# 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.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_120120okazaki

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

_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_moiety         'C20 H12 N2'
_chemical_formula_weight         280.33
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# 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                   3.88126(10)
_cell_length_b                   11.6430(3)
_cell_length_c                   29.5312(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1334.50(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10182
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      68.27
_cell_measurement_temperature    277
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584.00
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.981

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

_diffrn_ambient_temperature      277
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15392
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_full        68.20
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_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             2436
_reflns_number_gt                1471
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1344
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2436
_refine_ls_number_parameters     200
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0682P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0048(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# 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
N1 N 0.1782(7) 0.6468(2) 0.18515(7) 0.0435(7) Uani 1.0 4 d . . .
N2 N 0.4990(7) 0.76003(19) 0.11151(7) 0.0383(7) Uani 1.0 4 d . . .
C1 C 0.1959(10) 0.4705(3) 0.14384(10) 0.0504(9) Uani 1.0 4 d . . .
C2 C 0.2691(10) 0.4119(3) 0.10584(10) 0.0505(10) Uani 1.0 4 d . . .
C3 C 0.4275(8) 0.4655(3) 0.06722(9) 0.0410(9) Uani 1.0 4 d . . .
C4 C 0.5077(10) 0.4033(3) 0.02769(10) 0.0515(9) Uani 1.0 4 d . . .
C5 C 0.6531(9) 0.4565(3) -0.00865(10) 0.0520(9) Uani 1.0 4 d . . .
C6 C 0.7285(9) 0.5733(3) -0.00733(9) 0.0481(8) Uani 1.0 4 d . . .
C7 C 0.6581(8) 0.6353(3) 0.03114(9) 0.0439(9) Uani 1.0 4 d . . .
C8 C 0.5065(9) 0.5836(3) 0.06885(9) 0.0382(8) Uani 1.0 4 d . . .
C9 C 0.4247(8) 0.6476(3) 0.10985(8) 0.0347(8) Uani 1.0 4 d . . .
C10 C 0.2655(9) 0.5906(3) 0.14691(9) 0.0399(8) Uani 1.0 4 d . . .
C11 C 0.1656(9) 0.8236(3) 0.22651(8) 0.0447(8) Uani 1.0 4 d . . .
C12 C 0.2372(9) 0.9362(3) 0.22948(9) 0.0466(9) Uani 1.0 4 d . . .
C13 C 0.4044(8) 0.9968(3) 0.19309(9) 0.0401(9) Uani 1.0 4 d . . .
C14 C 0.4793(9) 1.1140(3) 0.19694(10) 0.0463(9) Uani 1.0 4 d . . .
C15 C 0.6378(9) 1.1720(3) 0.16212(10) 0.0507(9) Uani 1.0 4 d . . .
C16 C 0.7232(9) 1.1142(3) 0.12256(9) 0.0471(9) Uani 1.0 4 d . . .
C17 C 0.6571(8) 0.9992(3) 0.11836(8) 0.0419(8) Uani 1.0 4 d . . .
C18 C 0.4949(9) 0.9381(3) 0.15315(8) 0.0351(7) Uani 1.0 4 d . . .
C19 C 0.4165(8) 0.8170(3) 0.14979(8) 0.0352(8) Uani 1.0 4 d . . .
C20 C 0.2540(9) 0.7593(3) 0.18667(8) 0.0388(8) Uani 1.0 4 d . . .
H1 H 0.0989 0.4323 0.1684 0.0604 Uiso 1.0 4 calc R . .
H2 H 0.2156 0.3341 0.1045 0.0606 Uiso 1.0 4 calc R . .
H4 H 0.4607 0.3250 0.0264 0.0618 Uiso 1.0 4 calc R . .
H5 H 0.7026 0.4143 -0.0346 0.0624 Uiso 1.0 4 calc R . .
H6 H 0.8260 0.6092 -0.0324 0.0577 Uiso 1.0 4 calc R . .
H7 H 0.7124 0.7131 0.0321 0.0527 Uiso 1.0 4 calc R . .
H11 H 0.0575 0.7868 0.2506 0.0537 Uiso 1.0 4 calc R . .
H12 H 0.1774 0.9759 0.2556 0.0559 Uiso 1.0 4 calc R . .
H14 H 0.4212 1.1531 0.2233 0.0555 Uiso 1.0 4 calc R . .
H15 H 0.6877 1.2497 0.1651 0.0608 Uiso 1.0 4 calc R . .
H16 H 0.8259 1.1538 0.0988 0.0565 Uiso 1.0 4 calc R . .
