080(5) no . .
C29 C32 3.157(6) no . .
C41 C53 3.487(4) no . .
C42 C48 3.145(4) no . .
C42 C53 3.173(4) no . .
C43 C47 3.145(4) no . .
C43 C58 3.066(5) no . .
C44 C47 3.422(4) no . .
C45 C48 3.220(5) no . .
C45 C52 3.490(4) no . .
C46 C54 3.537(4) no . .
C46 C58 3.139(4) no . .
C47 C50 2.836(4) no . .
C48 C51 2.704(3) no . .
C49 C52 2.778(4) no . .
C49 C66 2.817(5) no . .
C53 C56 2.789(4) no . .
C54 C57 2.752(4) no . .
C55 C58 2.766(4) no . .
C55 C59 2.975(5) no . .
C57 C59 3.590(4) no . .
C60 C63 2.786(4) no . .
C61 C64 2.786(4) no . .
C62 C65 2.769(3) no . .
C64 C74 2.848(4) no . .
C77 C80 3.140(6) no . .
F1 O7 3.217(2) no . .
F1 C27 3.554(3) no . 1_655
F1 C56 3.547(3) no . .
F1 C57 3.440(3) no . .
F2 C35 3.470(3) no . 1_545
F2 C37 3.413(3) no . 1_545
F2 C55 3.287(3) no . 1_655
O1 C74 3.384(3) no . 1_565
O2 O8 3.146(2) no . 1_565
O2 C6 3.483(3) no . 1_655
O3 C51 3.455(3) no . .
O3 C67 3.415(4) no . 1_455
O3 C68 3.250(3) no . 1_455
O3 C69 3.490(3) no . 1_455
O4 C5 3.394(3) no . 1_455
O6 C66 3.289(3) no . 1_455
O7 F1 3.217(2) no . .
O8 O2 3.146(2) no . 1_545
O8 C25 3.315(3) no . 1_545
O9 C14 3.446(3) no . 1_655
O10 C57 3.544(3) no . 1_455
C5 O4 3.394(3) no . 1_655
C6 O2 3.483(3) no . 1_455
C6 C20 3.558(4) no . 1_455
C6 C25 3.542(4) no . 1_455
C14 O9 3.446(3) no . 1_455
C20 C6 3.558(4) no . 1_655
C25 O8 3.315(3) no . 1_565
C25 C6 3.542(4) no . 1_655
C27 F1 3.554(3) no . 1_455
C35 F2 3.470(3) no . 1_565
C37 F2 3.413(3) no . 1_565
C51 O3 3.455(3) no . .
C55 F2 3.287(3) no . 1_455
C56 F1 3.547(3) no . .
C57 F1 3.440(3) no . .
C57 O10 3.544(3) no . 1_655
C66 O6 3.289(3) no . 1_655
C67 O3 3.415(4) no . 1_655
C68 O3 3.250(3) no . 1_655
C69 O3 3.490(3) no . 1_655
C74 O1 3.384(3) no . 1_545
F1 H1 2.4065 no . .
F1 H2 3.5303 no . .
F1 H5 2.5332 no . .
F1 H11 2.4873 no . .
F2 H54 2.3052 no . .
F2 H55 3.5307 no . .
F2 H58 2.6787 no . .
F2 H64 2.4898 no . .
O1 H6 2.5871 no . .
O1 H7 3.0219 no . .
O1 H9 2.6361 no . .
O1 H10 3.0995 no . .
O1 H13 2.4475 no . .
O1 H17 2.5965 no . .
O2 H15 2.6608 no . .
O2 H16 2.4820 no . .
O2 H21 2.4506 no . .
O3 H15 2.4375 no . .
O3 H18 2.5192 no . .
O4 H11 2.6531 no . .
O4 H12 2.5013 no . .
O4 H24 2.5386 no . .
O4 H25 2.5480 no . .
O5 H19 2.6539 no . .
O5 H20 2.4862 no . .
O5 H41 2.5409 no . .
O5 H42 2.6033 no . .
O6 H59 2.5896 no . .
O6 H60 3.0131 no . .
O6 H62 2.6316 no . .
O6 H63 3.0875 no . .
O6 H66 2.4224 no . .
O6 H67 2.4017 no . .
O7 H68 2.6728 no . .
O7 H69 2.4863 no . .
O7 H71 2.3934 no . .
O8 H68 2.3894 no . .
O8 H74 2.5687 no . .
O9 H64 2.6726 no . .
O9 H65 2.4842 no . .
O9 H77 2.5939 no . .
O9 H78 2.5951 no . .
O10 H72 2.4691 no . .
O10 H73 2.6526 no . .
O10 H94 2.5081 no . .
O10 H95 2.5240 no . .
N1 H1 3.1425 no . .
N1 H2 2.7221 no . .
N1 H3 3.1381 no . .
N1 H4 2.7665 no . .
N1 H5 3.2714 no . .
N1 H6 2.6238 no . .
N1 H7 2.6238 no . .
N1 H8 3.2779 no . .
N1 H9 2.6330 no . .
N1 H10 2.6329 no . .
N1 H13 2.4621 no . .
N1 H17 2.4642 no . .
N2 H54 3.1449 no . .
N2 H55 2.6983 no . .
N2 H56 3.1385 no . .
N2 H57 2.7389 no . .
N2 H58 3.2746 no . .
N2 H59 2.6292 no . .
N2 H60 2.6293 no . .
N2 H61 3.2832 no . .
N2 H62 2.6376 no . .
N2 H63 2.6376 no . .
N2 H66 2.4801 no . .
N2 H67 2.4745 no . .
C1 H3 3.2668 no . .
C1 H4 2.7719 no . .
C1 H10 3.5543 no . .
C1 H13 2.7203 no . .
C1 H17 3.2318 no . .
C2 H5 2.8397 no . .
C2 H6 3.3856 no . .
C2 H7 2.7101 no . .
C2 H17 3.4988 no . .
C3 H8 2.8089 no . .
C3 H9 3.3675 no . .
C3 H10 2.6836 no . .
C3 H14 3.1139 no . .
C4 H1 3.2601 no . .
C4 H2 2.7667 no . .
C4 H13 3.3320 no . .
C4 H14 2.6388 no . .
C4 H17 2.7261 no . .
C5 H1 3.0325 no . .
C5 H2 2.6252 no . .
C5 H17 3.1728 no . .
C6 H3 3.0349 no . .
C6 H4 2.5726 no . .
C6 H13 3.2209 no . .
C6 H14 2.7998 no . .
C7 H1 2.6261 no . .
C7 H2 3.3660 no . .
C7 H4 3.0440 no . .
C7 H5 2.6771 no . .
C7 H6 2.6873 no . .
C7 H7 3.3318 no . .
C7 H11 3.2816 no . .
C7 H12 3.2639 no . .
C8 H1 2.7800 no . .
C8 H5 2.8715 no . .
C8 H6 3.4316 no . .
C8 H13 3.1890 no . .
C9 H12 3.2414 no . .
C9 H22 2.7123 no . .
C9 H23 2.8278 no . .
C10 H13 3.2393 no . .
C10 H22 2.6299 no . .
C10 H23 2.6605 no . .
C11 H11 3.2475 no . .
C12 H4 3.5108 no . .
C12 H6 3.3852 no . .
C12 H10 3.2092 no . .
C13 H2 3.0817 no . .
C13 H3 2.5794 no . .
C13 H4 3.3375 no . .
C13 H8 2.7029 no . .
C13 H9 2.7293 no . .
C13 H10 3.3541 no . .
C13 H15 3.2577 no . .
C13 H16 3.2490 no . .
C14 H3 2.8501 no . .
C14 H8 2.7174 no . .
C14 H9 3.2732 no . .
C14 H17 3.2184 no . .
C15 H16 3.2208 no . .
C16 H14 3.2191 no . .
C16 H17 3.2195 no . .
C17 H15 3.2209 no . .
C18 H2 3.2715 no . .
C18 H7 3.2973 no . .
C18 H14 3.2152 no . .
C19 H15 2.7937 no . .
C19 H18 2.5869 no . .
C19 H21 2.7087 no . .
C20 H19 3.2593 no . .
C20 H20 3.2457 no . .
C21 H21 3.2417 no . .
C22 H20 3.2527 no . .
C22 H39 2.6894 no . .
C22 H40 2.8488 no . .
C23 H18 3.2359 no . .
C23 H21 3.2413 no . .
C23 H39 2.6082 no . .
C23 H40 2.6778 no . .
C24 H19 3.2572 no . .
C25 H18 3.2403 no . .
C26 H11 2.5426 no . .
C26 H26 2.6149 no . .
C26 H27 2.8050 no . .
C27 H28 3.3760 no . .
C27 H29 2.7372 no . .
C27 H30 3.3271 no . .
C27 H31 2.7510 no . .
C28 H22 2.7263 no . .
C28 H23 2.7171 no . .
C28 H30 2.6864 no . .
C28 H31 2.7330 no . .
C29 H24 2.8338 no . .
C29 H25 2.6399 no . .
C29 H32 2.7024 no . .
C29 H33 3.3597 no . .
C29 H34 2.8793 no . .
C29 H35 3.4062 no . .
C30 H24 2.8591 no . .
C30 H25 3.2028 no . .
C30 H26 3.3570 no . .
C30 H27 2.7250 no . .
C30 H34 2.7629 no . .
C30 H35 2.6844 no . .
C31 H28 2.7094 no . .
