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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_is_dh1h017
_audit_creation_method           SHELXL-97

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

# CHEMICAL DATA

_chemical_name_systematic        
;
6-Nitro-9H-3,9'-bicarbazole
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H15 N3 O2'
_chemical_formula_sum            'C24 H15 N3 O2'
_chemical_formula_weight         377.39

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7311(10)
_cell_length_b                   15.7373(13)
_cell_length_c                   9.2462(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.025(2)
_cell_angle_gamma                90.00
_cell_volume                     1797.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2420
_cell_measurement_theta_min      5.177
_cell_measurement_theta_max      53.245

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19875
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         30.00
_reflns_number_total             5202
_reflns_number_gt                2810
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms (except H1)
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.1020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5202
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT 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 0.42093(12) 0.12357(9) 0.98506(14) 0.0270(3) Uani 1 1 d . . .
N2 N 0.12467(12) 0.25102(10) 0.48908(15) 0.0279(4) Uani 1 1 d . . .
N3 N 0.02230(13) -0.06887(10) 0.24846(17) 0.0352(4) Uani 1 1 d . . .
O1 O 0.06816(12) -0.12971(9) 0.32096(16) 0.0491(4) Uani 1 1 d . . .
O2 O -0.04290(12) -0.07768(9) 0.12558(15) 0.0477(4) Uani 1 1 d . . .
C1 C 0.39219(14) 0.05883(11) 1.07253(18) 0.0260(4) Uani 1 1 d . . .
C2 C 0.29645(15) 0.01216(11) 1.05038(19) 0.0325(5) Uani 1 1 d . . .
H2 H 0.2383 0.0213 0.9656 0.039 Uiso 1 1 calc R . .
C3 C 0.28961(17) -0.04804(12) 1.1569(2) 0.0408(5) Uani 1 1 d . . .
H3 H 0.2252 -0.0806 1.1445 0.049 Uiso 1 1 calc R . .
C4 C 0.37445(19) -0.06239(13) 1.2818(2) 0.0444(5) Uani 1 1 d . . .
H4 H 0.3675 -0.1048 1.3521 0.053 Uiso 1 1 calc R . .
C5 C 0.46797(18) -0.01544(13) 1.30371(19) 0.0391(5) Uani 1 1 d . . .
H5 H 0.5257 -0.0251 1.3889 0.047 Uiso 1 1 calc R . .
C6 C 0.47736(15) 0.04663(11) 1.19944(18) 0.0297(4) Uani 1 1 d . . .
C7 C 0.56129(15) 0.10658(11) 1.19017(18) 0.0284(4) Uani 1 1 d . . .
C8 C 0.66306(16) 0.12469(12) 1.2821(2) 0.0358(5) Uani 1 1 d . . .
H8 H 0.6878 0.0960 1.3745 0.043 Uiso 1 1 calc R . .
C9 C 0.72707(16) 0.18455(13) 1.2372(2) 0.0408(5) Uani 1 1 d . . .
H9 H 0.7962 0.1975 1.2995 0.049 Uiso 1 1 calc R . .
C10 C 0.69173(16) 0.22652(12) 1.1009(2) 0.0384(5) Uani 1 1 d . . .
H10 H 0.7383 0.2665 1.0709 0.046 Uiso 1 1 calc R . .
C11 C 0.59040(15) 0.21124(11) 1.0083(2) 0.0331(4) Uani 1 1 d . . .
H11 H 0.5666 0.2402 0.9160 0.040 Uiso 1 1 calc R . .
C12 C 0.52485(14) 0.15197(11) 1.05565(18) 0.0270(4) Uani 1 1 d . . .
C13 C 0.35040(14) 0.15982(11) 0.85637(18) 0.0260(4) Uani 1 1 d . . .
C14 C 0.29157(14) 0.10690(11) 0.74645(18) 0.0264(4) Uani 1 1 d . . .
H14 H 0.3019 0.0471 0.7526 0.032 Uiso 1 1 calc R . .
C15 C 0.21691(14) 0.14293(10) 0.62662(18) 0.0250(4) Uani 1 1 d . . .
C16 C 0.14322(14) 0.10797(11) 0.49633(17) 0.0251(4) Uani 1 1 d . . .
C17 C 0.12064(14) 0.02589(11) 0.44237(19) 0.0284(4) Uani 1 1 d . . .
H17 H 0.1553 -0.0219 0.4962 0.034 Uiso 1 1 calc R . .
C18 C 0.04578(15) 0.01644(11) 0.30737(18) 0.0280(4) Uani 1 1 d . . .
C19 C -0.00791(15) 0.08505(12) 0.22489(19) 0.0308(4) Uani 1 1 d . . .
H19 H -0.0588 0.0753 0.1327 0.037 Uiso 1 1 calc R . .
C20 C 0.01320(14) 0.16664(11) 0.27773(18) 0.0296(4) Uani 1 1 d . . .
H20 H -0.0224 0.2139 0.2232 0.035 Uiso 1 1 calc R . .
C21 C 0.08838(14) 0.17769(11) 0.41369(18) 0.0252(4) Uani 1 1 d . . .
C22 C 0.20408(14) 0.23179(11) 0.61742(18) 0.0251(4) Uani 1 1 d . . .
C23 C 0.26584(14) 0.28546(11) 0.72487(18) 0.0270(4) Uani 1 1 d . . .
H23 H 0.2586 0.3454 0.7161 0.032 Uiso 1 1 calc R . .
C24 C 0.33795(15) 0.24879(11) 0.84454(18) 0.0271(4) Uani 1 1 d . . .
H24 H 0.3799 0.2841 0.9202 0.033 Uiso 1 1 calc R . .
H1 H 0.1046(17) 0.3029(14) 0.455(2) 0.055(7) Uiso 1 1 d . . .


