# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_AX0750
_database_code_depnum_ccdc_archive 'CCDC 1435552'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H27 Cl6 I N2'
_chemical_formula_weight         671.06

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0005(5)
_cell_length_b                   9.4272(4)
_cell_length_c                   25.9285(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.1782(10)
_cell_angle_gamma                90
_cell_volume                     2877.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.78

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            35328
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6954
_reflns_number_gt                6104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+3.1240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6954
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74181(17) 0.1260(2) 0.89521(8) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.76090(17) 0.3523(2) 0.91733(8) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.7800 0.4361 0.9375 0.028 Uiso 1 1 calc R U . . .
C3 C 0.71000(17) 0.3456(2) 0.86637(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.6860 0.4238 0.8438 0.029 Uiso 1 1 calc R U . . .
C4 C 0.83076(16) 0.1736(2) 0.98836(7) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.75998(17) 0.1254(2) 1.02133(8) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.81073(18) 0.0947(2) 1.07296(8) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.7646 0.0620 1.0964 0.030 Uiso 1 1 calc R U . . .
C7 C 0.92684(19) 0.1103(2) 1.09133(8) 0.0288(5) Uani 1 1 d . . . . .
C8 C 0.99348(18) 0.1584(2) 1.05699(9) 0.0284(5) Uani 1 1 d . . . . .
H8 H 1.0729 0.1693 1.0693 0.034 Uiso 1 1 calc R U . . .
C9 C 0.94726(17) 0.1913(2) 1.00494(8) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.63350(18) 0.1073(3) 1.00271(10) 0.0345(5) Uani 1 1 d . . . . .
H10A H 0.6031 0.1889 0.9811 0.052 Uiso 1 1 calc R U . . .
H10B H 0.5965 0.1010 1.0332 0.052 Uiso 1 1 calc R U . . .
H10C H 0.6188 0.0203 0.9818 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9787(2) 0.0742(3) 1.14766(9) 0.0450(7) Uani 1 1 d . . . . .
H11A H 1.0598 0.0981 1.1546 0.068 Uiso 1 1 calc R U . . .
H11B H 0.9696 -0.0274 1.1536 0.068 Uiso 1 1 calc R U . . .
H11C H 0.9405 0.1286 1.1714 0.068 Uiso 1 1 calc R U . . .
C12 C 1.02287(19) 0.2441(3) 0.96889(10) 0.0371(6) Uani 1 1 d . . . . .
H12A H 1.0077 0.1897 0.9361 0.056 Uiso 1 1 calc R U . . .
H12B H 1.1026 0.2321 0.9860 0.056 Uiso 1 1 calc R U . . .
H12C H 1.0074 0.3447 0.9612 0.056 Uiso 1 1 calc R U . . .
C13 C 0.64492(17) 0.1506(2) 0.80177(8) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.70354(17) 0.1611(2) 0.76042(8) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.64730(19) 0.1166(2) 0.71111(8) 0.0283(5) Uani 1 1 d . . . . .
H15 H 0.6849 0.1230 0.6821 0.034 Uiso 1 1 calc R U . . .
C16 C 0.53759(19) 0.0630(2) 0.70320(8) 0.0290(5) Uani 1 1 d . . . . .
C17 C 0.48267(18) 0.0548(2) 0.74561(8) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.4075 0.0183 0.7402 0.033 Uiso 1 1 calc R U . . .
C18 C 0.53431(17) 0.0984(2) 0.79569(8) 0.0238(4) Uani 1 1 d . . . . .
C19 C 0.8231(2) 0.2181(3) 0.76735(10) 0.0344(5) Uani 1 1 d . . . . .
H19A H 0.8478 0.2166 0.7335 0.052 Uiso 1 1 calc R U . . .
H19B H 0.8741 0.1589 0.7926 0.052 Uiso 1 1 calc R U . . .
H19C H 0.8250 0.3157 0.7805 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4789(2) 0.0142(3) 0.64929(9) 0.0426(6) Uani 1 1 d . . . . .
H20A H 0.4815 -0.0895 0.6475 0.064 Uiso 1 1 calc R U . . .
H20B H 0.5174 0.0549 0.6227 0.064 Uiso 1 1 calc R U . . .
H20C H 0.3995 0.0458 0.6427 0.064 Uiso 1 1 calc R U . . .
C21 C 0.47295(18) 0.0894(3) 0.84091(9) 0.0309(5) Uani 1 1 d . . . . .
H21A H 0.3923 0.0700 0.8275 0.046 Uiso 1 1 calc R U . . .
H21B H 0.4808 0.1796 0.8601 0.046 Uiso 1 1 calc R U . . .
H21C H 0.5057 0.0128 0.8646 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8979(2) 0.8509(3) 0.29021(10) 0.0377(6) Uani 1 1 d . . . . .
H22 H 0.9723 0.8038 0.3042 0.045 Uiso 1 1 calc R U . . .
C23 C 0.64462(17) 0.6164(2) 0.04159(9) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.6186 0.6489 0.0045 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.92095(9) 1.03413(9) 0.28775(3) 0.0670(2) Uani 1 1 d . . . . .
Cl2 Cl 0.80362(6) 0.80780(11) 0.33130(3) 0.0650(2) Uani 1 1 d . . . . .
Cl3 Cl 0.84669(7) 0.78733(8) 0.22595(3) 0.05036(17) Uani 1 1 d . . . . .
Cl4 Cl 0.71208(6) 0.75843(7) 0.07919(3) 0.0563(2) Uani 1 1 d . . . . .
Cl5 Cl 0.74079(5) 0.47534(6) 0.04221(2) 0.03355(12) Uani 1 1 d . . . . .
Cl6 Cl 0.52613(4) 0.55951(7) 0.06655(2) 0.03504(13) Uani 1 1 d . . . . .
I1 I 0.66375(2) 0.73868(2) 0.89973(2) 0.02426(4) Uani 1 1 d . . . . .
N1 N 0.78026(14) 0.21401(17) 0.93497(6) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.69911(14) 0.20372(18) 0.85302(6) 0.0207(3) Uani 1 1 d . . . . .
H1 H 0.7418(18) 0.028(3) 0.8967(8) 0.020(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1 N2 1.333(3) . ?
C1 N1 1.334(2) . ?
C1 H1 0.92(2) . ?
C2 C3 1.345(3) . ?
C2 N1 1.386(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.391(3) . ?
C4 C5 1.393(3) . ?
C4 N1 1.450(2) . ?
C5 C6 1.390(3) . ?
C5 C10 1.511(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 C11 1.511(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.508(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(3) . ?
C13 C18 1.396(3) . ?
C13 N2 1.451(2) . ?
C14 C15 1.390(3) . ?
C14 C19 1.510(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C20 1.510(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.503(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Cl2 1.746(3) . ?
C22 Cl1 1.752(3) . ?
C22 Cl3 1.765(3) . ?
C22 H22 1.0000 . ?
C23 Cl6 1.756(2) . ?
C23 Cl5 1.758(2) . ?
C23 Cl4 1.759(2) . ?
C23 H23 1.0000 . ?