C31 H29 2.7554 no . .
C31 H36 3.3040 no . .
C31 H37 2.6871 no . .
C31 H38 2.6871 no . .
C32 H28 2.8246 no . .
C32 H29 3.4990 no . .
C32 H30 2.7001 no . .
C32 H31 3.3423 no . .
C33 H32 2.6961 no . .
C33 H33 2.6156 no . .
C34 H19 2.5386 no . .
C34 H43 2.7353 no . .
C34 H44 2.6234 no . .
C35 H45 2.7152 no . .
C35 H46 2.7113 no . .
C36 H39 2.7296 no . .
C36 H40 2.6678 no . .
C36 H47 2.7447 no . .
C36 H48 2.7344 no . .
C37 H41 2.6697 no . .
C37 H42 2.7799 no . .
C37 H49 2.6897 no . .
C37 H50 2.7113 no . .
C38 H43 2.7426 no . .
C38 H44 2.7389 no . .
C38 H51 3.3590 no . .
C38 H52 2.7411 no . .
C38 H53 2.7411 no . .
C39 H45 2.7042 no . .
C39 H46 2.6934 no . .
C40 H47 2.7216 no . .
C40 H48 2.7428 no . .
C41 H56 3.2575 no . .
C41 H57 2.7278 no . .
C41 H63 3.5813 no . .
C41 H66 2.7345 no . .
C41 H67 3.4290 no . .
C42 H58 2.8418 no . .
C42 H59 3.3857 no . .
C42 H60 2.7087 no . .
C43 H61 2.8328 no . .
C43 H62 3.3812 no . .
C43 H63 2.7115 no . .
C43 H70 2.8661 no . .
C44 H54 3.2634 no . .
C44 H55 2.7392 no . .
C44 H66 3.4012 no . .
C44 H67 2.7222 no . .
C44 H70 2.6359 no . .
C45 H54 3.0219 no . .
C45 H55 2.6343 no . .
C45 H67 3.4463 no . .
C46 H56 3.0381 no . .
C46 H57 2.6134 no . .
C46 H66 3.3337 no . .
C46 H70 3.0452 no . .
C47 H54 2.6509 no . .
C47 H55 3.3799 no . .
C47 H57 2.9646 no . .
C47 H58 2.6936 no . .
C47 H59 2.6960 no . .
C47 H60 3.3414 no . .
C47 H64 3.2899 no . .
C47 H65 3.2645 no . .
C48 H54 2.7695 no . .
C48 H58 2.9610 no . .
C48 H59 3.5101 no . .
C48 H66 3.1931 no . .
C49 H65 3.2321 no . .
C49 H75 2.9234 no . .
C49 H76 2.5834 no . .
C50 H66 3.2413 no . .
C50 H75 2.7199 no . .
C50 H76 2.5484 no . .
C51 H64 3.2407 no . .
C52 H57 3.5177 no . .
C52 H59 3.3309 no . .
C52 H63 3.2892 no . .
C53 H55 3.0048 no . .
C53 H56 2.5808 no . .
C53 H57 3.3400 no . .
C53 H61 2.6927 no . .
C53 H62 2.7155 no . .
C53 H63 3.3473 no . .
C53 H68 3.2619 no . .
C53 H69 3.2534 no . .
C54 H55 3.4529 no . .
C54 H60 3.4837 no . .
C54 H62 3.4165 no . .
C54 H70 3.2115 no . .
C55 H69 3.2409 no . .
C56 H67 3.2126 no . .
C56 H70 3.2318 no . .
C57 H68 3.2441 no . .
C58 H56 2.6605 no . .
C58 H61 2.8565 no . .
C58 H62 3.4502 no . .
C58 H67 3.2091 no . .
C59 H68 2.7556 no . .
C59 H71 2.6895 no . .
C59 H74 2.6058 no . .
C60 H72 3.2417 no . .
C60 H73 3.2575 no . .
C61 H74 3.2459 no . .
C62 H73 3.2554 no . .
C63 H71 3.2481 no . .
C63 H74 3.2322 no . .
C63 H92 2.6985 no . .
C63 H93 2.6224 no . .
C64 H72 3.2511 no . .
C64 H92 2.8573 no . .
C64 H93 2.7535 no . .
C65 H71 3.2481 no . .
C66 H64 2.5370 no . .
C66 H79 2.6636 no . .
C66 H80 2.7002 no . .
C67 H81 2.6880 no . .
C67 H82 2.7432 no . .
C68 H75 2.7008 no . .
C68 H76 2.6996 no . .
C68 H83 2.6642 no . .
C68 H84 2.7606 no . .
C69 H77 2.7437 no . .
C69 H78 2.7081 no . .
C69 H85 2.7106 no . .
C69 H86 2.7704 no . .
C70 H79 2.6934 no . .
C70 H80 2.7480 no . .
C70 H87 2.7652 no . .
C70 H88 2.6632 no . .
C71 H81 2.6897 no . .
C71 H82 2.7848 no . .
C71 H89 3.3504 no . .
C71 H90 2.7345 no . .
C71 H91 2.7346 no . .
C72 H83 2.6849 no . .
C72 H84 2.7456 no . .
C73 H85 2.6721 no . .
C73 H86 2.7723 no . .
C74 H73 2.5605 no . .
C74 H96 2.7167 no . .
C74 H97 2.7343 no . .
C75 H98 2.7184 no . .
C75 H99 2.6826 no . .
C76 H92 2.7566 no . .
C76 H93 2.7420 no . .
C76 H100 2.7847 no . .
C76 H101 2.6768 no . .
C77 H94 2.6863 no . .
C77 H95 2.7045 no . .
C77 H102 2.7128 no . .
C77 H103 3.3965 no . .
C77 H105 3.4728 no . .
C77 H106 2.8079 no . .
C78 H96 2.7432 no . .
C78 H97 2.7076 no . .
C78 H104 3.3614 no . .
C78 H105 2.7033 no . .
C78 H106 2.7034 no . .
C79 H98 2.6906 no . .
C79 H99 2.8039 no . .
C80 H98 3.3571 no . .
C80 H99 2.8807 no . .
C80 H100 2.6815 no . .
C80 H101 3.3337 no . .
H1 H3 2.5104 no . .
H1 H4 2.2955 no . .
H1 H5 2.9999 no . .
H1 H7 3.3060 no . .
H2 H3 2.2955 no . .
H2 H4 2.8440 no . .
H2 H5 2.8740 no . .
H2 H6 3.5152 no . .
H2 H7 2.4222 no . .
H2 H17 3.1275 no . .
H3 H8 3.0018 no . .
H3 H10 3.3136 no . .
H3 H14 2.6822 no . .
H4 H8 2.7949 no . .
H4 H9 3.4736 no . .
H4 H10 2.3732 no . .
H4 H13 3.5322 no . .
H6 H13 3.4624 no . .
H6 H17 3.4045 no . .
H7 H17 2.5354 no . .
H8 H14 2.2376 no . .
H9 H13 3.3112 no . .
H9 H14 3.2071 no . .
H10 H13 2.6497 no . .
H11 H22 2.2459 no . .
H11 H23 2.4342 no . .
H12 H13 2.2984 no . .
H14 H15 2.3066 no . .
H16 H17 2.3142 no . .
H18 H19 2.3183 no . .
H19 H39 2.2398 no . .
H19 H40 2.4251 no . .
H20 H21 2.3019 no . .
H22 H24 2.8211 no . .
H22 H25 2.3399 no . .
H22 H26 2.4665 no . .
H22 H27 3.1443 no . .
H23 H24 2.3470 no . .
H23 H25 2.8212 no . .
H23 H26 2.8378 no . .
H23 H27 2.6587 no . .
H24 H26 2.8233 no . .
H24 H27 2.2868 no . .
H24 H29 3.1469 no . .
H24 H30 2.9709 no . .
H24 H31 2.3528 no . .
H25 H26 2.4372 no . .
H25 H27 2.8233 no . .
H25 H28 3.5283 no . .
H25 H29 2.4688 no . .
H25 H31 2.7626 no . .
H26 H28 2.3344 no . .
H26 H29 2.3732 no . .
H26 H30 3.5526 no . .
H27 H28 2.3735 no . .
H27 H29 2.8452 no . .
H27 H30 2.5128 no . .
H27 H31 3.0178 no . .
H28 H30 2.3542 no . .
H28 H31 2.8121 no . .
H28 H32 2.9124 no . .
H28 H34 2.3151 no . .
H28 H35 3.0350 no . .
H29 H30 2.8121 no . .
H29 H31 2.3179 no . .
H29 H32 2.5497 no . .
H29 H33 3.5754 no . .
H29 H34 3.1621 no . .
H30 H32 2.8392 no . .
H30 H33 2.3973 no . .
H30 H34 3.0086 no . .
H30 H35 2.4821 no . .
H31 H32 2.3953 no . .
H31 H33 2.2952 no . .
H31 H35 3.5228 no . .
H32 H34 2.2762 no . .
H32 H35 2.7876 no . .
H32 H36 3.5527 no . .
H32 H37 2.5370 no . .
H32 H38 3.0043 no . .
H33 H34 2.7872 no . .
H33 H35 2.3394 no . .
H33 H36 3.4941 no . .
H33 H37 2.8823 no . .
H33 H38 2.4522 no . .
H34 H36 2.3377 no . .
H34 H37 2.3505 no . .
H34 H38 2.8254 no . .
H35 H36 2.3376 no . .
