# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_GIFU_Univ.

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

_chemical_formula_sum            'C14 H6 F7 N3'
_chemical_formula_moiety         'C14 H6 F7 N3'
_chemical_formula_weight         349.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   21.7935(6)
_cell_length_b                   4.37356(11)
_cell_length_c                   26.8772(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.408(7)
_cell_angle_gamma                90.0000
_cell_volume                     2554.23(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26384
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      68.24
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.00
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      93
_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            26719
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_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             4664
_reflns_number_gt                3921
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1728
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4664
_refine_ls_number_parameters     437
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0580P)²+8.6095P] 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         0.37
_refine_diff_density_min         -0.36
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.56043(10) 1.2755(6) 0.00075(8) 0.0378(6) Uani 1 4 d . . .
F2 F 0.71329(10) 0.5318(6) 0.04539(8) 0.0370(5) Uani 1 4 d . . .
F3 F 0.74218(10) 0.4933(5) -0.04863(8) 0.0372(6) Uani 1 4 d . . .
F4 F 0.69806(10) 0.7631(5) -0.22159(8) 0.0345(5) Uani 1 4 d . . .
F5 F 0.63156(11) 1.1005(6) -0.29154(8) 0.0404(6) Uani 1 4 d . . .
F6 F 0.54715(10) 1.5012(6) -0.26524(8) 0.0371(5) Uani 1 4 d . . .
F7 F 0.52118(10) 1.5604(5) -0.16865(8) 0.0358(5) Uani 1 4 d . . .
F8 F 0.94549(9) 0.9528(5) 0.23970(8) 0.0313(5) Uani 1 4 d . . .
F9 F 0.79419(10) 0.3098(5) 0.30389(7) 0.0316(5) Uani 1 4 d . . .
F10 F 0.76171(9) 0.1026(5) 0.21369(8) 0.0317(5) Uani 1 4 d . . .
F11 F 0.79954(9) 0.0290(5) 0.04032(8) 0.0309(5) Uani 1 4 d . . .
F12 F 0.86230(10) 0.2211(5) -0.03712(7) 0.0328(5) Uani 1 4 d . . .
F13 F 0.94842(10) 0.6587(5) -0.02425(7) 0.0323(5) Uani 1 4 d . . .
F14 F 0.97968(9) 0.8967(5) 0.06720(8) 0.0309(5) Uani 1 4 d . . .
N1 N 0.58383(13) 1.2235(8) -0.09525(11) 0.0285(7) Uani 1 4 d . . .
N2 N 0.67880(13) 0.8236(8) -0.12245(11) 0.0280(7) Uani 1 4 d . . .
N3 N 0.62425(15) 0.9111(9) 0.07670(12) 0.0379(8) Uani 1 4 d . . .
N4 N 0.91945(13) 0.7174(7) 0.14816(11) 0.0238(6) Uani 1 4 d . . .
N5 N 0.82281(13) 0.2765(7) 0.13332(11) 0.0238(6) Uani 1 4 d . . .
N6 N 0.88730(14) 0.7363(8) 0.32360(11) 0.0330(8) Uani 1 4 d . . .
C1 C 0.60424(16) 1.0726(10) -0.01037(14) 0.0299(8) Uani 1 4 d . . .
C2 C 0.63595(16) 0.9123(10) 0.02714(14) 0.0308(9) Uani 1 4 d . . .
C3 C 0.68368(17) 0.7132(9) 0.01106(14) 0.0305(8) Uani 1 4 d . . .
C4 C 0.69771(16) 0.6891(9) -0.03684(14) 0.0284(8) Uani 1 4 d . . .
C5 C 0.66488(16) 0.8545(9) -0.07560(14) 0.0273(8) Uani 1 4 d . . .
C6 C 0.61611(16) 1.0515(9) -0.06145(14) 0.0274(8) Uani 1 4 d . . .
C7 C 0.65578(16) 0.9610(9) -0.20828(14) 0.0291(8) Uani 1 4 d . . .
C8 C 0.62290(17) 1.1263(10) -0.24297(13) 0.0308(9) Uani 1 4 d . . .
C9 C 0.57723(17) 1.3330(10) -0.22913(14) 0.0308(8) Uani 1 4 d . . .
C10 C 0.56503(16) 1.3642(9) -0.18088(14) 0.0293(8) Uani 1 4 d . . .
C11 C 0.59805(16) 1.1934(9) -0.14292(13) 0.0267(8) Uani 1 4 d . . .
C12 C 0.64527(16) 0.9913(9) -0.15660(13) 0.0275(8) Uani 1 4 d . . .
C13 C 0.67439(18) 0.9577(11) 0.11555(14) 0.0374(10) Uani 1 4 d . . .
C14 C 0.56428(19) 0.9978(14) 0.09191(16) 0.0511(13) Uani 1 4 d . . .
C15 C 0.90170(16) 0.7319(9) 0.23457(13) 0.0261(8) Uani 1 4 d . . .
C16 C 0.87193(16) 0.6412(9) 0.27623(13) 0.0254(8) Uani 1 4 d . . .
C17 C 0.82315(16) 0.4221(9) 0.26550(13) 0.0255(8) Uani 1 4 d . . .
C18 C 0.80674(15) 0.3108(9) 0.21974(13) 0.0252(8) Uani 1 4 d . . .
C19 C 0.83853(15) 0.3991(8) 0.17745(13) 0.0236(7) Uani 1 4 d . . .
C20 C 0.88803(15) 0.6184(8) 0.18618(13) 0.0238(7) Uani 1 4 d . . .
C21 C 0.84238(16) 0.2483(9) 0.04706(14) 0.0258(8) Uani 1 4 d . . .
C22 C 0.87308(16) 0.3428(9) 0.00850(13) 0.0255(8) Uani 1 4 d . . .
C23 C 0.91992(16) 0.5683(9) 0.01578(13) 0.0265(8) Uani 1 4 d . . .
C24 C 0.93475(16) 0.6879(9) 0.06125(13) 0.0261(8) Uani 1 4 d . . .
C25 C 0.90334(15) 0.5939(8) 0.10336(13) 0.0235(7) Uani 1 4 d . . .
C26 C 0.85539(15) 0.3718(9) 0.09560(13) 0.0235(7) Uani 1 4 d . . .
C27 C 0.84285(18) 0.7706(10) 0.36163(14) 0.0341(9) Uani 1 4 d . . .
C28 C 0.94975(17) 0.8448(11) 0.33908(14) 0.0350(9) Uani 1 4 d . . .
H13A H 0.67392 1.17006 0.12717 0.0448 Uiso 1 4 calc R . .
H13B H 0.71388 0.91464 0.10184 0.0448 Uiso 1 4 calc R . .
H13C H 0.6689 0.81976 0.14359 0.0448 Uiso 1 4 calc R . .
H14A H 0.53221 0.91814 0.06779 0.0613 Uiso 1 4 calc R . .
H14B H 0.56137 1.22117 0.09323 0.0613 Uiso 1 4 calc R . .
H14C H 0.55873 0.91256 0.12499 0.0613 Uiso 1 4 calc R . .
H27A H 0.84692 0.59808 0.38491 0.0409 Uiso 1 4 calc R . .
H27B H 0.80101 0.77467 0.34542 0.0409 Uiso 1 4 calc R . .
H27C H 0.85095 0.96202 0.37993 0.0409 Uiso 1 4 calc R . .
H28A H 0.95237 1.06498 0.33285 0.0420 Uiso 1 4 calc R . .
H28B H 0.97958 0.73698 0.31997 0.0420 Uiso 1 4 calc R . .
H28C H 0.9589 0.80461 0.37475 0.0420 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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 C1 1.354(5) yes . .
F2 C3 1.344(4) yes . .
F3 C4 1.349(4) yes . .
F4 C7 1.333(4) yes . .
F5 C8 1.338(4) yes . .
F6 C9 1.347(4) yes . .
F7 C10 1.344(4) yes . .
F8 C15 1.358(4) yes . .
F9 C17 1.343(4) yes . .
F10 C18 1.340(4) yes . .
F11 C21 1.341(4) yes . .
F12 C22 1.341(4) yes . .
F13 C23 1.343(4) yes . .
F14 C24 1.339(4) yes . .
N1 C6 1.337(5) yes . .
N1 C11 1.348(5) yes . .
N2 C5 1.325(5) yes . .
N2 C12 1.346(5) yes . .
N3 C2 1.375(5) yes . .
N3 C13 1.467(5) yes . .
N3 C14 1.450(6) yes . .
N4 C20 1.345(5) yes . .
N4 C25 1.342(5) yes . .
N5 C19 1.323(5) yes . .
N5 C26 1.348(5) yes . .
N6 C16 1.357(5) yes . .
N6 C27 1.469(5) yes . .
N6 C28 1.471(5) yes . .
C1 C2 1.371(5) yes . .
C1 C6 1.419(5) yes . .
C2 C3 1.448(6) yes . .
C3 C4 1.350(5) yes . .
C4 C5 1.416(5) yes . .
C5 C6 1.442(5) yes . .
C7 C8 1.343(5) yes . .
C7 C12 1.431(5) yes . .
C8 C9 1.415(6) yes . .
C9 C10 1.351(5) yes . .
C10 C11 1.416(5) yes . .
C11 C12 1.426(5) yes . .
C15 C16 1.394(5) yes . .
C15 C20 1.403(5) yes . .
C16 C17 1.443(5) yes . .
C17 C18 1.345(5) yes . .
C18 C19 1.429(5) yes . .
C19 C20 1.449(5) yes . .
C21 C22 1.341(5) yes . .
C21 C26 1.420(5) yes . .
C22 C23 1.422(5) yes . .
C23 C24 1.346(5) yes . .
C24 C25 1.427(5) yes . .
C25 C26 1.430(5) yes . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 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 N1 C11 116.3(3) yes . . .
C5 N2 C12 116.1(3) yes . . .
C2 N3 C13 120.4(3) yes . . .
C2 N3 C14 120.7(3) yes . . .
C13 N3 C14 113.7(3) yes . . .
C20 N4 C25 116.0(3) yes . . .
C19 N5 C26 115.7(3) yes . . .
C16 N6 C27 123.8(3) yes . . .
C16 N6 C28 121.4(3) yes . . .
C27 N6 C28 114.6(3) yes . . .
F1 C1 C2 119.8(3) yes . . .
F1 C1 C6 116.1(3) yes . . .
C2 C1 C6 124.0(4) yes . . .
N3 C2 C1 126.4(4) yes . . .
N3 C2 C3 118.5(3) yes . . .
C1 C2 C3 114.9(3) yes . . .
F2 C3 C2 117.9(3) yes . . .
F2 C3 C4 118.5(3) yes . . .
C2 C3 C4 123.5(3) yes . . .
F3 C4 C3 119.5(3) yes . . .
F3 C4 C5 118.9(3) yes . . .
C3 C4 C5 121.5(3) yes . . .
N2 C5 C4 120.5(3) yes . . .
N2 C5 C6 122.6(3) yes . . .
C4 C5 C6 116.9(3) yes . . .
N1 C6 C1 119.7(3) yes . . .
N1 C6 C5 121.1(3) yes . . .
C1 C6 C5 119.1(3) yes . . .
F4 C7 C8 120.4(3) yes . . .
F4 C7 C12 119.1(3) yes . . .
C8 C7 C12 120.5(4) yes . . .
F5 C8 C7 121.6(4) yes . . .
F5 C8 C9 117.7(3) yes . . .
C7 C8 C9 120.7(3) yes . . .
F6 C9 C8 118.2(3) yes . . .
F6 C9 C10 121.0(3) yes . . .
C8 C9 C10 120.8(3) yes . . .
F7 C10 C9 119.7(3) yes . . .
F7 C10 C11 119.5(3) yes . . .
C9 C10 C11 120.8(4) yes . . .
N1 C11 C10 119.5(3) yes . . .
N1 C11 C12 121.9(3) yes . . .
C10 C11 C12 118.6(3) yes . . .
N2 C12 C7 119.5(3) yes . . .
N2 C12 C11 121.8(3) yes . . .
C7 C12 C11 118.7(3) yes . . .
F8 C15 C16 119.2(3) yes . . .
F8 C15 C20 116.3(3) yes . . .
C16 C15 C20 124.4(3) yes . . .
N6 C16 C15 124.7(3) yes . . .
N6 C16 C17 121.1(3) yes . . .
C15 C16 C17 114.2(3) yes . . .
F9 C17 C16 118.1(3) yes . . .
F9 C17 C18 117.5(3) yes . . .
C16 C17 C18 124.2(3) yes . . .
F10 C18 C17 119.9(3) yes . . .
F10 C18 C19 118.9(3) yes . . .
C17 C18 C19 121.2(3) yes . . .
N5 C19 C18 119.7(3) yes . . .
N5 C19 C20 123.5(3) yes . . .
C18 C19 C20 116.8(3) yes . . .
N4 C20 C15 120.4(3) yes . . .
N4 C20 C19 120.4(3) yes . . .
C15 C20 C19 119.1(3) yes . . .
F11 C21 C22 120.0(3) yes . . .
F11 C21 C26 118.9(3) yes . . .
C22 C21 C26 121.1(3) yes . . .
F12 C22 C21 121.4(3) yes . . .
F12 C22 C23 118.3(3) yes . . .
C21 C22 C23 120.2(3) yes . . .
F13 C23 C22 117.7(3) yes . . .
F13 C23 C24 121.3(3) yes . . .
C22 C23 C24 121.0(3) yes . . .
F14 C24 C23 119.7(3) yes . . .
F14 C24 C25 119.5(3) yes . . .
C23 C24 C25 120.8(3) yes . . .
N4 C25 C24 119.2(3) yes . . .
N4 C25 C26 122.8(3) yes . . .
C24 C25 C26 118.0(3) yes . . .
N5 C26 C21 119.6(3) yes . . .
N5 C26 C25 121.4(3) yes . . .
C21 C26 C25 119.0(3) yes . . .
N3 C13 H13A 109.473 no . . .
N3 C13 H13B 109.467 no . . .
N3 C13 H13C 109.481 no . . .
H13A C13 H13B 109.455 no . . .
H13A C13 H13C 109.484 no . . .
H13B C13 H13C 109.467 no . . .
N3 C14 H14A 109.462 no . . .
N3 C14 H14B 109.465 no . . .
N3 C14 H14C 109.466 no . . .
H14A C14 H14B 109.473 no . . .
H14A C14 H14C 109.487 no . . .
H14B C14 H14C 109.474 no . . .
N6 C27 H27A 109.481 no . . .
N6 C27 H27B 109.469 no . . .
N6 C27 H27C 109.478 no . . .
H27A C27 H27B 109.462 no . . .
H27A C27 H27C 109.471 no . . .
H27B C27 H27C 109.467 no . . .
N6 C28 H28A 109.472 no . . .
N6 C28 H28B 109.475 no . . .
N6 C28 H28C 109.466 no . . .
H28A C28 H28B 109.486 no . . .
H28A C28 H28C 109.461 no . . .
H28B C28 H28C 109.468 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 N1 C11 C10 178.9(3) no . . . .
C6 N1 C11 C12 -0.5(5) no . . . .
C11 N1 C6 C1 179.4(3) no . . . .
C11 N1 C6 C5 2.3(5) no . . . .
C5 N2 C12 C7 -177.4(3) no . . . .
C5 N2 C12 C11 0.8(5) no . . . .
C12 N2 C5 C4 -179.7(3) no . . . .
C12 N2 C5 C6 1.0(5) no . . . .
C13 N3 C2 C1 -131.3(4) no . . . .
C13 N3 C2 C3 52.8(5) no . . . .
C14 N3 C2 C1 21.4(6) no . . . .
C14 N3 C2 C3 -154.5(4) no . . . .
C20 N4 C25 C24 -179.9(3) no . . . .
C20 N4 C25 C26 0.5(5) no . . . .
C25 N4 C20 C15 179.5(3) no . . . .
C25 N4 C20 C19 -2.1(5) no . . . .
C19 N5 C26 C21 178.9(3) no . . . .
C19 N5 C26 C25 -0.6(5) no . . . .
C26 N5 C19 C18 -179.7(3) no . . . .
C26 N5 C19 C20 -1.0(5) no . . . .
C27 N6 C16 C15 149.0(3) no . . . .
C27 N6 C16 C17 -33.3(5) no . . . .
C28 N6 C16 C15 -24.4(6) no . . . .
C28 N6 C16 C17 153.3(3) no . . . .
F1 C1 C2 N3 6.8(6) no . . . .
F1 C1 C2 C3 -177.1(3) no . . . .
F1 C1 C6 N1 -1.1(5) no . . . .
F1 C1 C6 C5 176.1(3) no . . . .
C2 C1 C6 N1 -178.2(3) no . . . .
C2 C1 C6 C5 -1.0(6) no . . . .
C6 C1 C2 N3 -176.2(3) no . . . .
C6 C1 C2 C3 -0.2(5) no . . . .
N3 C2 C3 F2 1.4(5) no . . . .
N3 C2 C3 C4 177.9(3) no . . . .
C1 C2 C3 F2 -174.9(3) no . . . .
C1 C2 C3 C4 1.5(5) no . . . .
F2 C3 C4 F3 -2.3(5) no . . . .
F2 C3 C4 C5 174.7(3) no . . . .
C2 C3 C4 F3 -178.8(3) no . . . .
C2 C3 C4 C5 -1.7(6) no . . . .
F3 C4 C5 N2 -1.8(5) no . . . .
F3 C4 C5 C6 177.5(3) no . . . .
C3 C4 C5 N2 -178.9(3) no . . . .
C3 C4 C5 C6 0.5(5) no . . . .
N2 C5 C6 N1 -2.7(6) no . . . .
N2 C5 C6 C1 -179.8(3) no . . . .
