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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1041496'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.67 H21.33 Cd0.67 N4 O4'
_chemical_formula_weight         536.74

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.697(3)
_cell_length_b                   10.5490(18)
_cell_length_c                   18.017(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.149(3)
_cell_angle_gamma                90.00
_cell_volume                     3336.2(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4025
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.45

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.603
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_T_max  0.9318
_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            11130
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3845
_reflns_number_gt                3377
_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)+(0.0639P)²+9.8968P] 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         3845
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_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
C1 C 0.54138(19) 0.0288(3) 0.91732(19) 0.0285(7) Uani 1 1 d . . .
C2 C 0.5896(2) -0.0664(4) 0.9598(2) 0.0369(8) Uani 1 1 d . . .
H2 H 0.5909 -0.1454 0.9373 0.044 Uiso 1 1 calc R . .
C3 C 0.6354(2) -0.0402(4) 1.0361(2) 0.0433(9) Uani 1 1 d . . .
H3 H 0.6681 -0.1027 1.0654 0.052 Uiso 1 1 calc R . .
C4 C 0.6341(2) 0.0768(4) 1.0707(2) 0.0435(9) Uani 1 1 d . . .
H4 H 0.6649 0.0898 1.1230 0.052 Uiso 1 1 calc R . .
C5 C 0.5880(2) 0.1755(4) 1.0294(2) 0.0394(8) Uani 1 1 d . . .
H5 H 0.5875 0.2545 1.0521 0.047 Uiso 1 1 calc R . .
C6 C 0.54239(19) 0.1479(3) 0.9515(2) 0.0298(7) Uani 1 1 d . . .
C7 C 0.46105(19) 0.1450(3) 0.82805(19) 0.0274(6) Uani 1 1 d . . .
C8 C 0.40806(19) 0.2015(3) 0.75697(19) 0.0294(7) Uani 1 1 d . . .
C9 C 0.3619(2) 0.1312(4) 0.6934(2) 0.0344(7) Uani 1 1 d . . .
H9 H 0.3596 0.0435 0.6974 0.041 Uiso 1 1 calc R . .
C10 C 0.3192(2) 0.1916(4) 0.6240(2) 0.0429(9) Uani 1 1 d . . .
H10 H 0.2877 0.1449 0.5814 0.051 Uiso 1 1 calc R . .
C11 C 0.3238(3) 0.3216(4) 0.6187(2) 0.0476(10) Uani 1 1 d . . .
H11 H 0.2968 0.3617 0.5713 0.057 Uiso 1 1 calc R . .
C12 C 0.3673(3) 0.3931(4) 0.6817(2) 0.0447(9) Uani 1 1 d . . .
H12 H 0.3694 0.4806 0.6766 0.054 Uiso 1 1 calc R . .
C13 C 0.4086(2) 0.3351(3) 0.7535(2) 0.0331(7) Uani 1 1 d . . .
C14 C 0.4096(2) 0.3706(3) 0.9309(2) 0.0387(8) Uani 1 1 d . . .
C15 C 0.4153(3) 0.3783(4) 1.0063(3) 0.0482(10) Uani 1 1 d . . .
H15 H 0.4597 0.3793 1.0502 0.058 Uiso 1 1 calc R . .
C16 C 0.3382(4) 0.3847(4) 1.0055(3) 0.0625(14) Uani 1 1 d . . .
H16 H 0.3233 0.3929 1.0495 0.075 Uiso 1 1 calc R . .
C17 C 0.2924(3) 0.3769(5) 0.9311(4) 0.0675(15) Uani 1 1 d . . .
H17 H 0.2395 0.3778 0.9140 0.081 Uiso 1 1 calc R . .
C18 C 0.4714(2) 0.3541(3) 0.8960(2) 0.0349(8) Uani 1 1 d . . .
H18 H 0.5168 0.3984 0.9304 0.042 Uiso 1 1 calc R . .
C19 C 0.3820(2) -0.2714(3) 0.7566(2) 0.0371(8) Uani 1 1 d . . .