H35 H37 2.8254 no . .
H35 H38 2.3504 no . .
H39 H41 2.8313 no . .
H39 H42 2.3335 no . .
H39 H43 2.6080 no . .
H39 H44 2.9241 no . .
H40 H41 2.3803 no . .
H40 H42 2.8317 no . .
H40 H43 3.0010 no . .
H40 H44 2.4217 no . .
H41 H43 2.8244 no . .
H41 H44 2.3963 no . .
H41 H45 2.9031 no . .
H41 H46 2.4833 no . .
H42 H43 2.3102 no . .
H42 H44 2.8239 no . .
H42 H45 2.6057 no . .
H42 H46 3.0655 no . .
H43 H45 2.3563 no . .
H43 H46 2.8307 no . .
H43 H47 2.5773 no . .
H43 H48 3.0049 no . .
H44 H45 2.8308 no . .
H44 H46 2.3593 no . .
H44 H47 3.0151 no . .
H44 H48 2.5621 no . .
H45 H47 2.3427 no . .
H45 H48 2.8219 no . .
H45 H49 2.5064 no . .
H45 H50 2.9847 no . .
H46 H47 2.8216 no . .
H46 H48 2.3511 no . .
H46 H49 2.9350 no . .
H46 H50 2.5180 no . .
H47 H49 2.3604 no . .
H47 H50 2.8258 no . .
H47 H51 3.5904 no . .
H47 H52 2.9991 no . .
H47 H53 2.5648 no . .
H48 H49 2.8258 no . .
H48 H50 2.3433 no . .
H48 H52 2.5872 no . .
H48 H53 3.0316 no . .
H49 H51 2.3219 no . .
H49 H52 2.8148 no . .
H49 H53 2.3385 no . .
H50 H51 2.3220 no . .
H50 H52 2.3385 no . .
H50 H53 2.8148 no . .
H54 H56 2.4983 no . .
H54 H57 2.3085 no . .
H54 H58 2.9864 no . .
H54 H60 3.2883 no . .
H55 H56 2.3101 no . .
H55 H57 2.8501 no . .
H55 H58 2.8964 no . .
H55 H59 3.5193 no . .
H55 H60 2.4247 no . .
H55 H67 3.4643 no . .
H56 H61 3.0057 no . .
H56 H63 3.3203 no . .
H56 H70 2.2964 no . .
H57 H61 2.8510 no . .
H57 H62 3.5069 no . .
H57 H63 2.4190 no . .
H57 H66 3.5948 no . .
H57 H70 3.4467 no . .
H59 H66 3.3819 no . .
H59 H67 3.5773 no . .
H60 H67 2.8873 no . .
H61 H70 2.5524 no . .
H62 H66 3.4161 no . .
H62 H67 3.4904 no . .
H62 H70 3.5490 no . .
H63 H66 2.7771 no . .
H64 H75 2.5138 no . .
H64 H76 2.1372 no . .
H65 H66 2.2972 no . .
H67 H68 2.3071 no . .
H69 H70 2.3097 no . .
H71 H72 2.3011 no . .
H73 H74 2.3100 no . .
H73 H92 2.4191 no . .
H73 H93 2.3219 no . .
H75 H77 2.8383 no . .
H75 H78 2.3635 no . .
H75 H79 2.4928 no . .
H75 H80 2.9900 no . .
H76 H77 2.3642 no . .
H76 H78 2.8383 no . .
H76 H79 2.9328 no . .
H76 H80 2.5305 no . .
H77 H79 2.8316 no . .
H77 H80 2.3443 no . .
H77 H81 2.9745 no . .
H77 H82 2.5946 no . .
H78 H79 2.3721 no . .
H78 H80 2.8319 no . .
H78 H81 2.4973 no . .
H78 H82 3.0046 no . .
H79 H81 2.3765 no . .
H79 H82 2.8276 no . .
H79 H83 2.4576 no . .
H79 H84 3.0130 no . .
H80 H81 2.8275 no . .
H80 H82 2.3330 no . .
H80 H83 2.9490 no . .
H80 H84 2.6189 no . .
H81 H83 2.3813 no . .
H81 H84 2.8154 no . .
H81 H85 2.4855 no . .
H81 H86 2.9800 no . .
H82 H83 2.8151 no . .
H82 H84 2.3047 no . .
H82 H85 3.0340 no . .
H82 H86 2.6514 no . .
H83 H85 2.3804 no . .
H83 H86 2.8280 no . .
H83 H87 3.0074 no . .
H83 H88 2.4460 no . .
H84 H85 2.8281 no . .
H84 H86 2.3320 no . .
H84 H87 2.6199 no . .
H84 H88 2.9445 no . .
H85 H87 2.8158 no . .
H85 H88 2.3842 no . .
H85 H89 3.5516 no . .
H85 H90 2.5156 no . .
H85 H91 2.9284 no . .
H86 H87 2.3034 no . .
H86 H88 2.8157 no . .
H86 H90 3.0820 no . .
H86 H91 2.6217 no . .
H87 H89 2.3213 no . .
H87 H90 2.8144 no . .
H87 H91 2.3381 no . .
H88 H89 2.3214 no . .
H88 H90 2.3380 no . .
H88 H91 2.8145 no . .
H92 H94 2.8231 no . .
H92 H95 2.3401 no . .
H92 H96 3.0229 no . .
H92 H97 2.6021 no . .
H93 H94 2.3515 no . .
H93 H95 2.8233 no . .
H93 H96 2.5673 no . .
H93 H97 3.0277 no . .
H94 H96 2.3596 no . .
H94 H97 2.8265 no . .
H94 H98 2.5210 no . .
H94 H99 2.9178 no . .
H95 H96 2.8265 no . .
H95 H97 2.3453 no . .
H95 H98 3.0003 no . .
H95 H99 2.5020 no . .
H96 H98 2.3414 no . .
H96 H99 2.8290 no . .
H96 H100 3.1060 no . .
H96 H101 2.5222 no . .
H97 H98 2.8290 no . .
H97 H99 2.3692 no . .
H97 H100 2.5998 no . .
H97 H101 2.8868 no . .
H98 H100 2.8326 no . .
H98 H101 2.4058 no . .
H98 H102 2.4613 no . .
H98 H103 3.5352 no . .
H98 H106 2.9794 no . .
H99 H100 2.3213 no . .
H99 H101 2.8330 no . .
H99 H102 3.0200 no . .
H99 H105 3.1511 no . .
H99 H106 2.3242 no . .
H100 H102 2.8838 no . .
H100 H103 2.4654 no . .
H100 H104 3.5729 no . .
H100 H105 2.5005 no . .
H100 H106 2.9141 no . .
H101 H102 2.4631 no . .
H101 H103 2.3510 no . .
H101 H105 3.5226 no . .
H101 H106 3.5984 no . .
H102 H104 2.2645 no . .
H102 H105 2.7656 no . .
H102 H106 2.2783 no . .
H103 H104 2.2646 no . .
H103 H105 2.2784 no . .
H103 H106 2.7656 no . .
F1 H25 2.6290 no . 1_655
F1 H29 2.8985 no . 1_655
F1 H31 3.4937 no . 1_655
F1 H69 3.2206 no . .
F1 H71 2.8975 no . .
F2 H35 3.3210 no . 1_756
F2 H36 3.4578 no . 1_756
F2 H38 3.5754 no . 1_756
F2 H41 2.6091 no . 1_545
F2 H45 3.5254 no . 1_545
F2 H46 2.5902 no . 1_545
F2 H67 3.1870 no . 1_655
F2 H68 2.5647 no . 1_655
O1 H73 3.4958 no . 1_565
O1 H93 2.4335 no . 1_565
O1 H96 3.5644 no . 1_565
O1 H100 3.1974 no . 1_665
O1 H103 3.1472 no . 1_665
O2 H8 3.1806 no . 1_655
O2 H9 3.4199 no . 1_655
O2 H10 3.2768 no . 1_655
O2 H42 2.9985 no . 1_455
O2 H74 3.5872 no . 1_565
O3 H8 3.5641 no . 1_655
O3 H39 3.4576 no . 1_455
O3 H42 3.5077 no . 1_455
O3 H43 3.2933 no . 1_455
O3 H65 2.7427 no . .
O3 H66 3.0450 no . .
O3 H75 3.5271 no . 1_455
O3 H78 2.8319 no . 1_455
O3 H79 2.6721 no . 1_455
O3 H81 2.9288 no . 1_455
O4 H5 2.8973 no . 1_455
O4 H7 3.0293 no . 1_455
O4 H61 3.5859 no . 1_455
O4 H70 3.0429 no . 1_455
O4 H84 3.0093 no . 1_354
O4 H86 3.3474 no . 1_354
O4 H87 3.5747 no . 1_354
O5 H15 3.2570 no . 1_655
O5 H49 3.1257 no . 1_455
O5 H55 3.1932 no . 1_565
O5 H58 3.3710 no . 1_565
O5 H60 3.0804 no . 1_565
O5 H74 3.1840 no . 1_665
O6 H64 2.9216 no . 1_455
O6 H75 2.4590 no . 1_455
O6 H76 3.2970 no . 1_455
O7 H1 3.5882 no . .
O7 H54 3.5744 no . 1_455
O7 H92 3.0285 no . 1_655
O7 H95 3.5490 no . 1_655
O8 H21 2.5250 no . 1_545
O8 H42 2.9164 no . 1_445
O8 H54 3.0665 no . 1_455
O8 H55 3.5378 no . 1_455
O9 H14 2.7783 no . 1_655
O9 H15 3.3738 no . 1_655
O9 H83 3.4895 no . 1_455
O9 H88 3.1336 no . 1_455
O10 H22 3.5370 no . .
