# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_x207j

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

_chemical_formula_sum            'C30 H47 F N4 O'
_chemical_formula_moiety         'C30 H47 F N4 O'
_chemical_formula_weight         498.73
_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                   9.575(9)
_cell_length_b                   20.505(17)
_cell_length_c                   15.880(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.413(11)
_cell_angle_gamma                90.0000
_cell_volume                     3006(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7592
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088.00
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.986

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            31516
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_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             6862
_reflns_number_gt                4971
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2037
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6862
_refine_ls_number_parameters     329
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0879P)²+0.8019P] 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          0.001
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.310
_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 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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 0.99321(18) 0.18332(9) 0.04398(11) 0.0767(5) Uani 1.0 4 d . . .
O1 O 0.72547(15) 0.23009(7) -0.03910(10) 0.0487(4) Uani 1.0 4 d . . .
N1 N 0.42569(17) 0.23675(8) -0.04625(10) 0.0412(4) Uani 1.0 4 d . . .
N2 N 0.28688(19) 0.24300(10) -0.04161(12) 0.0502(5) Uani 1.0 4 d . . .
N3 N 0.23062(19) 0.18412(10) -0.04860(12) 0.0508(5) Uani 1.0 4 d . . .
N4 N 0.84948(17) 0.28691(8) 0.24291(10) 0.0373(4) Uani 1.0 4 d . . .
C1 C 0.6756(4) 0.40636(14) -0.03374(19) 0.0789(9) Uani 1.0 4 d . . .
C2 C 0.5322(4) 0.41076(14) -0.0347(3) 0.0878(11) Uani 1.0 4 d . . .
C3 C 0.4519(3) 0.35455(13) -0.03779(18) 0.0681(8) Uani 1.0 4 d . . .
C4 C 0.5153(3) 0.29361(10) -0.04049(12) 0.0438(5) Uani 1.0 4 d . . .
C5 C 0.6637(3) 0.28622(10) -0.03802(12) 0.0436(5) Uani 1.0 4 d . . .
C6 C 0.7406(3) 0.34621(12) -0.03506(14) 0.0575(6) Uani 1.0 4 d . . .
C7 C 0.4562(2) 0.17310(10) -0.05681(12) 0.0417(5) Uani 1.0 4 d . . .
C8 C 0.3308(2) 0.13954(11) -0.05839(12) 0.0427(5) Uani 1.0 4 d . . .
C9 C 0.2989(2) 0.06904(11) -0.06778(12) 0.0448(5) Uani 1.0 4 d . . .
C10 C 0.1807(3) 0.04251(13) -0.04566(16) 0.0582(6) Uani 1.0 4 d . . .
C11 C 0.1552(3) -0.02374(13) -0.05220(17) 0.0638(7) Uani 1.0 4 d . . .
C12 C 0.2458(3) -0.06540(13) -0.08001(16) 0.0589(6) Uani 1.0 4 d . . .
C13 C 0.3626(3) -0.03979(13) -0.1037(2) 0.0702(8) Uani 1.0 4 d . . .
C14 C 0.3892(3) 0.02712(13) -0.09815(18) 0.0614(7) Uani 1.0 4 d . . .
C15 C 0.70430(19) 0.26233(10) 0.18838(12) 0.0391(4) Uani 1.0 4 d . . .
C16 C 0.5992(2) 0.23962(10) 0.23956(12) 0.0404(4) Uani 1.0 4 d . . .
C17 C 0.4561(3) 0.21906(10) 0.17666(13) 0.0437(5) Uani 1.0 4 d . . .
C18 C 0.3453(3) 0.19847(12) 0.22432(15) 0.0515(5) Uani 1.0 4 d . . .
C19 C 0.9298(2) 0.23472(9) 0.30622(12) 0.0404(5) Uani 1.0 4 d . . .
C20 C 0.9365(3) 0.16716(10) 0.26751(14) 0.0475(5) Uani 1.0 4 d . . .
C21 C 1.0397(3) 0.12358(12) 0.33452(16) 0.0582(6) Uani 1.0 4 d . . .
C22 C 1.0165(4) 0.05164(14) 0.3148(3) 0.0881(10) Uani 1.0 4 d . . .
C23 C 0.9347(2) 0.30657(10) 0.17791(12) 0.0425(5) Uani 1.0 4 d . . .
C24 C 1.0749(3) 0.34361(11) 0.21483(14) 0.0469(5) Uani 1.0 4 d . . .
C25 C 1.1462(3) 0.35850(12) 0.14115(15) 0.0543(6) Uani 1.0 4 d . . .
C26 C 1.2884(3) 0.39434(14) 0.17369(19) 0.0684(7) Uani 1.0 4 d . . .
C27 C 0.8304(3) 0.34446(9) 0.29966(12) 0.0401(4) Uani 1.0 4 d . . .
C28 C 0.7475(3) 0.40249(10) 0.25089(14) 0.0488(5) Uani 1.0 4 d . . .
C29 C 0.7441(3) 0.45723(11) 0.31496(17) 0.0592(6) Uani 1.0 4 d . . .
C30 C 0.6530(4) 0.51523(13) 0.2736(3) 0.0819(9) Uani 1.0 4 d . . .
H1 H 0.7309 0.4450 -0.0322 0.0947 Uiso 1.0 4 calc R . .
H5 H 0.896(4) 0.2108(15) 0.010(3) 0.086(10) Uiso 1.0 4 d . . .
H2 H 0.4886 0.4522 -0.0331 0.1054 Uiso 1.0 4 calc R . .
H3 H 0.3527 0.3574 -0.0381 0.0817 Uiso 1.0 4 calc R . .
H6 H 0.8402 0.3448 -0.0340 0.0690 Uiso 1.0 4 calc R . .
H7 H 0.5452 0.1554 -0.0620 0.0500 Uiso 1.0 4 calc R . .
H10 H 0.1165 0.0702 -0.0258 0.0698 Uiso 1.0 4 calc R . .
H11 H 0.0729 -0.0409 -0.0371 0.0766 Uiso 1.0 4 calc R . .
H12 H 0.2282 -0.1111 -0.0828 0.0707 Uiso 1.0 4 calc R . .
H13 H 0.4255 -0.0679 -0.1240 0.0843 Uiso 1.0 4 calc R . .
H14 H 0.4697 0.0443 -0.1152 0.0737 Uiso 1.0 4 calc R . .
H15A H 0.7217 0.2256 0.1520 0.0469 Uiso 1.0 4 calc R . .
H15B H 0.6573 0.2976 0.1483 0.0469 Uiso 1.0 4 calc R . .
H16A H 0.5820 0.2754 0.2774 0.0484 Uiso 1.0 4 calc R . .
H16B H 0.6417 0.2024 0.2774 0.0484 Uiso 1.0 4 calc R . .
H17A H 0.4167 0.2559 0.1372 0.0525 Uiso 1.0 4 calc R . .
H17B H 0.4738 0.1823 0.1404 0.0525 Uiso 1.0 4 calc R . .
H18A H 0.3259 0.2350 0.2594 0.0618 Uiso 1.0 4 calc R . .
H18B H 0.3831 0.1615 0.2626 0.0618 Uiso 1.0 4 calc R . .
H18C H 0.2552 0.1857 0.1817 0.0618 Uiso 1.0 4 calc R . .
H19A H 1.0301 0.2500 0.3320 0.0485 Uiso 1.0 4 calc R . .