C20 C 0.3078(3) -0.3260(5) 0.7571(3) 0.0588(12) Uani 1 1 d . . .
H20A H 0.3179 -0.3965 0.7930 0.088 Uiso 1 1 calc R . .
H20B H 0.2782 -0.3541 0.7049 0.088 Uiso 1 1 calc R . .
H20C H 0.2801 -0.2622 0.7739 0.088 Uiso 1 1 calc R . .
Cd1 Cd 0.5000 -0.12165(3) 0.7500 0.03023(13) Uani 1 2 d S . .
N1 N 0.49153(17) 0.2198(3) 0.89311(16) 0.0293(6) Uani 1 1 d . . .
N2 N 0.49071(16) 0.0290(3) 0.83979(16) 0.0285(6) Uani 1 1 d . . .
N3 N 0.4531(2) 0.4046(3) 0.81747(19) 0.0388(7) Uani 1 1 d . . .
H3A H 0.4699 0.4779 0.8105 0.047 Uiso 1 1 calc R . .
O1 O 0.37919(16) -0.1877(3) 0.70589(18) 0.0466(7) Uani 1 1 d . . .
O2 O 0.44329(17) -0.3062(3) 0.80651(18) 0.0493(7) Uani 1 1 d . . .
O3 O 0.3357(2) 0.3672(3) 0.8825(2) 0.0631(9) Uani 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 C2 1.391(5) . ?
C1 N2 1.392(4) . ?
C1 C6 1.397(5) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9300 . ?
C6 N1 1.377(4) . ?
C7 N2 1.330(4) . ?
C7 N1 1.364(4) . ?
C7 C8 1.450(5) . ?
C8 C9 1.388(5) . ?
C8 C13 1.411(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C13 N3 1.378(5) . ?
C14 C15 1.326(6) . ?
C14 O3 1.357(5) . ?
C14 C18 1.504(5) . ?
C15 C16 1.437(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.322(9) . ?
C16 H16 0.9300 . ?
C17 O3 1.385(7) . ?
C17 H17 0.9300 . ?
C18 N3 1.439(5) . ?
C18 N1 1.472(4) . ?
C18 H18 0.9800 . ?
C19 O2 1.244(5) . ?
C19 O1 1.259(5) . ?
C19 C20 1.505(6) . ?
C19 Cd1 2.749(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cd1 O1 2.232(3) . ?
Cd1 O1 2.232(3) 2_656 ?
Cd1 N2 2.316(3) . ?
Cd1 N2 2.316(3) 2_656 ?
Cd1 O2 2.588(3) . ?
Cd1 O2 2.588(3) 2_656 ?
Cd1 C19 2.749(4) 2_656 ?
N3 H3A 0.8600 . ?

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
C2 C1 N2 129.9(3) . . ?
C2 C1 C6 120.0(3) . . ?
N2 C1 C6 110.0(3) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 115.6(4) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
N1 C6 C1 105.0(3) . . ?
N1 C6 C5 132.3(3) . . ?
C1 C6 C5 122.7(3) . . ?
N2 C7 N1 111.6(3) . . ?
N2 C7 C8 129.7(3) . . ?
N1 C7 C8 118.5(3) . . ?
C9 C8 C13 120.6(3) . . ?
C9 C8 C7 123.4(3) . . ?
C13 C8 C7 115.9(3) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N3 C13 C12 121.6(3) . . ?
N3 C13 C8 120.4(3) . . ?
C12 C13 C8 117.9(4) . . ?
C15 C14 O3 111.4(4) . . ?
C15 C14 C18 129.2(4) . . ?
O3 C14 C18 119.1(4) . . ?
C14 C15 C16 105.4(4) . . ?
C14 C15 H15 127.3 . . ?
C16 C15 H15 127.3 . . ?
C17 C16 C15 107.7(4) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
C16 C17 O3 109.3(5) . . ?
C16 C17 H17 125.4 . . ?
O3 C17 H17 125.4 . . ?
N3 C18 N1 107.3(3) . . ?
N3 C18 C14 114.4(3) . . ?