O10 H26 2.8673 no . .
O10 H69 3.0033 no . 1_455
O10 H105 2.7561 no . 1_655
N1 H93 3.5114 no . 1_565
C2 H57 3.4389 no . 1_455
C2 H62 3.3488 no . .
C3 H57 3.1369 no . 1_455
C5 H12 3.5362 no . 1_655
C5 H25 3.2320 no . 1_655
C5 H89 3.5968 no . 1_354
C5 H101 3.4825 no . 1_665
C5 H103 3.2457 no . 1_665
C6 H21 3.5375 no . 1_455
C6 H93 3.5506 no . 1_565
C8 H56 3.5266 no . 1_455
C8 H57 3.5085 no . 1_455
C8 H87 3.5271 no . 1_354
C9 H32 3.2069 no . 1_655
C9 H56 3.4451 no . 1_455
C9 H70 3.1904 no . 1_455
C9 H71 3.4003 no . .
C9 H87 3.2267 no . 1_354
C10 H61 3.1159 no . 1_455
C10 H70 3.0942 no . 1_455
C10 H84 3.5621 no . 1_354
C10 H86 3.3886 no . 1_354
C10 H87 3.0462 no . 1_354
C11 H7 3.3638 no . 1_455
C11 H61 2.8831 no . 1_455
C11 H86 3.1204 no . 1_354
C11 H87 3.2155 no . 1_354
C11 H91 3.3457 no . 1_354
C11 H101 3.4634 no . 1_565
C12 H61 3.2653 no . 1_455
C12 H87 3.5409 no . 1_354
C12 H91 3.1138 no . 1_354
C12 H96 3.3899 no . 1_565
C13 H62 3.3967 no . .
C14 H75 3.5506 no . 1_455
C15 H39 3.1572 no . 1_455
C15 H74 3.4990 no . 1_565
C15 H75 3.4025 no . 1_455
C15 H78 3.2788 no . 1_455
C16 H74 3.1855 no . 1_565
C17 H10 3.4740 no . 1_655
C17 H62 3.4382 no . .
C17 H74 3.2284 no . 1_565
C17 H97 3.4022 no . 1_665
C18 H62 3.2559 no . .
C18 H74 3.5850 no . 1_565
C18 H100 3.3573 no . 1_665
C18 H101 3.3716 no . 1_665
C19 H8 2.9734 no . 1_655
C19 H42 2.9487 no . 1_455
C19 H43 3.3189 no . 1_455
C19 H65 3.1520 no . .
C20 H8 2.8254 no . 1_655
C20 H9 3.5003 no . 1_655
C20 H42 3.1575 no . 1_455
C20 H43 3.2786 no . 1_455
C20 H45 2.9725 no . 1_455
C20 H65 3.2508 no . .
C21 H8 3.3730 no . 1_655
C21 H14 3.4072 no . 1_655
C21 H43 3.2429 no . 1_455
C21 H45 3.0651 no . 1_455
C21 H47 3.2062 no . 1_455
C21 H65 2.7951 no . .
C21 H85 3.3835 no . 1_455
C22 H14 3.3348 no . 1_655
C22 H15 3.4581 no . 1_655
C22 H45 3.2328 no . 1_455
C22 H47 3.1123 no . 1_455
C22 H49 3.2039 no . 1_455
C23 H14 3.5636 no . 1_655
C23 H15 3.4114 no . 1_655
C23 H45 3.2807 no . 1_455
C23 H49 3.0222 no . 1_455
C24 H45 3.1247 no . 1_455
C24 H73 3.1730 no . 1_665
C24 H74 3.3608 no . 1_665
C25 H8 3.0804 no . 1_655
C25 H9 3.1164 no . 1_655
C25 H42 3.4126 no . 1_455
C25 H45 2.9799 no . 1_455
C25 H73 3.4823 no . 1_665
C26 H5 3.4830 no . 1_455
C26 H32 3.4738 no . 1_655
C26 H69 3.2387 no . 1_455
C26 H70 3.1433 no . 1_455
C26 H72 3.3230 no . .
C26 H84 3.0593 no . 1_354
C27 H5 2.9245 no . 1_455
C27 H69 3.1232 no . 1_455
C27 H80 3.4170 no . 1_354
C27 H84 3.3977 no . 1_354
C28 H37 3.3774 no . 1_655
C28 H52 3.3651 no . 1_344
C28 H69 3.3965 no . 1_455
C28 H95 3.2866 no . .
C29 H52 3.2601 no . 1_344
C29 H95 3.0371 no . .
C30 H76 3.0872 no . 1_354
C30 H80 3.3162 no . 1_354
C31 H11 3.4570 no . 1_455
C31 H23 3.3264 no . 1_455
C31 H76 3.4715 no . 1_354
C32 H46 3.2416 no . 1_344
C32 H48 3.2623 no . 1_344
C32 H50 3.4065 no . 1_344
C32 H106 3.4249 no . .
C33 H23 3.5861 no . 1_455
C33 H27 3.4009 no . 1_455
C33 H46 3.5427 no . 1_344
C33 H51 3.1684 no . 1_244
C33 H58 3.2206 no . 1_354
C33 H59 3.5868 no . 1_354
C33 H106 3.3030 no . .
C34 H15 3.1235 no . 1_655
C34 H49 3.3348 no . 1_455
C34 H58 3.4047 no . 1_565
C35 H58 3.1485 no . 1_565
C36 H36 3.4312 no . 1_766
C36 H104 3.5918 no . 1_766
C37 H35 3.4152 no . 1_766
C37 H36 3.5669 no . 1_766
C38 H34 3.2980 no . 1_766
C38 H35 3.4921 no . 1_766
C38 H85 3.5532 no . .
C38 H98 3.5373 no . 1_766
C39 H28 3.5233 no . 1_766
C39 H35 3.5222 no . 1_766
C39 H40 3.3278 no . 1_655
C39 H59 3.4250 no . 1_665
C39 H60 3.1393 no . 1_665
C40 H27 3.5268 no . 1_766
C40 H28 3.2221 no . 1_766
C40 H40 3.1228 no . 1_655
C40 H90 3.4723 no . .
C40 H94 3.2666 no . 1_766
C40 H104 3.0659 no . 1_866
C42 H41 3.4544 no . 1_545
C42 H68 3.4445 no . 1_655
C43 H4 3.2905 no . 1_655
C45 H36 3.3884 no . 1_756
C45 H38 3.4050 no . 1_756
C45 H41 3.1110 no . 1_545
C45 H49 3.0532 no . 1_445
C45 H50 3.3497 no . 1_445
C45 H51 3.5053 no . 1_445
C46 H2 3.0155 no . .
C46 H4 3.5365 no . 1_655
C47 H4 3.4574 no . 1_655
C47 H38 3.4993 no . 1_756
C48 H3 3.4477 no . 1_655
C48 H35 3.4392 no . 1_756
C48 H38 3.2484 no . 1_756
C48 H68 3.4837 no . 1_655
C49 H3 3.1951 no . 1_655
C49 H35 3.1453 no . 1_756
C49 H38 3.4955 no . 1_756
C49 H67 3.4721 no . 1_655
C50 H3 3.1401 no . 1_655
C50 H14 3.0926 no . 1_655
C50 H83 3.4979 no . 1_455
C51 H3 3.2874 no . 1_655
C51 H4 3.5657 no . 1_655
C51 H8 3.2844 no . 1_655
C51 H14 3.1920 no . 1_655
C51 H18 3.2521 no . .
C51 H79 3.3120 no . 1_455
C51 H83 3.0572 no . 1_455
C52 H3 3.5270 no . 1_655
C52 H4 3.2839 no . 1_655
C52 H79 3.1270 no . 1_455
C53 H2 3.2331 no . .
C54 H1 3.5501 no . .
C54 H2 3.5961 no . .
C54 H20 3.5365 no . 1_545
C55 H1 3.3151 no . .
C55 H20 3.5407 no . 1_545
C55 H54 3.1831 no . 1_455
C56 H1 3.1316 no . .
C56 H92 3.2621 no . 1_655
C57 H1 3.2431 no . .
C57 H22 3.1907 no . 1_655
C57 H25 3.2372 no . 1_655
C57 H92 3.3003 no . 1_655
C58 H1 3.4865 no . .
C58 H2 3.2565 no . .
C58 H22 3.1297 no . 1_655
C59 H21 3.4090 no . 1_545
C59 H54 3.1684 no . 1_455
C59 H55 3.5695 no . 1_455
C59 H56 3.5434 no . 1_455
C59 H92 3.3417 no . 1_655
C59 H97 3.2908 no . 1_655
C60 H55 3.5579 no . 1_455
C60 H56 3.2403 no . 1_455
C60 H97 3.0623 no . 1_655
C61 H11 3.1176 no . .
C61 H29 3.5567 no . 1_655
C61 H56 3.3401 no . 1_455
C61 H97 3.2287 no . 1_655
C61 H99 3.3873 no . 1_655
C62 H11 3.1496 no . .
C62 H22 3.0646 no . .