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
N2 C1 N1 108.24(18) . . ?
N2 C1 H1 125.5(14) . . ?
N1 C1 H1 126.2(14) . . ?
C3 C2 N1 107.18(18) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 107.11(18) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 123.06(18) . . ?
C9 C4 N1 118.20(17) . . ?
C5 C4 N1 118.67(17) . . ?
C6 C5 C4 116.98(18) . . ?
C6 C5 C10 120.66(19) . . ?
C4 C5 C10 122.36(19) . . ?
C5 C6 C7 122.07(19) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 118.70(19) . . ?
C8 C7 C11 121.0(2) . . ?
C6 C7 C11 120.3(2) . . ?
C7 C8 C9 121.74(19) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.45(19) . . ?
C4 C9 C12 122.53(19) . . ?
C8 C9 C12 120.03(19) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.25(18) . . ?
C14 C13 N2 118.45(18) . . ?
C18 C13 N2 118.22(18) . . ?
C15 C14 C13 117.28(19) . . ?
C15 C14 C19 119.8(2) . . ?
C13 C14 C19 122.88(19) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.01(19) . . ?
C15 C16 C20 120.5(2) . . ?
C17 C16 C20 120.5(2) . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C13 116.89(19) . . ?
C17 C18 C21 121.04(19) . . ?
C13 C18 C21 122.06(19) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl2 C22 Cl1 112.16(15) . . ?
Cl2 C22 Cl3 110.41(14) . . ?
Cl1 C22 Cl3 109.20(14) . . ?
Cl2 C22 H22 108.3 . . ?
Cl1 C22 H22 108.3 . . ?
Cl3 C22 H22 108.3 . . ?
Cl6 C23 Cl5 110.05(12) . . ?
Cl6 C23 Cl4 110.29(12) . . ?
Cl5 C23 Cl4 109.87(12) . . ?
Cl6 C23 H23 108.9 . . ?
Cl5 C23 H23 108.9 . . ?
Cl4 C23 H23 108.9 . . ?
C1 N1 C2 108.59(17) . . ?
C1 N1 C4 126.33(17) . . ?
C2 N1 C4 125.05(16) . . ?
C1 N2 C3 108.88(17) . . ?
C1 N2 C13 126.50(17) . . ?
C3 N2 C13 124.57(17) . . ?