N1 C18 C14 111.7(3) . . ?
N3 C18 H18 107.7 . . ?
N1 C18 H18 107.7 . . ?
C14 C18 H18 107.7 . . ?
O2 C19 O1 122.0(4) . . ?
O2 C19 C20 120.3(4) . . ?
O1 C19 C20 117.7(4) . . ?
O2 C19 Cd1 69.4(2) . . ?
O1 C19 Cd1 53.04(19) . . ?
C20 C19 Cd1 167.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 Cd1 O1 143.64(15) . 2_656 ?
O1 Cd1 N2 98.78(11) . . ?
O1 Cd1 N2 105.99(10) 2_656 . ?
O1 Cd1 N2 105.99(10) . 2_656 ?
O1 Cd1 N2 98.78(11) 2_656 2_656 ?
N2 Cd1 N2 93.37(14) . 2_656 ?
O1 Cd1 O2 53.40(10) . . ?
O1 Cd1 O2 97.28(11) 2_656 . ?
N2 Cd1 O2 95.85(10) . . ?
N2 Cd1 O2 158.50(10) 2_656 . ?
O1 Cd1 O2 97.28(11) . 2_656 ?
O1 Cd1 O2 53.40(10) 2_656 2_656 ?
N2 Cd1 O2 158.50(10) . 2_656 ?
N2 Cd1 O2 95.85(10) 2_656 2_656 ?
O2 Cd1 O2 82.39(14) . 2_656 ?
O1 Cd1 C19 26.79(11) . . ?
O1 Cd1 C19 122.28(12) 2_656 . ?
N2 Cd1 C19 96.30(11) . . ?
N2 Cd1 C19 132.74(11) 2_656 . ?
O2 Cd1 C19 26.73(10) . . ?
O2 Cd1 C19 91.62(10) 2_656 . ?
O1 Cd1 C19 122.28(12) . 2_656 ?
O1 Cd1 C19 26.79(11) 2_656 2_656 ?
N2 Cd1 C19 132.74(11) . 2_656 ?
N2 Cd1 C19 96.30(11) 2_656 2_656 ?
O2 Cd1 C19 91.62(10) . 2_656 ?
O2 Cd1 C19 26.73(10) 2_656 2_656 ?
C19 Cd1 C19 109.84(16) . 2_656 ?
C7 N1 C6 108.2(3) . . ?
C7 N1 C18 123.4(3) . . ?
C6 N1 C18 128.4(3) . . ?
C7 N2 C1 105.3(3) . . ?
C7 N2 Cd1 130.4(2) . . ?
C1 N2 Cd1 120.7(2) . . ?
C13 N3 C18 119.8(3) . . ?
C13 N3 H3A 120.1 . . ?
C18 N3 H3A 120.1 . . ?
C19 O1 Cd1 100.2(2) . . ?
C19 O2 Cd1 83.9(2) . . ?
C14 O3 C17 106.2(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
N2 C1 C2 C3 178.8(3) . . . . ?
C6 C1 C2 C3 2.2(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C2 C1 C6 N1 177.1(3) . . . . ?
N2 C1 C6 N1 -0.1(4) . . . . ?
C2 C1 C6 C5 -3.1(5) . . . . ?
N2 C1 C6 C5 179.7(3) . . . . ?
C4 C5 C6 N1 -178.9(4) . . . . ?
C4 C5 C6 C1 1.5(5) . . . . ?
N2 C7 C8 C9 19.4(6) . . . . ?
N1 C7 C8 C9 -166.2(3) . . . . ?
N2 C7 C8 C13 -157.2(3) . . . . ?
N1 C7 C8 C13 17.3(5) . . . . ?
C13 C8 C9 C10 3.8(5) . . . . ?
C7 C8 C9 C10 -172.6(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -2.7(6) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 N3 179.7(4) . . . . ?
C11 C12 C13 C8 4.2(6) . . . . ?
C9 C8 C13 N3 178.3(3) . . . . ?
C7 C8 C13 N3 -5.0(5) . . . . ?