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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.399(2) . ?
N1 C1 1.403(2) . ?
N1 C13 1.425(2) . ?
N2 C21 1.369(2) . ?
N2 C22 1.393(2) . ?
N2 H1 0.89(2) . ?
N3 O1 1.2318(19) . ?
N3 O2 1.2418(19) . ?
N3 C18 1.452(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.405(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.412(2) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.385(2) . ?
C13 C24 1.410(2) . ?
C14 C15 1.394(2) . ?
C14 H14 0.9500 . ?
C15 C22 1.408(2) . ?
C15 C16 1.444(2) . ?
C16 C17 1.389(2) . ?
C16 C21 1.420(2) . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(2) . ?
C19 C20 1.377(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C22 C23 1.393(2) . ?
C23 C24 1.381(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C1 108.19(14) . . ?
C12 N1 C13 126.52(14) . . ?
C1 N1 C13 124.92(15) . . ?
C21 N2 C22 109.65(15) . . ?
C21 N2 H1 123.9(13) . . ?
C22 N2 H1 126.2(14) . . ?
O1 N3 O2 122.32(16) . . ?
O1 N3 C18 119.15(15) . . ?
O2 N3 C18 118.53(16) . . ?
C2 C1 N1 129.66(16) . . ?
C2 C1 C6 121.39(16) . . ?
N1 C1 C6 108.93(15) . . ?
C3 C2 C1 117.34(18) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 122.02(19) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.27(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.35(18) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 119.60(18) . . ?
C5 C6 C7 133.31(18) . . ?
C1 C6 C7 107.08(15) . . ?
C8 C7 C12 119.43(17) . . ?
C8 C7 C6 133.52(17) . . ?
C12 C7 C6 107.04(15) . . ?
C9 C8 C7 119.15(18) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.78(19) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 121.55(19) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.50(18) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 N1 129.71(16) . . ?
C11 C12 C7 121.50(17) . . ?
N1 C12 C7 108.73(15) . . ?
C14 C13 C24 120.62(15) . . ?
C14 C13 N1 119.44(15) . . ?
C24 C13 N1 119.90(15) . . ?
C13 C14 C15 118.82(16) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C22 119.93(15) . . ?
C14 C15 C16 133.48(15) . . ?
C22 C15 C16 106.59(14) . . ?
C17 C16 C21 119.54(16) . . ?
C17 C16 C15 133.60(16) . . ?
C21 C16 C15 106.85(14) . . ?
C18 C17 C16 117.49(16) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C19 123.17(16) . . ?
C17 C18 N3 118.18(16) . . ?
C19 C18 N3 118.65(16) . . ?
C20 C19 C18 119.88(16) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 117.94(16) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
N2 C21 C20 129.60(16) . . ?
N2 C21 C16 108.42(15) . . ?
C20 C21 C16 121.97(16) . . ?
C23 C22 N2 130.06(16) . . ?
C23 C22 C15 121.46(15) . . ?
N2 C22 C15 108.47(15) . . ?
C24 C23 C22 117.95(16) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C13 121.15(16) . . ?
C23 C24 H24 119.4 . . ?