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
N1 C2 C3 N2 -0.4(2) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
N1 C4 C5 C6 -176.77(18) . . . . ?
C9 C4 C5 C10 179.8(2) . . . . ?
N1 C4 C5 C10 2.9(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C10 C5 C6 C7 -180.0(2) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C7 C11 -179.4(2) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C11 C7 C8 C9 179.6(2) . . . . ?
C5 C4 C9 C8 0.2(3) . . . . ?
N1 C4 C9 C8 177.00(18) . . . . ?
C5 C4 C9 C12 -179.8(2) . . . . ?
N1 C4 C9 C12 -2.9(3) . . . . ?
C7 C8 C9 C4 -0.2(3) . . . . ?
C7 C8 C9 C12 179.7(2) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
N2 C13 C14 C15 -176.58(18) . . . . ?
C18 C13 C14 C19 179.9(2) . . . . ?
N2 C13 C14 C19 3.3(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C19 C14 C15 C16 179.7(2) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C14 C15 C16 C20 -179.5(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C20 C16 C17 C18 179.8(2) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C16 C17 C18 C21 179.6(2) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
N2 C13 C18 C17 176.93(18) . . . . ?
C14 C13 C18 C21 -179.5(2) . . . . ?
N2 C13 C18 C21 -3.0(3) . . . . ?
N2 C1 N1 C2 0.2(2) . . . . ?
N2 C1 N1 C4 178.36(17) . . . . ?
C3 C2 N1 C1 0.1(2) . . . . ?
C3 C2 N1 C4 -178.09(18) . . . . ?
C9 C4 N1 C1 107.2(2) . . . . ?
C5 C4 N1 C1 -75.8(3) . . . . ?
C9 C4 N1 C2 -74.9(3) . . . . ?
C5 C4 N1 C2 102.1(2) . . . . ?
N1 C1 N2 C3 -0.4(2) . . . . ?
N1 C1 N2 C13 -177.74(18) . . . . ?
C2 C3 N2 C1 0.5(2) . . . . ?
C2 C3 N2 C13 177.89(18) . . . . ?
C14 C13 N2 C1 -107.7(2) . . . . ?
C18 C13 N2 C1 75.6(3) . . . . ?
C14 C13 N2 C3 75.3(3) . . . . ?
C18 C13 N2 C3 -101.4(2) . . . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.067

_shelxl_version_number           2014-3