C4 C5 C6 N1 178.0(3) no . . . .
C4 C5 C6 C1 0.8(5) no . . . .
F4 C7 C8 F5 -0.5(6) no . . . .
F4 C7 C8 C9 178.9(3) no . . . .
F4 C7 C12 N2 1.0(5) no . . . .
F4 C7 C12 C11 -177.2(3) no . . . .
C8 C7 C12 N2 -179.9(3) no . . . .
C8 C7 C12 C11 1.8(5) no . . . .
C12 C7 C8 F5 -179.5(3) no . . . .
C12 C7 C8 C9 -0.1(6) no . . . .
F5 C8 C9 F6 -2.9(5) no . . . .
F5 C8 C9 C10 178.3(3) no . . . .
C7 C8 C9 F6 177.6(3) no . . . .
C7 C8 C9 C10 -1.2(6) no . . . .
F6 C9 C10 F7 1.7(6) no . . . .
F6 C9 C10 C11 -178.1(3) no . . . .
C8 C9 C10 F7 -179.6(3) no . . . .
C8 C9 C10 C11 0.6(6) no . . . .
F7 C10 C11 N1 1.9(5) no . . . .
F7 C10 C11 C12 -178.7(3) no . . . .
C9 C10 C11 N1 -178.3(3) no . . . .
C9 C10 C11 C12 1.1(5) no . . . .
N1 C11 C12 N2 -1.1(6) no . . . .
N1 C11 C12 C7 177.1(3) no . . . .
C10 C11 C12 N2 179.5(3) no . . . .
C10 C11 C12 C7 -2.3(5) no . . . .
F8 C15 C16 N6 -6.7(5) no . . . .
F8 C15 C16 C17 175.5(3) no . . . .
F8 C15 C20 N4 3.0(5) no . . . .
F8 C15 C20 C19 -175.4(3) no . . . .
C16 C15 C20 N4 -179.5(3) no . . . .
C16 C15 C20 C19 2.1(5) no . . . .
C20 C15 C16 N6 175.9(3) no . . . .
C20 C15 C16 C17 -1.9(5) no . . . .
N6 C16 C17 F9 -1.4(5) no . . . .
N6 C16 C17 C18 -177.9(3) no . . . .
C15 C16 C17 F9 176.5(3) no . . . .
C15 C16 C17 C18 0.0(5) no . . . .
F9 C17 C18 F10 2.0(5) no . . . .
F9 C17 C18 C19 -174.9(3) no . . . .
C16 C17 C18 F10 178.5(3) no . . . .
C16 C17 C18 C19 1.6(5) no . . . .
F10 C18 C19 N5 0.5(5) no . . . .
F10 C18 C19 C20 -178.3(3) no . . . .
C17 C18 C19 N5 177.4(3) no . . . .
C17 C18 C19 C20 -1.4(5) no . . . .
N5 C19 C20 N4 2.5(5) no . . . .
N5 C19 C20 C15 -179.1(3) no . . . .
C18 C19 C20 N4 -178.8(3) no . . . .
C18 C19 C20 C15 -0.4(5) no . . . .
F11 C21 C22 F12 -0.5(5) no . . . .
F11 C21 C22 C23 -178.0(3) no . . . .
F11 C21 C26 N5 -2.8(5) no . . . .
F11 C21 C26 C25 176.7(3) no . . . .
C22 C21 C26 N5 178.6(3) no . . . .
C22 C21 C26 C25 -1.9(5) no . . . .
C26 C21 C22 F12 178.1(3) no . . . .
C26 C21 C22 C23 0.6(5) no . . . .
F12 C22 C23 F13 3.6(5) no . . . .
F12 C22 C23 C24 -176.8(3) no . . . .
C21 C22 C23 F13 -178.8(3) no . . . .
C21 C22 C23 C24 0.7(5) no . . . .
F13 C23 C24 F14 -1.4(5) no . . . .
F13 C23 C24 C25 178.9(3) no . . . .
C22 C23 C24 F14 179.0(3) no . . . .
C22 C23 C24 C25 -0.7(5) no . . . .
F14 C24 C25 N4 0.1(5) no . . . .
F14 C24 C25 C26 179.7(3) no . . . .
C23 C24 C25 N4 179.8(3) no . . . .
C23 C24 C25 C26 -0.6(5) no . . . .
N4 C25 C26 N5 0.9(5) no . . . .
N4 C25 C26 C21 -178.6(3) no . . . .
C24 C25 C26 N5 -178.6(3) no . . . .
C24 C25 C26 C21 1.9(5) 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 N1 2.678(4) no . .
F1 N3 2.865(4) no . .
F1 C14 2.730(5) no . .
F2 F3 2.656(3) no . .
F2 N3 2.734(4) no . .
F2 C1 3.597(4) no . .
F2 C13 2.827(5) no . .
F3 N2 2.740(4) no . .
F4 F5 2.719(3) no . .
F4 N2 2.742(4) no . .
F5 F6 2.675(3) no . .
F5 C10 3.597(4) no . .
F6 F7 2.712(3) no . .
F7 N1 2.741(4) no . .
F8 N4 2.687(4) no . .
F8 N6 2.834(4) no . .
F8 C28 2.707(4) no . .
F9 F10 2.634(3) no . .
F9 N6 2.777(4) no . .
F9 C27 2.709(5) no . .
F10 N5 2.731(4) no . .
F11 F12 2.710(3) no . .
F11 N5 2.735(4) no . .
F12 F13 2.684(3) no . .
F13 F14 2.708(3) no . .
F13 C21 3.594(4) no . .
F14 N4 2.741(4) no . .
N1 N2 2.848(4) no . .
N4 N5 2.861(4) no . .
C1 C4 2.773(5) no . .
C1 C11 3.594(5) no . .
C1 C14 2.965(6) no . .
C2 C5 2.890(5) no . .
C3 C6 2.778(5) no . .
C3 C13 3.026(6) no . .
C4 C12 3.584(5) no . .
C5 C7 3.587(5) no . .
C5 C11 2.681(5) no . .
C6 C10 3.587(5) no . .
C6 C12 2.695(5) no . .
C7 C10 2.791(5) no . .
C8 C11 2.799(5) no . .
C9 C12 2.791(5) no . .
C15 C18 2.776(5) no . .
C15 C25 3.581(5) no . .
C15 C28 2.963(5) no . .
C16 C19 2.899(5) no . .
C17 C20 2.783(5) no . .
C17 C27 3.002(5) no . .
C18 C26 3.588(5) no . .
C19 C21 3.573(5) no . .
C19 C25 2.668(5) no . .
C20 C24 3.596(5) no . .
C20 C26 2.707(5) no . .
C21 C24 2.789(5) no . .
C22 C25 2.808(5) no . .
C23 C26 2.790(5) no . .
F1 F1 3.568(3) no . 3_675
F1 F1 3.283(3) no . 3_685
F1 C2 3.285(5) no . 1_565
F1 C3 3.293(4) no . 1_565
F2 F11 2.903(3) no . .
F2 F11 2.884(3) no . 1_565
F2 N3 3.478(5) no . 1_545
F2 N5 3.415(4) no . .
F2 C1 3.373(4) no . 1_545
F2 C2 3.209(5) no . 1_545
F2 C13 3.290(5) no . 1_545
F2 C21 3.072(4) no . .
F2 C26 3.355(4) no . .
F3 F11 3.308(3) no . .
F3 F11 3.508(3) no . 1_565
F3 F12 2.871(3) no . .
F3 C5 3.314(4) no . 1_545
F3 C6 3.355(4) no . 1_545
F3 C21 3.416(4) no . .
F3 C22 3.202(4) no . .
F3 C27 3.537(5) no . 4_564
F4 F6 3.593(3) no . 1_545
F4 F9 3.304(3) no . 4_554
F4 F9 2.851(3) no . 4_564
F4 F10 2.807(3) no . 4_554
F4 C8 3.260(5) no . 1_545
F4 C9 3.230(4) no . 1_545
F4 C17 3.097(4) no . 4_564
F4 C18 3.485(4) no . 4_564
F5 F6 3.309(3) no . 1_545
F5 F7 3.422(3) no . 2_644
F5 F10 3.113(3) no . 4_564
F5 C13 3.346(5) no . 4_574
F6 F4 3.593(3) no . 1_565
F6 F5 3.309(3) no . 1_565
F6 F6 3.152(3) no . 2_644
F6 F6 3.152(3) no . 2_654
F6 F7 2.947(3) no . 2_644
F6 F7 3.309(3) no . 2_654
F6 C7 3.381(4) no . 1_565
F6 C8 3.226(5) no . 1_565
F6 C9 3.068(4) no . 2_654
F6 C10 3.170(4) no . 2_654
F7 F5 3.422(3) no . 2_654
F7 F6 3.309(3) no . 2_644
F7 F6 2.947(3) no . 2_654
F7 C9 3.558(4) no . 2_654
F7 C11 3.282(4) no . 1_565
F7 C12 3.292(4) no . 1_565
F7 C14 3.471(6) no . 3_685
F8 F8 3.245(3) no . 2_745
F8 F8 3.245(3) no . 2_755
F8 C15 3.538(4) no . 1_565
F8 C15 3.564(4) no . 2_755
F8 C16 3.583(4) no . 1_565
F8 C17 3.477(4) no . 1_565
F8 C18 3.411(4) no . 1_565
F8 C19 3.383(4) no . 1_565
F8 C20 3.440(4) no . 1_565
F9 F4 3.304(3) no . 4_555
F9 F4 2.851(3) no . 4_565
F9 N6 3.244(4) no . 1_545
F9 C7 3.172(4) no . 4_565
F9 C12 3.598(4) no . 4_565
F9 C16 3.489(4) no . 1_545
F9 C27 2.973(5) no . 1_545
F10 F4 2.807(3) no . 4_555
F10 F5 3.113(3) no . 4_565
F10 C8 3.529(4) no . 4_565
F10 C13 3.195(4) no . 1_545
F10 C15 3.462(4) no . 1_545
F10 C16 3.471(4) no . 1_545
F10 C17 3.507(4) no . 1_545
F10 C18 3.599(4) no . 1_545
F10 C20 3.595(4) no . 1_545
F11 F2 2.884(3) no . 1_545
F11 F2 2.903(3) no . .
F11 F3 3.508(3) no . 1_545
F11 F3 3.308(3) no . .
F11 C2 3.592(4) no . 1_545
F11 C3 2.932(4) no . 1_545
F11 C4 3.275(4) no . 1_545
F11 C13 3.532(5) no . 1_545
F11 C21 3.541(4) no . 1_545
F11 C22 3.538(4) no . 1_545
F11 C23 3.412(4) no . 1_545
F11 C24 3.312(4) no . 1_545
F11 C25 3.320(4) no . 1_545
F11 C26 3.416(4) no . 1_545
F12 F3 2.871(3) no . .
F12 F13 3.097(3) no . 1_545
F12 C23 3.388(4) no . 1_545
F12 C27 3.469(4) no . 4_554
F12 C27 3.514(4) no . 4_564
F13 F12 3.097(3) no . 1_565
F13 F13 2.869(3) no . 3_765
F13 F14 3.157(3) no . 3_765
F13 F14 2.801(3) no . 3_775
F13 C22 3.556(4) no . 1_565
F13 C23 3.028(4) no . 3_765
F13 C24 3.187(4) no . 3_765
F14 F13 3.157(3) no . 3_765
F14 F13 2.801(3) no . 3_775
F14 C21 3.371(4) no . 1_565
F14 C22 3.336(4) no . 1_565
F14 C23 3.458(4) no . 1_565
F14 C24 3.597(4) no . 1_565
F14 C26 3.543(4) no . 1_565
F14 C28 3.458(5) no . 2_755
N1 N2 3.455(4) no . 1_565
N1 C4 3.489(5) no . 1_565
N1 C5 3.297(5) no . 1_565
N1 C14 3.378(5) no . 3_675
N2 N1 3.455(4) no . 1_545
N2 C10 3.472(5) no . 1_545
N2 C11 3.294(5) no . 1_545
N3 F2 3.478(5) no . 1_565
N4 N5 3.232(4) no . 1_565
N4 C19 3.582(5) no . 1_565
N4 C26 3.440(5) no . 1_565
N4 C28 3.279(5) no . 2_745
N5 F2 3.415(4) no . .
N5 N4 3.232(4) no . 1_545
N5 C13 3.521(5) no . 1_545
N5 C20 3.466(5) no . 1_545
N5 C25 3.586(5) no . 1_545
N6 F9 3.244(4) no . 1_565
C1 F2 3.373(4) no . 1_565
C1 C3 3.320(6) no . 1_565
C1 C4 3.485(5) no . 1_565
C2 F1 3.285(5) no . 1_545
C2 F2 3.209(5) no . 1_565
C2 F11 3.592(4) no . 1_565
C3 F1 3.293(4) no . 1_545
C3 F11 2.932(4) no . 1_565
C3 C1 3.320(6) no . 1_545
C4 F11 3.275(4) no . 1_565
C4 N1 3.489(5) no . 1_545
C4 C1 3.485(5) no . 1_545
C4 C6 3.346(5) no . 1_545
C5 F3 3.314(4) no . 1_565
C5 N1 3.297(5) no . 1_545
C6 F3 3.355(4) no . 1_565
C6 C4 3.346(5) no . 1_565
C7 F6 3.381(4) no . 1_545
C7 F9 3.172(4) no . 4_564
C7 C9 3.262(6) no . 1_545
C7 C10 3.390(5) no . 1_545
C8 F4 3.260(5) no . 1_565
C8 F6 3.226(5) no . 1_545
C8 F10 3.529(4) no . 4_564
C9 F4 3.230(4) no . 1_565
C9 F6 3.068(4) no . 2_644
C9 F7 3.558(4) no . 2_644
C9 C7 3.262(6) no . 1_565
C10 F6 3.170(4) no . 2_644
C10 N2 3.472(5) no . 1_565
C10 C7 3.390(5) no . 1_565
C10 C12 3.291(5) no . 1_565
C11 F7 3.282(4) no . 1_545
C11 N2 3.294(5) no . 1_565
C12 F7 3.292(4) no . 1_545
C12 F9 3.598(4) no . 4_564
C12 C10 3.291(5) no . 1_545
C13 F2 3.290(5) no . 1_565
C13 F5 3.346(5) no . 4_575
C13 F10 3.195(4) no . 1_565
C13 F11 3.532(5) no . 1_565
C13 N5 3.521(5) no . 1_565
C14 F7 3.471(6) no . 3_685
C14 N1 3.378(5) no . 3_675
C15 F8 3.538(4) no . 1_545
C15 F8 3.564(4) no . 2_745
C15 F10 3.462(4) no . 1_565
C15 C17 3.599(5) no . 1_565
C15 C18 3.275(5) no . 1_565
C15 C19 3.528(5) no . 1_565
C16 F8 3.583(4) no . 1_545
C16 F9 3.489(4) no . 1_565
C16 F10 3.471(4) no . 1_565
C16 C17 3.582(5) no . 1_565
C16 C18 3.545(5) no . 1_565
C17 F4 3.097(4) no . 4_565
C17 F8 3.477(4) no . 1_545
C17 F10 3.507(4) no . 1_565
C17 C15 3.599(5) no . 1_545
C17 C16 3.582(5) no . 1_545
C18 F4 3.485(4) no . 4_565
C18 F8 3.411(4) no . 1_545
C18 F10 3.599(4) no . 1_565
C18 C15 3.275(5) no . 1_545
C18 C16 3.545(5) no . 1_545
C19 F8 3.383(4) no . 1_545
C19 N4 3.582(5) no . 1_545
C19 C15 3.528(5) no . 1_545
C19 C20 3.583(5) no . 1_545
C20 F8 3.440(4) no . 1_545
C20 F10 3.595(4) no . 1_565
C20 N5 3.466(5) no . 1_565
C20 C19 3.583(5) no . 1_565
C21 F2 3.072(4) no . .
C21 F3 3.416(4) no . .
C21 F11 3.541(4) no . 1_565
C21 F14 3.371(4) no . 1_545
C21 C23 3.553(5) no . 1_545
C21 C24 3.176(5) no . 1_545
C21 C25 3.455(5) no . 1_545
C22 F3 3.202(4) no . .
C22 F11 3.538(4) no . 1_565
C22 F13 3.556(4) no . 1_545
C22 F14 3.336(4) no . 1_545
C22 C23 3.539(5) no . 1_545
C22 C24 3.425(5) no . 1_545
C23 F11 3.412(4) no . 1_565
C23 F12 3.388(4) no . 1_565
C23 F13 3.028(4) no . 3_765
C23 F14 3.458(4) no . 1_545
C23 C21 3.553(5) no . 1_565
C23 C22 3.539(5) no . 1_565
C24 F11 3.312(4) no . 1_565
C24 F13 3.187(4) no . 3_765
C24 F14 3.597(4) no . 1_545
C24 C21 3.176(5) no . 1_565
C24 C22 3.425(5) no . 1_565
C25 F11 3.320(4) no . 1_565
C25 N5 3.586(5) no . 1_565
C25 C21 3.455(5) no . 1_565
C25 C26 3.561(5) no . 1_565
C26 F2 3.355(4) no . .
C26 F11 3.416(4) no . 1_565
C26 F14 3.543(4) no . 1_545
C26 N4 3.440(5) no . 1_545
C26 C25 3.561(5) no . 1_545
C27 F3 3.537(5) no . 4_565
C27 F9 2.973(5) no . 1_565
C27 F12 3.469(4) no . 4_555
C27 F12 3.514(4) no . 4_565
C28 F14 3.458(5) no . 2_745
C28 N4 3.279(5) no . 2_755
F1 H14A 2.4976 no . .
F1 H14B 2.4955 no . .
F2 H13B 2.2589 no . .