H17 H 0.7210 0.9612 0.0920 0.0502 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    'SHELXS97 (Sheldrick, 2008)'
_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
N1 C10 1.349(4) yes . .
N1 C20 1.344(4) yes . .
N2 C9 1.341(4) yes . .
N2 C19 1.349(4) yes . .
C1 C2 1.343(5) yes . .
C1 C10 1.427(4) yes . .
C2 C3 1.438(5) yes . .
C3 C4 1.409(4) yes . .
C3 C8 1.410(4) yes . .
C4 C5 1.361(5) yes . .
C5 C6 1.392(5) yes . .
C6 C7 1.374(4) yes . .
C7 C8 1.396(4) yes . .
C8 C9 1.457(4) yes . .
C9 C10 1.421(4) yes . .
C11 C12 1.343(5) yes . .
C11 C20 1.436(4) yes . .
C12 C13 1.440(4) yes . .
C13 C14 1.400(5) yes . .
C13 C18 1.408(4) yes . .
C14 C15 1.375(5) yes . .
C15 C16 1.388(4) yes . .
C16 C17 1.368(4) yes . .
C17 C18 1.400(4) yes . .
C18 C19 1.446(4) yes . .
C19 C20 1.427(4) yes . .
C1 H1 0.930 no . .
C2 H2 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 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
C10 N1 C20 116.5(3) yes . . .
C9 N2 C19 117.4(3) yes . . .
C2 C1 C10 120.7(3) yes . . .
C1 C2 C3 122.2(3) yes . . .
C2 C3 C4 121.9(3) yes . . .
C2 C3 C8 119.3(3) yes . . .
C4 C3 C8 118.8(3) yes . . .
C3 C4 C5 120.7(3) yes . . .
C4 C5 C6 120.6(3) yes . . .
C5 C6 C7 119.7(3) yes . . .
C6 C7 C8 121.1(3) yes . . .
C3 C8 C7 119.0(3) yes . . .
C3 C8 C9 118.7(3) yes . . .
C7 C8 C9 122.3(3) yes . . .
N2 C9 C8 118.9(3) yes . . .
N2 C9 C10 121.4(3) yes . . .
C8 C9 C10 119.7(3) yes . . .
N1 C10 C1 118.8(3) yes . . .
N1 C10 C9 121.8(3) yes . . .
C1 C10 C9 119.4(3) yes . . .
C12 C11 C20 120.9(3) yes . . .
C11 C12 C13 121.5(3) yes . . .
C12 C13 C14 120.7(3) yes . . .
C12 C13 C18 120.0(3) yes . . .
C14 C13 C18 119.3(3) yes . . .
C13 C14 C15 120.7(3) yes . . .
C14 C15 C16 119.9(3) yes . . .
C15 C16 C17 120.4(3) yes . . .
C16 C17 C18 121.0(3) yes . . .
C13 C18 C17 118.7(3) yes . . .
C13 C18 C19 118.6(3) yes . . .
C17 C18 C19 122.7(3) yes . . .
N2 C19 C18 119.2(3) yes . . .
N2 C19 C20 120.9(3) yes . . .
C18 C19 C20 120.0(3) yes . . .
N1 C20 C11 118.9(3) yes . . .
N1 C20 C19 122.0(3) yes . . .
C11 C20 C19 119.1(3) yes . . .
C2 C1 H1 119.662 no . . .
C10 C1 H1 119.658 no . . .
C1 C2 H2 118.911 no . . .
C3 C2 H2 118.897 no . . .
C3 C4 H4 119.632 no . . .
C5 C4 H4 119.633 no . . .
C4 C5 H5 119.695 no . . .
C6 C5 H5 119.684 no . . .
C5 C6 H6 120.161 no . . .
C7 C6 H6 120.161 no . . .
C6 C7 H7 119.435 no . . .
C8 C7 H7 119.428 no . . .
C12 C11 H11 119.577 no . . .
C20 C11 H11 119.572 no . . .
C11 C12 H12 119.250 no . . .
C13 C12 H12 119.224 no . . .
C13 C14 H14 119.655 no . . .
C15 C14 H14 119.641 no . . .
C14 C15 H15 120.065 no . . .
C16 C15 H15 120.071 no . . .
C15 C16 H16 119.803 no . . .
C17 C16 H16 119.823 no . . .
C16 C17 H17 119.488 no . . .
C18 C17 H17 119.491 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
C10 N1 C20 C11 179.8(3) no . . . .
C10 N1 C20 C19 0.3(5) no . . . .