C62 H99 3.3911 no . 1_655
C62 H100 3.3226 no . 1_655
C62 H105 3.3083 no . 1_655
C63 H69 3.3962 no . 1_455
C63 H100 3.1715 no . 1_655
C63 H105 3.1731 no . 1_655
C64 H20 3.1182 no . 1_445
C64 H100 3.3624 no . 1_655
C65 H20 3.1990 no . 1_445
C65 H55 3.4022 no . 1_455
C65 H97 3.5997 no . 1_655
C66 H14 3.5814 no . 1_655
C66 H15 3.4071 no . 1_655
C66 H30 3.2129 no . 1_756
C66 H88 3.5875 no . 1_455
C67 H15 3.2579 no . 1_655
C67 H30 3.5345 no . 1_756
C67 H88 3.1688 no . 1_455
C68 H24 3.3316 no . 1_756
C68 H30 3.4978 no . 1_756
C69 H18 3.4682 no . 1_655
C69 H24 3.3562 no . 1_756
C70 H18 3.2284 no . 1_655
C70 H23 3.5166 no . 1_756
C70 H24 3.5286 no . 1_756
C71 H18 3.3189 no . 1_655
C71 H47 3.5745 no . .
C71 H102 3.5916 no . 1_766
C72 H77 3.0963 no . 1_655
C73 H6 3.4215 no . 1_756
C73 H53 3.4186 no . .
C73 H77 3.3317 no . 1_655
C73 H103 3.3317 no . 1_866
C74 H9 3.4438 no . 1_545
C74 H69 3.4431 no . 1_455
C74 H105 3.4462 no . 1_655
C75 H26 3.3117 no . .
C75 H28 3.4781 no . .
C75 H52 3.2301 no . 1_344
C76 H16 3.2056 no . 1_445
C77 H48 3.4640 no . 1_344
C78 H12 3.4903 no . 1_545
C78 H17 3.0836 no . 1_445
C79 H6 3.2818 no . 1_445
C79 H89 3.5284 no . 1_244
C80 H36 3.5994 no . .
C80 H37 3.5917 no . .
C80 H44 3.1663 no . 1_344
C80 H51 3.4950 no . 1_244
C80 H53 3.3852 no . 1_244
H1 O7 3.5882 no . .
H1 C54 3.5501 no . .
H1 C55 3.3151 no . .
H1 C56 3.1316 no . .
H1 C57 3.2431 no . .
H1 C58 3.4865 no . .
H1 H57 2.8983 no . 1_455
H2 C46 3.0155 no . .
H2 C53 3.2331 no . .
H2 C54 3.5961 no . .
H2 C58 3.2565 no . .
H2 H61 2.7799 no . .
H2 H62 2.4744 no . .
H2 H70 3.5276 no . .
H3 C48 3.4477 no . 1_455
H3 C49 3.1951 no . 1_455
H3 C50 3.1401 no . 1_455
H3 C51 3.2874 no . 1_455
H3 C52 3.5270 no . 1_455
H3 H57 3.4649 no . 1_455
H3 H62 3.2308 no . .
H3 H64 3.5615 no . 1_455
H4 C43 3.2905 no . 1_455
H4 C46 3.5365 no . 1_455
H4 C47 3.4574 no . 1_455
H4 C51 3.5657 no . 1_455
H4 C52 3.2839 no . 1_455
H4 H57 2.3438 no . 1_455
H4 H63 2.7335 no . 1_455
H4 H66 3.4903 no . 1_455
H5 O4 2.8973 no . 1_655
H5 C26 3.4830 no . 1_655
H5 C27 2.9245 no . 1_655
H5 H24 2.8231 no . 1_655
H5 H25 2.2826 no . 1_655
H6 C73 3.4215 no . 1_354
H6 C79 3.2818 no . 1_665
H6 H89 2.7291 no . 1_354
H6 H91 3.2636 no . 1_354
H6 H101 3.2254 no . 1_665
H6 H103 2.4193 no . 1_665
H7 O4 3.0293 no . 1_655
H7 C11 3.3638 no . 1_655
H7 H12 2.6814 no . 1_655
H7 H25 3.5635 no . 1_655
H7 H61 3.4306 no . .
H7 H101 2.8574 no . 1_665
H7 H103 3.2799 no . 1_665
H8 O2 3.1806 no . 1_455
H8 O3 3.5641 no . 1_455
H8 C19 2.9734 no . 1_455
H8 C20 2.8254 no . 1_455
H8 C21 3.3730 no . 1_455
H8 C25 3.0804 no . 1_455
H8 C51 3.2844 no . 1_455
H8 H21 3.2907 no . 1_455
H8 H65 2.9217 no . 1_455
H9 O2 3.4199 no . 1_455
H9 C20 3.5003 no . 1_455
H9 C25 3.1164 no . 1_455
H9 C74 3.4438 no . 1_565
H9 H16 3.4852 no . 1_455
H9 H21 2.9620 no . 1_455
H9 H73 2.7698 no . 1_565
H9 H92 3.2939 no . 1_565
H9 H93 2.7158 no . 1_565
H10 O2 3.2768 no . 1_455
H10 C17 3.4740 no . 1_455
H10 H16 2.9549 no . 1_455
H10 H63 2.8124 no . 1_455
H11 C31 3.4570 no . 1_655
H11 C61 3.1176 no . .
H11 C62 3.1496 no . .
H11 H29 3.4173 no . 1_655
H11 H32 2.5679 no . 1_655
H11 H56 3.4864 no . 1_455
H11 H70 3.1391 no . 1_455
H11 H71 2.7200 no . .
H11 H72 2.7867 no . .
H12 C5 3.5362 no . 1_455
H12 C78 3.4903 no . 1_565
H12 H7 2.6814 no . 1_455
H12 H17 3.4649 no . 1_455
H12 H61 3.0418 no . 1_455
H12 H86 2.8597 no . 1_354
H12 H91 3.4672 no . 1_354
H12 H96 3.1902 no . 1_565
H12 H101 2.5633 no . 1_565
H13 H16 3.5726 no . 1_455
H13 H91 3.0865 no . 1_354
H13 H93 3.5282 no . 1_565
H13 H96 2.6395 no . 1_565
H14 O9 2.7783 no . 1_455
H14 C21 3.4072 no . 1_455
H14 C22 3.3348 no . 1_455
H14 C23 3.5636 no . 1_455
H14 C50 3.0926 no . 1_455
H14 C51 3.1920 no . 1_455
H14 C66 3.5814 no . 1_455
H14 H65 2.9790 no . 1_455
H14 H75 3.3623 no . 1_455
H15 O5 3.2570 no . 1_455
H15 O9 3.3738 no . 1_455
H15 C22 3.4581 no . 1_455
H15 C23 3.4114 no . 1_455
H15 C34 3.1235 no . 1_455
H15 C66 3.4071 no . 1_455
H15 C67 3.2579 no . 1_455
H15 H19 3.3392 no . 1_455
H15 H39 2.3765 no . 1_455
H15 H42 3.3722 no . 1_455
H15 H75 3.1122 no . 1_455
H15 H78 2.4482 no . 1_455
H16 C76 3.2056 no . 1_665
H16 H9 3.4852 no . 1_655
H16 H10 2.9549 no . 1_655
H16 H13 3.5726 no . 1_655
H16 H74 3.5230 no . 1_565
H16 H96 2.8488 no . 1_665
H16 H97 2.6669 no . 1_665
H16 H100 3.5061 no . 1_665
H16 H101 3.3609 no . 1_665
H17 C78 3.0836 no . 1_665
H17 H12 3.4649 no . 1_655
H17 H62 3.5522 no . .
H17 H100 2.7110 no . 1_665
H17 H101 2.5593 no . 1_665
H18 C51 3.2521 no . .
H18 C69 3.4682 no . 1_455
H18 C70 3.2284 no . 1_455
H18 C71 3.3189 no . 1_455
H18 H43 3.1025 no . 1_455
H18 H45 3.5430 no . 1_455
H18 H47 3.2115 no . 1_455
H18 H65 2.3551 no . .
H18 H81 2.9031 no . 1_455
H18 H83 2.7008 no . 1_455
H18 H85 2.7096 no . 1_455
H18 H88 3.4693 no . 1_455
H19 H15 3.3392 no . 1_655
H19 H47 3.0669 no . 1_455
H19 H49 3.2760 no . 1_455
H19 H53 3.4258 no . 1_455
H19 H78 3.2741 no . .
H19 H85 3.3113 no . 1_455
H19 H88 3.3017 no . 1_455
H19 H90 3.0447 no . 1_455
H20 C54 3.5365 no . 1_565
H20 C55 3.5407 no . 1_565
H20 C64 3.1182 no . 1_665
H20 C65 3.1990 no . 1_665
H20 H55 3.0546 no . 1_565
H20 H60 3.4973 no . 1_565
H20 H73 2.7134 no . 1_665
H20 H74 2.8655 no . 1_665
H21 O8 2.5250 no . 1_565
H21 C6 3.5375 no . 1_655
H21 C59 3.4090 no . 1_565
H21 H8 3.2907 no . 1_655
H21 H9 2.9620 no . 1_655
H21 H42 3.3136 no . 1_455
H21 H45 3.4308 no . 1_455
H21 H68 3.4221 no . 1_565
H21 H73 3.2731 no . 1_665
H21 H92 3.2774 no . 1_665
H22 O10 3.5370 no . .
H22 C57 3.1907 no . 1_455
H22 C58 3.1297 no . 1_455
H22 C62 3.0646 no . .