F2 H13C 3.1433 no . .
F8 H28A 2.5443 no . .
F8 H28B 2.4189 no . .
F9 H27A 2.6957 no . .
F9 H27B 2.3185 no . .
C1 H14A 2.8001 no . .
C1 H14B 3.0738 no . .
C2 H13A 2.9736 no . .
C2 H13B 2.5281 no . .
C2 H13C 3.1827 no . .
C2 H14A 2.5856 no . .
C2 H14B 2.8401 no . .
C2 H14C 3.2294 no . .
C3 H13B 2.6298 no . .
C13 H14A 3.2661 no . .
C13 H14B 2.7435 no . .
C13 H14C 2.5603 no . .
C14 H13A 2.6129 no . .
C14 H13B 3.2710 no . .
C14 H13C 2.6920 no . .
C15 H28A 3.1418 no . .
C15 H28B 2.7479 no . .
C16 H27A 3.0182 no . .
C16 H27B 2.5749 no . .
C16 H27C 3.1848 no . .
C16 H28A 2.9009 no . .
C16 H28B 2.5764 no . .
C16 H28C 3.2162 no . .
C17 H27A 3.3023 no . .
C17 H27B 2.7172 no . .
C27 H28A 2.8699 no . .
C27 H28B 3.2661 no . .
C27 H28C 2.5310 no . .
C28 H27A 2.8509 no . .
C28 H27B 3.2735 no . .
C28 H27C 2.5432 no . .
H13A H14A 3.5414 no . .
H13A H14B 2.5602 no . .
H13A H14C 2.7479 no . .
H13B H14B 3.5749 no . .
H13B H14C 3.4848 no . .
H13C H14A 3.5038 no . .
H13C H14B 3.1493 no . .
H13C H14C 2.4484 no . .
H27A H28A 3.4501 no . .
H27A H28B 3.5426 no . .
H27A H28C 2.6360 no . .
H27B H28A 3.5747 no . .
H27B H28C 3.4730 no . .
H27C H28A 2.6682 no . .
H27C H28B 3.4812 no . .
H27C H28C 2.4654 no . .
F1 H14A 3.4197 no . 1_565
F1 H14A 2.7596 no . 3_675
F2 H13A 2.8914 no . 1_545
F2 H13B 3.0959 no . 1_545
F3 H27A 3.4960 no . 4_564
F3 H27B 3.3681 no . 4_564
F3 H27C 3.1692 no . 4_564
F4 H27B 2.7720 no . 4_564
F5 H13A 2.6350 no . 4_574
F5 H13C 2.7015 no . 4_564
F5 H13C 3.2171 no . 4_574
F5 H14B 3.4369 no . 4_574
F5 H14C 3.4698 no . 4_564
F5 H14C 3.3972 no . 4_574
F6 H14C 3.0041 no . 4_574
F7 H14B 2.9696 no . 3_685
F7 H14C 3.0005 no . 3_675
F7 H14C 3.1681 no . 3_685
F8 H28A 3.5073 no . 2_745
F8 H28B 2.6807 no . 2_755
F9 H27B 2.5925 no . 1_545
F9 H27C 2.7627 no . 1_545
F10 H13A 2.9105 no . 1_545
F10 H13B 3.2121 no . 1_545
F10 H13C 2.9300 no . 1_545
F11 H13B 2.6351 no . 1_545
F12 H27A 2.5188 no . 4_554
F12 H27C 2.6207 no . 4_564
F13 H27A 3.3400 no . 4_564
F13 H27C 3.2531 no . 4_564
F13 H28C 2.7463 no . 4_564
F14 H28A 3.3019 no . 2_745
F14 H28B 3.4331 no . 2_755
F14 H28C 3.2573 no . 2_745
F14 H28C 2.6624 no . 2_755
N1 H14A 2.7588 no . 3_675
N1 H14C 3.2038 no . 3_675
N2 H27B 2.8944 no . 4_564
N3 H14B 3.3575 no . 1_545
N4 H28A 2.8791 no . 2_745
N4 H28B 3.1147 no . 2_745
N4 H28B 3.2326 no . 2_755
N4 H28C 3.3043 no . 2_745
N5 H13A 3.2697 no . 1_545
N5 H13B 2.9237 no . 1_545
N6 H28A 3.2619 no . 1_545
C1 H14A 3.2436 no . 3_675
C6 H14A 3.2265 no . 3_675
C7 H27B 3.5300 no . 4_564
C10 H14C 3.4087 no . 3_675
C11 H14C 3.5177 no . 3_675
C12 H27B 3.5843 no . 4_564
C13 H13A 3.4592 no . 1_545
C14 H14B 3.3972 no . 1_545
C16 H28A 3.3659 no . 1_545
C17 H28A 3.5866 no . 1_545
C20 H28A 3.5620 no . 2_745
C20 H28B 3.3478 no . 2_745
C21 H13B 3.5740 no . 1_545
C22 H27C 3.5561 no . 4_564
C24 H28C 3.2447 no . 2_745
C25 H28A 3.4663 no . 2_745
C25 H28B 3.5193 no . 2_745
C25 H28C 3.2694 no . 2_745
C27 H27C 3.5730 no . 1_545
C28 H28A 3.4153 no . 1_545
H13A F2 2.8914 no . 1_565
H13A F5 2.6350 no . 4_575
H13A F10 2.9105 no . 1_565
H13A N5 3.2697 no . 1_565
H13A C13 3.4592 no . 1_565
H13A H13B 3.4522 no . 1_565
H13A H13C 2.8789 no . 1_565
H13B F2 3.0959 no . 1_565
H13B F10 3.2121 no . 1_565
H13B F11 2.6351 no . 1_565
H13B N5 2.9237 no . 1_565
H13B C21 3.5740 no . 1_565
H13B H13A 3.4522 no . 1_545
H13C F5 2.7015 no . 4_565
H13C F5 3.2171 no . 4_575
H13C F10 2.9300 no . 1_565
H13C H13A 2.8789 no . 1_545
H14A F1 3.4197 no . 1_545
H14A F1 2.7596 no . 3_675
H14A N1 2.7588 no . 3_675
H14A C1 3.2436 no . 3_675
H14A C6 3.2265 no . 3_675
H14A H14B 3.1775 no . 1_545
H14B F5 3.4369 no . 4_575
H14B F7 2.9696 no . 3_685
H14B N3 3.3575 no . 1_565
H14B C14 3.3972 no . 1_565
H14B H14A 3.1775 no . 1_565
H14B H14C 3.1437 no . 1_565
H14C F5 3.4698 no . 4_565
H14C F5 3.3972 no . 4_575
H14C F6 3.0041 no . 4_575
H14C F7 3.0005 no . 3_675
H14C F7 3.1681 no . 3_685
H14C N1 3.2038 no . 3_675
H14C C10 3.4087 no . 3_675
H14C C11 3.5177 no . 3_675
H14C H14B 3.1437 no . 1_545
H27A F3 3.4960 no . 4_565
H27A F12 2.5188 no . 4_555
H27A F13 3.3400 no . 4_565
H27A H27C 2.7868 no . 1_545
H27B F3 3.3681 no . 4_565
H27B F4 2.7720 no . 4_565
H27B F9 2.5925 no . 1_565
H27B N2 2.8944 no . 4_565
H27B C7 3.5300 no . 4_565
H27B C12 3.5843 no . 4_565
H27C F3 3.1692 no . 4_565
H27C F9 2.7627 no . 1_565
H27C F12 2.6207 no . 4_565
H27C F13 3.2531 no . 4_565
H27C C22 3.5561 no . 4_565
H27C C27 3.5730 no . 1_565
H27C H27A 2.7868 no . 1_565
H28A F8 3.5073 no . 2_755
H28A F14 3.3019 no . 2_755
H28A N4 2.8791 no . 2_755
H28A N6 3.2619 no . 1_565
H28A C16 3.3659 no . 1_565
H28A C17 3.5866 no . 1_565
H28A C20 3.5620 no . 2_755
H28A C25 3.4663 no . 2_755
H28A C28 3.4153 no . 1_565
H28A H28B 3.0234 no . 1_565
H28A H28C 3.4246 no . 1_565
H28B F8 2.6807 no . 2_745
H28B F14 3.4331 no . 2_745
H28B N4 3.2326 no . 2_745
H28B N4 3.1147 no . 2_755
H28B C20 3.3478 no . 2_755
H28B C25 3.5193 no . 2_755
H28B H28A 3.0234 no . 1_545
H28C F13 2.7463 no . 4_565
H28C F14 2.6624 no . 2_745
H28C F14 3.2573 no . 2_755
H28C N4 3.3043 no . 2_755
H28C C24 3.2447 no . 2_755
H28C C25 3.2694 no . 2_755
H28C H28A 3.4246 no . 1_545

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 976324'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_GIFU.Univ.

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

_chemical_formula_sum            'C48 H74 F7 N3'
_chemical_formula_moiety         'C48 H74 F7 N3'
_chemical_formula_weight         826.12
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.5096(9)
_cell_length_b                   16.029(3)
_cell_length_c                   25.975(4)
_cell_angle_alpha                89.460(6)
_cell_angle_beta                 84.761(6)
_cell_angle_gamma                87.863(6)
_cell_volume                     2282.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6832
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      68.12
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892.00
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.996

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

_diffrn_ambient_temperature      93
_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            26462
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_full        68.18
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_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             8116
_reflns_number_gt                2876
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2985
_refine_ls_number_restraints     84
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8116
_refine_ls_number_parameters     525
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1309P)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         0.35
_refine_diff_density_min         -0.27
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.1826(4) 0.19200(14) 0.07133(8) 0.0734(7) Uani 1 2 d . . .
F2 F 0.5021(4) 0.24293(14) -0.02396(9) 0.0736(7) Uani 1 2 d . . .
F3 F 0.5103(4) 0.40572(14) -0.00535(8) 0.0698(7) Uani 1 2 d . . .
F4 F 0.8711(4) 0.63398(14) 0.07473(8) 0.0732(7) Uani 1 2 d . . .
F5 F 1.2276(5) 0.68939(15) 0.13106(9) 0.0865(8) Uani 1 2 d . . .
F6 F 1.5540(5) 0.58252(15) 0.16789(9) 0.0795(7) Uani 1 2 d . . .
F7 F 1.5417(4) 0.41649(15) 0.15091(8) 0.0750(7) Uani 1 2 d . . .
N1 N 1.1993(7) 0.3546(2) 0.09257(12) 0.0653(9) Uani 1 2 d . . .
N2 N 0.8528(6) 0.4687(2) 0.05272(12) 0.0614(9) Uani 1 2 d . . .
N3 N 0.8502(6) 0.1244(2) 0.01173(12) 0.0631(9) Uani 1 2 d . . .
C1 C 1.0232(8) 0.3296(3) 0.06386(14) 0.0603(11) Uani 1 2 d . . .
C2 C 1.0125(8) 0.2430(3) 0.05127(15) 0.0647(11) Uani 1 2 d . . .
C3 C 0.8438(8) 0.2118(3) 0.02230(15) 0.0609(11) Uani 1 2 d . . .
C4 C 0.6760(8) 0.2711(3) 0.00385(15) 0.0667(12) Uani 1 2 d . . .
C5 C 0.6790(8) 0.3540(3) 0.01401(15) 0.0620(11) Uani 1 2 d . . .
C6 C 0.8532(8) 0.3866(3) 0.04359(14) 0.0594(11) Uani 1 2 d . . .
C7 C 1.0271(8) 0.4945(3) 0.08156(15) 0.0614(10) Uani 1 2 d . . .
C8 C 1.0405(8) 0.5808(3) 0.09394(16) 0.0651(10) Uani 1 2 d . . .
C9 C 1.2129(8) 0.6077(3) 0.12110(16) 0.0656(11) Uani 1 2 d . . .
C10 C 1.3822(8) 0.5520(3) 0.14081(16) 0.0665(11) Uani 1 2 d . . .
C11 C 1.3775(8) 0.4690(3) 0.13131(15) 0.0645(11) Uani 1 2 d . . .
C12 C 1.1998(8) 0.4372(3) 0.10194(15) 0.0627(10) Uani 1 2 d . . .
C13 C 0.8695(8) 0.1049(3) -0.04399(15) 0.0698(12) Uani 1 2 d . . .
C14 C 1.0764(8) 0.1468(3) -0.07468(14) 0.0669(11) Uani 1 2 d . . .
C15 C 1.0848(8) 0.1370(3) -0.13323(15) 0.0722(12) Uani 1 2 d . . .
C16 C 1.2889(8) 0.1853(3) -0.16173(14) 0.0685(12) Uani 1 2 d . . .
C17 C 1.2882(8) 0.1864(3) -0.22024(15) 0.0750(13) Uani 1 2 d . . .
C18 C 1.5004(8) 0.2328(3) -0.24714(15) 0.0779(13) Uani 1 2 d . . .
C19 C 1.5017(9) 0.2391(3) -0.30564(16) 0.0869(14) Uani 1 2 d . . .
C20 C 1.7198(9) 0.2835(3) -0.33153(16) 0.0872(15) Uani 1 2 d . . .
C21 C 1.7251(9) 0.2922(4) -0.38994(17) 0.0950(16) Uani 1 2 d . . .
C22 C 1.9480(9) 0.3340(4) -0.41500(17) 0.0950(16) Uani 1 2 d . . .
C23 C 1.9596(10) 0.3440(4) -0.47379(17) 0.1014(17) Uani 1 2 d . . .
C24 C 2.1848(9) 0.3834(4) -0.49866(17) 0.0984(17) Uani 1 2 d . . .
C25 C 2.1977(9) 0.3935(4) -0.55657(17) 0.0977(17) Uani 1 2 d . . .
C26 C 2.4251(9) 0.4316(4) -0.58142(17) 0.0984(17) Uani 1 2 d . . .
C27 C 2.4372(9) 0.4419(4) -0.63959(17) 0.0993(17) Uani 1 2 d . . .
C28 C 2.6695(10) 0.4771(4) -0.66440(18) 0.1046(18) Uani 1 2 d . . .
C29 C 2.6839(10) 0.4859(4) -0.72264(18) 0.1054(18) Uani 1 2 d . . .
C30 C 2.9198(10) 0.5202(4) -0.7470(2) 0.129(2) Uani 1 2 d . . .
C31 C 0.6653(7) 0.0785(3) 0.04270(14) 0.0638(11) Uani 1 2 d . . .
C32 C 0.6638(8) 0.0911(3) 0.10057(14) 0.0717(12) Uani 1 2 d . . .
C33 C 0.4665(8) 0.0445(3) 0.13171(14) 0.0687(12) Uani 1 2 d . . .
C34 C 0.4729(8) 0.0528(3) 0.18998(14) 0.0723(12) Uani 1 2 d . . .
C35 C 0.2645(8) 0.0103(3) 0.22084(15) 0.0742(12) Uani 1 2 d . . .
C36 C 0.2713(8) 0.0116(3) 0.27931(15) 0.0797(13) Uani 1 2 d . . .
C37 C 0.0578(9) -0.0303(3) 0.30839(15) 0.0841(14) Uani 1 2 d . . .
C38 C 0.0619(9) -0.0335(3) 0.36702(16) 0.0877(15) Uani 1 2 d . . .
C39 C -0.1576(9) -0.0761(3) 0.39442(16) 0.0908(15) Uani 1 2 d . . .
C40 C -0.1570(9) -0.0819(4) 0.45277(16) 0.0962(16) Uani 1 2 d . . .
C41 C -0.3767(9) -0.1235(4) 0.47965(16) 0.0947(16) Uani 1 2 d . . .
C42 C -0.3784(10) -0.1300(4) 0.53791(17) 0.0979(17) Uani 1 2 d . . .
C43 C -0.5992(10) -0.1701(4) 0.56475(16) 0.0972(16) Uani 1 2 d . . .
C44 C -0.6007(9) -0.1762(4) 0.62315(17) 0.0951(16) Uani 1 2 d . . .
C45 C -0.8232(10) -0.2153(4) 0.65029(17) 0.0980(17) Uani 1 2 d . . .
C46 C -0.8242(10) -0.2211(4) 0.70873(17) 0.1011(17) Uani 1 2 d . . .
C47 C -1.0490(11) -0.2579(4) 0.73573(19) 0.1105(19) Uani 1 2 d . . .
C48 C -1.0471(13) -0.2632(4) 0.7948(2) 0.146(3) Uani 1 2 d . . .
H13A H 0.71456 0.12236 -0.05817 0.0838 Uiso 1 2 calc R . .
H13B H 0.89176 0.0437 -0.0483 0.0838 Uiso 1 2 calc R . .
H14A H 1.23195 0.12393 -0.06313 0.0802 Uiso 1 2 calc R . .
H14B H 1.06534 0.20709 -0.06656 0.0802 Uiso 1 2 calc R . .
H15A H 1.10821 0.07708 -0.142 0.0866 Uiso 1 2 calc R . .
H15B H 0.9268 0.15696 -0.14501 0.0866 Uiso 1 2 calc R . .
H16A H 1.27679 0.2436 -0.14928 0.0822 Uiso 1 2 calc R . .
H16B H 1.44714 0.16063 -0.15275 0.0822 Uiso 1 2 calc R . .
H17A H 1.13322 0.21311 -0.22955 0.0900 Uiso 1 2 calc R . .
H17B H 1.29565 0.12817 -0.23287 0.0900 Uiso 1 2 calc R . .
H18A H 1.4969 0.28999 -0.23293 0.0934 Uiso 1 2 calc R . .
H18B H 1.65456 0.2044 -0.23875 0.0934 Uiso 1 2 calc R . .
H19A H 1.50064 0.18208 -0.31994 0.1043 Uiso 1 2 calc R . .
H19B H 1.35044 0.26928 -0.31421 0.1043 Uiso 1 2 calc R . .
