# Electronic Supplementary Material (ESI) for ChemComm.
# 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_tayamalab

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

_chemical_formula_sum            'C26 H33 F6 N2 O P'
_chemical_formula_moiety         'C26 H33 F6 N2 O P'
_chemical_formula_weight         534.52
_chemical_melting_point          ?
_chemical_absolute_configuration syn

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.9319(4)
_cell_length_b                   13.4450(4)
_cell_length_c                   16.1494(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2590.76(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15420
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120.00
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22049
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_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             5605
_reflns_number_gt                4179
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2425
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5605
_refine_ls_number_parameters     360
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0080Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.007
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       193(119)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2468 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(17)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
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)
;
P P 0.1023 0.0942
;
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
P1 P 0.79229(9) 0.80595(7) 0.76346(7) 0.0645(3) Uani 1.0 4 d . . .
F1 F 0.8391(3) 0.7107(3) 0.8084(3) 0.1122(12) Uani 1.0 4 d . . .
F2 F 0.9113(3) 0.8321(3) 0.7289(3) 0.1054(11) Uani 1.0 4 d . . .
F3 F 0.8131(4) 0.8699(3) 0.8432(2) 0.1164(14) Uani 1.0 4 d . . .
F4 F 0.6711(3) 0.7789(3) 0.7956(3) 0.1121(12) Uani 1.0 4 d . . .
F8 F 0.7702(4) 0.7430(3) 0.6826(3) 0.1198(14) Uani 1.0 4 d . . .
F9 F 0.7417(3) 0.9014(3) 0.7188(2) 0.0998(11) Uani 1.0 4 d . . .
O1 O 0.2202(3) 0.7720(3) 0.59462(17) 0.0756(9) Uani 1.0 4 d . . .
N1 N 0.3589(3) 0.9512(3) 0.61857(17) 0.0575(8) Uani 1.0 4 d . . .
N2 N 0.2534(3) 0.7275(3) 0.7274(2) 0.0658(9) Uani 1.0 4 d . . .
C1 C 0.4045(4) 1.0476(3) 0.6545(3) 0.0652(11) Uani 1.0 4 d . . .
C2 C 0.5298(5) 0.9216(5) 0.5277(4) 0.0918(17) Uani 1.0 4 d . . .
C3 C 0.3643(6) 1.0164(5) 0.4711(3) 0.0982(18) Uani 1.0 4 d . . .
C4 C 0.2909(5) 0.9759(4) 0.5413(3) 0.0740(12) Uani 1.0 4 d . . .
C5 C 0.4401(4) 0.7810(4) 0.9062(3) 0.0798(14) Uani 1.0 4 d . . .
C6 C 0.1051(4) 0.6863(5) 0.8561(4) 0.0914(17) Uani 1.0 4 d . . .
C11 C 0.5234(5) 1.1373(4) 1.0205(3) 0.0849(16) Uani 1.0 4 d . . .
C12 C 0.5014(4) 1.0731(3) 0.8824(3) 0.0647(11) Uani 1.0 4 d . . .
C13 C 0.4641(4) 1.1329(4) 0.9473(3) 0.0717(12) Uani 1.0 4 d . . .
C14 C 0.4586(7) 0.9439(6) 0.4497(4) 0.111(3) Uani 1.0 4 d . . .
C15 C 0.2872(4) 0.9012(3) 0.6855(2) 0.0558(9) Uani 1.0 4 d . . .
C16 C 0.6201(5) 1.0826(5) 1.0304(3) 0.0891(17) Uani 1.0 4 d . . .
C17 C 0.1005(6) 0.6264(6) 0.7784(6) 0.140(3) Uani 1.0 4 d . . .
C20 C 0.6564(5) 1.0212(5) 0.9672(4) 0.0875(16) Uani 1.0 4 d . . .
C21 C 0.5982(4) 1.0152(4) 0.8944(3) 0.0730(12) Uani 1.0 4 d . . .
C22 C 0.3688(5) 0.7605(4) 0.9709(3) 0.0831(15) Uani 1.0 4 d . . .
C24 C 0.1769(4) 0.9549(3) 0.7036(3) 0.0747(13) Uani 1.0 4 d . . .
C25 C 0.2193(4) 0.7217(4) 0.8743(3) 0.0688(11) Uani 1.0 4 d . . .
C26 C 0.2543(4) 0.7944(3) 0.6638(3) 0.0596(10) Uani 1.0 4 d . . .
C27 C 0.4547(4) 0.8824(3) 0.5959(3) 0.0698(12) Uani 1.0 4 d . . .
C28 C 0.4719(4) 1.0353(3) 0.7330(3) 0.0664(11) Uani 1.0 4 d . . .
C30 C 0.2932(3) 0.7429(3) 0.8094(3) 0.0564(9) Uani 1.0 4 d . . .
C33 C 0.4044(4) 0.7690(3) 0.8254(3) 0.0639(10) Uani 1.0 4 d . . .
C34 C 0.4396(4) 1.0730(3) 0.8032(3) 0.0638(11) Uani 1.0 4 d . . .
C35 C 0.2606(5) 0.7324(5) 0.9551(3) 0.0832(15) Uani 1.0 4 d . . .
C36 C 0.1864(7) 0.6386(4) 0.7169(4) 0.107(2) Uani 1.0 4 d . . .
H1 H 0.4971 1.1771 1.0633 0.1019 Uiso 1.0 4 calc R . .
H2 H 0.3983 1.1690 0.9404 0.0861 Uiso 1.0 4 calc R . .
H3 H 0.6604 1.0872 1.0796 0.1071 Uiso 1.0 4 calc R . .
H4 H 0.7206 0.9829 0.9741 0.1049 Uiso 1.0 4 calc R . .
H5 H 0.6228 0.9742 0.8517 0.0877 Uiso 1.0 4 calc R . .
H6 H 0.5389 1.0000 0.7308 0.0797 Uiso 1.0 4 calc R . .
H7 H 0.3692 1.1027 0.8036 0.0767 Uiso 1.0 4 calc R . .
H8 H 0.4519 1.0804 0.6140 0.0782 Uiso 1.0 4 calc R . .
H9 H 0.3425 1.0909 0.6688 0.0782 Uiso 1.0 4 calc R . .
H10 H 0.5886 0.8740 0.5154 0.1102 Uiso 1.0 4 calc R . .
H11 H 0.5631 0.9833 0.5468 0.1101 Uiso 1.0 4 calc R . .
H12 H 0.3192 1.0264 0.4218 0.1181 Uiso 1.0 4 calc R . .
H13 H 0.3966 1.0793 0.4882 0.1179 Uiso 1.0 4 calc R . .
H14 H 0.2542 0.9155 0.5226 0.0887 Uiso 1.0 4 calc R . .
H15 H 0.2348 1.0251 0.5556 0.0887 Uiso 1.0 4 calc R . .
H16 H 0.5071 0.9710 0.4071 0.1338 Uiso 1.0 4 calc R . .
H17 H 0.4273 0.8813 0.4308 0.1337 Uiso 1.0 4 calc R . .
H18 H 0.4998 0.8697 0.6447 0.0837 Uiso 1.0 4 calc R . .
H19 H 0.4225 0.8205 0.5763 0.0837 Uiso 1.0 4 calc R . .
H20 H 0.1258 0.9453 0.6584 0.0896 Uiso 1.0 4 calc R . .
H21 H 0.1444 0.9290 0.7536 0.0897 Uiso 1.0 4 calc R . .
H22 H 0.1915 1.0247 0.7103 0.0898 Uiso 1.0 4 calc R . .
H23 H 0.3312 0.8993 0.7366 0.0670 Uiso 1.0 4 calc R . .
H24 H 0.0561 0.7435 0.8505 0.1098 Uiso 1.0 4 calc R . .
H25 H 0.0799 0.6454 0.9020 0.1097 Uiso 1.0 4 calc R . .
H26 H 0.1054 0.5559 0.7906 0.1680 Uiso 1.0 4 calc R . .
H27 H 0.0319 0.6389 0.7479 0.1679 Uiso 1.0 4 calc R . .
H28 H 0.1477 0.6415 0.6641 0.1282 Uiso 1.0 4 calc R . .
H29 H 0.2329 0.5794 0.7186 0.1282 Uiso 1.0 4 calc R . .
H30 H 0.5136 0.8005 0.9163 0.0959 Uiso 1.0 4 calc R . .
H31 H 0.3943 0.7667 1.0251 0.0997 Uiso 1.0 4 calc R . .
H32 H 0.4531 0.7803 0.7814 0.0768 Uiso 1.0 4 calc R . .
H33 H 0.2122 0.7208 0.9992 0.0999 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
P1 F1 1.575(4) yes . .
P1 F2 1.566(4) yes . .
P1 F3 1.568(4) yes . .
P1 F4 1.579(4) yes . .
P1 F8 1.579(5) yes . .
P1 F9 1.592(4) yes . .
O1 C26 1.226(5) yes . .
N1 C1 1.520(5) yes . .
N1 C4 1.525(6) yes . .
N1 C15 1.533(5) yes . .
N1 C27 1.515(6) yes . .
N2 C26 1.365(5) yes . .
N2 C30 1.422(5) yes . .
N2 C36 1.448(7) yes . .
C1 C28 1.511(6) yes . .
C2 C14 1.550(9) yes . .
C2 C27 1.515(8) yes . .
C3 C4 1.532(8) yes . .
C3 C14 1.528(10) yes . .
C5 C22 1.376(7) yes . .
C5 C33 1.383(7) yes . .
C6 C17 1.491(11) yes . .
C6 C25 1.473(7) yes . .
C11 C13 1.379(7) yes . .
C11 C16 1.378(9) yes . .
C12 C13 1.393(6) yes . .
C12 C21 1.405(6) yes . .
C12 C34 1.478(6) yes . .
C15 C24 1.530(6) yes . .
C15 C26 1.529(5) yes . .
C16 C20 1.382(8) yes . .
C17 C36 1.438(11) yes . .
C20 C21 1.369(7) yes . .
C22 C35 1.369(8) yes . .
C25 C30 1.399(6) yes . .
C25 C35 1.403(7) yes . .
C28 C34 1.300(6) yes . .
C30 C33 1.396(6) yes . .
C1 H8 0.970 no . .
C1 H9 0.970 no . .
C2 H10 0.970 no . .
C2 H11 0.970 no . .
C3 H12 0.970 no . .
C3 H13 0.970 no . .
C4 H14 0.970 no . .
C4 H15 0.970 no . .
C5 H30 0.930 no . .
C6 H24 0.970 no . .
C6 H25 0.970 no . .
C11 H1 0.930 no . .
C13 H2 0.930 no . .
C14 H16 0.970 no . .
C14 H17 0.970 no . .
C15 H23 0.980 no . .
C16 H3 0.930 no . .
C17 H26 0.970 no . .
C17 H27 0.970 no . .
C20 H4 0.930 no . .
C21 H5 0.930 no . .
C22 H31 0.930 no . .
C24 H20 0.960 no . .
C24 H21 0.960 no . .
C24 H22 0.960 no . .
C27 H18 0.970 no . .
C27 H19 0.970 no . .
C28 H6 0.930 no . .
C33 H32 0.930 no . .
C34 H7 0.930 no . .
C35 H33 0.930 no . .
C36 H28 0.970 no . .
C36 H29 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F1 P1 F2 91.5(2) yes . . .
F1 P1 F3 90.6(2) yes . . .
F1 P1 F4 89.2(2) yes . . .
F1 P1 F8 90.3(2) yes . . .
F1 P1 F9 178.5(2) yes . . .
F2 P1 F3 91.5(3) yes . . .
F2 P1 F4 178.3(3) yes . . .
F2 P1 F8 88.7(3) yes . . .
F2 P1 F9 90.03(19) yes . . .
F3 P1 F4 90.1(3) yes . . .
F3 P1 F8 179.1(3) yes . . .
F3 P1 F9 89.44(19) yes . . .
F4 P1 F8 89.8(3) yes . . .
F4 P1 F9 89.3(2) yes . . .
F8 P1 F9 89.66(19) yes . . .
C1 N1 C4 108.5(3) yes . . .
C1 N1 C15 107.7(3) yes . . .
C1 N1 C27 110.0(3) yes . . .
C4 N1 C15 112.0(3) yes . . .
C4 N1 C27 109.6(3) yes . . .
C15 N1 C27 108.9(3) yes . . .
C26 N2 C30 127.1(4) yes . . .
C26 N2 C36 117.4(4) yes . . .