C20 N1 C10 C1 179.0(3) no . . . .
C20 N1 C10 C9 -0.9(5) no . . . .
C9 N2 C19 C18 179.5(3) no . . . .
C9 N2 C19 C20 -0.6(4) no . . . .
C19 N2 C9 C8 179.3(3) no . . . .
C19 N2 C9 C10 -0.0(4) no . . . .
C2 C1 C10 N1 178.0(3) no . . . .
C2 C1 C10 C9 -2.2(5) no . . . .
C10 C1 C2 C3 1.7(6) no . . . .
C1 C2 C3 C4 179.2(3) no . . . .
C1 C2 C3 C8 -0.6(5) no . . . .
C2 C3 C4 C5 179.1(3) no . . . .
C2 C3 C8 C7 -179.6(3) no . . . .
C2 C3 C8 C9 0.0(5) no . . . .
C4 C3 C8 C7 0.7(5) no . . . .
C4 C3 C8 C9 -179.7(3) no . . . .
C8 C3 C4 C5 -1.2(5) no . . . .
C3 C4 C5 C6 0.6(5) no . . . .
C4 C5 C6 C7 0.6(5) no . . . .
C5 C6 C7 C8 -1.1(5) no . . . .
C6 C7 C8 C3 0.4(5) no . . . .
C6 C7 C8 C9 -179.1(3) no . . . .
C3 C8 C9 N2 -179.9(3) no . . . .
C3 C8 C9 C10 -0.6(4) no . . . .
C7 C8 C9 N2 -0.3(5) no . . . .
C7 C8 C9 C10 179.0(3) no . . . .
N2 C9 C10 N1 0.8(5) no . . . .
N2 C9 C10 C1 -179.1(3) no . . . .
C8 C9 C10 N1 -178.5(3) no . . . .
C8 C9 C10 C1 1.6(5) no . . . .
C12 C11 C20 N1 179.9(3) no . . . .
C12 C11 C20 C19 -0.7(5) no . . . .
C20 C11 C12 C13 -0.0(5) no . . . .
C11 C12 C13 C14 -179.5(3) no . . . .
C11 C12 C13 C18 0.4(5) no . . . .
C12 C13 C14 C15 -179.8(3) no . . . .
C12 C13 C18 C17 -180.0(3) no . . . .
C12 C13 C18 C19 -0.1(5) no . . . .
C14 C13 C18 C17 -0.1(5) no . . . .
C14 C13 C18 C19 179.8(3) no . . . .
C18 C13 C14 C15 0.3(5) no . . . .
C13 C14 C15 C16 0.4(5) no . . . .
C14 C15 C16 C17 -1.4(5) no . . . .
C15 C16 C17 C18 1.6(5) no . . . .
C16 C17 C18 C13 -0.9(5) no . . . .
C16 C17 C18 C19 179.2(3) no . . . .
C13 C18 C19 N2 179.4(3) no . . . .
C13 C18 C19 C20 -0.6(5) no . . . .
C17 C18 C19 N2 -0.7(5) no . . . .
C17 C18 C19 C20 179.3(3) no . . . .
N2 C19 C20 N1 0.4(5) no . . . .
N2 C19 C20 C11 -179.0(3) no . . . .
C18 C19 C20 N1 -179.6(3) no . . . .
C18 C19 C20 C11 1.0(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
N1 N2 2.831(4) no . .
N2 C7 2.850(4) no . .
N2 C17 2.859(4) no . .
C1 C8 2.845(5) no . .
C2 C9 2.812(4) no . .
C3 C6 2.790(4) no . .
C3 C10 2.838(4) no . .
C4 C7 2.766(4) no . .
C5 C8 2.785(4) no . .
C9 C20 2.698(4) no . .
C10 C19 2.702(4) no . .
C11 C18 2.847(4) no . .
C12 C19 2.819(4) no . .
C13 C16 2.782(4) no . .
C13 C20 2.832(5) no . .
C14 C17 2.765(4) no . .
C15 C18 2.791(5) no . .
C2 C3 3.516(5) no . 1_455
C2 C15 3.552(5) no . 1_545
C3 C2 3.516(5) no . 1_655
C4 C5 3.540(5) no . 1_455
C5 C4 3.540(5) no . 1_655
C7 C8 3.528(5) no . 1_655
C8 C7 3.528(5) no . 1_455
C9 C10 3.505(5) no . 1_655
C10 C9 3.505(5) no . 1_455
C12 C13 3.479(5) no . 1_455
C13 C12 3.479(5) no . 1_655
C14 C15 3.490(5) no . 1_455
C15 C2 3.552(5) no . 1_565
C15 C14 3.490(5) no . 1_655
C17 C18 3.484(5) no . 1_655
C18 C17 3.484(5) no . 1_455
C19 C20 3.493(5) no . 1_655
C20 C19 3.493(5) no . 1_455
N1 H1 2.5643 no . .
