# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_140617a
_database_code_depnum_ccdc_archive 'CCDC 1031671'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Cd I2 N8'
_chemical_formula_weight         714.62

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.468(4)
_cell_length_b                   13.931(4)
_cell_length_c                   22.740(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4583(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_T_max  0.6091
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            22781
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4039
_reflns_number_gt                3544
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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 > 2sigma(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)+(0.0132P)²+3.5402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00078(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4039
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0392
_refine_ls_wR_factor_gt          0.0368
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.627206(12) 0.406722(13) 0.261548(8) 0.02874(6) Uani 1 1 d . . .
I1 I 0.792389(13) 0.275898(12) 0.259156(8) 0.03681(6) Uani 1 1 d . . .
I2 I 0.472486(12) 0.543654(13) 0.262216(9) 0.04055(7) Uani 1 1 d . . .
N1 N 0.71763(15) 0.50222(16) -0.07719(9) 0.0348(5) Uani 1 1 d . . .
N2 N 0.76965(17) 0.42108(16) -0.08114(10) 0.0440(6) Uani 1 1 d . . .
N3 N 0.81078(15) 0.52844(16) -0.15054(9) 0.0356(5) Uani 1 1 d . . .
N4 N 0.71916(14) 0.52432(14) 0.21111(9) 0.0305(5) Uani 1 1 d . . .
H4A H 0.7060 0.5827 0.2259 0.037 Uiso 1 1 calc R . .
H4B H 0.7792 0.5124 0.2184 0.037 Uiso 1 1 calc R . .
N5 N 0.55967(16) 0.23358(16) 0.10048(9) 0.0370(5) Uani 1 1 d . . .
N6 N 0.48896(19) 0.2970(2) 0.09582(12) 0.0616(8) Uani 1 1 d . . .
N7 N 0.57692(14) 0.33130(15) 0.17432(9) 0.0310(5) Uani 1 1 d . . .
N8 N 0.53564(15) 0.21067(15) -0.18636(9) 0.0354(5) Uani 1 1 d . . .
H8A H 0.5553 0.2697 -0.1964 0.042 Uiso 1 1 calc R . .
H8B H 0.4764 0.2052 -0.1980 0.042 Uiso 1 1 calc R . .
C1 C 0.8244(2) 0.44128(19) -0.12592(12) 0.0385(7) Uani 1 1 d . . .
H1 H 0.8691 0.3987 -0.1395 0.046 Uiso 1 1 calc R . .
C2 C 0.7428(2) 0.5641(2) -0.11830(11) 0.0386(7) Uani 1 1 d . . .
H2 H 0.7165 0.6243 -0.1238 0.046 Uiso 1 1 calc R . .
C3 C 0.64048(19) 0.5101(2) -0.03541(12) 0.0425(7) Uani 1 1 d . . .
H3A H 0.6012 0.4542 -0.0398 0.051 Uiso 1 1 calc R . .
H3B H 0.6040 0.5661 -0.0456 0.051 Uiso 1 1 calc R . .
C4 C 0.66881(18) 0.51812(19) 0.02818(11) 0.0347(6) Uani 1 1 d . . .
C5 C 0.63186(19) 0.5903(2) 0.06282(12) 0.0408(7) Uani 1 1 d . . .
H5 H 0.5942 0.6366 0.0456 0.049 Uiso 1 1 calc R . .
C6 C 0.64979(19) 0.59507(19) 0.12272(12) 0.0393(7) Uani 1 1 d . . .
H6 H 0.6244 0.6442 0.1452 0.047 Uiso 1 1 calc R . .
C7 C 0.70553(17) 0.52661(17) 0.14898(11) 0.0289(6) Uani 1 1 d . . .
C8 C 0.74393(18) 0.45493(19) 0.11434(11) 0.0335(6) Uani 1 1 d . . .
H8 H 0.7823 0.4092 0.1314 0.040 Uiso 1 1 calc R . .
C9 C 0.72577(18) 0.45077(19) 0.05498(12) 0.0359(6) Uani 1 1 d . . .
H9 H 0.7520 0.4022 0.0325 0.043 Uiso 1 1 calc R . .
C10 C 0.5035(2) 0.3541(2) 0.14113(13) 0.0545(9) Uani 1 1 d . . .
H10 H 0.4656 0.4063 0.1495 0.065 Uiso 1 1 calc R . .
C11 C 0.60985(19) 0.25433(19) 0.14739(11) 0.0351(6) Uani 1 1 d . . .
H11 H 0.6612 0.2196 0.1598 0.042 Uiso 1 1 calc R . .
C12 C 0.5672(3) 0.1488(2) 0.06235(12) 0.0501(8) Uani 1 1 d . . .