C30 N2 C36 114.4(4) yes . . .
N1 C1 C28 114.7(3) yes . . .
C14 C2 C27 109.5(5) yes . . .
C4 C3 C14 111.1(5) yes . . .
N1 C4 C3 112.3(4) yes . . .
C22 C5 C33 120.2(5) yes . . .
C17 C6 C25 112.1(5) yes . . .
C13 C11 C16 120.5(5) yes . . .
C13 C12 C21 118.6(4) yes . . .
C13 C12 C34 119.5(4) yes . . .
C21 C12 C34 121.9(4) yes . . .
C11 C13 C12 120.3(5) yes . . .
C2 C14 C3 110.1(5) yes . . .
N1 C15 C24 114.1(3) yes . . .
N1 C15 C26 113.2(3) yes . . .
C24 C15 C26 105.5(3) yes . . .
C11 C16 C20 119.7(5) yes . . .
C6 C17 C36 119.6(6) yes . . .
C16 C20 C21 120.7(6) yes . . .
C12 C21 C20 120.1(5) yes . . .
C5 C22 C35 119.8(5) yes . . .
C6 C25 C30 120.0(4) yes . . .
C6 C25 C35 122.9(5) yes . . .
C30 C25 C35 117.1(4) yes . . .
O1 C26 N2 121.4(4) yes . . .
O1 C26 C15 121.6(4) yes . . .
N2 C26 C15 116.6(3) yes . . .
N1 C27 C2 114.2(4) yes . . .
C1 C28 C34 122.1(4) yes . . .
N2 C30 C25 117.2(4) yes . . .
N2 C30 C33 121.8(4) yes . . .
C25 C30 C33 120.7(4) yes . . .
C5 C33 C30 119.8(4) yes . . .
C12 C34 C28 127.4(4) yes . . .
C22 C35 C25 122.2(5) yes . . .
N2 C36 C17 114.0(5) yes . . .
N1 C1 H8 109.833 no . . .
N1 C1 H9 109.245 no . . .
C28 C1 H8 107.746 no . . .
C28 C1 H9 105.753 no . . .
H8 C1 H9 109.394 no . . .
C14 C2 H10 110.934 no . . .
C14 C2 H11 108.545 no . . .
C27 C2 H10 110.326 no . . .
C27 C2 H11 107.979 no . . .
H10 C2 H11 109.502 no . . .
C4 C3 H12 109.872 no . . .
C4 C3 H13 109.041 no . . .
C14 C3 H12 108.138 no . . .
C14 C3 H13 109.108 no . . .
H12 C3 H13 109.512 no . . .
N1 C4 H14 108.254 no . . .
N1 C4 H15 108.688 no . . .
C3 C4 H14 108.942 no . . .
C3 C4 H15 109.119 no . . .
H14 C4 H15 109.498 no . . .
C22 C5 H30 120.391 no . . .
C33 C5 H30 119.343 no . . .
C17 C6 H24 109.038 no . . .
C17 C6 H25 109.040 no . . .
C25 C6 H24 108.617 no . . .
C25 C6 H25 108.535 no . . .
H24 C6 H25 109.475 no . . .
C13 C11 H1 119.298 no . . .
C16 C11 H1 120.230 no . . .
C11 C13 H2 120.873 no . . .
C12 C13 H2 118.812 no . . .
C2 C14 H16 108.718 no . . .
C2 C14 H17 107.431 no . . .
C3 C14 H16 111.118 no . . .
C3 C14 H17 109.948 no . . .
H16 C14 H17 109.476 no . . .
N1 C15 H23 107.839 no . . .
C24 C15 H23 108.152 no . . .
C26 C15 H23 107.858 no . . .
C11 C16 H3 119.827 no . . .
C20 C16 H3 120.505 no . . .
C6 C17 H26 110.738 no . . .
C6 C17 H27 111.462 no . . .
C36 C17 H26 102.027 no . . .
C36 C17 H27 103.336 no . . .
H26 C17 H27 108.834 no . . .
C16 C20 H4 120.077 no . . .
C21 C20 H4 119.188 no . . .
C12 C21 H5 119.095 no . . .
C20 C21 H5 120.768 no . . .
C5 C22 H31 119.666 no . . .
C35 C22 H31 120.551 no . . .
C15 C24 H20 109.660 no . . .
C15 C24 H21 109.724 no . . .
C15 C24 H22 109.107 no . . .
H20 C24 H21 109.452 no . . .
H20 C24 H22 109.442 no . . .
H21 C24 H22 109.442 no . . .
N1 C27 H18 109.291 no . . .
N1 C27 H19 107.762 no . . .
C2 C27 H18 108.861 no . . .
C2 C27 H19 107.157 no . . .
H18 C27 H19 109.502 no . . .
C1 C28 H6 118.756 no . . .
C34 C28 H6 119.185 no . . .
C5 C33 H32 120.581 no . . .
C30 C33 H32 119.571 no . . .
C12 C34 H7 116.381 no . . .
C28 C34 H7 116.235 no . . .
C22 C35 H33 119.335 no . . .
C25 C35 H33 118.443 no . . .
N2 C36 H28 109.382 no . . .
N2 C36 H29 111.024 no . . .
C17 C36 H28 105.778 no . . .
C17 C36 H29 107.177 no . . .
H28 C36 H29 109.286 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 C4 C3 66.8(4) no . . . .
C4 N1 C1 C28 178.7(3) no . . . .
C1 N1 C15 C24 70.4(4) no . . . .
C1 N1 C15 C26 -169.0(3) no . . . .
C15 N1 C1 C28 57.1(4) no . . . .
C1 N1 C27 C2 -64.3(4) no . . . .
C27 N1 C1 C28 -61.4(4) no . . . .
C4 N1 C15 C24 -48.9(4) no . . . .
C4 N1 C15 C26 71.7(4) no . . . .
C15 N1 C4 C3 -174.4(3) no . . . .
C4 N1 C27 C2 54.9(4) no . . . .
C27 N1 C4 C3 -53.4(4) no . . . .
C15 N1 C27 C2 177.8(3) no . . . .
C27 N1 C15 C24 -170.3(3) no . . . .
C27 N1 C15 C26 -49.7(4) no . . . .
C26 N2 C30 C25 127.0(4) no . . . .
C26 N2 C30 C33 -58.8(5) no . . . .
C30 N2 C26 O1 178.1(4) no . . . .
C30 N2 C26 C15 -8.8(6) no . . . .
C26 N2 C36 C17 -120.7(5) no . . . .
C36 N2 C26 O1 -14.9(6) no . . . .
C36 N2 C26 C15 158.3(4) no . . . .
C30 N2 C36 C17 48.0(6) no . . . .
C36 N2 C30 C25 -40.4(5) no . . . .
C36 N2 C30 C33 133.8(4) no . . . .
N1 C1 C28 C34 -115.9(4) no . . . .
C14 C2 C27 N1 -56.7(6) no . . . .
C27 C2 C14 C3 56.2(6) no . . . .
C4 C3 C14 C2 -56.7(7) no . . . .
C14 C3 C4 N1 56.1(6) no . . . .
C22 C5 C33 C30 4.5(7) no . . . .
C33 C5 C22 C35 -2.8(8) no . . . .
C17 C6 C25 C30 31.3(7) no . . . .
C17 C6 C25 C35 -146.3(5) no . . . .
C25 C6 C17 C36 -22.4(8) no . . . .
C13 C11 C16 C20 -1.4(8) no . . . .
C16 C11 C13 C12 -0.1(8) no . . . .
C13 C12 C21 C20 -2.6(6) no . . . .
C21 C12 C13 C11 2.1(6) no . . . .
C13 C12 C34 C28 167.9(4) no . . . .
C34 C12 C13 C11 -177.1(4) no . . . .
C21 C12 C34 C28 -11.3(6) no . . . .
C34 C12 C21 C20 176.6(4) no . . . .
N1 C15 C26 O1 -44.9(5) no . . . .
N1 C15 C26 N2 142.0(3) no . . . .
C24 C15 C26 O1 80.5(4) no . . . .
C24 C15 C26 N2 -92.6(4) no . . . .
C11 C16 C20 C21 0.9(9) no . . . .
C6 C17 C36 N2 -15.6(9) no . . . .
C16 C20 C21 C12 1.1(8) no . . . .
C5 C22 C35 C25 1.1(8) no . . . .
C6 C25 C30 N2 -0.7(6) no . . . .
C6 C25 C30 C33 -174.9(4) no . . . .
C6 C25 C35 C22 176.5(5) no . . . .
C30 C25 C35 C22 -1.1(7) no . . . .
C35 C25 C30 N2 177.1(4) no . . . .
C35 C25 C30 C33 2.8(6) no . . . .
C1 C28 C34 C12 -174.9(3) no . . . .
N2 C30 C33 C5 -178.5(3) no . . . .
C25 C30 C33 C5 -4.5(6) 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 2.948(5) no . .
O1 C4 2.994(6) no . .
O1 C24 3.068(6) no . .
O1 C27 3.167(6) no . .
O1 C30 3.597(5) no . .
O1 C36 2.698(7) no . .
N1 C14 2.977(7) no . .
N1 C34 3.535(5) no . .
N2 C6 2.786(7) no . .
N2 C24 3.214(6) no . .
C1 C2 3.049(7) no . .
C1 C3 3.030(7) no . .
C1 C24 3.092(7) no . .
C2 C4 2.950(8) no . .
C3 C27 2.911(7) no . .
C4 C24 2.967(7) no . .
C4 C26 3.171(6) no . .
C5 C25 2.801(7) no . .
C11 C21 2.763(7) no . .
C12 C16 2.781(7) no . .
C13 C20 2.761(8) no . .
C15 C28 2.950(6) no . .
C15 C30 2.923(5) no . .
C15 C33 3.197(6) no . .
C15 C34 3.501(6) no . .
C17 C26 3.450(9) no . .
C17 C30 2.826(8) no . .
C21 C28 3.022(6) no . .
C22 C30 2.771(6) no . .
C25 C26 3.562(6) no . .
C25 C36 2.804(7) no . .
C26 C27 2.883(6) no . .
C26 C33 3.183(6) no . .
C27 C28 3.028(6) no . .
C33 C35 2.753(7) no . .
C33 C36 3.592(8) no . .
F1 C6 3.283(7) no . 1_655
F1 C17 3.353(8) no . 1_655
F1 C24 3.449(6) no . 3_646
F2 C11 3.479(6) no . 4_674
F2 C16 3.424(7) no . 4_674
F2 C24 3.596(6) no . 1_655
F3 C20 3.413(7) no . .
F3 C21 3.328(6) no . .
F3 C22 3.539(6) no . 2_567
F3 C35 3.590(6) no . 2_567
F4 C1 3.337(5) no . 3_646
F4 C5 3.284(6) no . .
F4 C33 3.221(5) no . .
F4 C34 3.457(6) no . 3_646
F8 C34 3.397(6) no . 3_646
F9 C16 3.466(7) no . 4_674
F9 C17 3.563(8) no . 3_656
F9 C36 3.461(7) no . 3_656
O1 C11 3.371(7) no . 4_574
O1 C13 3.483(6) no . 4_574
C1 F4 3.337(5) no . 3_656
C5 F4 3.284(6) no . .
C6 F1 3.283(7) no . 1_455
C11 F2 3.479(6) no . 4_675
C11 O1 3.371(7) no . 4_575
C13 O1 3.483(6) no . 4_575
C13 C27 3.561(6) no . 3_656
C16 F2 3.424(7) no . 4_675
C16 F9 3.466(7) no . 4_675
C17 F1 3.353(8) no . 1_455
C17 F9 3.563(8) no . 3_646
C20 F3 3.413(7) no . .
C21 F3 3.328(6) no . .
C21 C36 3.547(8) no . 3_656
C22 F3 3.539(6) no . 2_467
C24 F1 3.449(6) no . 3_656
C24 F2 3.596(6) no . 1_455
C27 C13 3.561(6) no . 3_646
C28 C33 3.597(6) no . 3_656
C33 F4 3.221(5) no . .
C33 C28 3.597(6) no . 3_646
C34 F4 3.457(6) no . 3_656
C34 F8 3.397(6) no . 3_656
C35 F3 3.590(6) no . 2_467
C36 F9 3.461(7) no . 3_646
C36 C21 3.547(8) no . 3_646
O1 H14 2.2896 no . .
O1 H15 3.4654 no . .
O1 H19 2.5186 no . .
O1 H20 2.7846 no . .
O1 H21 3.4439 no . .
O1 H23 3.1537 no . .