C9 C8 C13 C12 -6.2(5) . . . . ?
C7 C8 C13 C12 170.4(3) . . . . ?
O3 C14 C15 C16 -2.1(5) . . . . ?
C18 C14 C15 C16 -176.2(4) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C15 C16 C17 O3 -0.7(6) . . . . ?
C15 C14 C18 N3 -153.4(4) . . . . ?
O3 C14 C18 N3 32.9(5) . . . . ?
C15 C14 C18 N1 84.5(5) . . . . ?
O3 C14 C18 N1 -89.2(4) . . . . ?
O2 C19 Cd1 O1 172.5(4) . . . . ?
C20 C19 Cd1 O1 -46.7(14) . . . . ?
O2 C19 Cd1 O1 22.9(3) . . . 2_656 ?
O1 C19 Cd1 O1 -149.6(2) . . . 2_656 ?
C20 C19 Cd1 O1 163.7(14) . . . 2_656 ?
O2 C19 Cd1 N2 -90.5(2) . . . . ?
O1 C19 Cd1 N2 97.0(2) . . . . ?
C20 C19 Cd1 N2 50.3(14) . . . . ?
O2 C19 Cd1 N2 169.0(2) . . . 2_656 ?
O1 C19 Cd1 N2 -3.5(3) . . . 2_656 ?
C20 C19 Cd1 N2 -50.2(15) . . . 2_656 ?
O1 C19 Cd1 O2 -172.5(4) . . . . ?
C20 C19 Cd1 O2 140.8(15) . . . . ?
O2 C19 Cd1 O2 69.5(3) . . . 2_656 ?
O1 C19 Cd1 O2 -103.0(2) . . . 2_656 ?
C20 C19 Cd1 O2 -149.7(14) . . . 2_656 ?
O2 C19 Cd1 C19 49.5(2) . . . 2_656 ?
O1 C19 Cd1 C19 -123.0(3) . . . 2_656 ?
C20 C19 Cd1 C19 -169.7(15) . . . 2_656 ?
N2 C7 N1 C6 -1.8(4) . . . . ?
C8 C7 N1 C6 -177.2(3) . . . . ?
N2 C7 N1 C18 177.7(3) . . . . ?
C8 C7 N1 C18 2.3(5) . . . . ?
C1 C6 N1 C7 1.1(4) . . . . ?
C5 C6 N1 C7 -178.7(4) . . . . ?
C1 C6 N1 C18 -178.4(3) . . . . ?
C5 C6 N1 C18 1.9(6) . . . . ?
N3 C18 N1 C7 -31.0(5) . . . . ?
C14 C18 N1 C7 95.1(4) . . . . ?
N3 C18 N1 C6 148.4(3) . . . . ?
C14 C18 N1 C6 -85.5(4) . . . . ?
N1 C7 N2 C1 1.6(4) . . . . ?
C8 C7 N2 C1 176.4(3) . . . . ?
N1 C7 N2 Cd1 -156.4(2) . . . . ?
C8 C7 N2 Cd1 18.4(5) . . . . ?
C2 C1 N2 C7 -177.8(4) . . . . ?
C6 C1 N2 C7 -0.9(4) . . . . ?
C2 C1 N2 Cd1 -17.2(5) . . . . ?
C6 C1 N2 Cd1 159.7(2) . . . . ?
O1 Cd1 N2 C7 -75.9(3) . . . . ?
O1 Cd1 N2 C7 131.0(3) 2_656 . . . ?
N2 Cd1 N2 C7 30.9(3) 2_656 . . . ?
O2 Cd1 N2 C7 -129.7(3) . . . . ?
O2 Cd1 N2 C7 146.2(3) 2_656 . . . ?
C19 Cd1 N2 C7 -102.8(3) . . . . ?
C19 Cd1 N2 C7 132.7(3) 2_656 . . . ?
O1 Cd1 N2 C1 129.0(2) . . . . ?
O1 Cd1 N2 C1 -24.1(3) 2_656 . . . ?
N2 Cd1 N2 C1 -124.3(3) 2_656 . . . ?