H20A H 1.8704 0.25263 -0.32319 0.1047 Uiso 1 2 calc R . .
H20B H 1.72213 0.33994 -0.31651 0.1047 Uiso 1 2 calc R . .
H21A H 1.71754 0.23599 -0.40502 0.1140 Uiso 1 2 calc R . .
H21B H 1.57779 0.32493 -0.39838 0.1140 Uiso 1 2 calc R . .
H22A H 2.09469 0.30117 -0.40631 0.1140 Uiso 1 2 calc R . .
H22B H 1.95521 0.39002 -0.39961 0.1140 Uiso 1 2 calc R . .
H23A H 1.94784 0.28815 -0.48915 0.1217 Uiso 1 2 calc R . .
H23B H 1.81547 0.37819 -0.48245 0.1217 Uiso 1 2 calc R . .
H24A H 2.32882 0.34919 -0.48994 0.1181 Uiso 1 2 calc R . .
H24B H 2.19651 0.43921 -0.48323 0.1181 Uiso 1 2 calc R . .
H25A H 2.183 0.33789 -0.57198 0.1173 Uiso 1 2 calc R . .
H25B H 2.05532 0.42865 -0.56526 0.1173 Uiso 1 2 calc R . .
H26A H 2.56744 0.39643 -0.57284 0.1181 Uiso 1 2 calc R . .
H26B H 2.44003 0.48721 -0.56596 0.1181 Uiso 1 2 calc R . .
H27A H 2.41579 0.38673 -0.65502 0.1192 Uiso 1 2 calc R . .
H27B H 2.29863 0.47901 -0.64814 0.1192 Uiso 1 2 calc R . .
H28A H 2.80828 0.44058 -0.65527 0.1255 Uiso 1 2 calc R . .
H28B H 2.68922 0.53273 -0.64944 0.1255 Uiso 1 2 calc R . .
H29A H 2.66236 0.43045 -0.73768 0.1265 Uiso 1 2 calc R . .
H29B H 2.54692 0.52316 -0.73185 0.1265 Uiso 1 2 calc R . .
H30A H 2.9326 0.57808 -0.736 0.1550 Uiso 1 2 calc R . .
H30B H 2.9217 0.51835 -0.7847 0.1550 Uiso 1 2 calc R . .
H30C H 3.05783 0.48637 -0.73595 0.1550 Uiso 1 2 calc R . .
H31A H 0.69164 0.01826 0.03522 0.0765 Uiso 1 2 calc R . .
H31B H 0.50298 0.09587 0.03199 0.0765 Uiso 1 2 calc R . .
H32A H 0.82434 0.0723 0.1116 0.0860 Uiso 1 2 calc R . .
H32B H 0.64087 0.15142 0.10814 0.0860 Uiso 1 2 calc R . .
H33A H 0.48368 -0.01539 0.12256 0.0824 Uiso 1 2 calc R . .
H33B H 0.30557 0.06562 0.12208 0.0824 Uiso 1 2 calc R . .
H34A H 0.62949 0.02835 0.19999 0.0867 Uiso 1 2 calc R . .
H34B H 0.46604 0.11282 0.19893 0.0867 Uiso 1 2 calc R . .
H35A H 0.26476 -0.04863 0.20966 0.0890 Uiso 1 2 calc R . .
H35B H 0.10894 0.03746 0.21222 0.0890 Uiso 1 2 calc R . .
H36A H 0.42455 -0.01682 0.28829 0.0956 Uiso 1 2 calc R . .
H36B H 0.27282 0.07027 0.29074 0.0956 Uiso 1 2 calc R . .
H37A H 0.0527 -0.08808 0.29558 0.1010 Uiso 1 2 calc R . .
H37B H -0.09445 -0.00036 0.30016 0.1010 Uiso 1 2 calc R . .
H38A H 0.06611 0.02414 0.38016 0.1053 Uiso 1 2 calc R . .
H38B H 0.21299 -0.06383 0.37559 0.1053 Uiso 1 2 calc R . .
H39A H -0.30798 -0.04512 0.38612 0.1090 Uiso 1 2 calc R . .
H39B H -0.16321 -0.13326 0.38053 0.1090 Uiso 1 2 calc R . .
H40A H -0.00754 -0.11342 0.46113 0.1154 Uiso 1 2 calc R . .
H40B H -0.1499 -0.0248 0.46668 0.1154 Uiso 1 2 calc R . .
H41A H -0.52582 -0.0918 0.47128 0.1136 Uiso 1 2 calc R . .
H41B H -0.38394 -0.18042 0.46552 0.1136 Uiso 1 2 calc R . .
H42A H -0.23074 -0.16261 0.54627 0.1175 Uiso 1 2 calc R . .
H42B H -0.36812 -0.07321 0.55198 0.1175 Uiso 1 2 calc R . .
H43A H -0.60907 -0.22707 0.55082 0.1166 Uiso 1 2 calc R . .
H43B H -0.74696 -0.13772 0.55628 0.1166 Uiso 1 2 calc R . .
H44A H -0.45406 -0.20927 0.63158 0.1141 Uiso 1 2 calc R . .
H44B H -0.58835 -0.11933 0.63701 0.1141 Uiso 1 2 calc R . .
H45A H -0.8354 -0.27217 0.6365 0.1176 Uiso 1 2 calc R . .
H45B H -0.96987 -0.18224 0.64184 0.1176 Uiso 1 2 calc R . .
H46A H -0.67999 -0.25547 0.7172 0.1213 Uiso 1 2 calc R . .
H46B H -0.80741 -0.1644 0.72245 0.1213 Uiso 1 2 calc R . .
H47A H -1.06578 -0.31476 0.72219 0.1326 Uiso 1 2 calc R . .
H47B H -1.19351 -0.22366 0.72733 0.1326 Uiso 1 2 calc R . .
H48A H -0.91053 -0.29989 0.80364 0.1756 Uiso 1 2 calc R . .
H48B H -1.20075 -0.28572 0.80995 0.1756 Uiso 1 2 calc R . .
H48C H -1.02883 -0.20728 0.80863 0.1756 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXD (Schneider, et al., 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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 C2 1.357(5) yes . .
F2 C4 1.345(5) yes . .
F3 C5 1.351(5) yes . .
F4 C8 1.365(5) yes . .
F5 C9 1.345(5) yes . .
F6 C10 1.339(5) yes . .
F7 C11 1.344(5) yes . .
N1 C1 1.351(6) yes . .
N1 C12 1.350(6) yes . .
N2 C6 1.339(5) yes . .
N2 C7 1.350(5) yes . .
N3 C3 1.429(5) yes . .
N3 C13 1.477(5) yes . .
N3 C31 1.456(5) yes . .
C1 C2 1.433(6) yes . .
C1 C6 1.417(6) yes . .
C2 C3 1.360(6) yes . .
C3 C4 1.412(6) yes . .
C4 C5 1.357(7) yes . .
C5 C6 1.402(6) yes . .
C7 C8 1.430(6) yes . .
C7 C12 1.430(6) yes . .
C8 C9 1.320(7) yes . .
C9 C10 1.394(6) yes . .
C10 C11 1.357(7) yes . .
C11 C12 1.408(6) yes . .
C13 C14 1.506(6) yes . .
C14 C15 1.527(5) yes . .
C15 C16 1.521(6) yes . .
C16 C17 1.520(5) yes . .
C17 C18 1.521(6) yes . .
C18 C19 1.521(6) yes . .
C19 C20 1.520(7) yes . .
C20 C21 1.520(6) yes . .
C21 C22 1.513(7) yes . .
C22 C23 1.530(6) yes . .
C23 C24 1.503(7) yes . .
C24 C25 1.507(6) yes . .
C25 C26 1.504(7) yes . .
C26 C27 1.514(6) yes . .
C27 C28 1.506(7) yes . .
C28 C29 1.513(7) yes . .
C29 C30 1.512(8) yes . .
C31 C32 1.518(5) yes . .
C32 C33 1.511(6) yes . .
C33 C34 1.524(5) yes . .
C34 C35 1.519(6) yes . .
C35 C36 1.523(6) yes . .
C36 C37 1.513(6) yes . .
C37 C38 1.526(6) yes . .
C38 C39 1.527(7) yes . .
C39 C40 1.518(6) yes . .
C40 C41 1.515(7) yes . .
C41 C42 1.515(6) yes . .
C42 C43 1.508(7) yes . .
C43 C44 1.518(6) yes . .
C44 C45 1.511(7) yes . .
C45 C46 1.519(6) yes . .
C46 C47 1.504(8) yes . .
C47 C48 1.538(7) yes . .
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 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 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 0.990 no . .
C35 H35B 0.990 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 0.990 no . .
C39 H39B 0.990 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 0.990 no . .
C43 H43B 0.990 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 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 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
C1 N1 C12 115.9(4) yes . . .
C6 N2 C7 116.2(3) yes . . .
C3 N3 C13 113.6(3) yes . . .
C3 N3 C31 114.0(3) yes . . .
C13 N3 C31 114.3(3) yes . . .
N1 C1 C2 119.5(4) yes . . .
N1 C1 C6 122.3(4) yes . . .
C2 C1 C6 118.2(4) yes . . .
F1 C2 C1 115.1(4) yes . . .
F1 C2 C3 120.9(4) yes . . .
C1 C2 C3 123.9(4) yes . . .
N3 C3 C2 119.4(4) yes . . .
N3 C3 C4 125.0(4) yes . . .
C2 C3 C4 115.5(4) yes . . .
F2 C4 C3 117.7(4) yes . . .
F2 C4 C5 119.1(4) yes . . .
C3 C4 C5 123.2(4) yes . . .
F3 C5 C4 118.7(4) yes . . .
F3 C5 C6 119.7(4) yes . . .
C4 C5 C6 121.6(4) yes . . .
N2 C6 C1 122.2(4) yes . . .
N2 C6 C5 120.3(4) yes . . .
C1 C6 C5 117.6(4) yes . . .
N2 C7 C8 120.5(4) yes . . .
N2 C7 C12 121.9(4) yes . . .
C8 C7 C12 117.6(4) yes . . .
F4 C8 C7 116.4(4) yes . . .
F4 C8 C9 122.0(4) yes . . .
C7 C8 C9 121.5(4) yes . . .
F5 C9 C8 120.8(4) yes . . .
F5 C9 C10 118.2(4) yes . . .
C8 C9 C10 121.0(4) yes . . .
F6 C10 C9 118.6(4) yes . . .
F6 C10 C11 120.8(4) yes . . .
C9 C10 C11 120.6(4) yes . . .
F7 C11 C10 119.6(4) yes . . .
F7 C11 C12 119.7(4) yes . . .
C10 C11 C12 120.7(4) yes . . .
N1 C12 C7 121.6(4) yes . . .
N1 C12 C11 119.8(4) yes . . .
C7 C12 C11 118.5(4) yes . . .
N3 C13 C14 113.6(3) yes . . .
C13 C14 C15 115.4(4) yes . . .
C14 C15 C16 112.3(4) yes . . .
C15 C16 C17 114.7(4) yes . . .
C16 C17 C18 112.9(4) yes . . .
C17 C18 C19 114.9(4) yes . . .
C18 C19 C20 113.7(4) yes . . .
C19 C20 C21 115.2(4) yes . . .
C20 C21 C22 114.2(4) yes . . .
C21 C22 C23 115.7(4) yes . . .
C22 C23 C24 115.5(4) yes . . .
C23 C24 C25 115.8(4) yes . . .
C24 C25 C26 115.7(4) yes . . .
C25 C26 C27 115.6(4) yes . . .
C26 C27 C28 115.2(4) yes . . .
C27 C28 C29 115.3(4) yes . . .
C28 C29 C30 114.6(5) yes . . .
N3 C31 C32 114.4(3) yes . . .
C31 C32 C33 113.3(4) yes . . .
C32 C33 C34 113.6(4) yes . . .
C33 C34 C35 113.2(4) yes . . .
C34 C35 C36 115.4(4) yes . . .
C35 C36 C37 113.5(4) yes . . .
C36 C37 C38 115.4(4) yes . . .
C37 C38 C39 113.2(4) yes . . .
C38 C39 C40 114.6(4) yes . . .
C39 C40 C41 114.2(4) yes . . .
C40 C41 C42 114.8(4) yes . . .
C41 C42 C43 114.8(4) yes . . .
C42 C43 C44 114.7(4) yes . . .
C43 C44 C45 114.9(4) yes . . .
C44 C45 C46 114.7(4) yes . . .
C45 C46 C47 114.6(4) yes . . .
C46 C47 C48 113.8(5) yes . . .
N3 C13 H13A 108.853 no . . .
N3 C13 H13B 108.855 no . . .
C14 C13 H13A 108.842 no . . .
C14 C13 H13B 108.854 no . . .
H13A C13 H13B 107.715 no . . .
C13 C14 H14A 108.442 no . . .
C13 C14 H14B 108.441 no . . .
C15 C14 H14A 108.425 no . . .
C15 C14 H14B 108.434 no . . .
H14A C14 H14B 107.482 no . . .
C14 C15 H15A 109.149 no . . .
C14 C15 H15B 109.150 no . . .
C16 C15 H15A 109.130 no . . .
C16 C15 H15B 109.129 no . . .
H15A C15 H15B 107.851 no . . .
C15 C16 H16A 108.584 no . . .
C15 C16 H16B 108.577 no . . .
C17 C16 H16A 108.571 no . . .
C17 C16 H16B 108.579 no . . .
H16A C16 H16B 107.557 no . . .
C16 C17 H17A 109.008 no . . .
C16 C17 H17B 109.004 no . . .
C18 C17 H17A 109.023 no . . .
C18 C17 H17B 109.019 no . . .
H17A C17 H17B 107.803 no . . .
C17 C18 H18A 108.533 no . . .
C17 C18 H18B 108.540 no . . .
C19 C18 H18A 108.535 no . . .
C19 C18 H18B 108.526 no . . .
H18A C18 H18B 107.534 no . . .
C18 C19 H19A 108.816 no . . .
C18 C19 H19B 108.825 no . . .
C20 C19 H19A 108.827 no . . .
C20 C19 H19B 108.826 no . . .
H19A C19 H19B 107.692 no . . .
C19 C20 H20A 108.481 no . . .
C19 C20 H20B 108.480 no . . .
C21 C20 H20A 108.484 no . . .
C21 C20 H20B 108.468 no . . .
H20A C20 H20B 107.498 no . . .
C20 C21 H21A 108.704 no . . .
C20 C21 H21B 108.718 no . . .
C22 C21 H21A 108.708 no . . .
C22 C21 H21B 108.705 no . . .
H21A C21 H21B 107.625 no . . .
C21 C22 H22A 108.352 no . . .
C21 C22 H22B 108.349 no . . .
C23 C22 H22A 108.360 no . . .
C23 C22 H22B 108.366 no . . .
H22A C22 H22B 107.432 no . . .
C22 C23 H23A 108.411 no . . .
C22 C23 H23B 108.407 no . . .
C24 C23 H23A 108.408 no . . .
C24 C23 H23B 108.406 no . . .
H23A C23 H23B 107.460 no . . .
C23 C24 H24A 108.320 no . . .
C23 C24 H24B 108.326 no . . .
C25 C24 H24A 108.335 no . . .
C25 C24 H24B 108.330 no . . .
H24A C24 H24B 107.415 no . . .
C24 C25 H25A 108.350 no . . .
C24 C25 H25B 108.353 no . . .
C26 C25 H25A 108.362 no . . .
C26 C25 H25B 108.364 no . . .
H25A C25 H25B 107.446 no . . .
C25 C26 H26A 108.399 no . . .
C25 C26 H26B 108.391 no . . .
C27 C26 H26A 108.379 no . . .
C27 C26 H26B 108.379 no . . .
H26A C26 H26B 107.456 no . . .
C26 C27 H27A 108.462 no . . .
C26 C27 H27B 108.463 no . . .
C28 C27 H27A 108.471 no . . .
C28 C27 H27B 108.476 no . . .
H27A C27 H27B 107.492 no . . .
C27 C28 H28A 108.449 no . . .
C27 C28 H28B 108.447 no . . .
C29 C28 H28A 108.441 no . . .
C29 C28 H28B 108.454 no . . .
H28A C28 H28B 107.483 no . . .
C28 C29 H29A 108.618 no . . .
C28 C29 H29B 108.609 no . . .
C30 C29 H29A 108.610 no . . .
C30 C29 H29B 108.608 no . . .
H29A C29 H29B 107.578 no . . .
C29 C30 H30A 109.461 no . . .
C29 C30 H30B 109.478 no . . .
C29 C30 H30C 109.462 no . . .
H30A C30 H30B 109.480 no . . .
H30A C30 H30C 109.461 no . . .
H30B C30 H30C 109.485 no . . .
N3 C31 H31A 108.667 no . . .
N3 C31 H31B 108.655 no . . .
C32 C31 H31A 108.648 no . . .
C32 C31 H31B 108.654 no . . .
H31A C31 H31B 107.607 no . . .
C31 C32 H32A 108.905 no . . .
C31 C32 H32B 108.901 no . . .
C33 C32 H32A 108.915 no . . .
C33 C32 H32B 108.908 no . . .
H32A C32 H32B 107.734 no . . .
C32 C33 H33A 108.840 no . . .
C32 C33 H33B 108.849 no . . .
C34 C33 H33A 108.833 no . . .
C34 C33 H33B 108.835 no . . .
H33A C33 H33B 107.701 no . . .
C33 C34 H34A 108.945 no . . .
C33 C34 H34B 108.936 no . . .
C35 C34 H34A 108.958 no . . .
C35 C34 H34B 108.952 no . . .
H34A C34 H34B 107.760 no . . .
C34 C35 H35A 108.424 no . . .