O1 H28 2.2550 no . .
O1 H29 3.2763 no . .
N1 H6 2.8863 no . .
N1 H10 3.3712 no . .
N1 H11 2.7323 no . .
N1 H12 3.3685 no . .
N1 H13 2.7568 no . .
N1 H17 3.2783 no . .
N1 H20 2.8557 no . .
N1 H21 3.3751 no . .
N1 H22 2.6763 no . .
N2 H19 3.4043 no . .
N2 H20 3.4824 no . .
N2 H21 3.0346 no . .
N2 H23 2.4940 no . .
N2 H24 3.0882 no . .
N2 H26 3.0798 no . .
N2 H27 2.9179 no . .
N2 H32 2.6351 no . .
C1 H7 2.5544 no . .
C1 H11 2.7108 no . .
C1 H13 2.7207 no . .
C1 H14 3.3025 no . .
C1 H15 2.5966 no . .
C1 H18 2.6527 no . .
C1 H19 3.3111 no . .
C1 H20 3.5994 no . .
C1 H22 2.7150 no . .
C1 H23 2.5490 no . .
C2 H6 3.4467 no . .
C2 H8 2.7137 no . .
C2 H12 3.3510 no . .
C2 H13 2.7249 no . .
C2 H14 3.2904 no . .
C3 H8 2.6766 no . .
C3 H9 3.3574 no . .
C3 H10 3.3678 no . .
C3 H11 2.7059 no . .
C3 H19 3.2107 no . .
C4 H8 2.6540 no . .
C4 H9 2.6485 no . .
C4 H11 3.2499 no . .
C4 H16 3.3694 no . .
C4 H17 2.7289 no . .
C4 H18 3.3226 no . .
C4 H19 2.6738 no . .
C4 H20 2.7624 no . .
C4 H22 3.0486 no . .
C4 H23 3.3533 no . .
C5 H5 3.5035 no . .
C5 H23 3.4233 no . .
C5 H33 3.2110 no . .
C6 H28 3.1989 no . .
C6 H29 3.0536 no . .
C6 H33 2.6804 no . .
C11 H4 3.2260 no . .
C12 H1 3.2392 no . .
C12 H4 3.2407 no . .
C12 H6 2.6761 no . .
C13 H3 3.2296 no . .
C13 H5 3.2433 no . .
C13 H7 2.6135 no . .
C14 H8 3.2283 no . .
C14 H14 2.7340 no . .
C14 H15 3.3536 no . .
C14 H18 3.3408 no . .
C14 H19 2.6680 no . .
C15 H6 3.3650 no . .
C15 H7 3.4547 no . .
C15 H8 3.3161 no . .
C15 H9 2.6483 no . .
C15 H14 2.6667 no . .
C15 H15 2.7506 no . .
C15 H18 2.6548 no . .
C15 H19 2.6257 no . .
C15 H32 2.9933 no . .
C16 H2 3.2358 no . .
C16 H5 3.2334 no . .
C20 H1 3.2273 no . .
C20 H30 3.5192 no . .
C21 H2 3.2433 no . .
C21 H3 3.2301 no . .
C21 H6 2.7418 no . .
C21 H7 3.3163 no . .
C21 H30 3.0784 no . .
C22 H32 3.2328 no . .
C24 H7 3.4374 no . .
C24 H9 2.7499 no . .
C24 H14 3.1118 no . .
C24 H15 2.6618 no . .
C25 H21 3.5170 no . .
C25 H23 3.5251 no . .
C25 H26 2.9396 no . .
C25 H27 3.2258 no . .
C25 H29 3.1641 no . .
C25 H31 3.2647 no . .
C25 H32 3.2639 no . .
C26 H14 2.8021 no . .
C26 H15 3.5679 no . .
C26 H18 3.1141 no . .
C26 H19 2.4792 no . .
C26 H20 2.5443 no . .
C26 H21 2.6645 no . .
C26 H22 3.2732 no . .
C26 H28 2.4170 no . .
C26 H29 3.0335 no . .
C26 H32 3.0447 no . .
C27 H6 2.8734 no . .
C27 H8 2.6781 no . .
C27 H9 3.3221 no . .
C27 H13 3.2420 no . .
C27 H14 2.7056 no . .
C27 H15 3.3147 no . .
C27 H16 3.3328 no . .
C27 H17 2.6869 no . .
C27 H23 2.7176 no . .
C27 H32 3.2949 no . .
C28 H5 2.7547 no . .
C28 H11 3.2730 no . .
C28 H18 2.6649 no . .
C28 H22 3.3699 no . .
C28 H23 2.4831 no . .
C28 H32 3.5230 no . .
C30 H21 3.1987 no . .
C30 H23 2.4516 no . .
C30 H24 2.9058 no . .
C30 H25 3.2303 no . .
C30 H26 3.3809 no . .
C30 H27 3.5582 no . .
C30 H28 3.2202 no . .
C30 H29 2.7379 no . .
C30 H30 3.2407 no . .
C30 H33 3.2283 no . .
C33 H18 3.4116 no . .
C33 H23 2.4261 no . .
C33 H31 3.2282 no . .
C34 H2 2.6116 no . .
C34 H5 2.6755 no . .
C34 H8 3.0594 no . .
C34 H9 2.4712 no . .
C34 H22 3.3819 no . .
C34 H23 2.8777 no . .
C35 H24 2.9715 no . .
C35 H25 2.5986 no . .
C35 H30 3.2165 no . .
C36 H24 3.0099 no . .
C36 H25 3.2503 no . .
H1 H2 2.3115 no . .
H1 H3 2.3086 no . .
H2 H7 2.4077 no . .
H3 H4 2.3201 no . .
H4 H5 2.2985 no . .
H5 H6 2.2211 no . .
H5 H7 3.5700 no . .
H5 H30 2.8703 no . .
H5 H32 3.4902 no . .
H6 H7 2.7182 no . .
H6 H8 2.4091 no . .
H6 H9 2.8266 no . .
H6 H11 2.9938 no . .
H6 H18 2.2848 no . .
H6 H23 2.8252 no . .
H6 H32 3.2306 no . .
H7 H8 3.2304 no . .
H7 H9 2.2052 no . .
H7 H22 2.8044 no . .
H7 H23 2.9747 no . .
H8 H10 3.5911 no . .
H8 H11 2.1543 no . .
H8 H12 3.5599 no . .
H8 H13 2.1364 no . .
H8 H14 3.5576 no . .
H8 H15 2.8549 no . .
H8 H18 2.9322 no . .
H8 H19 3.5645 no . .
H8 H22 3.5547 no . .
H8 H23 3.4525 no . .
H9 H11 3.5920 no . .
H9 H13 2.9919 no . .
H9 H14 3.4998 no . .
H9 H15 2.4036 no . .
H9 H18 3.5386 no . .
H9 H20 3.2476 no . .
H9 H21 3.4923 no . .
H9 H22 2.1189 no . .
H9 H23 2.8021 no . .
H10 H16 2.3881 no . .
H10 H17 2.3629 no . .
H10 H18 2.3426 no . .
H10 H19 2.3262 no . .
H11 H12 3.5892 no . .
H11 H13 2.5502 no . .
H11 H16 2.3588 no . .
H11 H17 2.8322 no . .
H11 H18 2.3249 no . .
H11 H19 2.7988 no . .
H12 H14 2.3392 no . .
H12 H15 2.3838 no . .
H12 H16 2.3750 no . .
H12 H17 2.3435 no . .
H13 H14 2.8357 no . .
H13 H15 2.3328 no . .
H13 H16 2.3607 no . .
H13 H17 2.8426 no . .
H14 H17 2.5828 no . .
H14 H18 3.5857 no . .
H14 H19 2.5334 no . .
H14 H20 2.7060 no . .
H14 H22 3.4511 no . .
H14 H23 3.5838 no . .
H15 H19 3.5637 no . .
H15 H20 2.3672 no . .
H15 H22 2.5521 no . .
H15 H23 3.5685 no . .
H16 H19 3.5464 no . .
H17 H18 3.5653 no . .
H17 H19 2.4885 no . .
H18 H23 2.5314 no . .
H18 H32 2.5740 no . .
H19 H23 3.0029 no . .
H19 H32 3.3761 no . .
H20 H23 2.8257 no . .
H21 H23 2.2812 no . .
H21 H24 3.1280 no . .
H22 H23 2.4088 no . .
H23 H32 2.2794 no . .
H24 H26 2.7632 no . .
H24 H27 2.1917 no . .
H24 H28 3.4824 no . .
H24 H33 3.0538 no . .
H25 H26 2.1855 no . .
H25 H27 2.5555 no . .
H25 H29 3.5917 no . .
H25 H33 2.4451 no . .
H26 H28 2.3986 no . .
H26 H29 1.9417 no . .
H27 H28 1.9341 no . .
H27 H29 2.5723 no . .
H30 H31 2.3068 no . .
H30 H32 2.3115 no . .
H31 H33 2.2976 no . .
P1 H3 3.3470 no . 4_674
P1 H5 3.3524 no . .
P1 H7 3.5148 no . 3_646
P1 H9 3.4845 no . 3_646
P1 H24 3.5486 no . 1_655
F1 H7 3.3991 no . 3_646
F1 H9 2.7241 no . 3_646
F1 H15 3.4387 no . 3_646
F1 H22 2.5452 no . 3_646
F1 H24 2.7137 no . 1_655
F1 H25 3.3632 no . 1_655
F1 H27 2.6793 no . 1_655
F1 H31 2.7846 no . 2_567
F1 H33 3.5774 no . 2_567
F2 H1 2.8910 no . 4_674
F2 H3 2.7788 no . 4_674
F2 H20 3.1872 no . 1_655
F2 H21 3.0969 no . 1_655
F2 H24 2.8751 no . 1_655
F2 H26 3.0322 no . 3_656
F2 H27 2.9855 no . 1_655
F3 H4 2.8275 no . .
F3 H5 2.6726 no . .
F3 H16 3.2003 no . 4_675
F3 H24 3.3634 no . 1_655
F3 H26 3.4461 no . 3_656
F3 H29 3.0386 no . 3_656
F3 H31 2.9718 no . 2_567
F3 H33 3.0682 no . 2_567
F4 H5 2.8369 no . .
F4 H6 3.5244 no . .
F4 H7 2.9005 no . 3_646
F4 H8 3.3772 no . 3_646
F4 H9 2.5969 no . 3_646
F4 H18 3.4071 no . .
F4 H30 2.7231 no . .
F4 H32 2.6118 no . .
F4 H33 3.3493 no . 2_567
F8 H1 3.5460 no . 4_674
F8 H2 2.9954 no . 3_646
F8 H3 2.9439 no . 4_674
F8 H7 2.5248 no . 3_646
F8 H9 3.4276 no . 3_646
F8 H17 3.1070 no . 2_566
F8 H22 3.4376 no . 3_646
F8 H27 3.5807 no . 1_655
F9 H3 2.5377 no . 4_674
F9 H5 2.7534 no . .
F9 H6 2.7659 no . .
F9 H18 3.1536 no . .