H19B H 0.8826 0.2307 0.3544 0.0485 Uiso 1.0 4 calc R . .
H20A H 0.9710 0.1708 0.2142 0.0570 Uiso 1.0 4 calc R . .
H20B H 0.8385 0.1475 0.2511 0.0570 Uiso 1.0 4 calc R . .
H21A H 1.1408 0.1350 0.3360 0.0698 Uiso 1.0 4 calc R . .
H21B H 1.0263 0.1324 0.3932 0.0698 Uiso 1.0 4 calc R . .
H22A H 1.0321 0.0423 0.2575 0.1058 Uiso 1.0 4 calc R . .
H22B H 0.9172 0.0397 0.3145 0.1058 Uiso 1.0 4 calc R . .
H22C H 1.0851 0.0263 0.3597 0.1058 Uiso 1.0 4 calc R . .
H23A H 0.9576 0.2665 0.1494 0.0510 Uiso 1.0 4 calc R . .
H23B H 0.8710 0.3337 0.1319 0.0510 Uiso 1.0 4 calc R . .
H24A H 1.1413 0.3171 0.2605 0.0563 Uiso 1.0 4 calc R . .
H24B H 1.0545 0.3848 0.2418 0.0563 Uiso 1.0 4 calc R . .
H25A H 1.1633 0.3171 0.1135 0.0651 Uiso 1.0 4 calc R . .
H25B H 1.0793 0.3853 0.0961 0.0651 Uiso 1.0 4 calc R . .
H26A H 1.3557 0.3676 0.2175 0.0821 Uiso 1.0 4 calc R . .
H26B H 1.2717 0.4358 0.2001 0.0821 Uiso 1.0 4 calc R . .
H26C H 1.3300 0.4028 0.1246 0.0821 Uiso 1.0 4 calc R . .
H27A H 0.7793 0.3289 0.3425 0.0481 Uiso 1.0 4 calc R . .
H27B H 0.9275 0.3596 0.3330 0.0481 Uiso 1.0 4 calc R . .
H28A H 0.7950 0.4179 0.2063 0.0586 Uiso 1.0 4 calc R . .
H28B H 0.6473 0.3892 0.2207 0.0586 Uiso 1.0 4 calc R . .
H29A H 0.7055 0.4399 0.3624 0.0711 Uiso 1.0 4 calc R . .
H29B H 0.8445 0.4722 0.3415 0.0711 Uiso 1.0 4 calc R . .
H30A H 0.6555 0.5194 0.2125 0.0983 Uiso 1.0 4 calc R . .
H30B H 0.6918 0.5550 0.3055 0.0983 Uiso 1.0 4 calc R . .
H30C H 0.5527 0.5088 0.2761 0.0983 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.296(3) yes . .
N1 N2 1.357(3) yes . .
N1 C4 1.436(3) yes . .
N1 C7 1.357(3) yes . .
N2 N3 1.315(3) yes . .
N3 C8 1.363(3) yes . .
N4 C15 1.515(3) yes . .
N4 C19 1.528(3) yes . .
N4 C23 1.531(3) yes . .
N4 C27 1.525(3) yes . .
C1 C2 1.372(6) yes . .
C1 C6 1.384(5) yes . .
C2 C3 1.379(5) yes . .
C3 C4 1.395(4) yes . .
C4 C5 1.419(4) yes . .
C5 C6 1.428(4) yes . .
C7 C8 1.378(3) yes . .
C8 C9 1.477(4) yes . .
C9 C10 1.382(4) yes . .
C9 C14 1.393(4) yes . .
C10 C11 1.379(4) yes . .
C11 C12 1.371(4) yes . .
C12 C13 1.376(5) yes . .
C13 C14 1.394(4) yes . .
C15 C16 1.525(4) yes . .
C16 C17 1.525(3) yes . .
C17 C18 1.518(4) yes . .
C19 C20 1.524(3) yes . .
C20 C21 1.533(3) yes . .
C21 C22 1.512(4) yes . .
C23 C24 1.518(3) yes . .
C24 C25 1.534(4) yes . .
C25 C26 1.513(4) yes . .
C27 C28 1.523(3) yes . .
C28 C29 1.521(4) yes . .
C29 C30 1.517(4) yes . .
F1 H5 1.10(3) no . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 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 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 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 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 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 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 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 . .

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
N2 N1 C4 119.81(18) yes . . .
N2 N1 C7 110.08(17) yes . . .
C4 N1 C7 130.10(19) yes . . .
N1 N2 N3 107.10(18) yes . . .
N2 N3 C8 109.9(2) yes . . .
C15 N4 C19 111.57(16) yes . . .
C15 N4 C23 105.96(16) yes . . .
C15 N4 C27 111.05(16) yes . . .
C19 N4 C23 111.28(16) yes . . .
C19 N4 C27 105.75(15) yes . . .
C23 N4 C27 111.34(16) yes . . .
C2 C1 C6 120.7(3) yes . . .
C1 C2 C3 119.5(3) yes . . .
C2 C3 C4 120.5(3) yes . . .
N1 C4 C3 118.2(3) yes . . .
N1 C4 C5 119.47(19) yes . . .
C3 C4 C5 122.4(2) yes . . .
O1 C5 C4 123.47(19) yes . . .
O1 C5 C6 122.2(3) yes . . .
C4 C5 C6 114.4(2) yes . . .
C1 C6 C5 122.6(3) yes . . .
N1 C7 C8 105.51(19) yes . . .
N3 C8 C7 107.4(2) yes . . .
N3 C8 C9 122.36(19) yes . . .
C7 C8 C9 130.3(2) yes . . .
C8 C9 C10 121.4(2) yes . . .
C8 C9 C14 120.5(2) yes . . .
C10 C9 C14 118.1(3) yes . . .
C9 C10 C11 120.6(3) yes . . .
C10 C11 C12 121.5(3) yes . . .
C11 C12 C13 118.7(3) yes . . .
C12 C13 C14 120.4(3) yes . . .
C9 C14 C13 120.6(3) yes . . .
N4 C15 C16 115.60(17) yes . . .
C15 C16 C17 109.92(18) yes . . .
C16 C17 C18 112.08(19) yes . . .
N4 C19 C20 116.04(16) yes . . .
C19 C20 C21 109.80(18) yes . . .
C20 C21 C22 113.1(2) yes . . .
N4 C23 C24 116.53(17) yes . . .
C23 C24 C25 109.39(18) yes . . .
C24 C25 C26 112.3(2) yes . . .
N4 C27 C28 115.61(17) yes . . .
C27 C28 C29 109.71(18) yes . . .
C28 C29 C30 113.6(3) yes . . .
C2 C1 H1 119.634 no . . .
C6 C1 H1 119.644 no . . .
C1 C2 H2 120.266 no . . .
C3 C2 H2 120.253 no . . .
C2 C3 H3 119.775 no . . .
C4 C3 H3 119.765 no . . .
C1 C6 H6 118.724 no . . .
C5 C6 H6 118.702 no . . .
N1 C7 H7 127.252 no . . .
C8 C7 H7 127.233 no . . .
C9 C10 H10 119.694 no . . .
C11 C10 H10 119.692 no . . .
C10 C11 H11 119.235 no . . .
C12 C11 H11 119.228 no . . .
C11 C12 H12 120.646 no . . .
C13 C12 H12 120.652 no . . .
C12 C13 H13 119.782 no . . .
C14 C13 H13 119.782 no . . .