C34 C35 H35B 108.432 no . . .
C36 C35 H35A 108.422 no . . .
C36 C35 H35B 108.421 no . . .
H35A C35 H35B 107.477 no . . .
C35 C36 H36A 108.877 no . . .
C35 C36 H36B 108.886 no . . .
C37 C36 H36A 108.879 no . . .
C37 C36 H36B 108.874 no . . .
H36A C36 H36B 107.715 no . . .
C36 C37 H37A 108.439 no . . .
C36 C37 H37B 108.432 no . . .
C38 C37 H37A 108.436 no . . .
C38 C37 H37B 108.432 no . . .
H37A C37 H37B 107.484 no . . .
C37 C38 H38A 108.930 no . . .
C37 C38 H38B 108.938 no . . .
C39 C38 H38A 108.947 no . . .
C39 C38 H38B 108.940 no . . .
H38A C38 H38B 107.755 no . . .
C38 C39 H39A 108.615 no . . .
C38 C39 H39B 108.612 no . . .
C40 C39 H39A 108.622 no . . .
C40 C39 H39B 108.629 no . . .
H39A C39 H39B 107.572 no . . .
C39 C40 H40A 108.713 no . . .
C39 C40 H40B 108.708 no . . .
C41 C40 H40A 108.707 no . . .
C41 C40 H40B 108.716 no . . .
H40A C40 H40B 107.629 no . . .
C40 C41 H41A 108.560 no . . .
C40 C41 H41B 108.565 no . . .
C42 C41 H41A 108.558 no . . .
C42 C41 H41B 108.546 no . . .
H41A C41 H41B 107.542 no . . .
C41 C42 H42A 108.553 no . . .
C41 C42 H42B 108.540 no . . .
C43 C42 H42A 108.568 no . . .
C43 C42 H42B 108.565 no . . .
H42A C42 H42B 107.548 no . . .
C42 C43 H43A 108.597 no . . .
C42 C43 H43B 108.602 no . . .
C44 C43 H43A 108.598 no . . .
C44 C43 H43B 108.604 no . . .
H43A C43 H43B 107.555 no . . .
C43 C44 H44A 108.545 no . . .
C43 C44 H44B 108.560 no . . .
C45 C44 H44A 108.548 no . . .
C45 C44 H44B 108.543 no . . .
H44A C44 H44B 107.534 no . . .
C44 C45 H45A 108.579 no . . .
C44 C45 H45B 108.580 no . . .
C46 C45 H45A 108.584 no . . .
C46 C45 H45B 108.590 no . . .
H45A C45 H45B 107.552 no . . .
C45 C46 H46A 108.618 no . . .
C45 C46 H46B 108.616 no . . .
C47 C46 H46A 108.619 no . . .
C47 C46 H46B 108.622 no . . .
H46A C46 H46B 107.584 no . . .
C46 C47 H47A 108.783 no . . .
C46 C47 H47B 108.786 no . . .
C48 C47 H47A 108.795 no . . .
C48 C47 H47B 108.794 no . . .
H47A C47 H47B 107.664 no . . .
C47 C48 H48A 109.469 no . . .
C47 C48 H48B 109.475 no . . .
C47 C48 H48C 109.472 no . . .
H48A C48 H48B 109.466 no . . .
H48A C48 H48C 109.472 no . . .
H48B C48 H48C 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
C1 N1 C12 C7 -1.3(5) no . . . .
C1 N1 C12 C11 -179.7(3) no . . . .
C12 N1 C1 C2 178.8(3) no . . . .
C12 N1 C1 C6 1.6(5) no . . . .
C6 N2 C7 C8 -179.3(3) no . . . .
C6 N2 C7 C12 -1.0(5) no . . . .
C7 N2 C6 C1 1.3(5) no . . . .
C7 N2 C6 C5 180.0(3) no . . . .
C3 N3 C13 C14 52.2(4) no . . . .
C13 N3 C3 C2 -123.5(4) no . . . .
C13 N3 C3 C4 55.0(5) no . . . .
C3 N3 C31 C32 -53.5(4) no . . . .
C31 N3 C3 C2 103.3(4) no . . . .
C31 N3 C3 C4 -78.3(4) no . . . .
C13 N3 C31 C32 173.6(3) no . . . .
C31 N3 C13 C14 -174.7(3) no . . . .
N1 C1 C2 F1 1.8(5) no . . . .
N1 C1 C2 C3 -179.4(3) no . . . .
N1 C1 C6 N2 -1.7(6) no . . . .
N1 C1 C6 C5 179.6(3) no . . . .
C2 C1 C6 N2 -178.9(3) no . . . .
C2 C1 C6 C5 2.4(5) no . . . .
C6 C1 C2 F1 179.1(3) no . . . .
C6 C1 C2 C3 -2.1(6) no . . . .
F1 C2 C3 N3 -1.7(5) no . . . .
F1 C2 C3 C4 179.7(3) no . . . .
C1 C2 C3 N3 179.6(3) no . . . .
C1 C2 C3 C4 1.0(6) no . . . .
N3 C3 C4 F2 3.0(6) no . . . .
N3 C3 C4 C5 -178.7(3) no . . . .
C2 C3 C4 F2 -178.5(3) no . . . .
C2 C3 C4 C5 -0.2(6) no . . . .
F2 C4 C5 F3 -1.7(5) no . . . .
F2 C4 C5 C6 178.8(3) no . . . .
C3 C4 C5 F3 -179.9(3) no . . . .
C3 C4 C5 C6 0.6(6) no . . . .
F3 C5 C6 N2 0.1(5) no . . . .
F3 C5 C6 C1 178.8(3) no . . . .
C4 C5 C6 N2 179.6(3) no . . . .
C4 C5 C6 C1 -1.7(5) no . . . .
N2 C7 C8 F4 -0.6(5) no . . . .
N2 C7 C8 C9 -178.4(3) no . . . .
N2 C7 C12 N1 1.1(6) no . . . .
N2 C7 C12 C11 179.5(3) no . . . .
C8 C7 C12 N1 179.5(3) no . . . .
C8 C7 C12 C11 -2.2(5) no . . . .
C12 C7 C8 F4 -178.9(3) no . . . .
C12 C7 C8 C9 3.2(6) no . . . .
F4 C8 C9 F5 0.2(6) no . . . .
F4 C8 C9 C10 179.3(3) no . . . .
C7 C8 C9 F5 177.9(3) no . . . .
C7 C8 C9 C10 -3.0(6) no . . . .
F5 C9 C10 F6 -1.2(5) no . . . .
F5 C9 C10 C11 -179.1(3) no . . . .
C8 C9 C10 F6 179.7(4) no . . . .
C8 C9 C10 C11 1.8(6) no . . . .
F6 C10 C11 F7 2.5(6) no . . . .
F6 C10 C11 C12 -178.7(3) no . . . .
C9 C10 C11 F7 -179.7(3) no . . . .
C9 C10 C11 C12 -0.8(6) no . . . .
F7 C11 C12 N1 -1.7(5) no . . . .
F7 C11 C12 C7 179.9(3) no . . . .
C10 C11 C12 N1 179.5(3) no . . . .
C10 C11 C12 C7 1.1(6) no . . . .
N3 C13 C14 C15 -172.9(3) no . . . .
C13 C14 C15 C16 176.5(3) no . . . .
C14 C15 C16 C17 -173.1(3) no . . . .
C15 C16 C17 C18 -178.0(3) no . . . .
C16 C17 C18 C19 -177.4(3) no . . . .
C17 C18 C19 C20 -178.2(3) no . . . .
C18 C19 C20 C21 -179.0(4) no . . . .
C19 C20 C21 C22 -178.0(4) no . . . .
C20 C21 C22 C23 -179.9(4) no . . . .
C21 C22 C23 C24 -178.4(4) no . . . .
C22 C23 C24 C25 -180.0(4) no . . . .
C23 C24 C25 C26 -179.0(4) no . . . .
C24 C25 C26 C27 -179.8(4) no . . . .
C25 C26 C27 C28 -177.8(4) no . . . .
C26 C27 C28 C29 178.9(4) no . . . .
C27 C28 C29 C30 -179.2(4) no . . . .
N3 C31 C32 C33 178.6(3) no . . . .
C31 C32 C33 C34 176.7(3) no . . . .
C32 C33 C34 C35 176.4(3) no . . . .
C33 C34 C35 C36 176.1(3) no . . . .
C34 C35 C36 C37 179.0(3) no . . . .
C35 C36 C37 C38 177.7(3) no . . . .
C36 C37 C38 C39 179.9(4) no . . . .
C37 C38 C39 C40 178.9(4) no . . . .
C38 C39 C40 C41 179.4(4) no . . . .
C39 C40 C41 C42 179.8(4) no . . . .
C40 C41 C42 C43 179.0(4) no . . . .
C41 C42 C43 C44 -179.7(4) no . . . .
C42 C43 C44 C45 179.2(4) no . . . .
C43 C44 C45 C46 -179.9(4) no . . . .
C44 C45 C46 C47 178.4(4) no . . . .
C45 C46 C47 C48 -179.9(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 N1 2.676(4) no . .
F1 N3 2.761(4) no . .
F1 C31 3.575(5) no . .
F1 C32 3.360(5) no . .
F2 F3 2.661(3) no . .
F2 N3 2.858(4) no . .
F2 C2 3.568(5) no . .
F2 C13 2.960(5) no . .
F2 C31 3.282(5) no . .
F3 N2 2.746(4) no . .
F4 F5 2.733(4) no . .
F4 N2 2.724(4) no . .
F5 F6 2.672(4) no . .
F5 C11 3.597(5) no . .
F6 F7 2.706(3) no . .
F6 C8 3.563(5) no . .
F7 N1 2.744(4) no . .
N1 N2 2.851(5) no . .
C1 C4 2.770(6) no . .
C1 C7 2.689(6) no . .
C1 C11 3.592(6) no . .
C2 C5 2.743(6) no . .
C2 C13 3.498(6) no . .
C2 C31 3.335(6) no . .
C2 C32 3.332(6) no . .
C3 C6 2.864(6) no . .
C3 C14 2.904(5) no . .
C3 C32 2.926(6) no . .
C4 C13 3.064(6) no . .
C4 C14 3.454(6) no . .
C4 C31 3.240(6) no . .
C5 C7 3.584(6) no . .
C6 C12 2.696(6) no . .
C7 C10 2.785(6) no . .
C8 C11 2.765(6) no . .
C9 C12 2.786(6) no . .
F1 F2 3.027(3) no . 1_655
F1 C4 3.379(5) no . 1_655
F1 C31 3.200(4) no . 1_655
F1 C32 3.201(5) no . 1_655
F1 C33 3.256(5) no . 1_655
F2 F1 3.027(3) no . 1_455
F2 F4 3.163(3) no . 2_665
F2 F5 3.231(3) no . 2_765
F2 C1 3.575(4) no . 1_455
F2 C2 3.183(5) no . 1_455
F2 C14 3.238(5) no . 1_455
F3 F3 3.035(3) no . 2_665
F3 F4 2.980(3) no . 2_665
F3 N1 3.057(4) no . 1_455
F3 N2 3.110(4) no . 2_665
F3 C1 3.353(5) no . 1_455
F3 C7 3.590(4) no . 1_455
F3 C7 3.507(5) no . 2_765
F3 C8 3.234(5) no . 2_765
F3 C9 3.250(5) no . 2_765
F3 C10 3.577(5) no . 2_765
F3 C12 3.169(4) no . 1_455
F4 F2 3.163(3) no . 2_665
F4 F3 2.980(3) no . 2_665
F4 F6 2.981(3) no . 1_455
F4 C4 3.464(5) no . 2_765
F4 C5 3.237(5) no . 2_765
F4 C6 3.315(4) no . 2_765
F4 C10 3.362(5) no . 1_455
F4 C14 3.537(5) no . 2_765
F5 F2 3.231(3) no . 2_765
F5 C4 3.550(5) no . 2_765
F5 C14 3.449(5) no . 2_765
F5 C15 3.216(5) no . 2_765
F5 C16 3.458(5) no . 2_765
F5 C16 3.547(5) no . 2_865
F6 F4 2.981(3) no . 1_655
F6 C7 3.540(5) no . 1_655
F6 C8 3.151(5) no . 1_655
F6 C29 3.347(6) no . 1_456
F6 C30 3.251(6) no . 1_456
F7 N2 3.068(4) no . 1_655
F7 C1 3.575(4) no . 1_655
F7 C6 3.168(4) no . 1_655
F7 C7 3.360(5) no . 1_655
N1 F3 3.057(4) no . 1_655
N1 C4 3.562(5) no . 1_655
N1 C5 3.188(5) no . 1_655
N1 C48 3.311(6) no . 2_556
N2 F3 3.110(4) no . 2_665
N2 F7 3.068(4) no . 1_455
N2 N2 3.225(4) no . 2_765
N2 C7 3.539(5) no . 2_765
N2 C10 3.530(5) no . 1_455
N2 C11 3.170(5) no . 1_455
C1 F2 3.575(4) no . 1_655
C1 F3 3.353(5) no . 1_655
C1 F7 3.575(4) no . 1_455
C2 F2 3.183(5) no . 1_655
C4 F1 3.379(5) no . 1_455
C4 F4 3.464(5) no . 2_765
C4 F5 3.550(5) no . 2_765
C4 N1 3.562(5) no . 1_455
C5 F4 3.237(5) no . 2_765
C5 N1 3.188(5) no . 1_455
C5 C8 3.258(6) no . 2_765
C5 C9 3.557(6) no . 2_765
C5 C12 3.558(6) no . 1_455
C6 F4 3.315(4) no . 2_765
C6 F7 3.168(4) no . 1_455
C6 C11 3.538(6) no . 1_455
C7 F3 3.590(4) no . 1_655
C7 F3 3.507(5) no . 2_765
C7 F6 3.540(5) no . 1_455
C7 F7 3.360(5) no . 1_455
C7 N2 3.539(5) no . 2_765
C8 F3 3.234(5) no . 2_765
C8 F6 3.151(5) no . 1_455
C8 C5 3.258(6) no . 2_765
C9 F3 3.250(5) no . 2_765
C9 C5 3.557(6) no . 2_765
C10 F3 3.577(5) no . 2_765
C10 F4 3.362(5) no . 1_655
C10 N2 3.530(5) no . 1_655
C11 N2 3.170(5) no . 1_655
C11 C6 3.538(6) no . 1_655
C12 F3 3.169(4) no . 1_655
C12 C5 3.558(6) no . 1_655
C14 F2 3.238(5) no . 1_655
C14 F4 3.537(5) no . 2_765
C14 F5 3.449(5) no . 2_765
C15 F5 3.216(5) no . 2_765
C16 F5 3.458(5) no . 2_765
C16 F5 3.547(5) no . 2_865
C29 F6 3.347(6) no . 1_654
C30 F6 3.251(6) no . 1_654
C31 F1 3.200(4) no . 1_455
C32 F1 3.201(5) no . 1_455
C33 F1 3.256(5) no . 1_455
C48 N1 3.311(6) no . 2_556
F1 H32A 2.9220 no . .
F1 H32B 3.1395 no . .
F2 H13A 2.3598 no . .
F2 H14B 3.2306 no . .
F2 H31B 2.7576 no . .
N3 H14A 2.7308 no . .
N3 H14B 2.6315 no . .
N3 H32A 2.7105 no . .
N3 H32B 2.6917 no . .
C2 H14B 3.1051 no . .
C2 H32A 3.2943 no . .
C2 H32B 2.8566 no . .
C3 H13A 2.7086 no . .
C3 H13B 3.2629 no . .
C3 H14A 3.2327 no . .
C3 H14B 2.5110 no . .
C3 H31A 3.2503 no . .
C3 H31B 2.6848 no . .
C3 H32A 3.2044 no . .
C3 H32B 2.5968 no . .
C4 H13A 2.8809 no . .
C4 H14B 2.8556 no . .
C4 H31B 3.0610 no . .
C4 H32B 3.3003 no . .
C13 H15A 2.7886 no . .
C13 H15B 2.7403 no . .
C13 H31A 2.6077 no . .
C13 H31B 2.6984 no . .
C14 H16A 2.6576 no . .
C14 H16B 2.7573 no . .
C15 H13A 2.7054 no . .
C15 H13B 2.8040 no . .
C15 H17A 2.7684 no . .
C15 H17B 2.7410 no . .
C16 H14A 2.7301 no . .
C16 H14B 2.6793 no . .
C16 H18A 2.6923 no . .
C16 H18B 2.7300 no . .
C17 H15A 2.8066 no . .
C17 H15B 2.7107 no . .
C17 H19A 2.7431 no . .
C17 H19B 2.7679 no . .
C18 H16A 2.7256 no . .
C18 H16B 2.6975 no . .
C18 H20A 2.7314 no . .
C18 H20B 2.7174 no . .
C19 H17A 2.7415 no . .
C19 H17B 2.7780 no . .
C19 H21A 2.7418 no . .
C19 H21B 2.7692 no . .
C20 H18A 2.7385 no . .
C20 H18B 2.7132 no . .
C20 H22A 2.7240 no . .
C20 H22B 2.7232 no . .
C21 H19A 2.7647 no . .
C21 H19B 2.7508 no . .
C21 H23A 2.7515 no . .
C21 H23B 2.7733 no . .
C22 H20A 2.7143 no . .
C22 H20B 2.7417 no . .
C22 H24A 2.7448 no . .
C22 H24B 2.7446 no . .
C23 H21A 2.7650 no . .
C23 H21B 2.7641 no . .
C23 H25A 2.7297 no . .
C23 H25B 2.7438 no . .
C24 H22A 2.7406 no . .
C24 H22B 2.7625 no . .
C24 H26A 2.7357 no . .
C24 H26B 2.7334 no . .