F9 H26 2.7687 no . 3_656
F9 H29 2.6158 no . 3_656
O1 H1 2.7276 no . 4_574
O1 H2 2.9712 no . 4_574
O1 H10 3.0784 no . 2_466
C2 H2 3.5406 no . 3_646
C2 H4 3.3567 no . 4_674
C2 H28 3.5071 no . 2_566
C3 H21 3.5900 no . 4_574
C4 H2 3.3977 no . 4_574
C5 H8 3.0064 no . 3_646
C5 H33 3.5875 no . 2_567
C6 H31 3.2257 no . 2_467
C11 H10 3.5001 no . 3_656
C11 H14 3.3883 no . 4_575
C11 H17 3.4241 no . 3_656
C11 H19 2.9868 no . 3_656
C11 H20 3.0605 no . 4_575
C12 H19 3.5115 no . 3_656
C12 H29 3.5661 no . 3_656
C13 H10 3.3571 no . 3_656
C13 H14 2.9475 no . 4_575
C13 H18 3.5397 no . 3_656
C13 H19 2.8873 no . 3_656
C14 H27 3.4906 no . 2_566
C14 H28 3.1288 no . 2_566
C16 H10 3.5327 no . 4_675
C16 H25 3.2896 no . 2_567
C16 H26 3.4426 no . 2_567
C17 H16 3.4549 no . 2_466
C20 H10 3.4418 no . 4_675
C20 H11 3.5859 no . 4_675
C20 H25 3.2114 no . 2_567
C20 H28 3.5471 no . 3_656
C20 H29 3.3705 no . 3_656
C20 H33 3.3649 no . 2_567
C21 H29 2.8519 no . 3_656
C22 H8 3.5111 no . 3_646
C22 H15 3.4208 no . 4_575
C22 H25 3.4857 no . 2_567
C24 H1 3.5489 no . 4_574
C24 H12 3.5322 no . 4_575
C24 H27 3.5969 no . 3_556
C25 H12 3.5025 no . 4_575
C25 H13 3.5296 no . 4_575
C26 H1 3.4315 no . 4_574
C27 H2 3.4139 no . 3_646
C28 H32 3.4219 no . 3_656
C33 H8 3.2140 no . 3_646
C34 H32 3.3577 no . 3_656
C35 H4 3.1481 no . 2_467
C35 H12 3.4223 no . 4_575
C35 H13 3.1964 no . 4_575
C36 H5 3.3607 no . 3_646
C36 H16 3.2799 no . 2_466
H1 F2 2.8910 no . 4_675
H1 F8 3.5460 no . 4_675
H1 O1 2.7276 no . 4_575
H1 C24 3.5489 no . 4_575
H1 C26 3.4315 no . 4_575
H1 H10 3.1095 no . 3_656
H1 H14 3.3130 no . 4_575
H1 H17 2.8908 no . 3_656
H1 H19 3.1172 no . 3_656
H1 H20 2.6862 no . 4_575
H1 H28 3.4026 no . 4_575
H2 F8 2.9954 no . 3_656
H2 O1 2.9712 no . 4_575
H2 C2 3.5406 no . 3_656
H2 C4 3.3977 no . 4_575
H2 C27 3.4139 no . 3_656
H2 H10 2.8515 no . 3_656
H2 H14 2.5227 no . 4_575
H2 H15 3.5771 no . 4_575
H2 H18 3.2631 no . 3_656
H2 H19 2.9650 no . 3_656
H3 P1 3.3470 no . 4_675
H3 F2 2.7788 no . 4_675
H3 F8 2.9439 no . 4_675
H3 F9 2.5377 no . 4_675
H3 H10 3.2118 no . 4_675
H3 H11 3.4735 no . 4_675
H3 H25 3.2853 no . 2_567
H3 H26 2.9201 no . 2_567
H4 F3 2.8275 no . .
H4 C2 3.3567 no . 4_675
H4 C35 3.1481 no . 2_567
H4 H10 3.0547 no . 4_675
H4 H11 2.8720 no . 4_675
H4 H16 3.4802 no . 4_675
H4 H25 3.1296 no . 2_567
H4 H28 3.4652 no . 3_656
H4 H29 3.4171 no . 3_656
H4 H33 2.7731 no . 2_567
H5 P1 3.3524 no . .
H5 F3 2.6726 no . .
H5 F4 2.8369 no . .
H5 F9 2.7534 no . .
H5 C36 3.3607 no . 3_656
H5 H28 3.5535 no . 3_656
H5 H29 2.5009 no . 3_656
H6 F4 3.5244 no . .
H6 F9 2.7659 no . .
H6 H29 3.0368 no . 3_656
H7 P1 3.5148 no . 3_656
H7 F1 3.3991 no . 3_656
H7 F4 2.9005 no . 3_656
H7 F8 2.5248 no . 3_656
H7 H12 3.4213 no . 4_575
H7 H32 3.4769 no . 3_656
H8 F4 3.3772 no . 3_656
H8 C5 3.0064 no . 3_656
H8 C22 3.5111 no . 3_656
H8 C33 3.2140 no . 3_656
H8 H30 3.0282 no . 3_656
H8 H32 3.3713 no . 3_656
H9 P1 3.4845 no . 3_656
H9 F1 2.7241 no . 3_656
H9 F4 2.5969 no . 3_656
H9 F8 3.4276 no . 3_656
H9 H30 3.5752 no . 3_656
H10 O1 3.0784 no . 2_566
H10 C11 3.5000 no . 3_646
H10 C13 3.3571 no . 3_646
H10 C16 3.5327 no . 4_674
H10 C20 3.4418 no . 4_674
H10 H1 3.1095 no . 3_646
H10 H2 2.8515 no . 3_646
H10 H3 3.2118 no . 4_674
H10 H4 3.0547 no . 4_674
H10 H28 2.9915 no . 2_566
H11 C20 3.5859 no . 4_674
H11 H3 3.4735 no . 4_674
H11 H4 2.8720 no . 4_674
H12 C24 3.5322 no . 4_574
H12 C25 3.5025 no . 4_574
H12 C35 3.4223 no . 4_574
H12 H7 3.4213 no . 4_574
H12 H21 2.8159 no . 4_574
H12 H22 3.4854 no . 4_574
H13 C25 3.5296 no . 4_574
H13 C35 3.1964 no . 4_574
H13 H24 3.3084 no . 4_574
H13 H30 3.5175 no . 3_656
H13 H31 3.5526 no . 3_656
H13 H33 2.9911 no . 4_574
H14 C11 3.3883 no . 4_574
H14 C13 2.9475 no . 4_574
H14 H1 3.3130 no . 4_574
H14 H2 2.5227 no . 4_574
H15 F1 3.4387 no . 3_656
H15 C22 3.4208 no . 4_574
H15 H2 3.5771 no . 4_574
H15 H31 3.2324 no . 4_574
H15 H33 3.5921 no . 4_574
H16 F3 3.2003 no . 4_674
H16 C17 3.4549 no . 2_566
H16 C36 3.2799 no . 2_566
H16 H4 3.4802 no . 4_674
H16 H21 3.3505 no . 4_574
H16 H26 3.4211 no . 2_566
H16 H27 2.9219 no . 2_566
H16 H28 2.5349 no . 2_566
H16 H29 3.4402 no . 2_566
H17 F8 3.1070 no . 2_466
H17 C11 3.4241 no . 3_646
H17 H1 2.8908 no . 3_646
H17 H27 3.1559 no . 2_566
H17 H28 3.0598 no . 2_566
H18 F4 3.4071 no . .
H18 F9 3.1536 no . .
H18 C13 3.5397 no . 3_646
H18 H2 3.2631 no . 3_646
H19 C11 2.9868 no . 3_646
H19 C12 3.5115 no . 3_646
H19 C13 2.8873 no . 3_646
H19 H1 3.1172 no . 3_646
H19 H2 2.9650 no . 3_646
H20 F2 3.1872 no . 1_455
H20 C11 3.0605 no . 4_574
H20 H1 2.6862 no . 4_574
H20 H26 3.2403 no . 3_556
H20 H27 3.5507 no . 3_556
H21 F2 3.0969 no . 1_455
H21 C3 3.5900 no . 4_575
H21 H12 2.8159 no . 4_575
H21 H16 3.3505 no . 4_575
H21 H26 3.5074 no . 3_556
H21 H27 3.5196 no . 3_556
H22 F1 2.5452 no . 3_656
H22 F8 3.4376 no . 3_656
H22 H12 3.4854 no . 4_575
H22 H26 3.5665 no . 3_556
H22 H27 3.1489 no . 3_556
H24 P1 3.5486 no . 1_455
H24 F1 2.7137 no . 1_455
H24 F2 2.8751 no . 1_455
H24 F3 3.3634 no . 1_455
H24 H13 3.3084 no . 4_575
H24 H31 2.7900 no . 2_467
H25 F1 3.3632 no . 1_455
H25 C16 3.2896 no . 2_467
H25 C20 3.2114 no . 2_467
H25 C22 3.4857 no . 2_467
H25 H3 3.2853 no . 2_467
H25 H4 3.1296 no . 2_467
H25 H30 3.1237 no . 2_467
H25 H31 2.7720 no . 2_467
H26 F2 3.0322 no . 3_646
H26 F3 3.4461 no . 3_646
H26 F9 2.7687 no . 3_646
H26 C16 3.4426 no . 2_467
H26 H3 2.9201 no . 2_467
H26 H16 3.4211 no . 2_466
H26 H20 3.2403 no . 3_546
H26 H21 3.5074 no . 3_546
H26 H22 3.5665 no . 3_546
H27 F1 2.6793 no . 1_455
H27 F2 2.9855 no . 1_455
H27 F8 3.5807 no . 1_455
H27 C14 3.4906 no . 2_466
H27 C24 3.5969 no . 3_546
H27 H16 2.9219 no . 2_466
H27 H17 3.1559 no . 2_466
H27 H20 3.5507 no . 3_546
H27 H21 3.5196 no . 3_546
H27 H22 3.1489 no . 3_546
H28 C2 3.5071 no . 2_466
H28 C14 3.1288 no . 2_466
H28 C20 3.5471 no . 3_646
H28 H1 3.4026 no . 4_574
H28 H4 3.4652 no . 3_646
H28 H5 3.5535 no . 3_646
H28 H10 2.9915 no . 2_466
H28 H16 2.5349 no . 2_466
H28 H17 3.0598 no . 2_466
H29 F3 3.0386 no . 3_646
H29 F9 2.6158 no . 3_646
H29 C12 3.5661 no . 3_646
H29 C20 3.3705 no . 3_646
H29 C21 2.8519 no . 3_646
H29 H4 3.4171 no . 3_646
H29 H5 2.5009 no . 3_646
H29 H6 3.0368 no . 3_646
H29 H16 3.4402 no . 2_466
H30 F4 2.7231 no . .
H30 H8 3.0282 no . 3_646
H30 H9 3.5752 no . 3_646
H30 H13 3.5175 no . 3_646
H30 H25 3.1237 no . 2_567
H30 H33 2.7485 no . 2_567
H31 F1 2.7846 no . 2_467
H31 F3 2.9718 no . 2_467
H31 C6 3.2257 no . 2_567
H31 H13 3.5526 no . 3_646
H31 H15 3.2324 no . 4_575
H31 H24 2.7900 no . 2_567
H31 H25 2.7720 no . 2_567
H32 F4 2.6118 no . .
H32 C28 3.4219 no . 3_646
H32 C34 3.3577 no . 3_646
H32 H7 3.4769 no . 3_646
H32 H8 3.3713 no . 3_646
H33 F1 3.5774 no . 2_467
H33 F3 3.0682 no . 2_467
H33 F4 3.3493 no . 2_467
H33 C5 3.5875 no . 2_467
H33 C20 3.3649 no . 2_467
H33 H4 2.7731 no . 2_467
H33 H13 2.9911 no . 4_575
H33 H15 3.5921 no . 4_575
H33 H30 2.7485 no . 2_467

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

#==============================================================================
# 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 995319'
#######################################################################
#
#                 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_20140331

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

_chemical_formula_sum            'C32 H36 N2 O3'
_chemical_formula_moiety         'C32 H36 N2 O3'
_chemical_formula_weight         496.65
_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                   11.0902(3)
_cell_length_b                   11.2800(3)
_cell_length_c                   12.2160(3)
_cell_angle_alpha                92.9461(12)
_cell_angle_beta                 100.8627(11)
_cell_angle_gamma                117.8884(12)
_cell_volume                     1309.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8895
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    143
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      143
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10978
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_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             5557
_reflns_number_gt                4437
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1041
_refine_ls_wR_factor_ref         0.3840
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5557
_refine_ls_number_parameters     376
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0400Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         1.110
_refine_diff_density_min         -0.505
_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)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# 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
O1 O 1.00330(18) 0.53328(19) 0.33823(17) 0.0377(5) Uani 1.0 2 d . . .
O2 O 0.5540(3) 0.3231(3) -0.21656(17) 0.0423(6) Uani 1.0 2 d . . .
O3 O 0.5749(2) 0.16450(19) -0.10970(18) 0.0409(6) Uani 1.0 2 d . . .
N1 N 0.9569(2) 0.6863(2) 0.25465(19) 0.0315(6) Uani 1.0 2 d . . .
N2 N 0.7058(2) 0.4245(3) 0.1312(2) 0.0339(6) Uani 1.0 2 d . . .
C1 C 1.0978(3) 0.7963(3) 0.3004(3) 0.0313(6) Uani 1.0 2 d . . .
C2 C 0.8690(3) 0.7281(3) 0.1788(2) 0.0311(6) Uani 1.0 2 d . . .
C3 C 0.9360(3) 0.7815(3) 0.0839(2) 0.0307(6) Uani 1.0 2 d . . .
C4 C 1.0827(3) 0.8601(3) 0.1089(3) 0.0346(7) Uani 1.0 2 d . . .