H12A H 0.5204 0.1026 0.0739 0.060 Uiso 1 1 calc R . .
H12B H 0.6271 0.1192 0.0685 0.060 Uiso 1 1 calc R . .
C13 C 0.5559(2) 0.17074(18) -0.00240(11) 0.0371(6) Uani 1 1 d . . .
C14 C 0.4869(2) 0.1277(2) -0.03431(12) 0.0438(7) Uani 1 1 d . . .
H14 H 0.4446 0.0883 -0.0152 0.053 Uiso 1 1 calc R . .
C15 C 0.47883(19) 0.1415(2) -0.09468(12) 0.0412(7) Uani 1 1 d . . .
H15 H 0.4326 0.1101 -0.1155 0.049 Uiso 1 1 calc R . .
C16 C 0.53931(18) 0.20182(17) -0.12371(11) 0.0314(6) Uani 1 1 d . . .
C17 C 0.6075(2) 0.2471(2) -0.09172(13) 0.0456(7) Uani 1 1 d . . .
H17 H 0.6480 0.2890 -0.1104 0.055 Uiso 1 1 calc R . .
C18 C 0.6161(2) 0.2308(2) -0.03211(13) 0.0487(8) Uani 1 1 d . . .
H18 H 0.6634 0.2608 -0.0114 0.058 Uiso 1 1 calc R . .


_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
Cd1 N7 2.360(2) . ?
Cd1 N3 2.370(2) 2_665 ?
Cd1 N4 2.402(2) . ?
Cd1 N8 2.415(2) 8_566 ?
Cd1 I2 2.9411(6) . ?
Cd1 I1 3.0060(7) . ?
N1 C2 1.323(3) . ?
N1 N2 1.361(3) . ?
N1 C3 1.470(3) . ?
N2 C1 1.321(3) . ?
N3 C2 1.323(3) . ?
N3 C1 1.352(3) . ?
N3 Cd1 2.370(2) 2_664 ?
N4 C7 1.427(3) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C11 1.322(3) . ?
N5 N6 1.356(3) . ?
N5 C12 1.470(3) . ?
N6 C10 1.318(4) . ?
N7 C11 1.324(3) . ?
N7 C10 1.341(3) . ?
N8 C16 1.431(3) . ?
N8 Cd1 2.415(2) 8_565 ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.385(4) . ?
C4 C9 1.390(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(3) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.372(4) . ?
C13 C18 1.383(4) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
N7 Cd1 N3 174.54(7) . 2_665 ?
N7 Cd1 N4 94.19(7) . . ?
N3 Cd1 N4 86.17(7) 2_665 . ?
N7 Cd1 N8 86.66(7) . 8_566 ?
N3 Cd1 N8 92.98(8) 2_665 8_566 ?
N4 Cd1 N8 179.15(7) . 8_566 ?
N7 Cd1 I2 93.35(5) . . ?
N3 Cd1 I2 92.10(6) 2_665 . ?
N4 Cd1 I2 88.95(5) . . ?
N8 Cd1 I2 91.10(6) 8_566 . ?
N7 Cd1 I1 87.70(5) . . ?
N3 Cd1 I1 86.87(6) 2_665 . ?
N4 Cd1 I1 87.97(5) . . ?
N8 Cd1 I1 91.97(6) 8_566 . ?
I2 Cd1 I1 176.805(8) . . ?
C2 N1 N2 110.0(2) . . ?
C2 N1 C3 128.1(2) . . ?
N2 N1 C3 121.6(2) . . ?
C1 N2 N1 101.9(2) . . ?
C2 N3 C1 102.5(2) . . ?
C2 N3 Cd1 127.27(17) . 2_664 ?
C1 N3 Cd1 129.53(18) . 2_664 ?
C7 N4 Cd1 114.31(15) . . ?
C7 N4 H4A 108.7 . . ?
Cd1 N4 H4A 108.7 . . ?
C7 N4 H4B 108.7 . . ?
Cd1 N4 H4B 108.7 . . ?
H4A N4 H4B 107.6 . . ?
C11 N5 N6 109.6(2) . . ?
C11 N5 C12 127.7(2) . . ?
N6 N5 C12 122.3(2) . . ?
C10 N6 N5 102.2(2) . . ?
C11 N7 C10 102.5(2) . . ?
C11 N7 Cd1 129.70(17) . . ?
C10 N7 Cd1 127.73(18) . . ?
C16 N8 Cd1 114.18(15) . 8_565 ?
C16 N8 H8A 108.7 . . ?
Cd1 N8 H8A 108.7 8_565 . ?
C16 N8 H8B 108.7 . . ?
Cd1 N8 H8B 108.7 8_565 . ?
H8A N8 H8B 107.6 . . ?
N2 C1 N3 115.0(3) . . ?