C25 H23A 2.7372 no . .
C25 H23B 2.7369 no . .
C25 H27A 2.7258 no . .
C25 H27B 2.7564 no . .
C26 H24A 2.7270 no . .
C26 H24B 2.7410 no . .
C26 H28A 2.7269 no . .
C26 H28B 2.7420 no . .
C27 H25A 2.7378 no . .
C27 H25B 2.7355 no . .
C27 H29A 2.7349 no . .
C27 H29B 2.7458 no . .
C28 H26A 2.7195 no . .
C28 H26B 2.7505 no . .
C28 H30A 2.7940 no . .
C28 H30B 3.3718 no . .
C28 H30C 2.7103 no . .
C29 H27A 2.7283 no . .
C29 H27B 2.7435 no . .
C30 H28A 2.7227 no . .
C30 H28B 2.7339 no . .
C31 H13A 2.6985 no . .
C31 H13B 2.6248 no . .
C31 H33A 2.6916 no . .
C31 H33B 2.7384 no . .
C32 H34A 2.7553 no . .
C32 H34B 2.7048 no . .
C33 H31A 2.7222 no . .
C33 H31B 2.7028 no . .
C33 H35A 2.6868 no . .
C33 H35B 2.7435 no . .
C34 H32A 2.7028 no . .
C34 H32B 2.7495 no . .
C34 H36A 2.7717 no . .
C34 H36B 2.7581 no . .
C35 H33A 2.7503 no . .
C35 H33B 2.6992 no . .
C35 H37A 2.6982 no . .
C35 H37B 2.7311 no . .
C36 H34A 2.7385 no . .
C36 H34B 2.7932 no . .
C36 H38A 2.7627 no . .
C36 H38B 2.7646 no . .
C37 H35A 2.7237 no . .
C37 H35B 2.7094 no . .
C37 H39A 2.7348 no . .
C37 H39B 2.7194 no . .
C38 H36A 2.7439 no . .
C38 H36B 2.7758 no . .
C38 H40A 2.7513 no . .
C38 H40B 2.7433 no . .
C39 H37A 2.7239 no . .
C39 H37B 2.7222 no . .
C39 H41A 2.7302 no . .
C39 H41B 2.7271 no . .
C40 H38A 2.7616 no . .
C40 H38B 2.7466 no . .
C40 H42A 2.7457 no . .
C40 H42B 2.7315 no . .
C41 H39A 2.7266 no . .
C41 H39B 2.7345 no . .
C41 H43A 2.7351 no . .
C41 H43B 2.7313 no . .
C42 H40A 2.7403 no . .
C42 H40B 2.7435 no . .
C42 H44A 2.7392 no . .
C42 H44B 2.7283 no . .
C43 H41A 2.7269 no . .
C43 H41B 2.7409 no . .
C43 H45A 2.7386 no . .
C43 H45B 2.7374 no . .
C44 H42A 2.7335 no . .
C44 H42B 2.7298 no . .
C44 H46A 2.7498 no . .
C44 H46B 2.7280 no . .
C45 H43A 2.7457 no . .
C45 H43B 2.7347 no . .
C45 H47A 2.7323 no . .
C45 H47B 2.7306 no . .
C46 H44A 2.7360 no . .
C46 H44B 2.7347 no . .
C46 H48A 2.7696 no . .
C46 H48B 3.3768 no . .
C46 H48C 2.7407 no . .
C47 H45A 2.7418 no . .
C47 H45B 2.7201 no . .
C48 H46A 2.7283 no . .
C48 H46B 2.7265 no . .
H13A H14A 2.8428 no . .
H13A H14B 2.3959 no . .
H13A H15A 3.0037 no . .
H13A H15B 2.5112 no . .
H13A H31A 2.9272 no . .
H13A H31B 2.5580 no . .
H13B H14A 2.3138 no . .
H13B H14B 2.8424 no . .
H13B H15A 2.6693 no . .
H13B H15B 3.0814 no . .
H13B H31A 2.3808 no . .
H13B H31B 2.9530 no . .
H14A H15A 2.3554 no . .
H14A H15B 2.8628 no . .
H14A H16A 2.9328 no . .
H14A H16B 2.5871 no . .
H14B H15A 2.8625 no . .
H14B H15B 2.3961 no . .
H14B H16A 2.4262 no . .
H14B H16B 3.0077 no . .
H15A H16A 2.8577 no . .
H15A H16B 2.3330 no . .
H15A H17A 3.1331 no . .
H15A H17B 2.6249 no . .
H15B H16A 2.4119 no . .
H15B H16B 2.8583 no . .
H15B H17A 2.5512 no . .
H15B H17B 2.9418 no . .
H16A H17A 2.3582 no . .
H16A H17B 2.8581 no . .
H16A H18A 2.5100 no . .
H16A H18B 3.0289 no . .
H16B H17A 2.8581 no . .
H16B H17B 2.3808 no . .
H16B H18A 2.9273 no . .
H16B H18B 2.5204 no . .
H17A H18A 2.3856 no . .
H17A H18B 2.8588 no . .
H17A H19A 2.9894 no . .
H17A H19B 2.5770 no . .
H17B H18A 2.8586 no . .
H17B H18B 2.3555 no . .
H17B H19A 2.5897 no . .
H17B H19B 3.0847 no . .
H18A H19A 2.8571 no . .
H18A H19B 2.3586 no . .
H18A H20A 3.0238 no . .
H18A H20B 2.5384 no . .
H18B H19A 2.3787 no . .
H18B H19B 2.8570 no . .
H18B H20A 2.5264 no . .
H18B H20B 2.9629 no . .
H19A H20A 2.3611 no . .
H19A H20B 2.8556 no . .
H19A H21A 2.5724 no . .
H19A H21B 3.0662 no . .
H19B H20A 2.8556 no . .
H19B H20B 2.3727 no . .
H19B H21A 3.0019 no . .
H19B H21B 2.5867 no . .
H20A H21A 2.3775 no . .
H20A H21B 2.8547 no . .
H20A H22A 2.5193 no . .
H20A H22B 2.9721 no . .
H20B H21A 2.8546 no . .
H20B H21B 2.3549 no . .
H20B H22A 3.0163 no . .
H20B H22B 2.5477 no . .
H21A H22A 2.3578 no . .
H21A H22B 2.8481 no . .
H21A H23A 2.5735 no . .
H21A H23B 3.0559 no . .
H21B H22A 2.8481 no . .
H21B H22B 2.3585 no . .
H21B H23A 3.0203 no . .
H21B H23B 2.5958 no . .
H22A H23A 2.3806 no . .
H22A H23B 2.8584 no . .
H22A H24A 2.5507 no . .
H22A H24B 3.0012 no . .
H22B H23A 2.8585 no . .
H22B H23B 2.3622 no . .
H22B H24A 3.0360 no . .
H22B H24B 2.5740 no . .
H23A H24A 2.3471 no . .
H23A H24B 2.8384 no . .
H23A H25A 2.5454 no . .
H23A H25B 3.0220 no . .
H23B H24A 2.8384 no . .
H23B H24B 2.3472 no . .
H23B H25A 2.9994 no . .
H23B H25B 2.5603 no . .
H24A H25A 2.3559 no . .
H24A H25B 2.8406 no . .
H24A H26A 2.5427 no . .
H24A H26B 2.9945 no . .
H24B H25A 2.8405 no . .
H24B H25B 2.3437 no . .
H24B H26A 3.0202 no . .
H24B H26B 2.5552 no . .
H25A H26A 2.3466 no . .
H25A H26B 2.8388 no . .
H25A H27A 2.5393 no . .
H25A H27B 3.0379 no . .
H25B H26A 2.8388 no . .
H25B H26B 2.3484 no . .
H25B H27A 2.9860 no . .
H25B H27B 2.5699 no . .
H26A H27A 2.3708 no . .
H26A H27B 2.8470 no . .
H26A H28A 2.5236 no . .
H26A H28B 2.9943 no . .
H26B H27A 2.8471 no . .
H26B H27B 2.3447 no . .
H26B H28A 3.0194 no . .
H26B H28B 2.5730 no . .
H27A H28A 2.3575 no . .
H27A H28B 2.8419 no . .
H27A H29A 2.5410 no . .
H27A H29B 3.0098 no . .
H27B H28A 2.8420 no . .
H27B H28B 2.3448 no . .
H27B H29A 3.0163 no . .
H27B H29B 2.5691 no . .
H28A H29A 2.3634 no . .
H28A H29B 2.8485 no . .
H28A H30A 3.0801 no . .
H28A H30B 3.5836 no . .
H28A H30C 2.5181 no . .
H28B H29A 2.8485 no . .
H28B H29B 2.3541 no . .
H28B H30A 2.6216 no . .
H28B H30C 2.9684 no . .
H29A H30A 2.8452 no . .
H29A H30B 2.3060 no . .
H29A H30C 2.3911 no . .
H29B H30A 2.3233 no . .
H29B H30B 2.3721 no . .
H29B H30C 2.8470 no . .
H31A H32A 2.3591 no . .
H31A H32B 2.8560 no . .
H31A H33A 2.5097 no . .
H31A H33B 3.0375 no . .
H31B H32A 2.8562 no . .
H31B H32B 2.3750 no . .
H31B H33A 2.9352 no . .
H31B H33B 2.5391 no . .
H32A H33A 2.3814 no . .
H32A H33B 2.8522 no . .
H32A H34A 2.5487 no . .
H32A H34B 2.9290 no . .
H32B H33A 2.8521 no . .
H32B H33B 2.3438 no . .
H32B H34A 3.0791 no . .
H32B H34B 2.5444 no . .
H33A H34A 2.3549 no . .
H33A H34B 2.8626 no . .
H33A H35A 2.5267 no . .
H33A H35B 3.0713 no . .
H33B H34A 2.8626 no . .
H33B H34B 2.3957 no . .
H33B H35A 2.9049 no . .
H33B H35B 2.5323 no . .
H34A H35A 2.3897 no . .
H34A H35B 2.8550 no . .
H34A H36A 2.5722 no . .
H34A H36B 2.9925 no . .
H34B H35A 2.8546 no . .
H34B H35B 2.3441 no . .
H34B H36A 3.0993 no . .
H34B H36B 2.6164 no . .
H35A H36A 2.3639 no . .
H35A H36B 2.8581 no . .
H35A H37A 2.5096 no . .
H35A H37B 3.0186 no . .
H35B H36A 2.8578 no . .
H35B H36B 2.3756 no . .
H35B H37A 2.9454 no . .
H35B H37B 2.5294 no . .
H36A H37A 2.3743 no . .
H36A H37B 2.8506 no . .
H36A H38A 3.0163 no . .
H36A H38B 2.5728 no . .
H36B H37A 2.8504 no . .
H36B H37B 2.3476 no . .
H36B H38A 2.6050 no . .
H36B H38B 3.0688 no . .
H37A H38A 2.8604 no . .
H37A H38B 2.3720 no . .
H37A H39A 3.0048 no . .
H37A H39B 2.5226 no . .
H37B H38A 2.3731 no . .
H37B H38B 2.8606 no . .
H37B H39A 2.5372 no . .
H37B H39B 2.9785 no . .
H38A H39A 2.3693 no . .
H38A H39B 2.8630 no . .
H38A H40A 3.0452 no . .
H38A H40B 2.5749 no . .
H38B H39A 2.8631 no . .
H38B H39B 2.3816 no . .
H38B H40A 2.5672 no . .
H38B H40B 3.0096 no . .
H39A H40A 2.8545 no . .
H39A H40B 2.3686 no . .
H39A H41A 2.5386 no . .
H39A H41B 2.9930 no . .
H39B H40A 2.3623 no . .
H39B H40B 2.8545 no . .
H39B H41A 3.0100 no . .
H39B H41B 2.5438 no . .
H40A H41A 2.8520 no . .
H40A H41B 2.3638 no . .
H40A H42A 2.5627 no . .
H40A H42B 3.0013 no . .
H40B H41A 2.3613 no . .
H40B H41B 2.8521 no . .
H40B H42A 3.0284 no . .
H40B H42B 2.5510 no . .
H41A H42A 2.8504 no . .
H41A H42B 2.3667 no . .
H41A H43A 2.9995 no . .
H41A H43B 2.5389 no . .
H41B H42A 2.3550 no . .
H41B H42B 2.8503 no . .
H41B H43A 2.5579 no . .
H41B H43B 3.0156 no . .
H42A H43A 2.3537 no . .
H42A H43B 2.8458 no . .
H42A H44A 2.5540 no . .
H42A H44B 2.9999 no . .
H42B H43A 2.8458 no . .
H42B H43B 2.3568 no . .
H42B H44A 3.0114 no . .
H42B H44B 2.5384 no . .
H43A H44A 2.3596 no . .
H43A H44B 2.8534 no . .
H43A H45A 2.5614 no . .
H43A H45B 3.0207 no . .
H43B H44A 2.8533 no . .
H43B H44B 2.3692 no . .
H43B H45A 3.0053 no . .
H43B H45B 2.5483 no . .
H44A H45A 2.3566 no . .
H44A H45B 2.8473 no . .
H44A H46A 2.5644 no . .
H44A H46B 2.9945 no . .
H44B H45A 2.8474 no . .
H44B H45B 2.3577 no . .
H44B H46A 3.0265 no . .
H44B H46B 2.5396 no . .
H45A H46A 2.3567 no . .
H45A H46B 2.8544 no . .
H45A H47A 2.5596 no . .
H45A H47B 3.0222 no . .
H45B H46A 2.8545 no . .
H45B H46B 2.3748 no . .
H45B H47A 2.9910 no . .
H45B H47B 2.5345 no . .
H46A H47A 2.3529 no . .
H46A H47B 2.8448 no . .
H46A H48A 2.5842 no . .
H46A H48C 3.0035 no . .
H46B H47A 2.8448 no . .
H46B H47B 2.3543 no . .
H46B H48A 3.0453 no . .
H46B H48C 2.5508 no . .
H47A H48A 2.3706 no . .
H47A H48B 2.3771 no . .
H47A H48C 2.8694 no . .
H47B H48A 2.8687 no . .
H47B H48B 2.3545 no . .
H47B H48C 2.3937 no . .