C5 C 1.1608(3) 0.8865(3) 0.2274(3) 0.0344(7) Uani 1.0 2 d . . .
C6 C 1.1678(3) 0.8174(3) 0.4123(3) 0.0351(7) Uani 1.0 2 d . . .
C7 C 1.2998(3) 0.9292(3) 0.4538(3) 0.0390(7) Uani 1.0 2 d . . .
C8 C 1.3634(3) 1.0228(3) 0.3846(3) 0.0440(8) Uani 1.0 2 d . . .
C9 C 1.2936(3) 1.0016(3) 0.2748(3) 0.0377(7) Uani 1.0 2 d . . .
C10 C 1.1495(3) 0.9123(3) 0.0220(3) 0.0398(7) Uani 1.0 2 d . . .
C11 C 0.8568(3) 0.7593(3) -0.0256(3) 0.0364(7) Uani 1.0 2 d . . .
C12 C 0.9235(3) 0.8144(3) -0.1104(3) 0.0402(8) Uani 1.0 2 d . . .
C13 C 1.0702(3) 0.8912(4) -0.0843(3) 0.0424(8) Uani 1.0 2 d . . .
C14 C 0.9176(3) 0.5614(3) 0.2862(3) 0.0335(7) Uani 1.0 2 d . . .
C15 C 0.7557(3) 0.4499(3) 0.2555(3) 0.0344(7) Uani 1.0 2 d . . .
C16 C 0.6727(3) 0.5084(3) 0.3134(2) 0.0297(6) Uani 1.0 2 d . . .
C17 C 0.5519(3) 0.4039(3) 0.3561(3) 0.0372(7) Uani 1.0 2 d . . .
C18 C 0.4218(3) 0.3819(3) 0.3277(3) 0.0435(8) Uani 1.0 2 d . . .
C19 C 0.5560(3) 0.3233(3) 0.0867(3) 0.0378(7) Uani 1.0 2 d . . .
C20 C 0.5110(3) 0.3287(3) -0.0377(3) 0.0406(8) Uani 1.0 2 d . . .
C21 C 0.5961(3) 0.2987(3) -0.1078(3) 0.0345(7) Uani 1.0 2 d . . .
C22 C 0.7541(3) 0.3916(3) -0.0537(3) 0.0388(7) Uani 1.0 2 d . . .
C23 C 0.7895(3) 0.3850(3) 0.0707(3) 0.0374(7) Uani 1.0 2 d . . .
C24 C 0.4374(3) 0.0595(3) -0.1596(3) 0.0508(8) Uani 1.0 2 d . . .
C25 C 0.7626(3) 0.7463(3) 0.4124(3) 0.0346(7) Uani 1.0 2 d . . .
C26 C 0.7637(3) 0.6234(3) 0.41362(19) 0.0284(6) Uani 1.0 2 d . . .
C27 C 0.8436(3) 0.6074(3) 0.5094(3) 0.0372(7) Uani 1.0 2 d . . .
C28 C 0.9222(3) 0.7137(3) 0.5973(3) 0.0363(7) Uani 1.0 2 d . . .
C29 C 0.9252(3) 0.8388(3) 0.5957(3) 0.0406(8) Uani 1.0 2 d . . .
C30 C 0.8438(3) 0.8533(3) 0.5013(3) 0.0379(7) Uani 1.0 2 d . . .
C31 C 0.7470(3) 0.3233(3) 0.3033(3) 0.0375(7) Uani 1.0 2 d . . .
C32 C 0.6267(4) 0.3121(4) -0.2972(3) 0.0538(10) Uani 1.0 2 d . . .
H1 H 1.3470 0.9424 0.5286 0.0441 Uiso 1.0 2 calc R . .
H2 H 1.4518 1.0981 0.4129 0.0515 Uiso 1.0 2 calc R . .
H3 H 1.3351 1.0638 0.2282 0.0437 Uiso 1.0 2 calc R . .
H4 H 1.1251 0.7569 0.4596 0.0422 Uiso 1.0 2 calc R . .
H5 H 1.2471 0.9616 0.0375 0.0484 Uiso 1.0 2 calc R . .
H6 H 1.1147 0.9266 -0.1415 0.0531 Uiso 1.0 2 calc R . .
H7 H 0.8703 0.7999 -0.1833 0.0505 Uiso 1.0 2 calc R . .
H8 H 0.7593 0.7081 -0.0414 0.0457 Uiso 1.0 2 calc R . .
H9 H 0.8602 0.7974 0.2214 0.0374 Uiso 1.0 2 calc R . .
H10 H 0.7769 0.6492 0.1501 0.0374 Uiso 1.0 2 calc R . .
H11 H 0.6508 0.2524 0.2843 0.0459 Uiso 1.0 2 calc R . .
H12 H 0.7816 0.3442 0.3839 0.0465 Uiso 1.0 2 calc R . .
H13 H 0.8025 0.2935 0.2707 0.0463 Uiso 1.0 2 calc R . .
H14 H 0.5022 0.3445 0.1305 0.0433 Uiso 1.0 2 calc R . .
H15 H 0.5237 0.4187 -0.0451 0.0518 Uiso 1.0 2 calc R . .
H16 H 0.7690 0.2938 0.0827 0.0442 Uiso 1.0 2 calc R . .
H17 H 0.7796 0.4843 -0.0641 0.0473 Uiso 1.0 2 calc R . .
H18 H 0.5752 0.3068 -0.3716 0.0712 Uiso 1.0 2 calc R . .
H19 H 0.6352 0.2315 -0.2930 0.0718 Uiso 1.0 2 calc R . .
H20 H 0.7187 0.3902 -0.2818 0.0720 Uiso 1.0 2 calc R . .
H21 H 0.4392 -0.0235 -0.1771 0.0535 Uiso 1.0 2 calc R . .
H22 H 0.4009 0.0829 -0.2277 0.0535 Uiso 1.0 2 calc R . .
H23 H 0.3784 0.0476 -0.1082 0.0535 Uiso 1.0 2 calc R . .
H24 H 0.7060 0.7565 0.3513 0.0435 Uiso 1.0 2 calc R . .
H25 H 0.8441 0.9356 0.4984 0.0455 Uiso 1.0 2 calc R . .
H26 H 0.9805 0.9105 0.6551 0.0483 Uiso 1.0 2 calc R . .
H27 H 0.9742 0.7017 0.6606 0.0422 Uiso 1.0 2 calc R . .
H28 H 0.8431 0.5249 0.5122 0.0476 Uiso 1.0 2 calc R . .
H29 H 0.5448 0.2343 0.0969 0.0434 Uiso 1.0 2 calc R . .
H30 H 0.4127 0.2618 -0.0667 0.0521 Uiso 1.0 2 calc R . .
H31 H 0.8063 0.3610 -0.0916 0.0480 Uiso 1.0 2 calc R . .
H32 H 0.8879 0.4479 0.1044 0.0440 Uiso 1.0 2 calc R . .
H33 H 0.5714 0.3525 0.4064 0.0453 Uiso 1.0 2 calc R . .
H34 H 0.629(4) 0.541(3) 0.246(3) 0.0302 Uiso 1.0 2 d . . .
H35 H 0.333(4) 0.312(3) 0.368(3) 0.0302 Uiso 1.0 2 d . . .
H36 H 0.402(3) 0.439(3) 0.282(3) 0.0302 Uiso 1.0 2 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR88 (Giacovazzo, et al., 1989)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C14 1.218(4) yes . .
O2 C21 1.408(4) yes . .
O2 C32 1.420(6) yes . .
O3 C21 1.417(4) yes . .
O3 C24 1.409(3) yes . .
N1 C1 1.442(3) yes . .
N1 C2 1.472(4) yes . .
N1 C14 1.366(4) yes . .
N2 C15 1.477(4) yes . .
N2 C19 1.477(3) yes . .
N2 C23 1.489(5) yes . .
C1 C5 1.408(4) yes . .
C1 C6 1.387(4) yes . .
C2 C3 1.496(4) yes . .
C3 C4 1.400(4) yes . .
C3 C11 1.393(4) yes . .
C4 C5 1.476(4) yes . .
C4 C10 1.405(5) yes . .
C5 C9 1.415(3) yes . .
C6 C7 1.385(3) yes . .
C7 C8 1.395(5) yes . .
C8 C9 1.364(5) yes . .
C10 C13 1.363(5) yes . .
C11 C12 1.390(5) yes . .
C12 C13 1.399(4) yes . .
C14 C15 1.591(3) yes . .
C15 C16 1.596(5) yes . .
C15 C31 1.539(5) yes . .
C16 C17 1.519(4) yes . .
C16 C26 1.532(3) yes . .
C17 C18 1.315(5) yes . .
C19 C20 1.520(5) yes . .
C20 C21 1.521(5) yes . .
C21 C22 1.543(4) yes . .
C22 C23 1.511(5) yes . .
C25 C26 1.393(5) yes . .
C25 C30 1.388(4) yes . .
C26 C27 1.403(4) yes . .
C27 C28 1.374(4) yes . .
C28 C29 1.397(5) yes . .
C29 C30 1.392(5) yes . .
C2 H9 0.970 no . .
C2 H10 0.970 no . .
C6 H4 0.930 no . .
C7 H1 0.930 no . .
C8 H2 0.930 no . .
C9 H3 0.930 no . .
C10 H5 0.930 no . .
C11 H8 0.930 no . .
C12 H7 0.930 no . .
C13 H6 0.930 no . .
C16 H34 1.04(4) no . .
C17 H33 0.930 no . .
C18 H35 1.15(3) no . .
C18 H36 0.95(4) no . .
C19 H14 0.970 no . .
C19 H29 0.970 no . .
C20 H15 0.970 no . .
C20 H30 0.970 no . .
C22 H17 0.970 no . .
C22 H31 0.970 no . .
C23 H16 0.970 no . .
C23 H32 0.970 no . .
C24 H21 0.960 no . .
C24 H22 0.960 no . .
C24 H23 0.960 no . .
C25 H24 0.930 no . .
C27 H28 0.930 no . .
C28 H27 0.930 no . .
C29 H26 0.930 no . .
C30 H25 0.930 no . .
C31 H11 0.960 no . .
C31 H12 0.960 no . .
C31 H13 0.960 no . .
C32 H18 0.960 no . .
C32 H19 0.960 no . .
C32 H20 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C21 O2 C32 116.4(3) yes . . .
C21 O3 C24 115.9(3) yes . . .
C1 N1 C2 112.5(2) yes . . .
C1 N1 C14 119.9(3) yes . . .
C2 N1 C14 127.53(18) yes . . .
C15 N2 C19 115.1(3) yes . . .
C15 N2 C23 113.8(3) yes . . .
C19 N2 C23 107.9(2) yes . . .
N1 C1 C5 117.1(3) yes . . .
N1 C1 C6 122.3(3) yes . . .
C5 C1 C6 120.55(19) yes . . .
N1 C2 C3 109.1(3) yes . . .
C2 C3 C4 117.9(3) yes . . .
C2 C3 C11 122.0(3) yes . . .
C4 C3 C11 120.1(3) yes . . .
C3 C4 C5 117.8(3) yes . . .
C3 C4 C10 119.5(3) yes . . .
C5 C4 C10 122.6(3) yes . . .
C1 C5 C4 118.75(19) yes . . .
C1 C5 C9 117.2(3) yes . . .
C4 C5 C9 124.0(3) yes . . .
C1 C6 C7 120.1(3) yes . . .
C6 C7 C8 120.8(3) yes . . .
C7 C8 C9 118.7(2) yes . . .
C5 C9 C8 122.6(3) yes . . .
C4 C10 C13 119.5(3) yes . . .
C3 C11 C12 119.9(3) yes . . .
C11 C12 C13 119.2(3) yes . . .
C10 C13 C12 121.7(3) yes . . .
O1 C14 N1 121.7(2) yes . . .
O1 C14 C15 118.8(3) yes . . .
N1 C14 C15 119.4(3) yes . . .
N2 C15 C14 107.3(3) yes . . .
N2 C15 C16 110.7(3) yes . . .
N2 C15 C31 112.6(3) yes . . .
C14 C15 C16 108.4(2) yes . . .
C14 C15 C31 106.5(3) yes . . .
C16 C15 C31 111.0(3) yes . . .
C15 C16 C17 115.0(3) yes . . .
C15 C16 C26 114.9(2) yes . . .
C17 C16 C26 105.5(2) yes . . .
C16 C17 C18 124.6(3) yes . . .
N2 C19 C20 109.6(3) yes . . .
C19 C20 C21 112.1(3) yes . . .