H22 H32 3.4961 no . 1_655
H22 H69 2.6246 no . 1_455
H22 H70 2.4824 no . 1_455
H22 H72 2.5765 no . .
H23 C31 3.3264 no . 1_655
H23 C33 3.5861 no . 1_655
H23 C70 3.5166 no . 1_354
H23 H32 2.6568 no . 1_655
H23 H33 3.1416 no . 1_655
H23 H37 2.9466 no . 1_655
H23 H38 3.5238 no . 1_655
H23 H72 3.2132 no . .
H23 H84 2.5483 no . 1_354
H24 C68 3.3316 no . 1_354
H24 C69 3.3562 no . 1_354
H24 C70 3.5286 no . 1_354
H24 H5 2.8231 no . 1_455
H24 H80 2.5873 no . 1_354
H24 H82 2.9106 no . 1_354
H24 H84 2.8302 no . 1_354
H25 F1 2.6290 no . 1_455
H25 C5 3.2320 no . 1_455
H25 C57 3.2372 no . 1_455
H25 H5 2.2826 no . 1_455
H25 H7 3.5635 no . 1_455
H25 H69 2.5717 no . 1_455
H25 H70 3.5498 no . 1_455
H26 O10 2.8673 no . .
H26 C75 3.3117 no . .
H26 H37 3.2170 no . 1_655
H26 H51 3.5509 no . 1_344
H26 H52 3.1227 no . 1_344
H26 H69 2.9261 no . 1_455
H26 H72 3.2771 no . .
H26 H94 3.2904 no . .
H26 H95 2.6469 no . .
H27 C33 3.4009 no . 1_655
H27 C40 3.5268 no . 1_344
H27 H37 2.7080 no . 1_655
H27 H38 3.2910 no . 1_655
H27 H51 3.0870 no . 1_344
H27 H52 3.1497 no . 1_344
H27 H80 3.1481 no . 1_354
H28 C39 3.5233 no . 1_344
H28 C40 3.2221 no . 1_344
H28 C75 3.4781 no . .
H28 H48 3.3465 no . 1_344
H28 H50 3.0924 no . 1_344
H28 H51 3.4621 no . 1_344
H28 H52 2.4545 no . 1_344
H28 H94 3.4268 no . .
H28 H95 2.6894 no . .
H28 H99 3.1531 no . .
H29 F1 2.8985 no . 1_455
H29 C61 3.5567 no . 1_455
H29 H11 3.4173 no . 1_455
H29 H69 3.3527 no . 1_455
H29 H71 2.7003 no . 1_455
H29 H95 2.7682 no . .
H30 C66 3.2129 no . 1_354
H30 C67 3.5345 no . 1_354
H30 C68 3.4978 no . 1_354
H30 H50 3.3102 no . 1_344
H30 H64 3.5778 no . 1_354
H30 H76 2.3330 no . 1_354
H30 H77 3.3607 no . 1_354
H30 H80 2.7076 no . 1_354
H31 F1 3.4937 no . 1_455
H31 H76 3.2150 no . 1_354
H31 H77 3.1164 no . 1_354
H31 H80 3.0477 no . 1_354
H31 H87 3.2693 no . 1_254
H32 C9 3.2069 no . 1_455
H32 C26 3.4738 no . 1_455
H32 H11 2.5679 no . 1_455
H32 H22 3.4961 no . 1_455
H32 H23 2.6568 no . 1_455
H32 H71 3.5089 no . 1_455
H32 H72 3.0255 no . 1_455
H33 H23 3.1416 no . 1_455
H33 H76 3.1022 no . 1_354
H33 H83 3.4649 no . 1_254
H33 H84 3.2500 no . 1_254
H33 H87 3.1483 no . 1_254
H33 H88 3.2934 no . 1_254
H34 C38 3.2980 no . 1_344
H34 H46 3.2047 no . 1_344
H34 H48 2.5591 no . 1_344
H34 H50 3.1612 no . 1_344
H34 H99 3.1449 no . .
H34 H106 2.7091 no . .
H35 F2 3.3210 no . 1_354
H35 C37 3.4152 no . 1_344
H35 C38 3.4921 no . 1_344
H35 C39 3.5222 no . 1_344
H35 C48 3.4392 no . 1_354
H35 C49 3.1453 no . 1_354
H35 H46 2.6326 no . 1_344
H35 H48 3.1376 no . 1_344
H35 H50 2.7625 no . 1_344
H35 H64 2.8787 no . 1_354
H35 H76 3.2797 no . 1_354
H36 F2 3.4578 no . 1_354
H36 C36 3.4312 no . 1_344
H36 C37 3.5669 no . 1_344
H36 C45 3.3884 no . 1_354
H36 C80 3.5994 no . .
H36 H41 3.2545 no . 1_344
H36 H44 2.8031 no . 1_344
H36 H46 2.9746 no . 1_344
H36 H48 3.5981 no . 1_344
H36 H51 2.6844 no . 1_244
H36 H58 2.6203 no . 1_354
H36 H59 3.3219 no . 1_354
H36 H104 3.3351 no . .
H36 H106 3.0346 no . .
H37 C28 3.3774 no . 1_455
H37 C80 3.5917 no . .
H37 H23 2.9466 no . 1_455
H37 H26 3.2170 no . 1_455
H37 H27 2.7080 no . 1_455
H37 H51 2.8913 no . 1_244
H37 H72 3.2341 no . 1_455
H37 H105 3.5960 no . .
H37 H106 3.0286 no . .
H38 F2 3.5754 no . 1_354
H38 C45 3.4050 no . 1_354
H38 C47 3.4993 no . 1_354
H38 C48 3.2484 no . 1_354
H38 C49 3.4955 no . 1_354
H38 H23 3.5238 no . 1_455
H38 H27 3.2910 no . 1_455
H38 H51 3.4789 no . 1_244
H38 H58 2.9536 no . 1_354
H38 H59 3.0349 no . 1_354
H39 O3 3.4576 no . 1_655
H39 C15 3.1572 no . 1_655
H39 H15 2.3765 no . 1_655
H39 H78 2.7376 no . .
H40 C39 3.3278 no . 1_455
H40 C40 3.1228 no . 1_455
H40 H49 2.6795 no . 1_455
H40 H51 3.0021 no . 1_455
H40 H53 2.6861 no . 1_455
H40 H58 3.1708 no . 1_565
H40 H60 3.4784 no . 1_565
H40 H104 3.3598 no . 1_766
H41 F2 2.6091 no . 1_565
H41 C42 3.4544 no . 1_565
H41 C45 3.1110 no . 1_565
H41 H36 3.2545 no . 1_766
H41 H54 3.0579 no . 1_565
H41 H55 3.2816 no . 1_565
H41 H58 2.3117 no . 1_565
H41 H60 3.2571 no . 1_565
H42 O2 2.9985 no . 1_655
H42 O3 3.5077 no . 1_655
H42 O8 2.9164 no . 1_665
H42 C19 2.9487 no . 1_655
H42 C20 3.1575 no . 1_655
H42 C25 3.4126 no . 1_655
H42 H15 3.3722 no . 1_655
H42 H21 3.3136 no . 1_655
H43 O3 3.2933 no . 1_655
H43 C19 3.3189 no . 1_655
H43 C20 3.2786 no . 1_655
H43 C21 3.2429 no . 1_655
H43 H18 3.1025 no . 1_655
H43 H81 2.6929 no . .
H43 H85 3.4494 no . .
H43 H102 3.5306 no . 1_766
H44 C80 3.1663 no . 1_766
H44 H36 2.8031 no . 1_766
H44 H102 3.1814 no . 1_766
H44 H104 2.6589 no . 1_766
H44 H106 2.9276 no . 1_766
H45 F2 3.5254 no . 1_565
H45 C20 2.9725 no . 1_655
H45 C21 3.0651 no . 1_655
H45 C22 3.2328 no . 1_655
H45 C23 3.2807 no . 1_655
H45 C24 3.1247 no . 1_655
H45 C25 2.9799 no . 1_655
H45 H18 3.5430 no . 1_655
H45 H21 3.4308 no . 1_655
H46 F2 2.5902 no . 1_565
H46 C32 3.2416 no . 1_766
H46 C33 3.5427 no . 1_766
H46 H34 3.2047 no . 1_766
H46 H35 2.6326 no . 1_766
H46 H36 2.9746 no . 1_766
H47 C21 3.2062 no . 1_655
H47 C22 3.1123 no . 1_655
H47 C71 3.5745 no . .
H47 H18 3.2115 no . 1_655
H47 H19 3.0669 no . 1_655
H47 H85 2.6311 no . .
H47 H90 3.2756 no . .