C9 C14 H14 119.701 no . . .
C13 C14 H14 119.690 no . . .
N4 C15 H15A 108.380 no . . .
N4 C15 H15B 108.377 no . . .
C16 C15 H15A 108.374 no . . .
C16 C15 H15B 108.376 no . . .
H15A C15 H15B 107.456 no . . .
C15 C16 H16A 109.673 no . . .
C15 C16 H16B 109.681 no . . .
C17 C16 H16A 109.677 no . . .
C17 C16 H16B 109.681 no . . .
H16A C16 H16B 108.183 no . . .
C16 C17 H17A 109.196 no . . .
C16 C17 H17B 109.198 no . . .
C18 C17 H17A 109.195 no . . .
C18 C17 H17B 109.191 no . . .
H17A C17 H17B 107.888 no . . .
C17 C18 H18A 109.470 no . . .
C17 C18 H18B 109.472 no . . .
C17 C18 H18C 109.467 no . . .
H18A C18 H18B 109.477 no . . .
H18A C18 H18C 109.463 no . . .
H18B C18 H18C 109.479 no . . .
N4 C19 H19A 108.279 no . . .
N4 C19 H19B 108.271 no . . .
C20 C19 H19A 108.274 no . . .
C20 C19 H19B 108.271 no . . .
H19A C19 H19B 107.395 no . . .
C19 C20 H20A 109.696 no . . .
C19 C20 H20B 109.695 no . . .
C21 C20 H20A 109.712 no . . .
C21 C20 H20B 109.713 no . . .
H20A C20 H20B 108.206 no . . .
C20 C21 H21A 108.962 no . . .
C20 C21 H21B 108.960 no . . .
C22 C21 H21A 108.943 no . . .
C22 C21 H21B 108.951 no . . .
H21A C21 H21B 107.755 no . . .
C21 C22 H22A 109.476 no . . .
C21 C22 H22B 109.470 no . . .
C21 C22 H22C 109.471 no . . .
H22A C22 H22B 109.476 no . . .
H22A C22 H22C 109.468 no . . .
H22B C22 H22C 109.466 no . . .
N4 C23 H23A 108.163 no . . .
N4 C23 H23B 108.156 no . . .
C24 C23 H23A 108.162 no . . .
C24 C23 H23B 108.162 no . . .
H23A C23 H23B 107.322 no . . .
C23 C24 H24A 109.802 no . . .
C23 C24 H24B 109.804 no . . .
C25 C24 H24A 109.800 no . . .
C25 C24 H24B 109.784 no . . .
H24A C24 H24B 108.251 no . . .
C24 C25 H25A 109.140 no . . .
C24 C25 H25B 109.154 no . . .
C26 C25 H25A 109.156 no . . .
C26 C25 H25B 109.153 no . . .
H25A C25 H25B 107.867 no . . .
C25 C26 H26A 109.463 no . . .
C25 C26 H26B 109.468 no . . .
C25 C26 H26C 109.467 no . . .
H26A C26 H26B 109.480 no . . .
H26A C26 H26C 109.473 no . . .
H26B C26 H26C 109.476 no . . .
N4 C27 H27A 108.362 no . . .
N4 C27 H27B 108.373 no . . .
C28 C27 H27A 108.385 no . . .
C28 C27 H27B 108.382 no . . .
H27A C27 H27B 107.447 no . . .
C27 C28 H28A 109.725 no . . .
C27 C28 H28B 109.726 no . . .
C29 C28 H28A 109.729 no . . .
C29 C28 H28B 109.728 no . . .
H28A C28 H28B 108.203 no . . .
C28 C29 H29A 108.843 no . . .
C28 C29 H29B 108.834 no . . .
C30 C29 H29A 108.835 no . . .
C30 C29 H29B 108.839 no . . .
H29A C29 H29B 107.702 no . . .
C29 C30 H30A 109.475 no . . .
C29 C30 H30B 109.468 no . . .
C29 C30 H30C 109.472 no . . .
H30A C30 H30B 109.468 no . . .
H30A C30 H30C 109.470 no . . .
H30B C30 H30C 109.475 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 N1 C4 C3 -5.4(3) no . . . .
N2 N1 C4 C5 174.74(15) no . . . .
C4 N1 N2 N3 179.97(14) no . . . .
N2 N1 C7 C8 -0.15(19) no . . . .
C7 N1 N2 N3 0.4(2) no . . . .
C4 N1 C7 C8 -179.70(16) no . . . .
C7 N1 C4 C3 174.06(16) no . . . .
C7 N1 C4 C5 -5.7(3) no . . . .
N1 N2 N3 C8 -0.4(2) no . . . .
N2 N3 C8 C7 0.4(2) no . . . .
N2 N3 C8 C9 179.93(15) no . . . .
C15 N4 C19 C20 47.6(3) no . . . .
C19 N4 C15 C16 58.7(2) no . . . .
C15 N4 C23 C24 169.96(14) no . . . .
C23 N4 C15 C16 179.97(14) no . . . .
C15 N4 C27 C28 -56.8(2) no . . . .
C27 N4 C15 C16 -59.0(2) no . . . .
C19 N4 C23 C24 -68.6(2) no . . . .
C23 N4 C19 C20 -70.51(19) no . . . .
C19 N4 C27 C28 -177.96(15) no . . . .
C27 N4 C19 C20 168.45(15) no . . . .
C23 N4 C27 C28 61.0(2) no . . . .
C27 N4 C23 C24 49.11(19) no . . . .
C2 C1 C6 C5 0.4(4) no . . . .
C6 C1 C2 C3 -0.6(5) no . . . .
C1 C2 C3 C4 -0.3(5) no . . . .
C2 C3 C4 N1 -178.2(3) no . . . .
C2 C3 C4 C5 1.6(4) no . . . .
N1 C4 C5 O1 -1.3(3) no . . . .
N1 C4 C5 C6 178.12(14) no . . . .
C3 C4 C5 O1 178.91(19) no . . . .
C3 C4 C5 C6 -1.7(3) no . . . .
O1 C5 C6 C1 -179.89(17) no . . . .
C4 C5 C6 C1 0.7(3) no . . . .
N1 C7 C8 N3 -0.11(19) no . . . .
N1 C7 C8 C9 -179.65(16) no . . . .
N3 C8 C9 C10 -16.4(3) no . . . .
N3 C8 C9 C14 164.58(16) no . . . .
C7 C8 C9 C10 163.06(18) no . . . .
C7 C8 C9 C14 -15.9(3) no . . . .
C8 C9 C10 C11 -177.91(16) no . . . .
C8 C9 C14 C13 177.41(17) no . . . .
C10 C9 C14 C13 -1.6(3) no . . . .
C14 C9 C10 C11 1.1(3) no . . . .
C9 C10 C11 C12 0.5(4) no . . . .
C10 C11 C12 C13 -1.6(4) no . . . .
C11 C12 C13 C14 1.0(4) no . . . .
C12 C13 C14 C9 0.6(4) no . . . .
N4 C15 C16 C17 177.59(14) no . . . .
C15 C16 C17 C18 -177.76(15) no . . . .
N4 C19 C20 C21 171.05(15) no . . . .
C19 C20 C21 C22 160.88(18) no . . . .
N4 C23 C24 C25 179.36(14) no . . . .
C23 C24 C25 C26 -178.87(16) no . . . .
N4 C27 C28 C29 -176.93(15) no . . . .