O2 C21 O3 111.8(3) yes . . .
O2 C21 C20 105.1(3) yes . . .
O2 C21 C22 112.9(3) yes . . .
O3 C21 C20 112.9(3) yes . . .
O3 C21 C22 105.0(3) yes . . .
C20 C21 C22 109.1(3) yes . . .
C21 C22 C23 111.5(3) yes . . .
N2 C23 C22 110.6(3) yes . . .
C26 C25 C30 121.1(3) yes . . .
C16 C26 C25 119.2(3) yes . . .
C16 C26 C27 122.2(3) yes . . .
C25 C26 C27 118.5(3) yes . . .
C26 C27 C28 119.7(3) yes . . .
C27 C28 C29 122.3(3) yes . . .
C28 C29 C30 117.7(3) yes . . .
C25 C30 C29 120.6(3) yes . . .
N1 C2 H9 108.918 no . . .
N1 C2 H10 108.147 no . . .
C3 C2 H9 110.705 no . . .
C3 C2 H10 110.511 no . . .
H9 C2 H10 109.435 no . . .
C1 C6 H4 119.680 no . . .
C7 C6 H4 120.244 no . . .
C6 C7 H1 119.857 no . . .
C8 C7 H1 119.316 no . . .
C7 C8 H2 120.610 no . . .
C9 C8 H2 120.664 no . . .
C5 C9 H3 118.167 no . . .
C8 C9 H3 119.260 no . . .
C4 C10 H5 119.954 no . . .
C13 C10 H5 120.551 no . . .
C3 C11 H8 119.686 no . . .
C12 C11 H8 120.380 no . . .
C11 C12 H7 119.777 no . . .
C13 C12 H7 121.032 no . . .
C10 C13 H6 119.331 no . . .
C12 C13 H6 118.994 no . . .
C15 C16 H34 102(3) no . . .
C17 C16 H34 107.2(17) no . . .
C26 C16 H34 112.0(16) no . . .
C16 C17 H33 117.661 no . . .
C18 C17 H33 117.763 no . . .
C17 C18 H35 124.7(19) no . . .
C17 C18 H36 118.4(19) no . . .
H35 C18 H36 116(3) no . . .
N2 C19 H14 107.839 no . . .
N2 C19 H29 108.018 no . . .
C20 C19 H14 111.155 no . . .
C20 C19 H29 110.758 no . . .
H14 C19 H29 109.384 no . . .
C19 C20 H15 108.757 no . . .
C19 C20 H30 109.370 no . . .
C21 C20 H15 108.845 no . . .
C21 C20 H30 108.211 no . . .
H15 C20 H30 109.499 no . . .
C21 C22 H17 109.093 no . . .
C21 C22 H31 108.015 no . . .
C23 C22 H17 109.775 no . . .
C23 C22 H31 108.925 no . . .
H17 C22 H31 109.497 no . . .
N2 C23 H16 107.982 no . . .
N2 C23 H32 107.287 no . . .
C22 C23 H16 111.014 no . . .
C22 C23 H32 110.445 no . . .
H16 C23 H32 109.410 no . . .
O3 C24 H21 109.451 no . . .
O3 C24 H22 109.351 no . . .
O3 C24 H23 109.692 no . . .
H21 C24 H22 109.443 no . . .
H21 C24 H23 109.445 no . . .
H22 C24 H23 109.445 no . . .
C26 C25 H24 119.376 no . . .
C30 C25 H24 119.564 no . . .
C26 C27 H28 119.415 no . . .
C28 C27 H28 120.891 no . . .
C27 C28 H27 118.925 no . . .
C29 C28 H27 118.761 no . . .
C28 C29 H26 121.339 no . . .
C30 C29 H26 120.929 no . . .
C25 C30 H25 120.122 no . . .
C29 C30 H25 119.236 no . . .
C15 C31 H11 108.963 no . . .
C15 C31 H12 110.163 no . . .
C15 C31 H13 109.375 no . . .
H11 C31 H12 109.447 no . . .
H11 C31 H13 109.444 no . . .
H12 C31 H13 109.434 no . . .
O2 C32 H18 109.484 no . . .
O2 C32 H19 109.297 no . . .
O2 C32 H20 109.717 no . . .
H18 C32 H19 109.444 no . . .
H18 C32 H20 109.443 no . . .
H19 C32 H20 109.442 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
C32 O2 C21 O3 -61.7(3) no . . . .
C32 O2 C21 C20 175.4(2) no . . . .
C32 O2 C21 C22 56.5(4) no . . . .
C24 O3 C21 O2 -55.1(4) no . . . .
C24 O3 C21 C20 63.2(3) no . . . .
C24 O3 C21 C22 -178.0(3) no . . . .
C1 N1 C2 C3 58.6(3) no . . . .
C2 N1 C1 C5 -38.9(4) no . . . .
C2 N1 C1 C6 138.4(3) no . . . .
C1 N1 C14 O1 -11.5(5) no . . . .
C1 N1 C14 C15 167.8(3) no . . . .
C14 N1 C1 C5 143.0(3) no . . . .
C14 N1 C1 C6 -39.7(5) no . . . .
C2 N1 C14 O1 170.7(3) no . . . .
C2 N1 C14 C15 -10.0(5) no . . . .
C14 N1 C2 C3 -123.5(3) no . . . .
C15 N2 C19 C20 168.0(3) no . . . .
C19 N2 C15 C14 -179.7(3) no . . . .
C19 N2 C15 C16 -61.5(3) no . . . .
C19 N2 C15 C31 63.4(4) no . . . .
C15 N2 C23 C22 -167.28(17) no . . . .
C23 N2 C15 C14 55.1(3) no . . . .
C23 N2 C15 C16 173.29(17) no . . . .
C23 N2 C15 C31 -61.8(3) no . . . .
C19 N2 C23 C22 63.7(3) no . . . .
C23 N2 C19 C20 -63.7(3) no . . . .
N1 C1 C5 C4 -2.8(5) no . . . .
N1 C1 C5 C9 174.2(3) no . . . .
N1 C1 C6 C7 -176.2(3) no . . . .
C5 C1 C6 C7 1.0(5) no . . . .
C6 C1 C5 C4 179.9(3) no . . . .
C6 C1 C5 C9 -3.1(5) no . . . .
N1 C2 C3 C4 -38.7(3) no . . . .
N1 C2 C3 C11 143.7(3) no . . . .
C2 C3 C4 C5 -1.0(5) no . . . .
C2 C3 C4 C10 -179.9(3) no . . . .
C2 C3 C11 C12 178.1(3) no . . . .
C4 C3 C11 C12 0.5(5) no . . . .
C11 C3 C4 C5 176.7(3) no . . . .
C11 C3 C4 C10 -2.2(5) no . . . .
C3 C4 C5 C1 23.4(5) no . . . .
C3 C4 C5 C9 -153.3(3) no . . . .
C3 C4 C10 C13 3.1(5) no . . . .
C5 C4 C10 C13 -175.8(3) no . . . .
C10 C4 C5 C1 -157.7(3) no . . . .
C10 C4 C5 C9 25.5(5) no . . . .
C1 C5 C9 C8 3.5(5) no . . . .
C4 C5 C9 C8 -179.7(3) no . . . .
C1 C6 C7 C8 1.0(6) no . . . .
C6 C7 C8 C9 -0.7(6) no . . . .
C7 C8 C9 C5 -1.6(6) no . . . .
C4 C10 C13 C12 -2.3(6) no . . . .
C3 C11 C12 C13 0.4(5) no . . . .
C11 C12 C13 C10 0.6(6) no . . . .
O1 C14 C15 N2 -120.9(3) no . . . .
O1 C14 C15 C16 119.4(3) no . . . .
O1 C14 C15 C31 -0.1(4) no . . . .
N1 C14 C15 N2 59.7(4) no . . . .
N1 C14 C15 C16 -59.9(4) no . . . .
N1 C14 C15 C31 -179.4(3) no . . . .
N2 C15 C16 C17 98.3(3) no . . . .
N2 C15 C16 C26 -138.83(18) no . . . .
C14 C15 C16 C17 -144.18(19) no . . . .
C14 C15 C16 C26 -21.3(3) no . . . .
C31 C15 C16 C17 -27.5(3) no . . . .
C31 C15 C16 C26 95.3(2) no . . . .
C15 C16 C17 C18 -125.3(3) no . . . .
C15 C16 C26 C25 124.9(3) no . . . .
C15 C16 C26 C27 -58.0(3) no . . . .
C17 C16 C26 C25 -107.3(3) no . . . .
C17 C16 C26 C27 69.8(3) no . . . .
C26 C16 C17 C18 106.9(3) no . . . .
N2 C19 C20 C21 59.7(3) no . . . .
C19 C20 C21 O2 -173.29(18) no . . . .
C19 C20 C21 O3 64.6(3) no . . . .
C19 C20 C21 C22 -51.9(3) no . . . .
O2 C21 C22 C23 167.5(3) no . . . .
O3 C21 C22 C23 -70.4(3) no . . . .
C20 C21 C22 C23 50.9(4) no . . . .
C21 C22 C23 N2 -58.0(3) no . . . .
C26 C25 C30 C29 -2.1(5) no . . . .
C30 C25 C26 C16 -179.7(3) no . . . .
C30 C25 C26 C27 3.1(4) no . . . .
C16 C26 C27 C28 -179.4(2) no . . . .
C25 C26 C27 C28 -2.2(4) no . . . .
C26 C27 C28 C29 0.5(5) no . . . .
C27 C28 C29 C30 0.6(5) no . . . .
C28 C29 C30 C25 0.2(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
O1 N2 3.396(3) no . .
O1 C1 2.744(4) no . .
O1 C6 2.833(3) no . .
O1 C16 3.496(4) no . .
O1 C23 3.450(3) no . .
O1 C26 3.507(4) no . .
O1 C27 3.287(4) no . .
O1 C31 2.648(3) no . .
O2 C24 2.820(4) no . .
O3 N2 3.590(3) no . .
O3 C19 3.018(4) no . .
O3 C23 2.938(3) no . .
O3 C32 2.889(5) no . .
N1 N2 3.002(3) no . .
N1 C4 2.775(4) no . .
N1 C16 3.091(3) no . .
N1 C23 3.432(4) no . .
N1 C25 3.407(5) no . .
N1 C26 3.025(4) no . .
N1 C27 3.573(4) no . .
N2 C2 2.990(4) no . .
N2 C17 3.461(4) no . .
N2 C21 2.940(4) no . .
C1 C3 2.851(4) no . .
C1 C8 2.795(3) no . .
C2 C5 2.788(3) no . .
C2 C15 3.059(4) no . .
C2 C16 3.210(4) no . .
C2 C25 3.319(5) no . .
C2 C26 3.363(4) no . .
C3 C13 2.767(5) no . .
C3 C14 3.558(4) no . .
C4 C12 2.790(4) no . .
C5 C7 2.796(4) no . .
C6 C9 2.760(4) no . .
C6 C14 2.974(3) no . .
C9 C10 3.069(4) no . .
C10 C11 2.793(4) no . .
C14 C23 2.883(4) no . .
C14 C26 2.799(5) no . .
C14 C27 3.078(5) no . .
C15 C27 3.225(4) no . .
C16 C19 3.038(4) no . .
C17 C19 3.384(5) no . .
C17 C25 3.396(4) no . .
C17 C27 3.094(3) no . .
C17 C31 2.870(5) no . .
C18 C26 3.382(3) no . .
C19 C22 2.886(5) no . .
C19 C31 3.062(5) no . .
C20 C23 2.869(4) no . .
C20 C24 2.976(5) no . .
C22 C32 2.934(5) no . .
C23 C31 3.029(5) no . .
C24 C32 3.403(5) no . .
C25 C28 2.749(4) no . .
C26 C29 2.816(4) no . .
C26 C31 3.488(5) no . .
C27 C30 2.779(5) no . .
C27 C31 3.564(5) no . .
O1 C27 3.240(4) no . 2_766
O1 C28 3.347(5) no . 2_766
O2 C18 3.571(5) no . 2_665
O2 C25 3.569(4) no . 2_665
O3 C10 3.546(5) no . 2_765
C7 C30 3.565(6) no . 2_776
C10 O3 3.546(5) no . 2_765
C18 O2 3.571(5) no . 2_665
C25 O2 3.569(4) no . 2_665
C27 O1 3.240(4) no . 2_766
C28 O1 3.347(5) no . 2_766
C30 C7 3.565(6) no . 2_776
C30 C30 3.504(4) no . 2_776
O1 H4 2.4616 no . .