O2 Cd1 N2 C1 75.2(2) . . . . ?
O2 Cd1 N2 C1 -8.9(4) 2_656 . . . ?
C19 Cd1 N2 C1 102.1(3) . . . . ?
C19 Cd1 N2 C1 -22.5(3) 2_656 . . . ?
C12 C13 N3 C18 156.8(4) . . . . ?
C8 C13 N3 C18 -27.9(5) . . . . ?
N1 C18 N3 C13 43.4(4) . . . . ?
C14 C18 N3 C13 -81.1(4) . . . . ?
O2 C19 O1 Cd1 -8.3(4) . . . . ?
C20 C19 O1 Cd1 169.5(3) . . . . ?
O1 Cd1 O1 C19 46.2(2) 2_656 . . . ?
N2 Cd1 O1 C19 -86.6(2) . . . . ?
N2 Cd1 O1 C19 177.3(2) 2_656 . . . ?
O2 Cd1 O1 C19 4.2(2) . . . . ?
O2 Cd1 O1 C19 79.1(2) 2_656 . . . ?
C19 Cd1 O1 C19 68.9(3) 2_656 . . . ?
O1 C19 O2 Cd1 7.1(4) . . . . ?
C20 C19 O2 Cd1 -170.7(4) . . . . ?
O1 Cd1 O2 C19 -4.2(2) . . . . ?
O1 Cd1 O2 C19 -160.6(2) 2_656 . . . ?
N2 Cd1 O2 C19 92.4(2) . . . . ?
N2 Cd1 O2 C19 -22.5(4) 2_656 . . . ?
O2 Cd1 O2 C19 -109.2(2) 2_656 . . . ?
C19 Cd1 O2 C19 -134.3(2) 2_656 . . . ?
C15 C14 O3 C17 1.7(5) . . . . ?
C18 C14 O3 C17 176.4(4) . . . . ?
C16 C17 O3 C14 -0.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1041497'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H17.33 Cd0.67 Cl1.33 N4 O1.33'
_chemical_formula_weight         505.29

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.732(7)
_cell_length_b                   9.935(4)
_cell_length_c                   17.851(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.003(7)
_cell_angle_gamma                90.00
_cell_volume                     3237(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1958
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.48

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      1.555
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_T_max  0.8572
_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            10293
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.60
_reflns_number_total             3734
_reflns_number_gt                2538
_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)+(0.0651P)²+0.0000P] 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         3734
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
C1 C 0.0416(2) 0.3897(4) 0.4009(3) 0.0417(10) Uani 1 1 d . . .
H1 H 0.0015 0.4468 0.4095 0.050 Uiso 1 1 calc R . .
C2 C 0.0432(2) 0.1613(4) 0.3472(2) 0.0342(9) Uani 1 1 d . . .
C3 C -0.0374(2) 0.0526(4) 0.3933(3) 0.0407(10) Uani 1 1 d . . .
C4 C 0.0979(2) 0.2066(4) 0.3077(2) 0.0353(9) Uani 1 1 d . . .
C5 C 0.1524(3) 0.3950(5) 0.2570(3) 0.0539(12) Uani 1 1 d . . .
H5 H 0.1560 0.4872 0.2498 0.065 Uiso 1 1 calc R . .
C6 C -0.0840(2) -0.0431(5) 0.4140(3) 0.0522(12) Uani 1 1 d . . .
H6 H -0.0855 -0.1311 0.3959 0.063 Uiso 1 1 calc R . .
C8 C -0.0360(2) 0.1843(4) 0.4227(3) 0.0418(10) Uani 1 1 d . . .
C9 C 0.1904(2) 0.1714(5) 0.2357(3) 0.0519(12) Uani 1 1 d . . .
H9 H 0.2200 0.1135 0.2151 0.062 Uiso 1 1 calc R . .
C10 C 0.1573(3) 0.3835(5) 0.5903(3) 0.0692(16) Uani 1 1 d . . .
H10 H 0.1650 0.3664 0.6427 0.083 Uiso 1 1 calc R . .