C13 C24 H24 119.4 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 178.69(17) . . . . ?
C13 N1 C1 C2 5.3(3) . . . . ?
C12 N1 C1 C6 0.57(18) . . . . ?
C13 N1 C1 C6 -172.81(15) . . . . ?
N1 C1 C2 C3 -179.30(16) . . . . ?
C6 C1 C2 C3 -1.4(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C7 178.69(18) . . . . ?
C2 C1 C6 C5 2.2(2) . . . . ?
N1 C1 C6 C5 -179.54(15) . . . . ?
C2 C1 C6 C7 -177.86(15) . . . . ?
N1 C1 C6 C7 0.44(18) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C1 C6 C7 C8 179.59(18) . . . . ?
C5 C6 C7 C12 178.71(18) . . . . ?
C1 C6 C7 C12 -1.27(18) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
C6 C7 C8 C9 177.00(18) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 N1 -179.07(16) . . . . ?
C10 C11 C12 C7 -2.3(3) . . . . ?
C1 N1 C12 C11 175.70(17) . . . . ?
C13 N1 C12 C11 -11.1(3) . . . . ?
C1 N1 C12 C7 -1.38(18) . . . . ?
C13 N1 C12 C7 171.86(15) . . . . ?
C8 C7 C12 C11 3.6(2) . . . . ?
C6 C7 C12 C11 -175.73(15) . . . . ?
C8 C7 C12 N1 -179.08(15) . . . . ?
C6 C7 C12 N1 1.64(18) . . . . ?
C12 N1 C13 C14 138.47(17) . . . . ?
C1 N1 C13 C14 -49.4(2) . . . . ?
C12 N1 C13 C24 -43.9(2) . . . . ?
C1 N1 C13 C24 128.25(17) . . . . ?
C24 C13 C14 C15 -2.3(2) . . . . ?
N1 C13 C14 C15 175.26(15) . . . . ?
C13 C14 C15 C22 1.3(2) . . . . ?
C13 C14 C15 C16 -179.49(17) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C22 C15 C16 C17 178.56(18) . . . . ?
C14 C15 C16 C21 -179.46(18) . . . . ?
C22 C15 C16 C21 -0.20(18) . . . . ?
C21 C16 C17 C18 1.0(2) . . . . ?
C15 C16 C17 C18 -177.64(17) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 N3 179.21(15) . . . . ?
O1 N3 C18 C17 1.1(2) . . . . ?
O2 N3 C18 C17 -178.29(16) . . . . ?
O1 N3 C18 C19 -179.17(16) . . . . ?
O2 N3 C18 C19 1.5(2) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
N3 C18 C19 C20 -179.67(15) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C22 N2 C21 C20 -177.04(16) . . . . ?
C22 N2 C21 C16 1.53(19) . . . . ?
C19 C20 C21 N2 179.00(17) . . . . ?
C19 C20 C21 C16 0.6(2) . . . . ?
C17 C16 C21 N2 -179.78(15) . . . . ?
C15 C16 C21 N2 -0.81(18) . . . . ?
C17 C16 C21 C20 -1.1(2) . . . . ?
C15 C16 C21 C20 177.90(15) . . . . ?
C21 N2 C22 C23 177.78(17) . . . . ?
C21 N2 C22 C15 -1.67(19) . . . . ?
C14 C15 C22 C23 1.0(2) . . . . ?
C16 C15 C22 C23 -178.39(15) . . . . ?
C14 C15 C22 N2 -179.50(15) . . . . ?
C16 C15 C22 N2 1.12(18) . . . . ?
N2 C22 C23 C24 178.37(16) . . . . ?
C15 C22 C23 C24 -2.2(2) . . . . ?
C22 C23 C24 C13 1.2(2) . . . . ?
C14 C13 C24 C23 1.1(3) . . . . ?
N1 C13 C24 C23 -176.51(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 957610'
#######################################################################
#
#                 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_is_t12
_audit_creation_method           SHELXL-97