H47 H98 3.3734 no . 1_766
H48 C32 3.2623 no . 1_766
H48 C77 3.4640 no . 1_766
H48 H28 3.3465 no . 1_766
H48 H34 2.5591 no . 1_766
H48 H35 3.1376 no . 1_766
H48 H36 3.5981 no . 1_766
H48 H98 2.8493 no . 1_766
H48 H99 3.1791 no . 1_766
H48 H102 3.2994 no . 1_766
H48 H106 2.9612 no . 1_766
H49 O5 3.1257 no . 1_655
H49 C22 3.2039 no . 1_655
H49 C23 3.0222 no . 1_655
H49 C34 3.3348 no . 1_655
H49 C45 3.0532 no . 1_665
H49 H19 3.2760 no . 1_655
H49 H40 2.6795 no . 1_655
H49 H58 3.1156 no . 1_665
H49 H59 3.1257 no . 1_665
H49 H60 2.4528 no . 1_665
H50 C32 3.4065 no . 1_766
H50 C45 3.3497 no . 1_665
H50 H28 3.0924 no . 1_766
H50 H30 3.3102 no . 1_766
H50 H34 3.1612 no . 1_766
H50 H35 2.7625 no . 1_766
H50 H59 2.9565 no . 1_665
H50 H60 2.9816 no . 1_665
H51 C33 3.1684 no . 1_866
H51 C45 3.5053 no . 1_665
H51 C80 3.4950 no . 1_866
H51 H26 3.5509 no . 1_766
H51 H27 3.0870 no . 1_766
H51 H28 3.4621 no . 1_766
H51 H36 2.6844 no . 1_866
H51 H37 2.8913 no . 1_866
H51 H38 3.4789 no . 1_866
H51 H40 3.0021 no . 1_655
H51 H58 3.1509 no . 1_665
H51 H59 3.2584 no . 1_665
H51 H60 3.5447 no . 1_665
H51 H104 2.8386 no . 1_866
H51 H105 3.5107 no . 1_866
H52 C28 3.3651 no . 1_766
H52 C29 3.2601 no . 1_766
H52 C75 3.2301 no . 1_766
H52 H26 3.1227 no . 1_766
H52 H27 3.1497 no . 1_766
H52 H28 2.4545 no . 1_766
H52 H94 2.5159 no . 1_766
H52 H95 3.0811 no . 1_766
H52 H98 3.1720 no . 1_766
H52 H99 3.5399 no . 1_766
H52 H104 3.3608 no . 1_866
H52 H105 3.5979 no . 1_866
H53 C73 3.4186 no . .
H53 C80 3.3852 no . 1_866
H53 H19 3.4258 no . 1_655
H53 H40 2.6861 no . 1_655
H53 H90 2.5487 no . .
H53 H91 3.5463 no . .
H53 H94 3.2273 no . 1_766
H53 H104 2.5561 no . 1_866
H53 H105 3.4223 no . 1_866
H54 O7 3.5744 no . 1_655
H54 O8 3.0665 no . 1_655
H54 C55 3.1831 no . 1_655
H54 C59 3.1684 no . 1_655
H54 H41 3.0579 no . 1_545
H54 H68 2.4833 no . 1_655
H55 O5 3.1932 no . 1_545
H55 O8 3.5378 no . 1_655
H55 C59 3.5695 no . 1_655
H55 C60 3.5579 no . 1_655
H55 C65 3.4022 no . 1_655
H55 H20 3.0546 no . 1_545
H55 H41 3.2816 no . 1_545
H55 H74 3.2509 no . 1_655
H56 C8 3.5266 no . 1_655
H56 C9 3.4451 no . 1_655
H56 C59 3.5434 no . 1_655
H56 C60 3.2403 no . 1_655
H56 C61 3.3401 no . 1_655
H56 H11 3.4864 no . 1_655
H56 H71 3.5182 no . 1_655
H57 C2 3.4389 no . 1_655
H57 C3 3.1369 no . 1_655
H57 C8 3.5085 no . 1_655
H57 H1 2.8983 no . 1_655
H57 H3 3.4649 no . 1_655
H57 H4 2.3438 no . 1_655
H58 O5 3.3710 no . 1_545
H58 C33 3.2206 no . 1_756
H58 C34 3.4047 no . 1_545
H58 C35 3.1485 no . 1_545
H58 H36 2.6203 no . 1_756
H58 H38 2.9536 no . 1_756
H58 H40 3.1708 no . 1_545
H58 H41 2.3117 no . 1_545
H58 H49 3.1156 no . 1_445
H58 H51 3.1509 no . 1_445
H59 C33 3.5868 no . 1_756
H59 C39 3.4250 no . 1_445
H59 H36 3.3219 no . 1_756
H59 H38 3.0349 no . 1_756
H59 H49 3.1257 no . 1_445
H59 H50 2.9565 no . 1_445
H59 H51 3.2584 no . 1_445
H60 O5 3.0804 no . 1_545
H60 C39 3.1393 no . 1_445
H60 H20 3.4973 no . 1_545
H60 H40 3.4784 no . 1_545
H60 H41 3.2571 no . 1_545
H60 H49 2.4528 no . 1_445
H60 H50 2.9816 no . 1_445
H60 H51 3.5447 no . 1_445
H61 O4 3.5859 no . 1_655
H61 C10 3.1159 no . 1_655
H61 C11 2.8831 no . 1_655
H61 C12 3.2653 no . 1_655
H61 H2 2.7799 no . .
H61 H7 3.4306 no . .
H61 H12 3.0418 no . 1_655
H62 C2 3.3488 no . .
H62 C13 3.3967 no . .
H62 C17 3.4382 no . .
H62 C18 3.2559 no . .
H62 H2 2.4744 no . .
H62 H3 3.2308 no . .
H62 H17 3.5522 no . .
H63 H4 2.7335 no . 1_655
H63 H10 2.8124 no . 1_655
H64 O6 2.9216 no . 1_655
H64 H3 3.5615 no . 1_655
H64 H30 3.5778 no . 1_756
H64 H35 2.8787 no . 1_756
H64 H67 2.9309 no . 1_655
H65 O3 2.7427 no . .
H65 C19 3.1520 no . .
H65 C20 3.2508 no . .
H65 C21 2.7951 no . .
H65 H8 2.9217 no . 1_655
H65 H14 2.9790 no . 1_655
H65 H18 2.3551 no . .
H65 H79 3.0892 no . 1_455
H65 H83 2.7257 no . 1_455
H66 O3 3.0450 no . .
H66 H4 3.4903 no . 1_655
H66 H75 3.3111 no . 1_455
H66 H79 2.7592 no . 1_455
H67 F2 3.1870 no . 1_455
H67 C49 3.4721 no . 1_455
H67 H64 2.9309 no . 1_455
H68 F2 2.5647 no . 1_455
H68 C42 3.4445 no . 1_455
H68 C48 3.4837 no . 1_455
H68 H21 3.4221 no . 1_545
H68 H54 2.4833 no . 1_455
H69 F1 3.2206 no . .
H69 O10 3.0033 no . 1_655
H69 C26 3.2387 no . 1_655
H69 C27 3.1232 no . 1_655
H69 C28 3.3965 no . 1_655
H69 C63 3.3962 no . 1_655
H69 C74 3.4431 no . 1_655
H69 H22 2.6246 no . 1_655
H69 H25 2.5717 no . 1_655
H69 H26 2.9261 no . 1_655
H69 H29 3.3527 no . 1_655
H69 H92 3.0556 no . 1_655
H69 H95 3.3207 no . 1_655
H70 O4 3.0429 no . 1_655
H70 C9 3.1904 no . 1_655
H70 C10 3.0942 no . 1_655
H70 C26 3.1433 no . 1_655
H70 H2 3.5276 no . .
H70 H11 3.1391 no . 1_655
H70 H22 2.4824 no . 1_655
H70 H25 3.5498 no . 1_655
H71 F1 2.8975 no . .
H71 C9 3.4003 no . .
H71 H11 2.7200 no . .
H71 H29 2.7003 no . 1_655
H71 H32 3.5089 no . 1_655
H71 H56 3.5182 no . 1_455
H71 H95 3.2499 no . 1_655
H71 H97 3.3805 no . 1_655
H71 H99 3.3676 no . 1_655
H72 C26 3.3230 no . .
H72 H11 2.7867 no . .
H72 H22 2.5765 no . .
H72 H23 3.2132 no . .
H72 H26 3.2771 no . .
H72 H32 3.0255 no . 1_655
H72 H37 3.2341 no . 1_655
H72 H99 3.3672 no . 1_655
H72 H105 3.0871 no . 1_655
H72 H106 3.2840 no . 1_655
H73 O1 3.4958 no . 1_545
H73 C24 3.1730 no . 1_445
H73 C25 3.4823 no . 1_445
H73 H9 2.7698 no . 1_545
H73 H20 2.7134 no . 1_445
H73 H21 3.2731 no . 1_445
H74 O2 3.5872 no . 1_545
H74 O5 3.1840 no . 1_445
H74 C15 3.4990 no . 1_545
H74 C16 3.1855 no . 1_545
H74 C17 3.2284 no . 1_545
H74 C18 3.5850 no . 1_545
H74 C24 3.3608 no . 1_445
H74 H16 3.5230 no . 1_545
H74 H20 2.8655 no . 1_445
H74 H55 3.2509 no . 1_455
H75 O3 3.5271 no . 1_655
H75 O6 2.4590 no . 1_655
H75 C14 3.5506 no . 1_655
H75 C15 3.4025 no . 1_655
H75 H14 3.3623 no . 1_655
H75 H15 3.1122 no . 1_655
H75 H66 3.3111 no . 1_655
H76 O6 3.2970 no . 1_655
H76 C30 3.0872 no . 1_756
H76 C31 3.4715 no . 1_756
H76 H30 2.3330 no . 1_756
H76 H31 3.2150 no . 1_756
H76 H33 3.1022 no . 1_756
H76 H35 3.2797 no . 1_756
H77 C72 3.0963 no . 1_455
H77 C73 3.3317 no . 1_455
H77 H30 3.3607 no . 1_756
H77 H31 3.1164 no . 1_756
H77 H87 3.3417 no . 1_455
H77 H88 2.3309 no . 1_455
H77 H89 2.8861 no . 1_455
H77 H90 3.4932 no . 1_455
H78 O3 2.8319 no . 1_655
H78 C15 3.2788 no . 1_655
H78 H15 2.4482 no . 1_655
H78 H19 3.2741 no . .