C11 C 0.1044(2) 0.3456(4) 0.2994(2) 0.0400(10) Uani 1 1 d . . .
C12 C -0.0797(2) 0.2243(5) 0.4714(3) 0.0563(13) Uani 1 1 d . . .
H12 H -0.0783 0.3116 0.4905 0.068 Uiso 1 1 calc R . .
C13 C 0.1947(3) 0.3078(5) 0.2255(3) 0.0582(13) Uani 1 1 d . . .
H13 H 0.2265 0.3417 0.1970 0.070 Uiso 1 1 calc R . .
C14 C -0.1250(3) 0.1288(6) 0.4901(3) 0.0651(15) Uani 1 1 d . . .
H14 H -0.1553 0.1521 0.5228 0.078 Uiso 1 1 calc R . .
C15 C 0.1739(3) 0.4343(7) 0.4762(3) 0.0833(19) Uani 1 1 d . . .
H15 H 0.1962 0.4604 0.4369 0.100 Uiso 1 1 calc R . .
C17 C -0.1276(3) -0.0023(6) 0.4620(3) 0.0630(14) Uani 1 1 d . . .
H17 H -0.1596 -0.0637 0.4762 0.076 Uiso 1 1 calc R . .
C18 C 0.2079(3) 0.4219(8) 0.5550(4) 0.091(2) Uani 1 1 d . . .
H18 H 0.2570 0.4380 0.5774 0.109 Uiso 1 1 calc R . .
C3A C 0.1425(2) 0.1204(4) 0.2764(3) 0.0418(10) Uani 1 1 d . . .
H3A H 0.1396 0.0279 0.2831 0.050 Uiso 1 1 calc R . .
C8A C 0.1044(2) 0.4016(4) 0.4689(3) 0.0451(11) Uani 1 1 d . . .
Cd1 Cd 0.0000 -0.11048(4) 0.2500 0.04247(18) Uani 1 2 d S . .
Cl1 Cl -0.10745(7) -0.25396(12) 0.22186(10) 0.0740(5) Uani 1 1 d . . .
N2 N 0.01185(17) 0.0413(3) 0.3461(2) 0.0367(8) Uani 1 1 d . . .
N4 N 0.0605(2) 0.4311(4) 0.3311(2) 0.0467(9) Uani 1 1 d . . .
H4 H 0.0451 0.5063 0.3096 0.056 Uiso 1 1 calc R . .
N6 N 0.01514(17) 0.2510(3) 0.3901(2) 0.0394(8) Uani 1 1 d . . .
O1 O 0.0909(2) 0.3722(3) 0.5385(2) 0.0615(9) Uani 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 N4 1.430(6) . ?
C1 N6 1.463(5) . ?
C1 C8A 1.493(6) . ?
C1 H1 0.9800 . ?
C2 N2 1.327(5) . ?
C2 N6 1.355(5) . ?
C2 C4 1.441(5) . ?
C3 N2 1.388(5) . ?
C3 C6 1.395(6) . ?
C3 C8 1.408(6) . ?
C4 C11 1.397(6) . ?
C4 C3A 1.398(6) . ?
C5 C13 1.376(7) . ?
C5 C11 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C17 1.371(7) . ?
C6 H6 0.9300 . ?
C8 C12 1.380(6) . ?
C8 N6 1.395(5) . ?
C9 C13 1.372(7) . ?
C9 C3A 1.372(6) . ?
C9 H9 0.9300 . ?
C10 C18 1.309(8) . ?
C10 O1 1.378(6) . ?
C10 H10 0.9300 . ?
C11 N4 1.389(6) . ?
C12 C14 1.364(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C17 1.393(7) . ?
C14 H14 0.9300 . ?
C15 C8A 1.320(7) . ?
C15 C18 1.413(8) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C3A H3A 0.9300 . ?
C8A O1 1.353(6) . ?
Cd1 N2 2.257(3) . ?
Cd1 N2 2.257(3) 2 ?
Cd1 Cl1 2.4250(13) . ?
Cd1 Cl1 2.4250(13) 2 ?