F1 H31B 2.4561 no . 1_655
F1 H32B 2.8320 no . 1_655
F1 H33B 2.5122 no . 1_655
F1 H48B 3.4542 no . 2_556
F1 H48C 3.1648 no . 2_556
F2 H14A 2.7228 no . 1_455
F2 H14B 2.8189 no . 1_455
F2 H16A 3.5880 no . 1_455
F4 H14B 2.5885 no . 2_765
F4 H16A 2.8157 no . 2_765
F5 H13A 3.5560 no . 2_765
F5 H14B 2.8995 no . 2_765
F5 H15B 2.5933 no . 2_765
F5 H16A 2.9407 no . 2_765
F5 H16A 3.0492 no . 2_865
F5 H16B 3.1367 no . 2_865
F5 H17A 3.4430 no . 2_765
F5 H18A 3.1940 no . 2_865
F5 H18B 3.4129 no . 2_865
F6 H16A 2.9928 no . 2_865
F6 H18A 2.6542 no . 2_865
F6 H29A 3.5157 no . 1_456
F6 H29B 2.7616 no . 1_456
F6 H30A 3.3948 no . 1_456
F6 H30B 2.6372 no . 1_456
F7 H29A 3.0400 no . 1_456
F7 H29B 3.5094 no . 1_456
F7 H30B 3.2854 no . 1_456
F7 H48A 3.0217 no . 2_656
F7 H48B 2.9765 no . 2_556
N1 H48A 3.1375 no . 2_556
N1 H48B 2.7532 no . 2_556
N1 H48C 3.5572 no . 2_556
N3 H13B 3.1771 no . 2_755
N3 H31A 3.4851 no . 2_755
C1 H48A 3.4724 no . 2_556
C1 H48B 3.5616 no . 2_556
C2 H31B 3.5239 no . 1_655
C7 H30B 3.4916 no . 1_356
C8 H14B 3.5051 no . 2_765
C8 H16A 3.5063 no . 2_765
C8 H30B 3.3137 no . 1_356
C9 H16A 3.5625 no . 2_765
C9 H30B 3.1620 no . 1_356
C10 H29B 3.5307 no . 1_456
C10 H30B 3.1079 no . 1_356
C11 H30B 3.2519 no . 1_356
C11 H48B 3.4305 no . 2_556
C12 H30B 3.4362 no . 1_356
C12 H48A 3.5844 no . 2_556
C12 H48B 3.3216 no . 2_556
C13 H14A 3.5936 no . 1_455
C13 H31A 3.0873 no . 2_755
C13 H33A 3.3161 no . 2_655
C14 H13A 3.5873 no . 1_655
C14 H31A 3.1012 no . 2_755
C14 H33A 3.3127 no . 2_755
C15 H32A 3.4221 no . 2_755
C15 H33A 3.0483 no . 2_755
C15 H34A 3.4330 no . 2_755
C15 H35A 3.2576 no . 2_655
C16 H15B 3.5920 no . 1_655
C16 H33A 3.1538 no . 2_755
C16 H34A 3.5754 no . 2_755
C16 H35A 3.3890 no . 2_755
C17 H18B 3.5682 no . 1_455
C17 H34A 3.4959 no . 2_755
C17 H35A 3.2746 no . 2_755
C17 H36A 3.5034 no . 2_755
C17 H37A 3.2848 no . 2_655
C18 H17A 3.5599 no . 1_655
C18 H35A 3.3512 no . 2_755
C18 H37A 3.4775 no . 2_755
C19 H20A 3.5474 no . 1_455
C19 H36A 3.5994 no . 2_755
C19 H37A 3.4082 no . 2_755
C19 H38B 3.5929 no . 2_755
C19 H39B 3.3316 no . 2_655
C20 H19B 3.5428 no . 1_655
C20 H30A 3.5600 no . 3_64
C20 H37A 3.4811 no . 2_755
C20 H39B 3.5266 no . 2_755
C21 H22A 3.5350 no . 1_455
C21 H39B 3.4665 no . 2_755
C21 H41B 3.4044 no . 2_655
C22 H21B 3.5330 no . 1_655
C22 H26B 3.5692 no . 2_964
C22 H27B 3.5921 no . 2_964
C22 H28B 3.5153 no . 3_64
C22 H39B 3.5235 no . 2_755
C22 H41B 3.5489 no . 2_755
C23 H24A 3.5365 no . 1_455
C23 H26A 3.5825 no . 1_455
C23 H26B 3.5256 no . 2_964
C23 H41B 3.4653 no . 2_755
C23 H43A 3.5060 no . 2_655
C24 H23B 3.5360 no . 1_655
C24 H24B 3.5252 no . 2_964
C24 H26B 3.5226 no . 3_64
C24 H41B 3.5196 no . 2_755
C24 H43A 3.5539 no . 2_755
C25 H24B 3.4902 no . 2_964
C25 H26A 3.5346 no . 1_455
C25 H28A 3.5484 no . 1_455
C25 H43A 3.4471 no . 2_755
C26 H22B 3.5384 no . 2_964
C26 H23B 3.5777 no . 1_655
C26 H24B 3.5327 no . 3_64
C26 H25B 3.5341 no . 1_655
C26 H43A 3.5016 no . 2_755
C26 H45A 3.5691 no . 2_755
C27 H22B 3.4903 no . 2_964
C27 H28A 3.5264 no . 1_455
C27 H30C 3.4570 no . 1_455
C27 H45A 3.4361 no . 2_755
C28 H22B 3.5497 no . 3_64
C28 H25B 3.5484 no . 1_655
C28 H27B 3.5311 no . 1_655
C28 H45A 3.4642 no . 2_755
C28 H47A 3.5834 no . 2_755
C29 H30C 3.4978 no . 1_455
C29 H47A 3.3950 no . 2_755
C30 H20B 3.5541 no . 3_64
C30 H27B 3.4967 no . 1_655
C30 H29B 3.5152 no . 1_655
C30 H47A 3.4295 no . 2_755
C31 H13B 3.0850 no . 2_755
C31 H14A 3.3193 no . 2_755
C31 H31A 3.3741 no . 2_655
C32 H13B 3.4001 no . 2_755
C32 H15A 3.1530 no . 2_755
C33 H13A 3.5271 no . 2_655
C33 H13B 3.4111 no . 2_655
C33 H14A 3.5266 no . 2_755
C33 H15A 3.0204 no . 2_755
C33 H16B 3.3514 no . 2_755
C34 H15A 3.2221 no . 2_755
C34 H16B 3.5649 no . 2_755
C34 H17B 3.3478 no . 2_755
C34 H46B 3.5858 no . 2_556
C34 H48C 3.4131 no . 2_456
C35 H15A 3.3772 no . 2_655
C35 H15B 3.5865 no . 2_655
C35 H16B 3.5226 no . 2_755
C35 H17B 3.2586 no . 2_755
C35 H18B 3.4852 no . 2_755
C35 H34A 3.5895 no . 1_455
C35 H48C 3.4750 no . 2_456
C36 H17B 3.3604 no . 2_755
C36 H19A 3.4953 no . 2_755
C36 H37B 3.5828 no . 1_655
C36 H44B 3.4278 no . 2_556
C36 H46B 3.4767 no . 2_456
C36 H47B 3.4155 no . 2_456
C37 H17B 3.3298 no . 2_655
C37 H18B 3.5800 no . 2_755
C37 H19A 3.4071 no . 2_755
C37 H20A 3.5925 no . 2_755
C37 H36A 3.5732 no . 1_455
C37 H46B 3.4806 no . 2_456
C38 H19A 3.4733 no . 2_755
C38 H21A 3.5845 no . 2_755
C38 H39A 3.5493 no . 1_655
C38 H42B 3.3362 no . 2_556
C38 H44B 3.5198 no . 2_456
C38 H45B 3.4850 no . 2_456
C39 H19A 3.3419 no . 2_655
C39 H21A 3.4878 no . 2_755
C39 H38B 3.5442 no . 1_455
C39 H44B 3.5036 no . 2_456
C40 H21A 3.5449 no . 2_755
C40 H40B 3.3298 no . 2_556
C40 H41A 3.5511 no . 1_655
C40 H42B 3.5509 no . 2_456
C40 H43B 3.5485 no . 2_456
C41 H21A 3.3939 no . 2_655
C41 H23A 3.4982 no . 2_755
C41 H40A 3.5497 no . 1_455
C41 H42B 3.5251 no . 2_456
C42 H23A 3.5662 no . 2_755
C42 H25A 3.5908 no . 2_755
C42 H38A 3.3651 no . 2_556
C42 H40B 3.5353 no . 2_456
C42 H41A 3.5841 no . 2_456
C42 H43B 3.5518 no . 1_655
C43 H23A 3.4862 no . 2_655
C43 H25A 3.4833 no . 2_755
C43 H40B 3.4896 no . 2_456
C43 H42A 3.5531 no . 1_455
C44 H25A 3.5837 no . 2_755
C44 H27A 3.5996 no . 2_755
C44 H36B 3.4910 no . 2_556
C44 H38A 3.4775 no . 2_456
C44 H39A 3.5732 no . 2_456
C44 H45B 3.5507 no . 1_655
C45 H27A 3.4915 no . 2_755
C45 H36B 3.5819 no . 2_456
C45 H38A 3.4124 no . 2_456
C45 H44A 3.5512 no . 1_455
C46 H29A 3.5317 no . 2_755
C46 H36B 3.3917 no . 2_456
C46 H37B 3.5693 no . 2_456
C46 H47B 3.5503 no . 1_655
C47 H29A 3.4301 no . 2_755
C47 H34B 3.5403 no . 2_456
C47 H36B 3.2986 no . 2_456
C47 H46A 3.5517 no . 1_455
C48 H34B 3.2691 no . 2_456
H13A F5 3.5560 no . 2_765
H13A C14 3.5873 no . 1_455
H13A C33 3.5271 no . 2_655
H13A H14A 2.6730 no . 1_455
H13A H16B 3.0245 no . 1_455
H13A H31A 3.2484 no . 2_655
H13A H33A 2.7309 no . 2_655
H13A H33B 3.4641 no . 2_655
H13B N3 3.1771 no . 2_755
H13B C31 3.0850 no . 2_755
H13B C32 3.4001 no . 2_755
H13B C33 3.4111 no . 2_655
H13B H13B 3.1681 no . 2_755
H13B H31A 3.3861 no . 2_655
H13B H31A 2.5172 no . 2_755
H13B H31B 3.1767 no . 2_655
H13B H32A 2.8246 no . 2_755
H13B H33A 3.0034 no . 2_655
H13B H33B 2.9174 no . 2_655
H14A F2 2.7228 no . 1_655
H14A C13 3.5936 no . 1_655
H14A C31 3.3193 no . 2_755
H14A C33 3.5266 no . 2_755
H14A H13A 2.6730 no . 1_655
H14A H31A 2.4188 no . 2_755
H14A H31B 3.0231 no . 1_655
H14A H32A 3.4342 no . 2_755
H14A H33A 2.6963 no . 2_755
H14B F2 2.8189 no . 1_655
H14B F4 2.5885 no . 2_765
H14B F5 2.8995 no . 2_765
H14B C8 3.5051 no . 2_765
H15A C32 3.1530 no . 2_755
H15A C33 3.0204 no . 2_755
H15A C34 3.2221 no . 2_755
H15A C35 3.3772 no . 2_655
H15A H31A 3.4055 no . 2_755
H15A H32A 2.5390 no . 2_755
H15A H33A 3.4348 no . 2_655
H15A H33A 2.5141 no . 2_755
H15A H33B 3.2937 no . 2_655
H15A H34A 2.5849 no . 2_755
H15A H35A 2.8747 no . 2_655
H15A H35B 2.9588 no . 2_655
H15B F5 2.5933 no . 2_765
H15B C16 3.5920 no . 1_455
H15B C35 3.5865 no . 2_655
H15B H16B 2.6671 no . 1_455
H15B H18B 3.0502 no . 1_455
H15B H33A 3.2743 no . 2_655
H15B H35A 2.7321 no . 2_655
H16A F2 3.5880 no . 1_655
H16A F4 2.8157 no . 2_765
H16A F5 2.9407 no . 2_765
H16A F5 3.0492 no . 2_865
H16A F6 2.9928 no . 2_865
H16A C8 3.5063 no . 2_765
H16A C9 3.5625 no . 2_765
H16B F5 3.1367 no . 2_865
H16B C33 3.3514 no . 2_755
H16B C34 3.5649 no . 2_755
H16B C35 3.5226 no . 2_755
H16B H13A 3.0245 no . 1_655
H16B H15B 2.6671 no . 1_655
H16B H33A 2.4767 no . 2_755
H16B H34A 3.3346 no . 2_755
H16B H35A 2.7086 no . 2_755
H17A F5 3.4430 no . 2_765
H17A C18 3.5599 no . 1_455
H17A H18B 2.6786 no . 1_455
H17A H20A 2.9933 no . 1_455
H17A H30A 3.4709 no . 2_964
H17A H35A 3.4963 no . 2_655
H17A H37A 2.9234 no . 2_655
H17B C34 3.3478 no . 2_755
H17B C35 3.2586 no . 2_755
H17B C36 3.3604 no . 2_755
H17B C37 3.3298 no . 2_655
H17B H34A 2.6722 no . 2_755
H17B H35A 3.3855 no . 2_655
H17B H35A 2.8066 no . 2_755
H17B H35B 3.5357 no . 2_655
H17B H36A 2.6594 no . 2_755
H17B H37A 2.7263 no . 2_655
H17B H37B 3.0119 no . 2_655
H18A F5 3.1940 no . 2_865
H18A F6 2.6542 no . 2_865
H18A H29B 3.1305 no . 2_964
H18A H30A 3.2660 no . 2_964
H18B F5 3.4129 no . 2_865
H18B C17 3.5682 no . 1_655
H18B C35 3.4852 no . 2_755
H18B C37 3.5800 no . 2_755
H18B H15B 3.0502 no . 1_655
H18B H17A 2.6786 no . 1_655
H18B H35A 2.6355 no . 2_755
H18B H36A 3.3406 no . 2_755
H18B H37A 2.7658 no . 2_755
H19A C36 3.4953 no . 2_755
H19A C37 3.4071 no . 2_755
H19A C38 3.4733 no . 2_755
H19A C39 3.3419 no . 2_655
H19A H36A 2.7932 no . 2_755
H19A H37A 3.4551 no . 2_655
H19A H37A 2.9524 no . 2_755
H19A H38B 2.7539 no . 2_755
H19A H39A 3.0789 no . 2_655
H19A H39B 2.6854 no . 2_655
H19B C20 3.5428 no . 1_455
H19B H20A 2.6995 no . 1_455
H19B H22A 2.9170 no . 1_455
H19B H28B 3.3076 no . 2_964
H19B H30A 3.0860 no . 2_964
H19B H39B 3.0575 no . 2_655
H20A C19 3.5474 no . 1_655
H20A C37 3.5925 no . 2_755
H20A H17A 2.9933 no . 1_655
H20A H19B 2.6995 no . 1_655
H20A H30A 3.3924 no . 3_64
H20A H37A 2.7545 no . 2_755
H20A H38B 3.3938 no . 2_755
H20A H39B 2.8048 no . 2_755
H20B C30 3.5541 no . 3_64
H20B H27B 3.0368 no . 2_964
H20B H28B 3.1736 no . 2_964
H20B H29B 2.8390 no . 2_964
H20B H30A 2.8107 no . 3_64
H20B H30C 3.4209 no . 3_64
H21A C38 3.5845 no . 2_755
H21A C39 3.4878 no . 2_755
H21A C40 3.5449 no . 2_755
H21A C41 3.3939 no . 2_655
H21A H22A 3.5527 no . 1_455
H21A H38B 2.8777 no . 2_755
H21A H39B 3.5277 no . 2_655
H21A H39B 3.0182 no . 2_755
H21A H40A 2.8163 no . 2_755
H21A H41A 3.1637 no . 2_655
H21A H41B 2.7050 no . 2_655
H21B C22 3.5330 no . 1_455
H21B H22A 2.7293 no . 1_455
H21B H22B 3.5508 no . 1_455
H21B H24A 2.8684 no . 1_455
H21B H26B 3.1428 no . 2_964
H21B H27B 3.4902 no . 2_964
H21B H28B 2.8952 no . 2_964
H21B H41B 3.1857 no . 2_655
H22A C21 3.5350 no . 1_655
H22A H19B 2.9170 no . 1_655
H22A H21A 3.5527 no . 1_655
H22A H21B 2.7293 no . 1_655
H22A H28B 3.3507 no . 3_64
H22A H39B 2.7877 no . 2_755
H22A H40A 3.4101 no . 2_755
H22A H41B 2.8337 no . 2_755
H22B C26 3.5384 no . 2_964
H22B C27 3.4903 no . 2_964
H22B C28 3.5497 no . 3_64
H22B H21B 3.5508 no . 1_655
H22B H25B 3.0383 no . 2_964
H22B H26B 3.0688 no . 2_964
H22B H27B 2.7230 no . 2_964
H22B H28A 3.4321 no . 3_64
H22B H28B 2.7678 no . 3_64
H23A C41 3.4982 no . 2_755
H23A C42 3.5662 no . 2_755
H23A C43 3.4862 no . 2_655
H23A H24A 3.5147 no . 1_455
H23A H26A 3.5525 no . 1_455
H23A H40A 2.9015 no . 2_755
H23A H41B 3.0119 no . 2_755
H23A H42A 2.8426 no . 2_755
H23A H43A 2.7785 no . 2_655
H23A H43B 3.2727 no . 2_655
H23B C24 3.5360 no . 1_455
H23B C26 3.5777 no . 1_455
H23B H24A 2.7628 no . 1_455
H23B H24B 3.5143 no . 1_455
H23B H24B 3.0517 no . 2_964
H23B H25B 3.4680 no . 2_964
H23B H26A 2.8300 no . 1_455
H23B H26B 3.5378 no . 1_455
H23B H26B 2.7783 no . 2_964
H23B H43A 3.3121 no . 2_655
H24A C23 3.5365 no . 1_655
H24A H21B 2.8684 no . 1_655
H24A H23A 3.5147 no . 1_655
H24A H23B 2.7628 no . 1_655
H24A H26B 3.3564 no . 3_64
H24A H41B 2.7847 no . 2_755
H24A H42A 3.4241 no . 2_755
H24A H43A 2.8467 no . 2_755
H24B C24 3.5252 no . 2_964
H24B C25 3.4902 no . 2_964
H24B C26 3.5327 no . 3_64
H24B H23B 3.5143 no . 1_655
H24B H23B 3.0517 no . 2_964
H24B H24B 3.0403 no . 2_964
H24B H25B 2.7404 no . 2_964
H24B H26A 3.3804 no . 3_64
H24B H26B 2.7759 no . 3_64
H24B H28B 3.5945 no . 3_64
H25A C42 3.5908 no . 2_755
H25A C43 3.4833 no . 2_755
H25A C44 3.5837 no . 2_755
H25A H26A 3.4870 no . 1_455
H25A H28A 3.4853 no . 1_455
H25A H42A 2.8897 no . 2_755
H25A H43A 2.9790 no . 2_755
H25A H44A 2.8785 no . 2_755
H25A H45A 2.8907 no . 2_655
H25A H45B 3.4043 no . 2_655
H25B C26 3.5341 no . 1_455
H25B C28 3.5484 no . 1_455
H25B H22B 3.0383 no . 2_964
H25B H23B 3.4680 no . 2_964
H25B H24B 2.7404 no . 2_964
H25B H26A 2.7808 no . 1_455
H25B H26B 3.4853 no . 1_455
H25B H28A 2.8122 no . 1_455
H25B H28B 3.4812 no . 1_455
H25B H45A 3.4507 no . 2_655
H26A C23 3.5825 no . 1_655