C27 C28 C29 C30 -175.18(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N1 2.846(4) no . .
O1 C7 2.776(4) no . .
N2 C3 2.772(4) no . .
N2 C9 3.597(5) no . .
N3 C4 3.507(4) no . .
N3 C10 2.945(5) no . .
C1 C4 2.762(5) no . .
C2 C5 2.854(5) no . .
C3 C6 2.758(5) no . .
C4 C8 3.594(4) no . .
C5 C7 3.017(4) no . .
C7 C14 3.095(5) no . .
C9 C12 2.801(5) no . .
C10 C13 2.754(5) no . .
C11 C14 2.741(5) no . .
C15 C20 2.974(4) no . .
C15 C28 3.033(4) no . .
C16 C19 3.060(4) no . .
C16 C20 3.475(4) no . .
C16 C27 3.051(4) no . .
C19 C24 3.177(4) no . .
C20 C23 3.191(4) no . .
C23 C28 3.087(4) no . .
C24 C27 2.995(4) no . .
C24 C28 3.545(5) no . .
F1 O1 2.727(3) no . .
F1 N3 3.018(4) no . 1_655
F1 C11 3.584(5) no . 3_655
F1 C12 3.479(4) no . 3_655
F1 C23 3.443(4) no . .
O1 F1 2.727(3) no . .
O1 C16 3.456(4) no . 4_554
O1 C19 3.596(4) no . 4_554
O1 C27 3.357(4) no . 4_554
N1 C17 3.493(5) no . .
N2 C17 3.449(4) no . .
N3 F1 3.018(4) no . 1_455
N3 C19 3.585(4) no . 4_454
C5 C15 3.546(5) no . .
C5 C16 3.461(5) no . 4_554
C6 C23 3.495(4) no . .
C11 F1 3.584(5) no . 3_655
C12 F1 3.479(4) no . 3_655
C13 C14 3.456(5) no . 3_655
C14 C13 3.456(5) no . 3_655
C14 C14 3.455(5) no . 3_655
C15 C5 3.546(5) no . .
C16 O1 3.456(4) no . 4_555
C16 C5 3.461(5) no . 4_555
C17 N1 3.493(5) no . .
C17 N2 3.449(4) no . .
C19 O1 3.596(4) no . 4_555
C19 N3 3.585(4) no . 4_655
C23 F1 3.443(4) no . .
C23 C6 3.495(4) no . .
C27 O1 3.357(4) no . 4_555
O1 H6 2.5876 no . .
O1 H7 2.2636 no . .
N1 H3 2.5823 no . .
N2 H3 2.4248 no . .
N2 H7 3.1423 no . .
N3 H7 3.1312 no . .
N3 H10 2.6450 no . .
N4 H16A 2.7677 no . .
N4 H16B 2.8008 no . .
N4 H20A 2.7417 no . .
N4 H20B 2.8639 no . .
N4 H24A 2.8028 no . .
N4 H24B 2.8117 no . .
N4 H28A 2.7693 no . .
N4 H28B 2.8117 no . .
C1 H3 3.2341 no . .
C2 H6 3.2422 no . .
C3 H1 3.2343 no . .
C4 H2 3.2665 no . .
C4 H6 3.2587 no . .
C4 H7 2.8779 no . .
C5 H1 3.3159 no . .
C5 H3 3.3153 no . .
C5 H7 2.8981 no . .
C6 H2 3.2536 no . .
C7 H14 2.8137 no . .
C8 H10 2.6580 no . .
C8 H14 2.6528 no . .
C9 H7 2.9310 no . .
C9 H11 3.2500 no . .
C9 H13 3.2754 no . .
C10 H12 3.2576 no . .
C10 H14 3.2408 no . .
C11 H13 3.2236 no . .
C12 H10 3.2506 no . .
C12 H14 3.2569 no . .
C13 H11 3.2209 no . .
C14 H7 3.0037 no . .
C14 H10 3.2426 no . .
C14 H12 3.2655 no . .
C15 H17A 2.6593 no . .
C15 H17B 2.6928 no . .
C15 H19A 3.3490 no . .
C15 H19B 2.8095 no . .
C15 H20A 3.1078 no . .
C15 H20B 2.7392 no . .
C15 H23A 2.6589 no . .
C15 H23B 2.5019 no . .
C15 H27A 2.7263 no . .
C15 H27B 3.3482 no . .
C15 H28A 3.2993 no . .
C15 H28B 2.7339 no . .
C16 H18A 2.7190 no . .
C16 H18B 2.7184 no . .
C16 H18C 3.3628 no . .
C16 H19B 2.8446 no . .
C16 H20B 2.9371 no . .
C16 H27A 2.7381 no . .
C16 H28B 3.1268 no . .
C17 H15A 2.6771 no . .
C17 H15B 2.6409 no . .
C18 H16A 2.7062 no . .
C18 H16B 2.7385 no . .
C19 H15A 2.7212 no . .
C19 H15B 3.3590 no . .
C19 H16A 3.3444 no . .
C19 H16B 2.7547 no . .
C19 H21A 2.8254 no . .
C19 H21B 2.5456 no . .
C19 H23A 2.6546 no . .
C19 H23B 3.3581 no . .
C19 H24A 2.8755 no . .
C19 H24B 3.5496 no . .
C19 H27A 2.5644 no . .
C19 H27B 2.5968 no . .
C20 H15A 2.6498 no . .
C20 H16B 2.9585 no . .
C20 H22A 2.7386 no . .
C20 H22B 2.7369 no . .
C20 H22C 3.3767 no . .
C20 H23A 2.8119 no . .
C21 H19A 2.5936 no . .
C21 H19B 2.7281 no . .
C22 H20A 2.8877 no . .
C22 H20B 2.6226 no . .
C23 H15A 2.5775 no . .
C23 H15B 2.5780 no . .
C23 H19A 2.6417 no . .
C23 H19B 3.3568 no . .
C23 H20A 2.8464 no . .
C23 H25A 2.6595 no . .
C23 H25B 2.6765 no . .
C23 H27A 3.3647 no . .
C23 H27B 2.7093 no . .
C23 H28A 2.7444 no . .
C23 H28B 3.4498 no . .
C24 H19A 2.7845 no . .
C24 H26A 2.7230 no . .
C24 H26B 2.7237 no . .
C24 H26C 3.3691 no . .
C24 H27B 2.6503 no . .
C24 H28A 3.0551 no . .
C25 H23A 2.6385 no . .
C25 H23B 2.6483 no . .
C26 H24A 2.7246 no . .
C26 H24B 2.7406 no . .
C27 H15A 3.3503 no . .
C27 H15B 2.7074 no . .
C27 H16A 2.7087 no . .
C27 H16B 3.3970 no . .
C27 H19A 2.6743 no . .
C27 H19B 2.4928 no . .
C27 H23A 3.3578 no . .
C27 H23B 2.8017 no . .
C27 H24A 3.2477 no . .
C27 H24B 2.6805 no . .
C27 H29A 2.6243 no . .
C27 H29B 2.6966 no . .
C28 H15B 2.6973 no . .
C28 H16A 3.1349 no . .
C28 H23B 2.8542 no . .
C28 H24B 3.0037 no . .
C28 H30A 2.5699 no . .
C28 H30B 3.3261 no . .
C28 H30C 2.9631 no . .
C29 H27A 2.6743 no . .
C29 H27B 2.6279 no . .
C30 H28A 2.7823 no . .