N4 H4 0.8600 . ?

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
N4 C1 N6 107.4(3) . . ?
N4 C1 C8A 112.4(4) . . ?
N6 C1 C8A 111.3(3) . . ?
N4 C1 H1 108.5 . . ?
N6 C1 H1 108.5 . . ?
C8A C1 H1 108.5 . . ?
N2 C2 N6 111.9(4) . . ?
N2 C2 C4 129.4(4) . . ?
N6 C2 C4 118.7(4) . . ?
N2 C3 C6 130.3(4) . . ?
N2 C3 C8 110.0(4) . . ?
C6 C3 C8 119.7(4) . . ?
C11 C4 C3A 119.3(4) . . ?
C11 C4 C2 116.7(4) . . ?
C3A C4 C2 124.0(4) . . ?
C13 C5 C11 120.2(4) . . ?
C13 C5 H5 119.9 . . ?
C11 C5 H5 119.9 . . ?
C17 C6 C3 117.4(5) . . ?
C17 C6 H6 121.3 . . ?
C3 C6 H6 121.3 . . ?
C12 C8 N6 133.4(4) . . ?
C12 C8 C3 122.5(4) . . ?
N6 C8 C3 104.1(3) . . ?
C13 C9 C3A 119.9(5) . . ?
C13 C9 H9 120.0 . . ?
C3A C9 H9 120.0 . . ?
C18 C10 O1 110.1(5) . . ?
C18 C10 H10 125.0 . . ?
O1 C10 H10 125.0 . . ?
C5 C11 N4 121.5(4) . . ?
C5 C11 C4 119.3(4) . . ?
N4 C11 C4 119.2(4) . . ?
C14 C12 C8 116.4(5) . . ?
C14 C12 H12 121.8 . . ?
C8 C12 H12 121.8 . . ?
C9 C13 C5 120.8(5) . . ?
C9 C13 H13 119.6 . . ?
C5 C13 H13 119.6 . . ?
C12 C14 C17 122.3(5) . . ?
C12 C14 H14 118.8 . . ?
C17 C14 H14 118.8 . . ?
C8A C15 C18 106.9(6) . . ?
C8A C15 H15 126.6 . . ?
C18 C15 H15 126.6 . . ?
C6 C17 C14 121.7(5) . . ?
C6 C17 H17 119.2 . . ?
C14 C17 H17 119.2 . . ?
C10 C18 C15 107.0(5) . . ?
C10 C18 H18 126.5 . . ?
C15 C18 H18 126.5 . . ?
C9 C3A C4 120.4(4) . . ?
C9 C3A H3A 119.8 . . ?
C4 C3A H3A 119.8 . . ?
C15 C8A O1 110.3(4) . . ?
C15 C8A C1 132.7(5) . . ?
O1 C8A C1 117.0(4) . . ?
N2 Cd1 N2 96.14(17) . 2 ?
N2 Cd1 Cl1 119.04(9) . . ?
N2 Cd1 Cl1 107.47(9) 2 . ?
N2 Cd1 Cl1 107.47(9) . 2 ?
N2 Cd1 Cl1 119.04(9) 2 2 ?
Cl1 Cd1 Cl1 107.99(7) . 2 ?
C2 N2 C3 105.7(3) . . ?
C2 N2 Cd1 125.4(3) . . ?
C3 N2 Cd1 123.4(3) . . ?
C11 N4 C1 117.7(4) . . ?
C11 N4 H4 121.2 . . ?
C1 N4 H4 121.2 . . ?
C2 N6 C8 108.3(3) . . ?
C2 N6 C1 122.1(4) . . ?
C8 N6 C1 129.5(4) . . ?
C8A O1 C10 105.8(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
N2 C2 C4 C11 160.3(4) . . . . ?
N6 C2 C4 C11 -16.4(5) . . . . ?
N2 C2 C4 C3A -18.2(6) . . . . ?
N6 C2 C4 C3A 165.1(4) . . . . ?
N2 C3 C6 C17 -179.7(4) . . . . ?