O1 H12 2.5766 no . .
O1 H13 2.5297 no . .
O1 H28 2.9955 no . .
O1 H32 2.8124 no . .
O2 H15 2.4565 no . .
O2 H17 2.5835 no . .
O2 H21 3.5927 no . .
O2 H22 2.4113 no . .
O2 H23 3.3072 no . .
O2 H30 2.5459 no . .
O2 H31 2.7469 no . .
O3 H15 3.2603 no . .
O3 H16 2.6626 no . .
O3 H17 3.1833 no . .
O3 H19 2.5096 no . .
O3 H20 3.3847 no . .
O3 H29 2.7318 no . .
O3 H30 2.6190 no . .
O3 H31 2.4419 no . .
N1 H4 2.6507 no . .
N1 H32 2.8671 no . .
N1 H34 3.19(4) no . .
N2 H10 2.2593 no . .
N2 H11 2.7074 no . .
N2 H12 3.3279 no . .
N2 H13 2.6994 no . .
N2 H15 2.6356 no . .
N2 H17 2.6835 no . .
N2 H30 3.2836 no . .
N2 H31 3.2946 no . .
N2 H34 2.39(4) no . .
C1 H1 3.2390 no . .
C1 H3 3.2445 no . .
C1 H9 2.6365 no . .
C1 H10 3.2394 no . .
C2 H8 2.6851 no . .
C2 H17 3.5842 no . .
C2 H24 3.1176 no . .
C2 H32 3.3544 no . .
C2 H34 2.82(3) no . .
C3 H5 3.2630 no . .
C3 H7 3.2470 no . .
C3 H17 3.2047 no . .
C3 H32 3.5745 no . .
C4 H3 2.7093 no . .
C4 H6 3.2308 no . .
C4 H8 3.2576 no . .
C4 H9 2.8681 no . .
C4 H10 3.2610 no . .
C5 H2 3.2751 no . .
C5 H4 3.2630 no . .
C5 H5 2.7013 no . .
C5 H9 2.9827 no . .
C6 H2 3.2568 no . .
C7 H3 3.2145 no . .
C8 H4 3.2558 no . .
C9 H1 3.2102 no . .
C9 H5 2.8207 no . .
C10 H3 2.7954 no . .
C10 H7 3.2492 no . .
C11 H6 3.2397 no . .
C11 H9 3.0163 no . .
C11 H10 2.6255 no . .
C11 H17 2.7910 no . .
C12 H5 3.2513 no . .
C12 H17 3.4246 no . .
C13 H8 3.2494 no . .
C14 H4 2.7533 no . .
C14 H9 3.1191 no . .
C14 H10 2.6113 no . .
C14 H11 3.3502 no . .
C14 H12 2.6884 no . .
C14 H13 2.6534 no . .
C14 H16 3.3220 no . .
C14 H28 3.0234 no . .
C14 H32 2.3904 no . .
C14 H34 3.04(4) no . .
C15 H10 2.5858 no . .
C15 H14 2.5920 no . .
C15 H16 2.7486 no . .
C15 H28 3.0510 no . .
C15 H29 2.7612 no . .
C15 H32 2.5694 no . .
C15 H33 2.8826 no . .
C16 H9 3.3361 no . .
C16 H10 2.7047 no . .
C16 H11 2.7797 no . .
C16 H12 2.7378 no . .
C16 H13 3.4112 no . .
C16 H14 2.5881 no . .
C16 H24 2.6494 no . .
C16 H28 2.7203 no . .
C16 H29 3.4937 no . .
C16 H35 3.58(3) no . .
C16 H36 2.66(4) no . .
C17 H11 2.6183 no . .
C17 H12 2.8920 no . .
C17 H14 2.6909 no . .
C17 H24 3.5281 no . .
C17 H28 3.0361 no . .
C17 H29 3.5827 no . .
C18 H11 3.5721 no . .
C18 H14 2.7989 no . .
C18 H34 2.59(3) no . .
C19 H10 3.2690 no . .
C19 H11 2.7567 no . .
C19 H13 3.3556 no . .
C19 H16 2.5438 no . .
C19 H17 3.2697 no . .
C19 H23 3.3101 no . .
C19 H32 3.2252 no . .
C19 H34 2.74(4) no . .
C20 H16 3.1669 no . .
C20 H17 2.7546 no . .
C20 H22 3.1093 no . .
C20 H23 2.7991 no . .
C20 H31 3.3187 no . .
C21 H14 3.3648 no . .
C21 H16 2.7437 no . .
C21 H18 3.1954 no . .
C21 H19 2.5258 no . .
C21 H20 2.7253 no . .
C21 H21 3.1883 no . .
C21 H22 2.5030 no . .
C21 H23 2.7294 no . .
C21 H29 2.7286 no . .
C21 H32 3.3648 no . .
C22 H8 3.5384 no . .
C22 H15 2.7318 no . .
C22 H19 3.0540 no . .
C22 H20 2.7381 no . .
C22 H29 3.1641 no . .
C22 H30 3.3265 no . .
C23 H10 3.1600 no . .
C23 H11 3.3420 no . .
C23 H13 2.7051 no . .
C23 H14 3.2315 no . .
C23 H15 3.2197 no . .
C23 H29 2.5345 no . .
C24 H19 2.9871 no . .
C24 H29 3.2993 no . .
C24 H30 2.6457 no . .
C25 H9 2.7302 no . .
C25 H10 3.3891 no . .
C25 H26 3.2568 no . .
C25 H28 3.2417 no . .
C25 H34 2.62(3) no . .
C26 H4 3.4734 no . .
C26 H9 3.1572 no . .
C26 H10 3.2720 no . .
C26 H12 3.2539 no . .
C26 H25 3.2572 no . .
C26 H27 3.2367 no . .
C26 H33 2.7747 no . .
C26 H36 3.52(3) no . .
C27 H4 2.9753 no . .
C27 H12 2.9771 no . .
C27 H24 3.2425 no . .
C27 H26 3.2652 no . .
C27 H33 3.0067 no . .
C27 H34 3.43(3) no . .
C28 H4 2.9347 no . .
C28 H25 3.2282 no . .
C29 H4 3.4172 no . .
C29 H24 3.2489 no . .
C29 H28 3.2658 no . .
C30 H9 3.4983 no . .
C30 H27 3.2245 no . .
C31 H14 3.2224 no . .
C31 H16 2.7678 no . .
C31 H28 2.9894 no . .
C31 H29 2.8097 no . .
C31 H32 3.1693 no . .
C31 H33 2.6398 no . .
C31 H34 3.32(4) no . .
C32 H17 3.0482 no . .
C32 H22 2.9403 no . .
C32 H31 2.7433 no . .
H1 H2 2.3239 no . .
H1 H4 2.3166 no . .
H2 H3 2.2925 no . .
H3 H5 2.3504 no . .
H4 H27 3.1540 no . .
H4 H28 3.2121 no . .
H5 H6 2.2913 no . .
H6 H7 2.3293 no . .
H7 H8 2.3220 no . .
H8 H9 3.1351 no . .
H8 H10 2.4609 no . .
H8 H15 3.0734 no . .
H8 H17 2.6422 no . .
H9 H24 2.4521 no . .
H9 H34 2.9117 no . .
H10 H14 3.3167 no . .
H10 H15 3.2155 no . .
H10 H17 3.1445 no . .
H10 H24 3.0714 no . .
H10 H32 3.1193 no . .
H10 H34 2.1336 no . .
H11 H14 2.8208 no . .
H11 H16 2.9602 no . .
H11 H28 3.5356 no . .
H11 H29 2.3183 no . .
H11 H33 2.3502 no . .
H11 H34 3.4203 no . .
H12 H28 2.2469 no . .
H12 H33 2.4412 no . .
H13 H16 2.2562 no . .
H13 H29 2.9834 no . .
H13 H32 2.7570 no . .
H13 H33 3.5832 no . .
H14 H15 2.3563 no . .
H14 H16 3.4095 no . .
H14 H30 2.3795 no . .
H14 H33 3.2990 no . .
H14 H34 2.2115 no . .
H14 H36 2.7326 no . .
H15 H17 2.6375 no . .
H15 H29 2.8402 no . .
H15 H34 3.5123 no . .
H16 H17 2.8435 no . .
H16 H29 2.2974 no . .
H16 H31 2.3422 no . .
H17 H19 3.4263 no . .
H17 H20 2.6491 no . .
H17 H32 2.3376 no . .
H18 H22 3.2202 no . .
H19 H21 3.2759 no . .
H19 H22 2.6535 no . .
H19 H31 2.6584 no . .
H20 H31 2.4444 no . .
H21 H30 3.5838 no . .
H22 H30 2.6835 no . .
H23 H29 2.8632 no . .
H23 H30 2.2755 no . .
H24 H25 2.3135 no . .
H24 H34 2.3719 no . .
H24 H36 3.4921 no . .
H25 H26 2.3239 no . .
H26 H27 2.3281 no . .
H27 H28 2.3017 no . .
H28 H33 2.7060 no . .
H29 H30 2.3713 no . .
H29 H32 3.4006 no . .
H29 H34 3.4395 no . .
H31 H32 2.3721 no . .
H33 H34 2.8957 no . .
H33 H35 2.4085 no . .
H33 H36 2.7543 no . .
H34 H36 2.37(5) no . .