C30 H28B 2.7141 no . .
H1 H2 2.3210 no . .
H1 H6 2.3105 no . .
H2 H3 2.3295 no . .
H7 H14 2.4701 no . .
H10 H11 2.3138 no . .
H11 H12 2.3196 no . .
H12 H13 2.3322 no . .
H13 H14 2.3364 no . .
H15A H16A 2.8657 no . .
H15A H16B 2.3638 no . .
H15A H17A 2.9334 no . .
H15A H17B 2.4946 no . .
H15A H19A 3.5568 no . .
H15A H19B 3.1748 no . .
H15A H20A 2.5848 no . .
H15A H20B 2.3125 no . .
H15A H23A 2.4204 no . .
H15A H23B 2.7039 no . .
H15B H16A 2.3912 no . .
H15B H16B 2.8651 no . .
H15B H17A 2.4202 no . .
H15B H17B 2.9292 no . .
H15B H23A 2.9403 no . .
H15B H23B 2.2550 no . .
H15B H27A 3.0614 no . .
H15B H27B 3.5885 no . .
H15B H28A 2.8330 no . .
H15B H28B 2.2167 no . .
H16A H17A 2.3978 no . .
H16A H17B 2.8731 no . .
H16A H18A 2.5313 no . .
H16A H18B 2.9847 no . .
H16A H19B 2.9583 no . .
H16A H27A 2.1913 no . .
H16A H28B 2.6336 no . .
H16B H17A 2.8729 no . .
H16B H17B 2.3726 no . .
H16B H18A 3.0346 no . .
H16B H18B 2.5653 no . .
H16B H19B 2.3782 no . .
H16B H20B 2.3264 no . .
H16B H27A 2.9684 no . .
H17A H18A 2.3668 no . .
H17A H18B 2.8574 no . .
H17A H18C 2.3547 no . .
H17A H28B 3.5419 no . .
H17B H18A 2.8573 no . .
H17B H18B 2.3671 no . .
H17B H18C 2.3543 no . .
H17B H20B 3.5403 no . .
H19A H20A 2.4284 no . .
H19A H20B 2.8595 no . .
H19A H21A 2.5793 no . .
H19A H21B 2.6026 no . .
H19A H23A 2.8159 no . .
H19A H23B 3.5770 no . .
H19A H24A 2.2271 no . .
H19A H24B 3.1512 no . .
H19A H27A 2.9369 no . .
H19A H27B 2.4547 no . .
H19B H20A 2.8616 no . .
H19B H20B 2.3265 no . .
H19B H21A 3.2306 no . .
H19B H21B 2.4254 no . .
H19B H23A 3.5904 no . .
H19B H27A 2.2285 no . .
H19B H27B 2.7137 no . .
H20A H21A 2.2920 no . .
H20A H21B 2.8591 no . .
H20A H22A 2.7467 no . .
H20A H22B 3.2335 no . .
H20A H23A 2.2041 no . .
H20A H24A 3.4023 no . .
H20B H21A 2.8615 no . .
H20B H21B 2.5026 no . .
H20B H22A 2.8294 no . .
H20B H22B 2.4627 no . .
H20B H22C 3.5446 no . .
H20B H23A 3.2912 no . .
H21A H22A 2.3588 no . .
H21A H22B 2.8506 no . .
H21A H22C 2.3451 no . .
H21B H22A 2.8508 no . .
H21B H22B 2.3602 no . .
H21B H22C 2.3440 no . .
H23A H24A 2.3738 no . .
H23A H24B 2.8594 no . .
H23A H25A 2.4245 no . .
H23A H25B 2.9209 no . .
H23A H27B 3.5591 no . .
H23B H24A 2.8595 no . .
H23B H24B 2.3665 no . .
H23B H25A 2.9101 no . .
H23B H25B 2.4532 no . .
H23B H27B 3.1387 no . .
H23B H28A 2.3163 no . .
H23B H28B 3.0785 no . .
H24A H25A 2.3999 no . .
H24A H25B 2.8805 no . .
H24A H26A 2.5492 no . .
H24A H26B 3.0068 no . .
H24A H27B 2.7428 no . .
H24B H25A 2.8804 no . .
H24B H25B 2.3872 no . .
H24B H26A 3.0303 no . .
H24B H26B 2.5673 no . .
H24B H27B 2.1859 no . .
H24B H28A 2.4922 no . .
H24B H29B 3.3842 no . .
H25A H26A 2.3623 no . .
H25A H26B 2.8532 no . .
H25A H26C 2.3490 no . .
H25B H26A 2.8531 no . .
H25B H26B 2.3617 no . .
H25B H26C 2.3493 no . .
H27A H28A 2.8647 no . .
H27A H28B 2.3590 no . .
H27A H29A 2.4290 no . .
H27A H29B 3.0048 no . .
H27B H28A 2.3941 no . .
H27B H28B 2.8640 no . .
H27B H29A 2.8247 no . .
H27B H29B 2.4570 no . .
H28A H29A 2.8660 no . .
H28A H29B 2.3518 no . .
H28A H30A 2.4873 no . .
H28A H30B 3.4904 no . .
H28A H30C 3.3821 no . .
H28B H29A 2.4064 no . .
H28B H29B 2.8667 no . .
H28B H30A 2.6753 no . .
H28B H30C 2.8335 no . .
H29A H30A 2.8187 no . .
H29A H30B 2.5190 no . .
H29A H30C 2.2246 no . .
H29B H30A 2.5363 no . .
H29B H30B 2.2145 no . .
H29B H30C 2.8112 no . .
F1 H10 2.9496 no . 1_655
F1 H11 2.9838 no . 3_655
F1 H12 2.7867 no . 3_655
F1 H15A 3.5812 no . .
F1 H18C 2.8569 no . 1_655
F1 H19B 3.4053 no . 4_554
F1 H20A 2.7789 no . .
F1 H23A 2.4766 no . .
F1 H25A 3.2304 no . .
F1 H27A 3.3185 no . 4_554
F1 H27B 3.3585 no . 4_554
O1 H5 1.66(4) no . .
O1 H12 3.0737 no . 3_655
O1 H15A 3.0466 no . .
O1 H15B 3.4969 no . .
O1 H16A 2.8751 no . 4_554
O1 H16B 3.1320 no . 4_554
O1 H19B 2.6686 no . 4_554
O1 H23A 3.3052 no . .
O1 H23B 3.4382 no . .
O1 H27A 2.4042 no . 4_554
N1 H15B 3.5182 no . .
N1 H16A 3.5178 no . 4_554
N1 H17A 2.9629 no . .
N1 H17B 3.0848 no . .
N1 H18A 3.0343 no . 4_554
N2 H17A 2.7927 no . .
N2 H17B 3.2177 no . .
N2 H18A 3.3103 no . 4_554
N2 H19A 2.7333 no . 4_454
N2 H21A 3.2478 no . 4_454
N2 H21B 3.5282 no . 4_454
N2 H24A 3.3180 no . 4_454
N2 H25A 3.3645 no . 1_455
N3 H17A 3.3540 no . .
N3 H17B 3.2732 no . .
N3 H19A 2.6780 no . 4_454
N3 H24A 2.9227 no . 4_454
N3 H24B 3.5972 no . 4_454
N3 H27B 3.1404 no . 4_454
C1 H2 3.5913 no . 3_665
C1 H23B 3.1652 no . .