C8 C3 C6 C17 0.9(7) . . . . ?
N2 C3 C8 C12 179.9(4) . . . . ?
C6 C3 C8 C12 -0.5(6) . . . . ?
N2 C3 C8 N6 0.9(4) . . . . ?
C6 C3 C8 N6 -179.5(4) . . . . ?
C13 C5 C11 N4 -179.2(4) . . . . ?
C13 C5 C11 C4 -2.0(7) . . . . ?
C3A C4 C11 C5 3.2(6) . . . . ?
C2 C4 C11 C5 -175.3(4) . . . . ?
C3A C4 C11 N4 -179.5(4) . . . . ?
C2 C4 C11 N4 1.9(5) . . . . ?
N6 C8 C12 C14 178.7(5) . . . . ?
C3 C8 C12 C14 0.0(7) . . . . ?
C3A C9 C13 C5 1.4(7) . . . . ?
C11 C5 C13 C9 -0.3(7) . . . . ?
C8 C12 C14 C17 0.1(8) . . . . ?
C3 C6 C17 C14 -0.8(8) . . . . ?
C12 C14 C17 C6 0.4(9) . . . . ?
O1 C10 C18 C15 -1.0(8) . . . . ?
C8A C15 C18 C10 -0.3(8) . . . . ?
C13 C9 C3A C4 -0.1(7) . . . . ?
C11 C4 C3A C9 -2.2(6) . . . . ?
C2 C4 C3A C9 176.3(4) . . . . ?
C18 C15 C8A O1 1.6(7) . . . . ?
C18 C15 C8A C1 -177.3(5) . . . . ?
N4 C1 C8A C15 -4.9(7) . . . . ?
N6 C1 C8A C15 115.6(6) . . . . ?
N4 C1 C8A O1 176.3(3) . . . . ?
N6 C1 C8A O1 -63.2(5) . . . . ?
N6 C2 N2 C3 -2.4(4) . . . . ?
C4 C2 N2 C3 -179.2(4) . . . . ?
N6 C2 N2 Cd1 152.0(3) . . . . ?
C4 C2 N2 Cd1 -24.8(5) . . . . ?
C6 C3 N2 C2 -178.7(4) . . . . ?
C8 C3 N2 C2 0.8(4) . . . . ?
C6 C3 N2 Cd1 26.3(6) . . . . ?
C8 C3 N2 Cd1 -154.2(3) . . . . ?
N2 Cd1 N2 C2 -32.6(3) 2 . . . ?
Cl1 Cd1 N2 C2 -146.5(3) . . . . ?
Cl1 Cd1 N2 C2 90.5(3) 2 . . . ?
N2 Cd1 N2 C3 117.5(3) 2 . . . ?
Cl1 Cd1 N2 C3 3.6(3) . . . . ?
Cl1 Cd1 N2 C3 -119.4(3) 2 . . . ?
C5 C11 N4 C1 -149.7(4) . . . . ?
C4 C11 N4 C1 33.1(5) . . . . ?
N6 C1 N4 C11 -49.0(5) . . . . ?
C8A C1 N4 C11 73.8(5) . . . . ?
N2 C2 N6 C8 3.0(4) . . . . ?
C4 C2 N6 C8 -179.8(3) . . . . ?
N2 C2 N6 C1 179.2(3) . . . . ?
C4 C2 N6 C1 -3.6(5) . . . . ?
C12 C8 N6 C2 178.8(5) . . . . ?
C3 C8 N6 C2 -2.3(4) . . . . ?
C12 C8 N6 C1 3.1(8) . . . . ?
C3 C8 N6 C1 -178.1(4) . . . . ?
N4 C1 N6 C2 34.7(5) . . . . ?
C8A C1 N6 C2 -88.7(5) . . . . ?
N4 C1 N6 C8 -150.1(4) . . . . ?
C8A C1 N6 C8 86.5(5) . . . . ?
C15 C8A O1 C10 -2.2(6) . . . . ?
C1 C8A O1 C10 176.9(4) . . . . ?
C18 C10 O1 C8A 2.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.132