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

# CHEMICAL DATA

_chemical_name_systematic        
;
6-Methoxy-9H-2,9'-bicarbazole
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 N2 O'
_chemical_formula_sum            'C25 H18 N2 O'
_chemical_formula_weight         362.41

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6024(5)
_cell_length_b                   7.6803(2)
_cell_length_c                   19.0480(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.443(2)
_cell_angle_gamma                90.00
_cell_volume                     1800.35(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5366
_cell_measurement_theta_min      4.888
_cell_measurement_theta_max      62.874

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25408
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         32.50
_reflns_number_total             6521
_reflns_number_gt                4472
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms (except H1) 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.3849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6521
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT 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 0.71488(8) 0.58607(13) 0.31377(5) 0.0210(2) Uani 1 1 d . . .
N2 N 0.87789(8) 0.01201(13) 0.28981(6) 0.0216(2) Uani 1 1 d . . .
O1 O 1.24213(7) -0.24089(12) 0.47574(5) 0.0286(2) Uani 1 1 d . . .
C1 C 0.64705(9) 0.66351(15) 0.35372(7) 0.0206(2) Uani 1 1 d . . .
C2 C 0.62769(10) 0.61700(17) 0.42069(7) 0.0254(3) Uani 1 1 d . . .
H2 H 0.6668 0.5251 0.4481 0.031 Uiso 1 1 calc R . .
C3 C 0.54923(11) 0.71000(18) 0.44554(7) 0.0282(3) Uani 1 1 d . . .
H3 H 0.5336 0.6799 0.4906 0.034 Uiso 1 1 calc R . .
C4 C 0.49220(10) 0.84729(19) 0.40603(7) 0.0295(3) Uani 1 1 d . . .
H4 H 0.4380 0.9073 0.4243 0.035 Uiso 1 1 calc R . .
C5 C 0.51381(10) 0.89649(17) 0.34076(7) 0.0252(3) Uani 1 1 d . . .
H5 H 0.4761 0.9911 0.3145 0.030 Uiso 1 1 calc R . .
C6 C 0.59230(9) 0.80420(15) 0.31423(7) 0.0208(2) Uani 1 1 d . . .
C7 C 0.63141(9) 0.81559(15) 0.24847(6) 0.0198(2) Uani 1 1 d . . .
C8 C 0.61209(10) 0.93200(16) 0.19088(7) 0.0235(2) Uani 1 1 d . . .
H8 H 0.5620 1.0250 0.1894 0.028 Uiso 1 1 calc R . .
C9 C 0.66706(10) 0.90993(17) 0.13590(7) 0.0265(3) Uani 1 1 d . . .
H9 H 0.6555 0.9895 0.0968 0.032 Uiso 1 1 calc R . .
C10 C 0.73971(10) 0.77067(17) 0.13765(7) 0.0258(3) Uani 1 1 d . . .
H10 H 0.7758 0.7569 0.0991 0.031 Uiso 1 1 calc R . .
C11 C 0.76037(10) 0.65283(16) 0.19396(7) 0.0229(2) Uani 1 1 d . . .
H11 H 0.8094 0.5586 0.1945 0.028 Uiso 1 1 calc R . .
C12 C 0.70629(9) 0.67822(15) 0.24977(6) 0.0193(2) Uani 1 1 d . . .
C13 C 0.78991(9) 0.44769(15) 0.33727(6) 0.0201(2) Uani 1 1 d . . .
C14 C 0.78451(9) 0.29754(15) 0.29624(6) 0.0205(2) Uani 1 1 d . . .
H14 H 0.7299 0.2820 0.2538 0.025 Uiso 1 1 calc R . .
C15 C 0.86298(9) 0.17049(15) 0.32016(6) 0.0188(2) Uani 1 1 d . . .
C16 C 0.96694(9) -0.07072(15) 0.33233(6) 0.0195(2) Uani 1 1 d . . .
C17 C 1.01383(10) -0.23065(16) 0.32246(7) 0.0243(3) Uani 1 1 d . . .
H17 H 0.9840 -0.3030 0.2826 0.029 Uiso 1 1 calc R . .
C18 C 1.10509(10) -0.28033(16) 0.37251(7) 0.0258(3) Uani 1 1 d . . .
H18 H 1.1385 -0.3888 0.3668 0.031 Uiso 1 1 calc R . .
C19 C 1.14982(9) -0.17470(16) 0.43162(7) 0.0220(2) Uani 1 1 d . . .
C20 C 1.10257(9) -0.01674(15) 0.44262(6) 0.0204(2) Uani 1 1 d . . .
H20 H 1.1315 0.0534 0.4833 0.024 Uiso 1 1 calc R . .
C21 C 1.01041(9) 0.03590(15) 0.39150(6) 0.0188(2) Uani 1 1 d . . .
C22 C 0.94399(9) 0.19138(15) 0.38371(6) 0.0185(2) Uani 1 1 d . . .
C23 C 0.94570(10) 0.34342(16) 0.42410(6) 0.0234(2) Uani 1 1 d . . .
H23 H 0.9989 0.3589 0.4673 0.028 Uiso 1 1 calc R . .
C24 C 0.86924(10) 0.47088(16) 0.40055(7) 0.0239(2) Uani 1 1 d . . .
H24 H 0.8703 0.5753 0.4274 0.029 Uiso 1 1 calc R . .
C25 C 1.29560(10) -0.13277(19) 0.53331(8) 0.0306(3) Uani 1 1 d . . .
H25A H 1.3135 -0.0208 0.5141 0.046 Uiso 1 1 calc R . .
H25B H 1.3625 -0.1898 0.5587 0.046 Uiso 1 1 calc R . .
H25C H 1.2476 -0.1133 0.5667 0.046 Uiso 1 1 calc R . .
H1 H 0.8357(13) -0.029(2) 0.2512(9) 0.034(4) Uiso 1 1 d . . .