C2 H2 3.0344 no . 3_665
C2 H18B 3.4857 no . 4_554
C2 H26C 3.5741 no . 1_455
C2 H30A 3.2505 no . 3_665
C3 H15B 3.2971 no . .
C3 H17A 3.5247 no . .
C3 H18B 3.0781 no . 4_554
C3 H21A 3.1242 no . 4_454
C3 H26C 3.2544 no . 1_455
C4 H15A 3.4627 no . .
C4 H15B 2.9452 no . .
C4 H16A 3.4294 no . 4_554
C4 H16B 3.4196 no . 4_554
C4 H17A 3.2961 no . .
C4 H18A 3.2662 no . 4_554
C4 H18B 3.1813 no . 4_554
C5 H5 2.65(4) no . .
C5 H15A 3.1741 no . .
C5 H15B 2.9841 no . .
C5 H16A 3.0962 no . 4_554
C5 H16B 2.8916 no . 4_554
C5 H19B 3.0553 no . 4_554
C5 H23A 3.5344 no . .
C5 H23B 3.0533 no . .
C5 H27A 3.3933 no . 4_554
C6 H5 3.14(3) no . .
C6 H15B 3.3668 no . .
C6 H16B 3.0428 no . 4_554
C6 H19B 2.9474 no . 4_554
C6 H21B 3.2608 no . 4_554
C6 H23A 3.5125 no . .
C6 H23B 2.6255 no . .
C6 H25B 3.4507 no . .
C7 H12 3.4798 no . 3_655
C7 H13 3.5294 no . 3_655
C7 H16A 3.3443 no . 4_554
C7 H17B 3.0966 no . .
C7 H18A 3.4190 no . 4_554
C7 H24A 3.5908 no . 4_454
C7 H26A 3.5550 no . 4_454
C8 H13 3.5219 no . 3_655
C8 H17B 3.2110 no . .
C8 H24A 3.0945 no . 4_454
C8 H24B 3.5853 no . 4_454
C9 H13 3.4599 no . 3_655
C9 H24B 3.4284 no . 4_454
C10 H11 3.0534 no . 3_555
C10 H24B 3.5924 no . 4_454
C10 H27B 3.3372 no . 4_454
C10 H29A 3.5207 no . 2_645
C10 H29B 3.2558 no . 4_454
C11 H10 3.3044 no . 3_555
C11 H11 3.1913 no . 3_555
C11 H22A 3.2986 no . 3_655
C11 H29A 3.0463 no . 2_645
C11 H29B 3.3461 no . 2_645
C11 H29B 3.1855 no . 4_454
C12 H5 3.57(4) no . 3_655
C12 H7 3.1779 no . 3_655
C12 H14 3.5678 no . 3_655
C12 H15A 3.5186 no . 3_655
C12 H20A 3.3410 no . 3_655
C12 H20B 3.1147 no . 3_655
C12 H22A 3.3558 no . 3_655
C12 H29A 3.3629 no . 2_645
C13 H7 3.4772 no . 3_655
C13 H14 3.4214 no . 3_655
C13 H17B 3.4380 no . 3_655
C13 H20B 3.4160 no . 3_655
C13 H30C 3.0350 no . 4_554
C14 H26A 3.5826 no . 4_454
C14 H26B 3.1931 no . 4_454
C14 H29A 3.3204 no . 4_554
C14 H30C 2.9403 no . 4_554
C16 H26A 3.4660 no . 1_455
C17 H13 3.4777 no . 3_655
C17 H25A 3.3781 no . 1_455
C17 H26A 3.3097 no . 1_455
C18 H20A 3.5897 no . 1_455
C18 H21A 3.2431 no . 1_455
C18 H24A 3.2654 no . 1_455
C18 H25A 3.2279 no . 1_455
C18 H26A 3.4724 no . 1_455
C18 H30B 2.9855 no . 2_645
C19 H5 3.52(4) no . 4_555
C19 H6 3.3151 no . 4_555
C20 H6 3.5206 no . 4_555
C20 H12 3.1547 no . 3_655
C21 H3 3.1627 no . 4_655
C21 H6 3.2487 no . 4_555
C22 H24B 3.5557 no . 2_745
C22 H28A 3.3480 no . 2_745
C22 H29B 3.5135 no . 2_745
C22 H30A 3.3487 no . 2_745
C23 H5 3.25(4) no . .
C23 H6 3.3368 no . .
C24 H18A 3.2146 no . 1_655
C25 H6 3.4733 no . .
C25 H17A 3.3508 no . 1_655
C25 H18A 3.3440 no . 1_655
C26 H14 3.5697 no . 4_655
C26 H17A 3.2066 no . 1_655
C26 H18A 3.5206 no . 1_655
C26 H28B 3.3182 no . 1_655
C26 H30C 3.5163 no . 1_655
C27 H5 3.42(4) no . 4_555
C28 H22A 3.5827 no . 2_755
C29 H11 3.4971 no . 2_655
C29 H14 3.1116 no . 4_555
C29 H22A 3.2040 no . 2_755
C30 H13 3.2300 no . 4_555
C30 H14 3.0551 no . 4_555
C30 H18B 3.0554 no . 2_655
C30 H22A 3.2303 no . 2_755
H1 H2 3.3303 no . 3_665
H1 H22B 3.3936 no . 4_554
H1 H22C 3.2890 no . 2_755
H1 H23B 3.4548 no . .
H1 H26C 3.4322 no . 3_765
H5 O1 1.66(4) no . .
H5 C5 2.65(4) no . .
H5 C6 3.14(3) no . .
H5 C12 3.57(4) no . 3_655
H5 C19 3.52(4) no . 4_554
H5 C23 3.25(4) no . .
H5 C27 3.42(4) no . 4_554
H5 H6 2.8496 no . .
H5 H7 3.4390 no . .
H5 H11 3.5128 no . 3_655
H5 H12 2.7681 no . 3_655
H5 H15A 3.1565 no . .
H5 H19A 3.4955 no . 4_554
H5 H19B 2.7181 no . 4_554
H5 H20A 3.2359 no . .
H5 H23A 2.4221 no . .
H5 H23B 3.2263 no . .
H5 H25A 3.4313 no . .
H5 H27A 2.7203 no . 4_554
H5 H27B 3.2446 no . 4_554
H2 C1 3.5913 no . 3_665
H2 C2 3.0344 no . 3_665
H2 H1 3.3303 no . 3_665
H2 H2 2.2079 no . 3_665
H2 H26C 3.4101 no . 1_455
H2 H30A 2.8763 no . 3_665
H3 C21 3.1627 no . 4_454
H3 H17A 3.3977 no . .
H3 H18B 3.2760 no . 4_554
H3 H21A 2.4456 no . 4_454
H3 H21B 3.0317 no . 4_454
H3 H22C 3.5612 no . 4_454
H3 H25A 3.4764 no . 1_455
H3 H26C 2.8091 no . 1_455
H6 C19 3.3151 no . 4_554
H6 C20 3.5206 no . 4_554
H6 C21 3.2487 no . 4_554
H6 C23 3.3368 no . .
H6 C25 3.4733 no . .
H6 H5 2.8496 no . .
H6 H16B 3.2395 no . 4_554
H6 H19B 2.4669 no . 4_554
H6 H20B 3.4133 no . 4_554
H6 H21B 2.4143 no . 4_554
H6 H22B 3.5897 no . 4_554
H6 H23A 3.2529 no . .
H6 H23B 2.5808 no . .
H6 H25A 3.3945 no . .