N1 H11 2.5705 no . .
N2 H7 2.5470 no . .
N2 H17 2.5611 no . .
C2 H4 2.6607 no . .
C3 H1 3.2717 no . .
C3 H5 3.2463 no . .
C3 H7 3.2569 no . .
C4 H2 2.6595 no . .
C4 H6 3.2278 no . .
C5 H7 3.2289 no . .
C6 H4 3.2291 no . .
C7 H5 3.2281 no . .
C8 H2 3.2892 no . .
C8 H4 3.2662 no . .
C8 H6 3.2498 no . .
C9 H1 3.2972 no . .
C9 H7 2.6650 no . .
C10 H2 3.2442 no . .
C12 H14 2.6309 no . .
C13 H11 3.2670 no . .
C13 H15 3.2507 no . .
C13 H17 3.2553 no . .
C14 H12 2.6383 no . .
C14 H16 3.2290 no . .
C15 H17 3.2277 no . .
C16 H14 3.2301 no . .
C17 H15 3.2283 no . .
C18 H12 3.2971 no . .
C18 H14 3.2620 no . .
C18 H16 3.2457 no . .
C19 H11 3.3050 no . .
C19 H17 2.6698 no . .
C20 H12 3.2549 no . .
H1 H2 2.2534 no . .
H2 H4 2.4960 no . .
H4 H5 2.2822 no . .
H5 H6 2.3198 no . .
H6 H7 2.2979 no . .
H7 H17 3.3875 no . .
H11 H12 2.2559 no . .
H12 H14 2.4617 no . .
H14 H15 2.3012 no . .
H15 H16 2.3166 no . .
H16 H17 2.2882 no . .
N1 H12 2.9870 no . 3_545
N1 H14 3.5669 no . 3_545
N1 H14 3.1192 no . 3_645
N2 H6 2.8691 no . 2_465
C1 H12 3.3041 no . 3_545
C1 H15 3.2997 no . 1_445
C1 H15 3.2621 no . 1_545
C2 H15 3.4231 no . 1_445
C2 H15 3.0437 no . 1_545
C2 H16 3.4690 no . 1_445
C3 H2 3.5924 no . 1_655
C4 H4 3.5651 no . 2_555
C5 H4 3.5270 no . 2_555
C5 H16 3.2165 no . 2_465
C5 H17 3.1288 no . 2_465
C5 H17 3.4399 no . 2_565
C6 H7 3.2765 no . 2_465
C6 H7 3.2015 no . 2_565
C6 H17 3.2078 no . 2_465
C6 H17 3.1723 no . 2_565
C7 H6 3.2425 no . 2_465
C7 H7 3.0977 no . 2_465
C7 H7 3.3512 no . 2_565
C8 H7 3.5988 no . 1_455
C11 H1 3.5054 no . 3_555
C11 H11 3.5596 no . 1_655
C11 H14 3.3651 no . 3_545
C11 H14 2.9510 no . 3_645
C11 H15 3.3638 no . 3_645
C12 H1 3.2861 no . 3_555
C13 H12 3.5315 no . 1_655
C14 H11 3.2848 no . 3_555
C14 H11 3.1116 no . 3_655
C14 H12 3.5959 no . 1_655
C14 H15 3.5808 no . 1_455
C15 H1 3.5250 no . 1_665
C15 H2 3.0248 no . 1_565
C15 H2 3.3902 no . 1_665
C15 H11 3.1358 no . 3_655
C15 H14 3.5439 no . 1_655
C16 H2 3.2751 no . 1_565
C16 H2 3.2400 no . 1_665
C16 H5 3.3073 no . 2_465
C16 H5 3.2121 no . 2_565
C16 H16 3.5824 no . 1_455
C17 H5 3.2002 no . 2_465
C17 H5 3.4078 no . 2_565
C17 H6 3.1134 no . 2_465
C18 H17 3.5153 no . 1_455
C19 H6 3.5897 no . 2_465
C20 H14 3.1916 no . 3_645
H1 C11 3.5054 no . 3_545
H1 C12 3.2861 no . 3_545
H1 C15 3.5250 no . 1_445
H1 H11 2.9944 no . 3_545
H1 H12 2.5379 no . 3_545
H1 H15 2.6601 no . 1_445
H1 H15 3.1230 no . 1_545
H2 C3 3.5924 no . 1_455
H2 C15 3.3902 no . 1_445
H2 C15 3.0248 no . 1_545
H2 C16 3.2400 no . 1_445
H2 C16 3.2751 no . 1_545