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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.3936(15) . ?
N1 C1 1.3942(15) . ?
N1 C13 1.4289(14) . ?
N2 C15 1.3776(15) . ?
N2 C16 1.3884(15) . ?
N2 H1 0.867(16) . ?
O1 C19 1.3772(14) . ?
O1 C25 1.4239(16) . ?
C1 C2 1.3959(18) . ?
C1 C6 1.4092(16) . ?
C2 C3 1.3833(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4006(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3815(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3971(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.4442(17) . ?
C7 C8 1.3952(17) . ?
C7 C12 1.4122(16) . ?
C8 C9 1.3849(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4036(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3845(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3946(17) . ?
C11 H11 0.9500 . ?
C13 C14 1.3865(16) . ?
C13 C24 1.4018(16) . ?
C14 C15 1.3942(16) . ?
C14 H14 0.9500 . ?
C15 C22 1.4145(16) . ?
C16 C17 1.3932(16) . ?
C16 C21 1.4051(16) . ?
C17 C18 1.3802(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4035(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.3870(16) . ?
C20 C21 1.4048(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.4474(16) . ?
C22 C23 1.3960(16) . ?
C23 C24 1.3791(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C1 108.64(9) . . ?
C12 N1 C13 124.97(10) . . ?
C1 N1 C13 126.05(10) . . ?
C15 N2 C16 109.00(10) . . ?
C15 N2 H1 124.1(10) . . ?
C16 N2 H1 126.9(10) . . ?
C19 O1 C25 116.88(10) . . ?
N1 C1 C2 129.65(11) . . ?
N1 C1 C6 108.84(10) . . ?
C2 C1 C6 121.47(11) . . ?
C3 C2 C1 117.33(12) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.79(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.77(12) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.62(12) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.96(11) . . ?
C5 C6 C7 133.12(11) . . ?
C1 C6 C7 106.87(10) . . ?
C8 C7 C12 119.69(11) . . ?
C8 C7 C6 133.35(11) . . ?
C12 C7 C6 106.93(10) . . ?
C9 C8 C7 119.02(11) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.35(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.96(12) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 117.25(11) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
N1 C12 C11 129.59(11) . . ?
N1 C12 C7 108.69(10) . . ?
C11 C12 C7 121.71(11) . . ?
C14 C13 C24 121.99(11) . . ?
C14 C13 N1 119.55(10) . . ?
C24 C13 N1 118.43(10) . . ?
C13 C14 C15 116.92(11) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
N2 C15 C14 129.24(11) . . ?
N2 C15 C22 108.71(10) . . ?
C14 C15 C22 122.05(10) . . ?
N2 C16 C17 129.62(11) . . ?
N2 C16 C21 109.13(10) . . ?
C17 C16 C21 121.24(11) . . ?
C18 C17 C16 117.71(11) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 121.68(11) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
O1 C19 C20 124.35(11) . . ?
O1 C19 C18 114.62(11) . . ?
C20 C19 C18 121.03(11) . . ?
C19 C20 C21 117.69(11) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C20 C21 C16 120.63(11) . . ?
C20 C21 C22 132.99(11) . . ?
C16 C21 C22 106.36(10) . . ?
C23 C22 C15 119.28(10) . . ?
C23 C22 C21 133.93(11) . . ?