H6 H25B 2.7719 no . .
H7 C12 3.1779 no . 3_655
H7 C13 3.4772 no . 3_655
H7 H5 3.4390 no . .
H7 H12 2.8590 no . 3_655
H7 H13 3.4041 no . 3_655
H7 H16A 3.0196 no . 4_554
H7 H17B 3.5029 no . .
H7 H26A 3.5214 no . 4_454
H7 H27A 3.0393 no . 4_554
H7 H29A 2.9312 no . 4_554
H10 F1 2.9496 no . 1_455
H10 C11 3.3044 no . 3_555
H10 H11 2.3683 no . 3_555
H10 H27B 2.8677 no . 4_454
H10 H29B 3.4866 no . 2_645
H10 H29B 3.0106 no . 4_454
H10 H30B 3.5053 no . 2_645
H11 F1 2.9838 no . 3_655
H11 C10 3.0534 no . 3_555
H11 C11 3.1913 no . 3_555
H11 C29 3.4971 no . 2_645
H11 H5 3.5128 no . 3_655
H11 H10 2.3683 no . 3_555
H11 H11 2.6509 no . 3_555
H11 H22A 3.3750 no . 3_655
H11 H29A 3.0368 no . 2_645
H11 H29B 3.0066 no . 2_645
H11 H29B 2.8713 no . 4_454
H12 F1 2.7867 no . 3_655
H12 O1 3.0737 no . 3_655
H12 C7 3.4798 no . 3_655
H12 C20 3.1547 no . 3_655
H12 H5 2.7681 no . 3_655
H12 H7 2.8590 no . 3_655
H12 H15A 2.6892 no . 3_655
H12 H17B 3.5358 no . 3_655
H12 H20A 2.7149 no . 3_655
H12 H20B 2.6827 no . 3_655
H12 H22A 3.4956 no . 3_655
H12 H29A 3.5444 no . 2_645
H13 C7 3.5294 no . 3_655
H13 C8 3.5219 no . 3_655
H13 C9 3.4599 no . 3_655
H13 C17 3.4777 no . 3_655
H13 C30 3.2300 no . 4_554
H13 H7 3.4041 no . 3_655
H13 H15A 3.5077 no . 3_655
H13 H17B 2.5760 no . 3_655
H13 H20B 3.2276 no . 3_655
H13 H30B 3.0562 no . 4_554
H13 H30C 2.5491 no . 4_554
H14 C12 3.5678 no . 3_655
H14 C13 3.4214 no . 3_655
H14 C26 3.5697 no . 4_454
H14 C29 3.1116 no . 4_554
H14 C30 3.0551 no . 4_554
H14 H26A 3.1580 no . 4_454
H14 H26B 3.0678 no . 4_454
H14 H29A 2.3984 no . 4_554
H14 H30B 3.4174 no . 4_554
H14 H30C 2.3509 no . 4_554
H15A F1 3.5812 no . .
H15A O1 3.0466 no . .
H15A C4 3.4627 no . .
H15A C5 3.1741 no . .
H15A C12 3.5186 no . 3_655
H15A H5 3.1565 no . .
H15A H12 2.6892 no . 3_655
H15A H13 3.5077 no . 3_655
H15B O1 3.4969 no . .
H15B N1 3.5182 no . .
H15B C3 3.2971 no . .
H15B C4 2.9452 no . .
H15B C5 2.9841 no . .
H15B C6 3.3668 no . .
H16A O1 2.8751 no . 4_555
H16A N1 3.5178 no . 4_555
H16A C4 3.4294 no . 4_555
H16A C5 3.0962 no . 4_555
H16A C7 3.3443 no . 4_555
H16A H7 3.0196 no . 4_555
H16A H26A 2.8416 no . 1_455
H16B O1 3.1320 no . 4_555
H16B C4 3.4196 no . 4_555
H16B C5 2.8916 no . 4_555
H16B C6 3.0428 no . 4_555
H16B H6 3.2395 no . 4_555
H17A N1 2.9629 no . .
H17A N2 2.7927 no . .
H17A N3 3.3540 no . .
H17A C3 3.5247 no . .
H17A C4 3.2961 no . .
H17A C25 3.3508 no . 1_455
H17A C26 3.2066 no . 1_455
H17A H3 3.3977 no . .
H17A H25A 2.6679 no . 1_455
H17A H26A 2.7589 no . 1_455
H17A H26C 3.1163 no . 1_455
H17B N1 3.0848 no . .
H17B N2 3.2177 no . .
H17B N3 3.2732 no . .
H17B C7 3.0966 no . .
H17B C8 3.2110 no . .
H17B C13 3.4380 no . 3_655
H17B H7 3.5029 no . .
H17B H12 3.5358 no . 3_655
H17B H13 2.5760 no . 3_655
H17B H30B 3.2849 no . 2_645
H18A N1 3.0343 no . 4_555
H18A N2 3.3103 no . 4_555
H18A C4 3.2662 no . 4_555
H18A C7 3.4190 no . 4_555
H18A C24 3.2146 no . 1_455
H18A C25 3.3440 no . 1_455
H18A C26 3.5206 no . 1_455
H18A H19A 3.3438 no . 1_455
H18A H20A 3.5364 no . 1_455
H18A H21A 3.1584 no . 1_455
H18A H23A 3.5539 no . 1_455
H18A H24A 2.4452 no . 1_455
H18A H25A 2.9512 no . 1_455
H18A H26A 2.8318 no . 1_455
H18B C2 3.4857 no . 4_555
H18B C3 3.0781 no . 4_555
H18B C4 3.1813 no . 4_555
H18B C30 3.0554 no . 2_645
H18B H3 3.2760 no . 4_555
H18B H21A 2.9100 no . 1_455
H18B H30A 2.9762 no . 2_645
H18B H30B 2.4569 no . 2_645
H18B H30C 3.2803 no . 2_645
H18C F1 2.8569 no . 1_455
H18C H20A 2.9179 no . 1_455
H18C H21A 3.1166 no . 1_455
H18C H23A 3.2179 no . 1_455
H18C H24A 3.2791 no . 1_455
H18C H25A 2.9500 no . 1_455
H18C H30B 2.7239 no . 2_645
H19A N2 2.7333 no . 4_655
H19A N3 2.6780 no . 4_655
H19A H5 3.4955 no . 4_555
H19A H18A 3.3438 no . 1_655
H19B F1 3.4053 no . 4_555
H19B O1 2.6686 no . 4_555
H19B C5 3.0553 no . 4_555
H19B C6 2.9474 no . 4_555
H19B H5 2.7181 no . 4_555
H19B H6 2.4669 no . 4_555
H20A F1 2.7789 no . .
H20A C12 3.3410 no . 3_655
H20A C18 3.5897 no . 1_655
H20A H5 3.2359 no . .