O1 H12 3.5365 no . 2_766
O1 H20 3.0169 no . 2_765
O1 H27 2.7765 no . 2_766
O1 H28 2.5821 no . 2_766
O2 H24 2.7326 no . 2_665
O2 H34 3.05(5) no . 2_665
O2 H36 2.68(4) no . 2_665
O3 H3 3.5058 no . 2_765
O3 H5 2.9662 no . 2_765
C1 H19 3.1365 no . 2_765
C1 H20 3.5703 no . 2_765
C1 H25 3.5245 no . 2_776
C2 H30 3.2230 no . 2_665
C4 H31 3.2701 no . 2_765
C5 H19 3.1268 no . 2_765
C5 H31 3.3745 no . 2_765
C6 H12 3.2761 no . 2_766
C6 H19 3.0734 no . 2_765
C6 H20 3.5697 no . 2_765
C6 H25 3.0091 no . 2_776
C7 H1 3.4386 no . 2_876
C7 H2 3.0803 no . 2_876
C7 H12 3.5994 no . 2_766
C7 H19 3.0081 no . 2_765
C7 H25 2.7847 no . 2_776
C8 H1 3.0143 no . 2_876
C8 H11 3.5278 no . 1_665
C8 H19 3.0334 no . 2_765
C8 H25 3.1209 no . 2_776
C8 H33 3.2956 no . 1_665
C8 H35 3.45(4) no . 1_665
C9 H7 3.5873 no . 2_775
C9 H19 3.0860 no . 2_765
C9 H21 3.3082 no . 2_765
C9 H25 3.5948 no . 2_776
C9 H35 3.42(4) no . 1_665
C10 H16 3.1549 no . 2_765
C10 H23 3.0740 no . 1_665
C10 H31 3.4634 no . 2_765
C11 H14 3.5249 no . 2_665
C11 H30 3.3010 no . 2_665
C11 H36 3.60(3) no . 2_665
C12 H26 3.1846 no . 1_554
C12 H27 3.2640 no . 1_554
C12 H35 3.52(3) no . 2_665
C12 H36 3.54(3) no . 2_665
C13 H16 3.3170 no . 2_765
C13 H23 3.1091 no . 1_665
C13 H26 3.2020 no . 1_554
C13 H27 3.3687 no . 1_554
C17 H2 3.2504 no . 1_445
C17 H3 3.5039 no . 1_445
C17 H18 3.5565 no . 1_556
C18 H2 3.5563 no . 1_445
C18 H3 3.3405 no . 1_445
C18 H7 3.0124 no . 2_665
C18 H8 3.5190 no . 2_665
C18 H18 3.5089 no . 2_665
C18 H20 3.5942 no . 2_665
C19 H8 3.2793 no . 2_665
C19 H15 3.4492 no . 2_665
C20 H8 3.1723 no . 2_665
C20 H10 3.3569 no . 2_665
C20 H15 3.1888 no . 2_665
C20 H34 3.48(4) no . 2_665
C24 H5 3.3879 no . 1_445
C24 H6 3.2281 no . 1_445
C24 H11 3.3657 no . 2_655
C24 H13 3.5987 no . 2_655
C24 H29 3.5251 no . 2_655
C25 H18 3.4363 no . 2_665
C25 H35 3.06(4) no . 2_666
C26 H35 3.23(4) no . 2_666
C27 H35 3.09(4) no . 2_666
C28 H6 3.5151 no . 1_556
C28 H7 3.0486 no . 1_556
C28 H13 3.2125 no . 2_766
C28 H35 2.82(4) no . 2_666
C29 H6 3.2998 no . 1_556
C29 H7 2.8880 no . 1_556
C29 H25 3.1078 no . 2_776
C29 H35 2.70(3) no . 2_666
C30 H25 3.1508 no . 2_776
C30 H26 3.4079 no . 2_776
C30 H35 2.82(3) no . 2_666
C31 H1 3.5782 no . 2_766
C31 H4 3.3384 no . 2_766
C31 H21 3.1316 no . 2_655
C31 H27 3.1853 no . 2_766
C32 H24 3.3176 no . 2_665
C32 H36 2.97(4) no . 2_665
H1 C7 3.4386 no . 2_876
H1 C8 3.0143 no . 2_876
H1 C31 3.5782 no . 2_766
H1 H1 3.2483 no . 2_876
H1 H2 2.4662 no . 2_876
H1 H11 3.2557 no . 2_766
H1 H12 3.2005 no . 2_766
H1 H19 3.5342 no . 1_666
H1 H19 3.4877 no . 2_765
H1 H21 3.4954 no . 1_666
H1 H22 3.1127 no . 1_666
H1 H25 3.0013 no . 2_776
H2 C7 3.0803 no . 2_876
H2 C17 3.2504 no . 1_665
H2 C18 3.5563 no . 1_665
H2 H1 2.4662 no . 2_876
H2 H2 3.5234 no . 2_876
H2 H11 2.8916 no . 1_665
H2 H12 3.5070 no . 1_665
H2 H18 3.0557 no . 1_666
H2 H19 3.5283 no . 2_765
H2 H21 3.5324 no . 2_765
H2 H25 3.5083 no . 2_776
H2 H33 2.5496 no . 1_665
H2 H35 3.2717 no . 1_665
H3 O3 3.5058 no . 2_765
H3 C17 3.5039 no . 1_665
H3 C18 3.3405 no . 1_665
H3 H7 3.2782 no . 2_775
H3 H11 3.0386 no . 1_665
H3 H14 3.2579 no . 1_665
H3 H21 2.9139 no . 2_765
H3 H29 3.0362 no . 1_665
H3 H33 3.3685 no . 1_665
H3 H35 3.2144 no . 1_665
H4 C31 3.3384 no . 2_766
H4 H12 2.5713 no . 2_766
H4 H13 3.3838 no . 2_766
H4 H25 3.3240 no . 2_776
H4 H28 3.3865 no . 2_766
H5 O3 2.9662 no . 2_765
H5 C24 3.3879 no . 1_665
H5 H16 3.0782 no . 2_765
H5 H21 3.2978 no . 2_765
H5 H23 2.4619 no . 1_665
H5 H29 3.2024 no . 1_665
H5 H30 3.4588 no . 1_665
H5 H31 3.5235 no . 2_765
H6 C24 3.2281 no . 1_665
H6 C28 3.5151 no . 1_554
H6 C29 3.2998 no . 1_554
H6 H9 3.2129 no . 2_775
H6 H13 3.4320 no . 2_765
H6 H16 3.3465 no . 2_765
H6 H21 3.4899 no . 1_665
H6 H22 3.2421 no . 1_665
H6 H23 2.5185 no . 1_665
H6 H26 2.5939 no . 1_554
H6 H27 2.9938 no . 1_554
H6 H30 3.5872 no . 1_665
H7 C9 3.5873 no . 2_775
H7 C18 3.0124 no . 2_665
H7 C28 3.0486 no . 1_554
H7 C29 2.8880 no . 1_554
H7 H3 3.2782 no . 2_775
H7 H26 2.5847 no . 1_554
H7 H27 2.8270 no . 1_554
H7 H35 2.6241 no . 2_665
H7 H36 2.9225 no . 2_665
H8 C18 3.5190 no . 2_665
H8 C19 3.2793 no . 2_665
H8 C20 3.1723 no . 2_665
H8 H14 2.6615 no . 2_665
H8 H15 3.1970 no . 2_665
H8 H30 2.6480 no . 2_665
H8 H36 3.0560 no . 2_665
H9 H6 3.2129 no . 2_775
H9 H26 3.0486 no . 2_776
H9 H30 3.0000 no . 2_665
H10 C20 3.3569 no . 2_665
H10 H15 3.0397 no . 2_665
H10 H30 2.7816 no . 2_665
H11 C8 3.5278 no . 1_445
H11 C24 3.3657 no . 2_655
H11 H1 3.2557 no . 2_766
H11 H2 2.8916 no . 1_445
H11 H3 3.0386 no . 1_445
H11 H21 2.4754 no . 2_655
H11 H22 3.5594 no . 2_655
H12 O1 3.5365 no . 2_766
H12 C6 3.2761 no . 2_766
H12 C7 3.5994 no . 2_766
H12 H1 3.2005 no . 2_766
H12 H2 3.5070 no . 1_445
H12 H4 2.5713 no . 2_766
H12 H27 3.1200 no . 2_766
H13 C24 3.5987 no . 2_655
H13 C28 3.2125 no . 2_766
H13 H4 3.3838 no . 2_766
H13 H6 3.4320 no . 2_765
H13 H21 2.9353 no . 2_655
H13 H27 2.4347 no . 2_766
H14 C11 3.5249 no . 2_665
H14 H3 3.2579 no . 1_445
H14 H8 2.6615 no . 2_665
H14 H15 3.0326 no . 2_665
H15 C19 3.4492 no . 2_665
H15 C20 3.1888 no . 2_665
H15 H8 3.1970 no . 2_665
H15 H10 3.0397 no . 2_665
H15 H14 3.0326 no . 2_665
H15 H15 2.4013 no . 2_665
H15 H30 3.4796 no . 2_665
H15 H34 2.8944 no . 2_665
H15 H36 3.4264 no . 2_665
H16 C10 3.1549 no . 2_765
H16 C13 3.3170 no . 2_765
H16 H5 3.0782 no . 2_765
H16 H6 3.3465 no . 2_765
H16 H21 3.2772 no . 2_655
H16 H23 3.4681 no . 2_655
H17 H32 3.5368 no . 2_765
H17 H36 3.4251 no . 2_665
H18 C17 3.5565 no . 1_554
H18 C18 3.5089 no . 2_665
H18 C25 3.4363 no . 2_665
H18 H2 3.0557 no . 1_444
H18 H24 2.9194 no . 2_665
H18 H28 3.4649 no . 1_554
H18 H33 2.7832 no . 1_554
H18 H36 2.8931 no . 2_665
H19 C1 3.1365 no . 2_765
H19 C5 3.1268 no . 2_765
H19 C6 3.0734 no . 2_765
H19 C7 3.0081 no . 2_765
H19 C8 3.0334 no . 2_765
H19 C9 3.0860 no . 2_765
H19 H1 3.5342 no . 1_444
H19 H1 3.4877 no . 2_765
H19 H2 3.5283 no . 2_765
H20 O1 3.0169 no . 2_765
H20 C1 3.5703 no . 2_765
H20 C6 3.5697 no . 2_765
H20 C18 3.5942 no . 2_665
H20 H27 3.5446 no . 1_554
H20 H28 3.2071 no . 1_554
H20 H36 2.8129 no . 2_665
H21 C9 3.3082 no . 2_765
H21 C31 3.1316 no . 2_655
H21 H1 3.4954 no . 1_444
H21 H2 3.5324 no . 2_765
H21 H3 2.9139 no . 2_765
H21 H5 3.2978 no . 2_765
H21 H6 3.4899 no . 1_445
H21 H11 2.4754 no . 2_655
H21 H13 2.9353 no . 2_655
H21 H16 3.2772 no . 2_655
H21 H29 2.6862 no . 2_655
H22 H1 3.1127 no . 1_444
H22 H6 3.2421 no . 1_445
H22 H11 3.5594 no . 2_655
H22 H24 2.9289 no . 2_665
H23 C10 3.0740 no . 1_445
H23 C13 3.1091 no . 1_445
H23 H5 2.4619 no . 1_445
H23 H6 2.5185 no . 1_445
H23 H16 3.4681 no . 2_655
H24 O2 2.7326 no . 2_665
H24 C32 3.3176 no . 2_665
H24 H18 2.9194 no . 2_665
H24 H22 2.9289 no . 2_665
H24 H30 3.4356 no . 2_665
H25 C1 3.5245 no . 2_776
H25 C6 3.0091 no . 2_776
H25 C7 2.7847 no . 2_776
H25 C8 3.1209 no . 2_776
H25 C9 3.5948 no . 2_776
H25 C29 3.1078 no . 2_776
H25 C30 3.1508 no . 2_776
H25 H1 3.0013 no . 2_776
H25 H2 3.5083 no . 2_776
H25 H4 3.3240 no . 2_776
H25 H25 3.0509 no . 2_776
H25 H26 2.9767 no . 2_776
H25 H35 3.3007 no . 2_666
H26 C12 3.1846 no . 1_556
H26 C13 3.2020 no . 1_556
H26 C30 3.4079 no . 2_776
H26 H6 2.5939 no . 1_556
H26 H7 2.5847 no . 1_556
H26 H9 3.0486 no . 2_776
H26 H25 2.9767 no . 2_776
H26 H35 3.1415 no . 2_666
H27 O1 2.7765 no . 2_766
H27 C12 3.2640 no . 1_556
H27 C13 3.3687 no . 1_556
H27 C31 3.1853 no . 2_766
H27 H6 2.9938 no . 1_556
H27 H7 2.8270 no . 1_556
H27 H12 3.1200 no . 2_766
H27 H13 2.4347 no . 2_766
H27 H20 3.5446 no . 1_556
H27 H35 3.2876 no . 2_666
H28 O1 2.5821 no . 2_766
H28 H4 3.3865 no . 2_766
H28 H18 3.4649 no . 1_556
H28 H20 3.2071 no . 1_556
H29 C24 3.5251 no . 2_655
H29 H3 3.0362 no . 1_445
H29 H5 3.2024 no . 1_445
H29 H21 2.6862 no . 2_655
H30 C2 3.2230 no . 2_665
H30 C11 3.3010 no . 2_665
H30 H5 3.4588 no . 1_445
H30 H6 3.5872 no . 1_445
H30 H8 2.6480 no . 2_665
H30 H9 3.0000 no . 2_665
H30 H10 2.7816 no . 2_665
H30 H15 3.4796 no . 2_665
H30 H24 3.4356 no . 2_665
H30 H34 3.3257 no . 2_665
H31 C4 3.2701 no . 2_765
H31 C5 3.3745 no . 2_765
H31 C10 3.4634 no . 2_765
H31 H5 3.5235 no . 2_765
H31 H32 3.0925 no . 2_765
H32 H17 3.5368 no . 2_765
H32 H31 3.0925 no . 2_765
H33 C8 3.2956 no . 1_445
H33 H2 2.5496 no . 1_445
H33 H3 3.3685 no . 1_445
H33 H18 2.7832 no . 1_556
H34 O2 3.05(5) no . 2_665
H34 C20 3.48(4) no . 2_665
H34 H15 2.8944 no . 2_665
H34 H30 3.3257 no . 2_665
H35 C8 3.45(4) no . 1_445
H35 C9 3.42(4) no . 1_445
H35 C12 3.52(3) no . 2_665
H35 C25 3.06(4) no . 2_666
H35 C26 3.23(4) no . 2_666
H35 C27 3.09(4) no . 2_666
H35 C28 2.82(4) no . 2_666
H35 C29 2.70(3) no . 2_666
H35 C30 2.82(3) no . 2_666
H35 H2 3.2717 no . 1_445
H35 H3 3.2144 no . 1_445
H35 H7 2.6241 no . 2_665
H35 H25 3.3007 no . 2_666
H35 H26 3.1415 no . 2_666
H35 H27 3.2876 no . 2_666
H36 O2 2.68(4) no . 2_665
H36 C11 3.60(3) no . 2_665
H36 C12 3.54(3) no . 2_665
H36 C32 2.97(4) no . 2_665
H36 H7 2.9225 no . 2_665
H36 H8 3.0560 no . 2_665
H36 H15 3.4264 no . 2_665
H36 H17 3.4251 no . 2_665
H36 H18 2.8931 no . 2_665
H36 H20 2.8129 no . 2_665

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

#==============================================================================
# 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 995320'