H26A C25 3.5346 no . 1_655
H26A H23A 3.5525 no . 1_655
H26A H23B 2.8300 no . 1_655
H26A H24B 3.3804 no . 3_64
H26A H25A 3.4870 no . 1_655
H26A H25B 2.7808 no . 1_655
H26A H43A 2.7744 no . 2_755
H26A H44A 3.4811 no . 2_755
H26A H45A 2.8772 no . 2_755
H26B C22 3.5692 no . 2_964
H26B C23 3.5256 no . 2_964
H26B C24 3.5226 no . 3_64
H26B H21B 3.1428 no . 2_964
H26B H22B 3.0688 no . 2_964
H26B H23B 3.5378 no . 1_655
H26B H23B 2.7783 no . 2_964
H26B H24A 3.3564 no . 3_64
H26B H24B 2.7759 no . 3_64
H26B H25B 3.4853 no . 1_655
H26B H26B 3.5786 no . 3_64
H27A C44 3.5996 no . 2_755
H27A C45 3.4915 no . 2_755
H27A H28A 3.4259 no . 1_455
H27A H30C 3.3643 no . 1_455
H27A H44A 2.9073 no . 2_755
H27A H45A 2.9695 no . 2_755
H27A H46A 2.9258 no . 2_755
H27A H47A 2.9853 no . 2_655
H27A H47B 3.5512 no . 2_655
H27B C22 3.5921 no . 2_964
H27B C28 3.5311 no . 1_455
H27B C30 3.4967 no . 1_455
H27B H20B 3.0368 no . 2_964
H27B H21B 3.4902 no . 2_964
H27B H22B 2.7230 no . 2_964
H27B H28A 2.8161 no . 1_455
H27B H28B 3.4381 no . 1_455
H27B H30A 3.5115 no . 1_455
H27B H30C 2.7409 no . 1_455
H28A C25 3.5484 no . 1_655
H28A C27 3.5264 no . 1_655
H28A H22B 3.4321 no . 3_64
H28A H25A 3.4853 no . 1_655
H28A H25B 2.8122 no . 1_655
H28A H27A 3.4259 no . 1_655
H28A H27B 2.8161 no . 1_655
H28A H45A 2.7396 no . 2_755
H28A H46A 3.5136 no . 2_755
H28A H47A 2.9162 no . 2_755
H28B C22 3.5153 no . 3_64
H28B H19B 3.3076 no . 2_964
H28B H20B 3.1736 no . 2_964
H28B H21B 2.8952 no . 2_964
H28B H22A 3.3507 no . 3_64
H28B H22B 2.7678 no . 3_64
H28B H24B 3.5945 no . 3_64
H28B H25B 3.4812 no . 1_655
H28B H27B 3.4381 no . 1_655
H29A F6 3.5157 no . 1_654
H29A F7 3.0400 no . 1_654
H29A C46 3.5317 no . 2_755
H29A C47 3.4301 no . 2_755
H29A H30C 3.4132 no . 1_455
H29A H46A 2.8496 no . 2_755
H29A H47A 2.8953 no . 2_755
H29A H48A 2.9345 no . 2_755
H29B F6 2.7616 no . 1_654
H29B F7 3.5094 no . 1_654
H29B C10 3.5307 no . 1_654
H29B C30 3.5152 no . 1_455
H29B H18A 3.1305 no . 2_964
H29B H20B 2.8390 no . 2_964
H29B H30A 3.4764 no . 1_455
H29B H30C 2.7915 no . 1_455
H30A F6 3.3948 no . 1_654
H30A C20 3.5600 no . 3_64
H30A H17A 3.4709 no . 2_964
H30A H18A 3.2660 no . 2_964
H30A H19B 3.0860 no . 2_964
H30A H20A 3.3924 no . 3_64
H30A H20B 2.8107 no . 3_64
H30A H27B 3.5115 no . 1_655
H30A H29B 3.4764 no . 1_655
H30B F6 2.6372 no . 1_654
H30B F7 3.2854 no . 1_654
H30B C7 3.4916 no . 1_754
H30B C8 3.3137 no . 1_754
H30B C9 3.1620 no . 1_754
H30B C10 3.1079 no . 1_754
H30B C11 3.2519 no . 1_754
H30B C12 3.4362 no . 1_754
H30B H48A 3.5443 no . 2_755
H30C C27 3.4570 no . 1_655
H30C C29 3.4978 no . 1_655
H30C H20B 3.4209 no . 3_64
H30C H27A 3.3643 no . 1_655
H30C H27B 2.7409 no . 1_655
H30C H29A 3.4132 no . 1_655
H30C H29B 2.7915 no . 1_655
H30C H47A 2.7698 no . 2_755
H31A N3 3.4851 no . 2_755
H31A C13 3.0873 no . 2_755
H31A C14 3.1012 no . 2_755
H31A C31 3.3741 no . 2_655
H31A H13A 3.2484 no . 2_655
H31A H13B 3.3861 no . 2_655
H31A H13B 2.5172 no . 2_755
H31A H14A 2.4188 no . 2_755
H31A H15A 3.4055 no . 2_755
H31A H31A 2.9946 no . 2_655
H31A H31B 2.8447 no . 2_655
H31B F1 2.4561 no . 1_455
H31B C2 3.5239 no . 1_455
H31B H13B 3.1767 no . 2_655
H31B H14A 3.0231 no . 1_455
H31B H31A 2.8447 no . 2_655
H31B H31B 3.5104 no . 2_655
H32A C15 3.4221 no . 2_755
H32A H13B 2.8246 no . 2_755
H32A H14A 3.4342 no . 2_755
H32A H15A 2.5390 no . 2_755
H32A H33B 2.6880 no . 1_655
H32A H35B 3.2027 no . 1_655
H32A H48C 3.3070 no . 2_556
H32B F1 2.8320 no . 1_455
H32B H48C 3.3268 no . 2_556
H33A C13 3.3161 no . 2_655
H33A C14 3.3127 no . 2_755
H33A C15 3.0483 no . 2_755
H33A C16 3.1538 no . 2_755
H33A H13A 2.7309 no . 2_655
H33A H13B 3.0034 no . 2_655
H33A H14A 2.6963 no . 2_755
H33A H15A 3.4348 no . 2_655
H33A H15A 2.5141 no . 2_755
H33A H15B 3.2743 no . 2_655
H33A H16B 2.4767 no . 2_755
H33B F1 2.5122 no . 1_455
H33B H13A 3.4641 no . 2_655
H33B H13B 2.9174 no . 2_655
H33B H15A 3.2937 no . 2_655
H33B H32A 2.6880 no . 1_455
H33B H48C 3.1682 no . 2_456
H34A C15 3.4330 no . 2_755
H34A C16 3.5754 no . 2_755
H34A C17 3.4959 no . 2_755
H34A C35 3.5895 no . 1_655
H34A H15A 2.5849 no . 2_755
H34A H16B 3.3346 no . 2_755
H34A H17B 2.6722 no . 2_755
H34A H35B 2.6987 no . 1_655
H34A H37B 3.1533 no . 1_655
H34A H46B 3.2215 no . 2_556
H34B C47 3.5403 no . 2_456
H34B C48 3.2691 no . 2_456
H34B H46A 3.4825 no . 2_556
H34B H46B 3.0398 no . 2_556
H34B H47B 2.9017 no . 2_456
H34B H48B 3.1013 no . 2_456
H34B H48C 2.8182 no . 2_456
H34B H48C 3.4899 no . 2_556
H35A C15 3.2576 no . 2_655
H35A C16 3.3890 no . 2_755
H35A C17 3.2746 no . 2_755
H35A C18 3.3512 no . 2_755
H35A H15A 2.8747 no . 2_655
H35A H15B 2.7321 no . 2_655
H35A H16B 2.7086 no . 2_755
H35A H17A 3.4963 no . 2_655
H35A H17B 3.3855 no . 2_655
H35A H17B 2.8066 no . 2_755
H35A H18B 2.6355 no . 2_755
H35B H15A 2.9588 no . 2_655
H35B H17B 3.5357 no . 2_655
H35B H32A 3.2027 no . 1_455
H35B H34A 2.6987 no . 1_455
H35B H46B 3.0130 no . 2_456
H35B H47B 3.4520 no . 2_456
H35B H48C 2.7971 no . 2_456
H36A C17 3.5034 no . 2_755
H36A C19 3.5994 no . 2_755
H36A C37 3.5732 no . 1_655
H36A H17B 2.6594 no . 2_755
H36A H18B 3.3406 no . 2_755
H36A H19A 2.7932 no . 2_755
H36A H37B 2.7186 no . 1_655
H36A H39A 3.0736 no . 1_655
H36A H44B 3.1446 no . 2_556
H36B C44 3.4910 no . 2_556
H36B C45 3.5819 no . 2_456
H36B C46 3.3917 no . 2_456
H36B C47 3.2986 no . 2_456
H36B H44A 3.2636 no . 2_556
H36B H44B 2.8086 no . 2_556
H36B H45B 2.8941 no . 2_456
H36B H46B 2.9718 no . 2_456
H36B H46B 3.3476 no . 2_556
H36B H47B 2.5283 no . 2_456
H37A C17 3.2848 no . 2_655
H37A C18 3.4775 no . 2_755
H37A C19 3.4082 no . 2_755
H37A C20 3.4811 no . 2_755
H37A H17A 2.9234 no . 2_655
H37A H17B 2.7263 no . 2_655
H37A H18B 2.7658 no . 2_755
H37A H19A 3.4551 no . 2_655
H37A H19A 2.9524 no . 2_755
H37A H20A 2.7545 no . 2_755
H37B C36 3.5828 no . 1_455
H37B C46 3.5693 no . 2_456
H37B H17B 3.0119 no . 2_655
H37B H34A 3.1533 no . 1_455
H37B H36A 2.7186 no . 1_455
H37B H44B 2.9473 no . 2_456
H37B H45B 3.3496 no . 2_456
H37B H46B 2.7448 no . 2_456
H38A C42 3.3651 no . 2_556
H38A C44 3.4775 no . 2_456
H38A C45 3.4124 no . 2_456
H38A H39A 3.5997 no . 1_655
H38A H42A 3.1540 no . 2_556
H38A H42B 2.6746 no . 2_556
H38A H43B 2.9017 no . 2_456
H38A H44B 3.0591 no . 2_456
H38A H44B 3.2994 no . 2_556
H38A H45B 2.6377 no . 2_456
H38B C19 3.5929 no . 2_755
H38B C39 3.5442 no . 1_655
H38B H19A 2.7539 no . 2_755
H38B H20A 3.3938 no . 2_755
H38B H21A 2.8777 no . 2_755
H38B H39A 2.7061 no . 1_655
H38B H39B 3.5861 no . 1_655
H38B H41A 3.0056 no . 1_655
H38B H42B 3.0995 no . 2_556
H39A C38 3.5493 no . 1_455
H39A C44 3.5732 no . 2_456
H39A H19A 3.0789 no . 2_655
H39A H36A 3.0736 no . 1_455
H39A H38A 3.5997 no . 1_455
H39A H38B 2.7061 no . 1_455
H39A H42B 2.9408 no . 2_456
H39A H43B 3.3393 no . 2_456
H39A H44B 2.7488 no . 2_456
H39B C19 3.3316 no . 2_655
H39B C20 3.5266 no . 2_755
H39B C21 3.4665 no . 2_755
H39B C22 3.5235 no . 2_755
H39B H19A 2.6854 no . 2_655
H39B H19B 3.0575 no . 2_655
H39B H20A 2.8048 no . 2_755
H39B H21A 3.5277 no . 2_655
H39B H21A 3.0182 no . 2_755
H39B H22A 2.7877 no . 2_755
H39B H38B 3.5861 no . 1_455
H40A C41 3.5497 no . 1_655
H40A H21A 2.8163 no . 2_755
H40A H22A 3.4101 no . 2_755
H40A H23A 2.9015 no . 2_755
H40A H40B 3.1138 no . 2_556
H40A H41A 2.7262 no . 1_655
H40A H41B 3.5728 no . 1_655
H40A H43B 2.9849 no . 1_655
H40B C40 3.3298 no . 2_556
H40B C42 3.5353 no . 2_456
H40B C43 3.4896 no . 2_456
H40B H40A 3.1138 no . 2_556
H40B H40B 2.6463 no . 2_556
H40B H41A 3.5760 no . 1_655
H40B H41A 2.9265 no . 2_456
H40B H42B 3.1088 no . 2_456
H40B H42B 3.3040 no . 2_556
H40B H43B 2.7179 no . 2_456
H41A C40 3.5511 no . 1_455
H41A C42 3.5841 no . 2_456
H41A H21A 3.1637 no . 2_655
H41A H38B 3.0056 no . 1_455
H41A H40A 2.7262 no . 1_455
H41A H40B 3.5760 no . 1_455
H41A H40B 2.9265 no . 2_456
H41A H41A 3.3452 no . 2_456
H41A H42B 2.7607 no . 2_456
H41B C21 3.4044 no . 2_655
H41B C22 3.5489 no . 2_755
H41B C23 3.4653 no . 2_755
H41B C24 3.5196 no . 2_755
H41B H21A 2.7050 no . 2_655
H41B H21B 3.1857 no . 2_655
H41B H22A 2.8337 no . 2_755
H41B H23A 3.0119 no . 2_755
H41B H24A 2.7847 no . 2_755
H41B H40A 3.5728 no . 1_455
H42A C43 3.5531 no . 1_655
H42A H23A 2.8426 no . 2_755
H42A H24A 3.4241 no . 2_755
H42A H25A 2.8897 no . 2_755
H42A H38A 3.1540 no . 2_556
H42A H43A 3.5526 no . 1_655
H42A H43B 2.7458 no . 1_655
H42A H45B 2.9884 no . 1_655
H42B C38 3.3362 no . 2_556
H42B C40 3.5509 no . 2_456
H42B C41 3.5251 no . 2_456
H42B H38A 2.6746 no . 2_556
H42B H38B 3.0995 no . 2_556
H42B H39A 2.9408 no . 2_456
H42B H40B 3.1088 no . 2_456
H42B H40B 3.3040 no . 2_556
H42B H41A 2.7607 no . 2_456
H42B H43B 3.5494 no . 1_655
H43A C23 3.5060 no . 2_655
H43A C24 3.5539 no . 2_755
H43A C25 3.4471 no . 2_755
H43A C26 3.5016 no . 2_755
H43A H23A 2.7785 no . 2_655
H43A H23B 3.3121 no . 2_655
H43A H24A 2.8467 no . 2_755
H43A H25A 2.9790 no . 2_755
H43A H26A 2.7744 no . 2_755
H43A H42A 3.5526 no . 1_455
H43B C40 3.5485 no . 2_456
H43B C42 3.5518 no . 1_455
H43B H23A 3.2727 no . 2_655
H43B H38A 2.9017 no . 2_456
H43B H39A 3.3393 no . 2_456
H43B H40A 2.9849 no . 1_455
H43B H40B 2.7179 no . 2_456
H43B H42A 2.7458 no . 1_455
H43B H42B 3.5494 no . 1_455
H44A C45 3.5512 no . 1_655
H44A H25A 2.8785 no . 2_755
H44A H26A 3.4811 no . 2_755
H44A H27A 2.9073 no . 2_755
H44A H36B 3.2636 no . 2_556
H44A H45A 3.5316 no . 1_655
H44A H45B 2.7556 no . 1_655
H44A H47B 2.9860 no . 1_655
H44B C36 3.4278 no . 2_556
H44B C38 3.5198 no . 2_456
H44B C39 3.5036 no . 2_456
H44B H36A 3.1446 no . 2_556
H44B H36B 2.8086 no . 2_556
H44B H37B 2.9473 no . 2_456
H44B H38A 3.0591 no . 2_456
H44B H38A 3.2994 no . 2_556
H44B H39A 2.7488 no . 2_456
H44B H45B 3.5304 no . 1_655
H45A C26 3.5691 no . 2_755
H45A C27 3.4361 no . 2_755
H45A C28 3.4642 no . 2_755
H45A H25A 2.8907 no . 2_655
H45A H25B 3.4507 no . 2_655
H45A H26A 2.8772 no . 2_755
H45A H27A 2.9695 no . 2_755
H45A H28A 2.7396 no . 2_755
H45A H44A 3.5316 no . 1_455
H45B C38 3.4850 no . 2_456
H45B C44 3.5507 no . 1_455
H45B H25A 3.4043 no . 2_655
H45B H36B 2.8941 no . 2_456
H45B H37B 3.3496 no . 2_456
H45B H38A 2.6377 no . 2_456
H45B H42A 2.9884 no . 1_455
H45B H44A 2.7556 no . 1_455
H45B H44B 3.5304 no . 1_455
H46A C47 3.5517 no . 1_655
H46A H27A 2.9258 no . 2_755
H46A H28A 3.5136 no . 2_755
H46A H29A 2.8496 no . 2_755
H46A H34B 3.4825 no . 2_556
H46A H47A 3.4943 no . 1_655
H46A H47B 2.7833 no . 1_655
H46B C34 3.5858 no . 2_556
H46B C36 3.4767 no . 2_456
H46B C37 3.4806 no . 2_456
H46B H34A 3.2215 no . 2_556
H46B H34B 3.0398 no . 2_556
H46B H35B 3.0130 no . 2_456
H46B H36B 2.9718 no . 2_456
H46B H36B 3.3476 no . 2_556
H46B H37B 2.7448 no . 2_456
H46B H47B 3.4922 no . 1_655
H47A C28 3.5834 no . 2_755
H47A C29 3.3950 no . 2_755
H47A C30 3.4295 no . 2_755
H47A H27A 2.9853 no . 2_655
H47A H28A 2.9162 no . 2_755
H47A H29A 2.8953 no . 2_755
H47A H30C 2.7698 no . 2_755
H47A H46A 3.4943 no . 1_455
H47B C36 3.4155 no . 2_456
H47B C46 3.5503 no . 1_455
H47B H27A 3.5512 no . 2_655
H47B H34B 2.9017 no . 2_456
H47B H35B 3.4520 no . 2_456
H47B H36B 2.5283 no . 2_456
H47B H44A 2.9860 no . 1_455
H47B H46A 2.7833 no . 1_455
H47B H46B 3.4922 no . 1_455
H48A F7 3.0217 no . 2_656
H48A N1 3.1375 no . 2_556
H48A C1 3.4724 no . 2_556
H48A C12 3.5844 no . 2_556
H48A H29A 2.9345 no . 2_755
H48A H30B 3.5443 no . 2_755
H48B F1 3.4542 no . 2_556
H48B F7 2.9765 no . 2_556
H48B N1 2.7532 no . 2_556
H48B C1 3.5616 no . 2_556
H48B C11 3.4305 no . 2_556
H48B C12 3.3216 no . 2_556
H48B H34B 3.1013 no . 2_456
H48C F1 3.1648 no . 2_556
H48C N1 3.5572 no . 2_556
H48C C34 3.4131 no . 2_456
H48C C35 3.4750 no . 2_456
H48C H32A 3.3070 no . 2_556
H48C H32B 3.3268 no . 2_556
H48C H33B 3.1682 no . 2_456
H48C H34B 2.8182 no . 2_456
H48C H34B 3.4899 no . 2_556
H48C H35B 2.7971 no . 2_456

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 976325'