N2 C1 H1 122.5 . . ?
N3 C1 H1 122.5 . . ?
N1 C2 N3 110.6(2) . . ?
N1 C2 H2 124.7 . . ?
N3 C2 H2 124.7 . . ?
N1 C3 C4 114.8(2) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C9 118.0(3) . . ?
C5 C4 C3 119.6(3) . . ?
C9 C4 C3 122.1(3) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 N4 121.5(2) . . ?
C8 C7 N4 119.4(2) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N6 C10 N7 115.1(3) . . ?
N6 C10 H10 122.5 . . ?
N7 C10 H10 122.5 . . ?
N5 C11 N7 110.7(2) . . ?
N5 C11 H11 124.7 . . ?
N7 C11 H11 124.7 . . ?
N5 C12 C13 113.8(2) . . ?
N5 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N5 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 120.3(3) . . ?
C18 C13 C12 122.0(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 N8 120.8(2) . . ?
C15 C16 N8 120.3(2) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?

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
C2 N1 N2 C1 0.2(3) . . . . ?
C3 N1 N2 C1 175.2(2) . . . . ?
N7 Cd1 N4 C7 10.03(17) . . . . ?
N3 Cd1 N4 C7 -175.43(17) 2_665 . . . ?
N8 Cd1 N4 C7 -176(100) 8_566 . . . ?
I2 Cd1 N4 C7 -83.26(16) . . . . ?
I1 Cd1 N4 C7 97.58(16) . . . . ?
C11 N5 N6 C10 1.2(4) . . . . ?
C12 N5 N6 C10 173.5(3) . . . . ?
N3 Cd1 N7 C11 2.8(9) 2_665 . . . ?
N4 Cd1 N7 C11 96.4(2) . . . . ?
N8 Cd1 N7 C11 -83.5(2) 8_566 . . . ?
I2 Cd1 N7 C11 -174.4(2) . . . . ?
I1 Cd1 N7 C11 8.6(2) . . . . ?
N3 Cd1 N7 C10 179(22) 2_665 . . . ?
N4 Cd1 N7 C10 -87.4(3) . . . . ?
N8 Cd1 N7 C10 92.7(3) 8_566 . . . ?
I2 Cd1 N7 C10 1.8(3) . . . . ?
I1 Cd1 N7 C10 -175.2(3) . . . . ?
N1 N2 C1 N3 -0.2(3) . . . . ?
C2 N3 C1 N2 0.2(3) . . . . ?
Cd1 N3 C1 N2 -170.57(19) 2_664 . . . ?
N2 N1 C2 N3 -0.1(3) . . . . ?
C3 N1 C2 N3 -174.7(2) . . . . ?
C1 N3 C2 N1 0.0(3) . . . . ?
Cd1 N3 C2 N1 170.99(17) 2_664 . . . ?
C2 N1 C3 C4 -114.5(3) . . . . ?
N2 N1 C3 C4 71.5(3) . . . . ?
N1 C3 C4 C5 130.0(3) . . . . ?
N1 C3 C4 C9 -55.1(4) . . . . ?
C9 C4 C5 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 174.2(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 N4 -174.6(2) . . . . ?
Cd1 N4 C7 C6 100.2(2) . . . . ?
Cd1 N4 C7 C8 -75.4(2) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
N4 C7 C8 C9 174.7(2) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C5 C4 C9 C8 0.9(4) . . . . ?
C3 C4 C9 C8 -174.1(2) . . . . ?
N5 N6 C10 N7 -0.6(4) . . . . ?
C11 N7 C10 N6 -0.1(4) . . . . ?
Cd1 N7 C10 N6 -177.1(2) . . . . ?
N6 N5 C11 N7 -1.4(3) . . . . ?
C12 N5 C11 N7 -173.2(3) . . . . ?
C10 N7 C11 N5 0.9(3) . . . . ?
Cd1 N7 C11 N5 177.83(17) . . . . ?
C11 N5 C12 C13 -139.9(3) . . . . ?
N6 N5 C12 C13 49.3(4) . . . . ?
N5 C12 C13 C14 -120.9(3) . . . . ?
N5 C12 C13 C18 61.9(4) . . . . ?
C18 C13 C14 C15 1.6(5) . . . . ?
C12 C13 C14 C15 -175.6(3) . . . . ?
C13 C14 C15 C16 -1.8(5) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C15 C16 N8 175.3(3) . . . . ?
Cd1 N8 C16 C17 87.5(3) 8_565 . . . ?
Cd1 N8 C16 C15 -87.3(3) 8_565 . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
N8 C16 C17 C18 -173.6(3) . . . . ?
C16 C17 C18 C13 -1.5(5) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C12 C13 C18 C17 177.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.062