C15 C22 C21 106.79(10) . . ?
C24 C23 C22 119.20(11) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C13 120.56(11) . . ?
C23 C24 H24 119.7 . . ?
C13 C24 H24 119.7 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 179.42(12) . . . . ?
C13 N1 C1 C2 -7.0(2) . . . . ?
C12 N1 C1 C6 1.45(13) . . . . ?
C13 N1 C1 C6 175.07(10) . . . . ?
N1 C1 C2 C3 -175.15(12) . . . . ?
C6 C1 C2 C3 2.60(18) . . . . ?
C1 C2 C3 C4 -0.95(19) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C4 C5 C6 C1 0.38(18) . . . . ?
C4 C5 C6 C7 177.31(13) . . . . ?
N1 C1 C6 C5 175.80(11) . . . . ?
C2 C1 C6 C5 -2.36(18) . . . . ?
N1 C1 C6 C7 -1.85(13) . . . . ?
C2 C1 C6 C7 179.98(11) . . . . ?
C5 C6 C7 C8 6.8(2) . . . . ?
C1 C6 C7 C8 -176.03(12) . . . . ?
C5 C6 C7 C12 -175.66(13) . . . . ?
C1 C6 C7 C12 1.56(12) . . . . ?
C12 C7 C8 C9 0.06(17) . . . . ?
C6 C7 C8 C9 177.40(12) . . . . ?
C7 C8 C9 C10 1.07(18) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C9 C10 C11 C12 -0.37(18) . . . . ?
C1 N1 C12 C11 178.10(12) . . . . ?
C13 N1 C12 C11 4.39(19) . . . . ?
C1 N1 C12 C7 -0.45(13) . . . . ?
C13 N1 C12 C7 -174.15(10) . . . . ?
C10 C11 C12 N1 -176.85(12) . . . . ?
C10 C11 C12 C7 1.53(17) . . . . ?
C8 C7 C12 N1 177.28(10) . . . . ?
C6 C7 C12 N1 -0.70(13) . . . . ?
C8 C7 C12 C11 -1.40(17) . . . . ?
C6 C7 C12 C11 -179.38(11) . . . . ?
C12 N1 C13 C14 -61.64(16) . . . . ?
C1 N1 C13 C14 125.74(13) . . . . ?
C12 N1 C13 C24 116.49(13) . . . . ?
C1 N1 C13 C24 -56.13(16) . . . . ?
C24 C13 C14 C15 -0.95(18) . . . . ?
N1 C13 C14 C15 177.10(11) . . . . ?
C16 N2 C15 C14 179.68(12) . . . . ?
C16 N2 C15 C22 0.02(13) . . . . ?
C13 C14 C15 N2 -178.88(11) . . . . ?
C13 C14 C15 C22 0.73(17) . . . . ?
C15 N2 C16 C17 -178.55(12) . . . . ?
C15 N2 C16 C21 0.18(13) . . . . ?
N2 C16 C17 C18 178.09(12) . . . . ?
C21 C16 C17 C18 -0.51(18) . . . . ?
C16 C17 C18 C19 0.10(19) . . . . ?
C25 O1 C19 C20 -4.50(17) . . . . ?
C25 O1 C19 C18 175.22(11) . . . . ?
C17 C18 C19 O1 -178.66(11) . . . . ?
C17 C18 C19 C20 1.08(19) . . . . ?
O1 C19 C20 C21 177.93(11) . . . . ?
C18 C19 C20 C21 -1.77(17) . . . . ?
C19 C20 C21 C16 1.36(17) . . . . ?
C19 C20 C21 C22 -177.04(12) . . . . ?
N2 C16 C21 C20 -179.09(10) . . . . ?
C17 C16 C21 C20 -0.22(17) . . . . ?
N2 C16 C21 C22 -0.30(13) . . . . ?
C17 C16 C21 C22 178.56(11) . . . . ?
N2 C15 C22 C23 179.87(10) . . . . ?
C14 C15 C22 C23 0.19(17) . . . . ?
N2 C15 C22 C21 -0.21(13) . . . . ?
C14 C15 C22 C21 -179.89(11) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C16 C21 C22 C23 -179.79(13) . . . . ?
C20 C21 C22 C15 178.88(12) . . . . ?
C16 C21 C22 C15 0.31(12) . . . . ?
C15 C22 C23 C24 -0.91(18) . . . . ?
C21 C22 C23 C24 179.20(12) . . . . ?
C22 C23 C24 C13 0.70(19) . . . . ?
C14 C13 C24 C23 0.26(19) . . . . ?
N1 C13 C24 C23 -177.82(11) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        32.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.056

#=====================  End of is_t12 =================================

#=====================  End of CIF submission =================================
_database_code_depnum_ccdc_archive 'CCDC 957611'