H2 H5 3.5530 no . 2_455
H2 H15 2.8926 no . 1_445
H2 H15 2.7435 no . 1_545
H2 H16 2.5931 no . 1_445
H2 H16 3.1699 no . 1_545
H4 C4 3.5651 no . 2_455
H4 C5 3.5270 no . 2_455
H4 H4 3.0414 no . 2_455
H4 H4 3.0414 no . 2_555
H4 H5 2.9709 no . 2_455
H4 H16 3.2489 no . 1_545
H5 C16 3.2121 no . 2_465
H5 C16 3.3073 no . 2_565
H5 C17 3.4078 no . 2_465
H5 C17 3.2002 no . 2_565
H5 H2 3.5530 no . 2_555
H5 H4 2.9709 no . 2_555
H5 H16 2.5215 no . 2_465
H5 H16 3.1739 no . 2_565
H5 H17 2.9099 no . 2_465
H5 H17 3.0033 no . 2_565
H6 N2 2.8691 no . 2_565
H6 C7 3.2425 no . 2_565
H6 C17 3.1134 no . 2_565
H6 C19 3.5897 no . 2_565
H6 H7 3.1555 no . 2_465
H6 H7 2.5559 no . 2_565
H6 H17 3.0471 no . 2_465
H6 H17 2.4737 no . 2_565
H7 C6 3.2015 no . 2_465
H7 C6 3.2765 no . 2_565
H7 C7 3.3512 no . 2_465
H7 C7 3.0977 no . 2_565
H7 C8 3.5988 no . 1_655
H7 H6 2.5559 no . 2_465
H7 H6 3.1555 no . 2_565
H7 H7 2.8453 no . 2_465
H7 H7 2.8453 no . 2_565
H11 C11 3.5596 no . 1_455
H11 C14 3.2848 no . 3_545
H11 C14 3.1116 no . 3_645
H11 C15 3.1358 no . 3_645
H11 H1 2.9944 no . 3_555
H11 H14 2.5434 no . 3_545
H11 H14 2.6668 no . 3_645
H11 H15 2.7148 no . 3_645
H12 N1 2.9870 no . 3_555
H12 C1 3.3041 no . 3_555
H12 C13 3.5315 no . 1_455
H12 C14 3.5959 no . 1_455
H12 H1 2.5379 no . 3_555
H12 H15 3.5628 no . 3_645
H14 N1 3.5669 no . 3_555
H14 N1 3.1192 no . 3_655
H14 C11 3.3651 no . 3_555
H14 C11 2.9510 no . 3_655
H14 C15 3.5439 no . 1_455
H14 C20 3.1916 no . 3_655
H14 H11 2.5434 no . 3_555
H14 H11 2.6668 no . 3_655
H14 H15 3.5113 no . 1_455
H15 C1 3.2621 no . 1_565
H15 C1 3.2997 no . 1_665
H15 C2 3.0437 no . 1_565
H15 C2 3.4231 no . 1_665
H15 C11 3.3638 no . 3_655
H15 C14 3.5808 no . 1_655
H15 H1 3.1230 no . 1_565
H15 H1 2.6601 no . 1_665
H15 H2 2.7435 no . 1_565
H15 H2 2.8926 no . 1_665
H15 H11 2.7148 no . 3_655
H15 H12 3.5628 no . 3_655
H15 H14 3.5113 no . 1_655
H16 C2 3.4690 no . 1_665
H16 C5 3.2165 no . 2_565
H16 C16 3.5824 no . 1_655
H16 H2 3.1699 no . 1_565
H16 H2 2.5931 no . 1_665
H16 H4 3.2489 no . 1_565
H16 H5 3.1739 no . 2_465
H16 H5 2.5215 no . 2_565
H17 C5 3.4399 no . 2_465
H17 C5 3.1288 no . 2_565
H17 C6 3.1723 no . 2_465
H17 C6 3.2078 no . 2_565
H17 C18 3.5153 no . 1_655
H17 H5 3.0033 no . 2_465
H17 H5 2.9099 no . 2_565
H17 H6 2.4737 no . 2_465
H17 H6 3.0471 no . 2_565

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

#==============================================================================
# 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 1004407'