H78 H39 2.7376 no . .
H78 H88 3.4188 no . 1_455
H79 O3 2.6721 no . 1_655
H79 C51 3.3120 no . 1_655
H79 C52 3.1270 no . 1_655
H79 H65 3.0892 no . 1_655
H79 H66 2.7592 no . 1_655
H80 C27 3.4170 no . 1_756
H80 C30 3.3162 no . 1_756
H80 H24 2.5873 no . 1_756
H80 H27 3.1481 no . 1_756
H80 H30 2.7076 no . 1_756
H80 H31 3.0477 no . 1_756
H81 O3 2.9288 no . 1_655
H81 H18 2.9031 no . 1_655
H81 H43 2.6929 no . .
H81 H102 3.3832 no . 1_766
H82 H24 2.9106 no . 1_756
H82 H89 3.2691 no . 1_455
H82 H102 3.1545 no . 1_766
H82 H103 3.5141 no . 1_766
H83 O9 3.4895 no . 1_655
H83 C50 3.4979 no . 1_655
H83 C51 3.0572 no . 1_655
H83 H18 2.7008 no . 1_655
H83 H33 3.4649 no . 1_856
H83 H65 2.7257 no . 1_655
H84 O4 3.0093 no . 1_756
H84 C10 3.5621 no . 1_756
H84 C26 3.0593 no . 1_756
H84 C27 3.3977 no . 1_756
H84 H23 2.5483 no . 1_756
H84 H24 2.8302 no . 1_756
H84 H33 3.2500 no . 1_856
H85 C21 3.3835 no . 1_655
H85 C38 3.5532 no . .
H85 H18 2.7096 no . 1_655
H85 H19 3.3113 no . 1_655
H85 H43 3.4494 no . .
H85 H47 2.6311 no . .
H85 H98 3.5806 no . 1_766
H85 H102 3.3252 no . 1_766
H86 O4 3.3474 no . 1_756
H86 C10 3.3886 no . 1_756
H86 C11 3.1204 no . 1_756
H86 H12 2.8597 no . 1_756
H86 H98 3.3184 no . 1_766
H86 H101 3.4590 no . 1_766
H86 H102 3.0059 no . 1_766
H87 O4 3.5747 no . 1_756
H87 C8 3.5271 no . 1_756
H87 C9 3.2267 no . 1_756
H87 C10 3.0462 no . 1_756
H87 C11 3.2155 no . 1_756
H87 C12 3.5409 no . 1_756
H87 H31 3.2693 no . 1_856
H87 H33 3.1483 no . 1_856
H87 H77 3.3417 no . 1_655
H88 O9 3.1336 no . 1_655
H88 C66 3.5875 no . 1_655
H88 C67 3.1688 no . 1_655
H88 H18 3.4693 no . 1_655
H88 H19 3.3017 no . 1_655
H88 H33 3.2934 no . 1_856
H88 H77 2.3309 no . 1_655
H88 H78 3.4188 no . 1_655
H89 C5 3.5968 no . 1_756
H89 C79 3.5284 no . 1_866
H89 H6 2.7291 no . 1_756
H89 H77 2.8861 no . 1_655
H89 H82 3.2691 no . 1_655
H89 H103 2.7185 no . 1_866
H89 H104 3.5106 no . 1_866
H90 C40 3.4723 no . .
H90 H19 3.0447 no . 1_655
H90 H47 3.2756 no . .
H90 H53 2.5487 no . .
H90 H77 3.4932 no . 1_655
H90 H103 3.4600 no . 1_866
H90 H104 3.2158 no . 1_866
H91 C11 3.3457 no . 1_756
H91 C12 3.1138 no . 1_756
H91 H6 3.2636 no . 1_756
H91 H12 3.4672 no . 1_756
H91 H13 3.0865 no . 1_756
H91 H53 3.5463 no . .
H91 H94 3.4815 no . 1_766
H91 H96 3.4745 no . 1_766
H91 H98 3.3472 no . 1_766
H91 H103 3.3217 no . 1_866
H92 O7 3.0285 no . 1_455
H92 C56 3.2621 no . 1_455
H92 C57 3.3003 no . 1_455
H92 C59 3.3417 no . 1_455
H92 H9 3.2939 no . 1_545
H92 H21 3.2774 no . 1_445
H92 H69 3.0556 no . 1_455
H93 O1 2.4335 no . 1_545
H93 N1 3.5114 no . 1_545
H93 C6 3.5506 no . 1_545
H93 H9 2.7158 no . 1_545
H93 H13 3.5282 no . 1_545
H93 H105 3.3596 no . 1_655
H94 C40 3.2666 no . 1_344
H94 H26 3.2904 no . .
H94 H28 3.4268 no . .
H94 H52 2.5159 no . 1_344
H94 H53 3.2273 no . 1_344
H94 H91 3.4815 no . 1_344
H94 H105 2.9478 no . 1_655
H95 O7 3.5490 no . 1_455
H95 C28 3.2866 no . .
H95 C29 3.0371 no . .
H95 H26 2.6469 no . .
H95 H28 2.6894 no . .
H95 H29 2.7682 no . .
H95 H52 3.0811 no . 1_344
H95 H69 3.3207 no . 1_455
H95 H71 3.2499 no . 1_455
H96 O1 3.5644 no . 1_545
H96 C12 3.3899 no . 1_545
H96 H12 3.1902 no . 1_545
H96 H13 2.6395 no . 1_545
H96 H16 2.8488 no . 1_445
H96 H91 3.4745 no . 1_344
H97 C17 3.4022 no . 1_445
H97 C59 3.2908 no . 1_455
H97 C60 3.0623 no . 1_455
H97 C61 3.2287 no . 1_455
H97 C65 3.5997 no . 1_455
H97 H16 2.6669 no . 1_445
H97 H71 3.3805 no . 1_455
H98 C38 3.5373 no . 1_344
H98 H47 3.3734 no . 1_344
H98 H48 2.8493 no . 1_344
H98 H52 3.1720 no . 1_344
H98 H85 3.5806 no . 1_344
H98 H86 3.3184 no . 1_344
H98 H91 3.3472 no . 1_344
H99 C61 3.3873 no . 1_455
H99 C62 3.3911 no . 1_455
H99 H28 3.1531 no . .
H99 H34 3.1449 no . .
H99 H48 3.1791 no . 1_344
H99 H52 3.5399 no . 1_344
H99 H71 3.3676 no . 1_455
H99 H72 3.3672 no . 1_455
H100 O1 3.1974 no . 1_445
H100 C18 3.3573 no . 1_445
H100 C62 3.3226 no . 1_455
H100 C63 3.1715 no . 1_455
H100 C64 3.3624 no . 1_455
H100 H16 3.5061 no . 1_445
H100 H17 2.7110 no . 1_445
H101 C5 3.4825 no . 1_445
H101 C11 3.4634 no . 1_545
H101 C18 3.3716 no . 1_445
H101 H6 3.2254 no . 1_445
H101 H7 2.8574 no . 1_445
H101 H12 2.5633 no . 1_545
H101 H16 3.3609 no . 1_445
H101 H17 2.5593 no . 1_445
H101 H86 3.4590 no . 1_344
H102 C71 3.5916 no . 1_344
H102 H43 3.5306 no . 1_344
H102 H44 3.1814 no . 1_344
H102 H48 3.2994 no . 1_344
H102 H81 3.3832 no . 1_344
H102 H82 3.1545 no . 1_344
H102 H85 3.3252 no . 1_344
H102 H86 3.0059 no . 1_344
H103 O1 3.1472 no . 1_445
H103 C5 3.2457 no . 1_445
H103 C73 3.3317 no . 1_244
H103 H6 2.4193 no . 1_445
H103 H7 3.2799 no . 1_445
H103 H82 3.5141 no . 1_344
H103 H89 2.7185 no . 1_244
H103 H90 3.4600 no . 1_244
H103 H91 3.3217 no . 1_244
H104 C36 3.5918 no . 1_344
H104 C40 3.0659 no . 1_244
H104 H36 3.3351 no . .
H104 H40 3.3598 no . 1_344
H104 H44 2.6589 no . 1_344
H104 H51 2.8386 no . 1_244
H104 H52 3.3608 no . 1_244
H104 H53 2.5561 no . 1_244
H104 H89 3.5106 no . 1_244
H104 H90 3.2158 no . 1_244
H105 O10 2.7561 no . 1_455
H105 C62 3.3083 no . 1_455
H105 C63 3.1731 no . 1_455
H105 C74 3.4462 no . 1_455
H105 H37 3.5960 no . .
H105 H51 3.5107 no . 1_244
H105 H52 3.5979 no . 1_244
H105 H53 3.4223 no . 1_244
H105 H72 3.0871 no . 1_455
H105 H93 3.3596 no . 1_455
H105 H94 2.9478 no . 1_455
H106 C32 3.4249 no . .
H106 C33 3.3030 no . .
H106 H34 2.7091 no . .
H106 H36 3.0346 no . .
H106 H37 3.0286 no . .
H106 H44 2.9276 no . 1_344
H106 H48 2.9612 no . 1_344
H106 H72 3.2840 no . 1_455

#==============================================================================

#==============================================================================
# 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
#==============================================================================