H20A H12 2.7149 no . 3_655
H20A H18A 3.5364 no . 1_655
H20A H18C 2.9179 no . 1_655
H20B C12 3.1147 no . 3_655
H20B C13 3.4160 no . 3_655
H20B H6 3.4133 no . 4_555
H20B H12 2.6827 no . 3_655
H20B H13 3.2276 no . 3_655
H21A N2 3.2478 no . 4_655
H21A C3 3.1242 no . 4_655
H21A C18 3.2431 no . 1_655
H21A H3 2.4456 no . 4_655
H21A H18A 3.1584 no . 1_655
H21A H18B 2.9100 no . 1_655
H21A H18C 3.1166 no . 1_655
H21A H30A 3.2886 no . 2_745
H21A H30B 3.4955 no . 2_745
H21B N2 3.5282 no . 4_655
H21B C6 3.2608 no . 4_555
H21B H3 3.0317 no . 4_655
H21B H6 2.4143 no . 4_555
H21B H25A 3.5485 no . 4_555
H21B H25B 3.1477 no . 4_555
H22A C11 3.2986 no . 3_655
H22A C12 3.3558 no . 3_655
H22A C28 3.5827 no . 2_745
H22A C29 3.2040 no . 2_745
H22A C30 3.2303 no . 2_745
H22A H11 3.3750 no . 3_655
H22A H12 3.4956 no . 3_655
H22A H24B 3.3333 no . 2_745
H22A H28A 3.0105 no . 2_745
H22A H29B 2.6305 no . 2_745
H22A H30A 2.9386 no . 2_745
H22A H30B 3.0761 no . 2_745
H22B H1 3.3936 no . 4_555
H22B H6 3.5897 no . 4_555
H22B H24B 3.3300 no . 2_745
H22B H25B 3.4671 no . 2_745
H22B H26B 2.7649 no . 2_745
H22C H1 3.2890 no . 2_745
H22C H3 3.5612 no . 4_655
H22C H24B 3.4136 no . 2_745
H22C H25B 3.4519 no . 2_745
H22C H28A 2.8274 no . 2_745
H22C H30A 3.0033 no . 2_745
H23A F1 2.4766 no . .
H23A O1 3.3052 no . .
H23A C5 3.5344 no . .
H23A C6 3.5125 no . .
H23A H5 2.4221 no . .
H23A H6 3.2529 no . .
H23A H18A 3.5539 no . 1_655
H23A H18C 3.2179 no . 1_655
H23B O1 3.4382 no . .
H23B C1 3.1652 no . .
H23B C5 3.0533 no . .
H23B C6 2.6255 no . .
H23B H1 3.4548 no . .
H23B H5 3.2263 no . .
H23B H6 2.5808 no . .
H24A N2 3.3180 no . 4_655
H24A N3 2.9227 no . 4_655
H24A C7 3.5908 no . 4_655
H24A C8 3.0945 no . 4_655
H24A C18 3.2654 no . 1_655
H24A H18A 2.4452 no . 1_655
H24A H18C 3.2791 no . 1_655
H24B N3 3.5972 no . 4_655
H24B C8 3.5853 no . 4_655
H24B C9 3.4284 no . 4_655
H24B C10 3.5924 no . 4_655
H24B C22 3.5557 no . 2_755
H24B H22A 3.3333 no . 2_755
H24B H22B 3.3300 no . 2_755
H24B H22C 3.4136 no . 2_755
H25A F1 3.2304 no . .
H25A N2 3.3645 no . 1_655
H25A C17 3.3781 no . 1_655
H25A C18 3.2279 no . 1_655
H25A H5 3.4313 no . .
H25A H3 3.4764 no . 1_655
H25A H6 3.3945 no . .
H25A H17A 2.6679 no . 1_655
H25A H18A 2.9512 no . 1_655
H25A H18C 2.9500 no . 1_655
H25A H21B 3.5485 no . 4_554
H25B C6 3.4507 no . .
H25B H6 2.7719 no . .
H25B H21B 3.1477 no . 4_554
H25B H22B 3.4671 no . 2_755
H25B H22C 3.4519 no . 2_755
H26A C7 3.5550 no . 4_655
H26A C14 3.5826 no . 4_655
H26A C16 3.4660 no . 1_655
H26A C17 3.3097 no . 1_655
H26A C18 3.4724 no . 1_655
H26A H7 3.5214 no . 4_655
H26A H14 3.1580 no . 4_655
H26A H16A 2.8416 no . 1_655
H26A H17A 2.7589 no . 1_655
H26A H18A 2.8318 no . 1_655
H26A H28B 2.8133 no . 1_655
H26A H30C 3.4448 no . 1_655
H26B C14 3.1931 no . 4_655
H26B H14 3.0678 no . 4_655
H26B H22B 2.7649 no . 2_755
H26B H30C 3.0341 no . 1_655
H26C C2 3.5741 no . 1_655
H26C C3 3.2544 no . 1_655
H26C H1 3.4322 no . 3_765
H26C H2 3.4101 no . 1_655
H26C H3 2.8091 no . 1_655
H26C H17A 3.1163 no . 1_655
H26C H28B 3.0284 no . 1_655
H26C H30C 3.5111 no . 1_655
H27A F1 3.3185 no . 4_555
H27A O1 2.4042 no . 4_555
H27A C5 3.3933 no . 4_555
H27A H5 2.7203 no . 4_555
H27A H7 3.0393 no . 4_555
H27B F1 3.3585 no . 4_555
H27B N3 3.1404 no . 4_655
H27B C10 3.3372 no . 4_655
H27B H5 3.2446 no . 4_555
H27B H10 2.8677 no . 4_655
H28A C22 3.3480 no . 2_755
H28A H22A 3.0105 no . 2_755
H28A H22C 2.8274 no . 2_755
H28B C26 3.3182 no . 1_455
H28B H26A 2.8133 no . 1_455
H28B H26C 3.0284 no . 1_455
H29A C10 3.5207 no . 2_655
H29A C11 3.0463 no . 2_655
H29A C12 3.3629 no . 2_655
H29A C14 3.3204 no . 4_555
H29A H7 2.9312 no . 4_555
H29A H11 3.0368 no . 2_655
H29A H12 3.5444 no . 2_655
H29A H14 2.3984 no . 4_555
H29B C10 3.2558 no . 4_655
H29B C11 3.3461 no . 2_655
H29B C11 3.1855 no . 4_655
H29B C22 3.5135 no . 2_755
H29B H10 3.4866 no . 2_655
H29B H10 3.0106 no . 4_655
H29B H11 3.0066 no . 2_655
H29B H11 2.8713 no . 4_655
H29B H22A 2.6305 no . 2_755
H30A C2 3.2505 no . 3_665
H30A C22 3.3487 no . 2_755
H30A H2 2.8763 no . 3_665
H30A H18B 2.9762 no . 2_655
H30A H21A 3.2886 no . 2_755
H30A H22A 2.9386 no . 2_755
H30A H22C 3.0033 no . 2_755
H30B C18 2.9855 no . 2_655
H30B H10 3.5053 no . 2_655
H30B H13 3.0562 no . 4_555
H30B H14 3.4174 no . 4_555
H30B H17B 3.2849 no . 2_655
H30B H18B 2.4569 no . 2_655
H30B H18C 2.7239 no . 2_655
H30B H21A 3.4955 no . 2_755
H30B H22A 3.0761 no . 2_755
H30C C13 3.0350 no . 4_555
H30C C14 2.9403 no . 4_555
H30C C26 3.5163 no . 1_455
H30C H13 2.5491 no . 4_555
H30C H14 2.3509 no . 4_555
H30C H18B 3.2803 no . 2_655
H30C H26A 3.4448 no . 1_455
H30C H26B 3.0341 no . 1_455
H30C H26C 3.5111 no . 1_455

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

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

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'2-(4-phenyl-1-H-1,2,3-triazol-1-yl) phenol complex with Tetra-n-butylammonium fluoride'
_database_code_depnum_ccdc_archive 'CCDC 1019571'
