# 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_161
_database_code_depnum_ccdc_archive 'CCDC 1419893'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '[Cd(C6N2H5O2)2]3n(H2O)4n' 
;
_chemical_name_common            '[Cd(C6N2H5O2)2]3n(H2O)4n'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[Cd(C6N2H5O2)2]3n(H2O)4n'
_chemical_formula_sum            'C36 H38 Cd3 N12 O16'
_chemical_formula_weight         1231.98

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           trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   24.0596(8)
_cell_length_b                   24.0596(8)
_cell_length_c                   13.2216(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6628.1(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3660
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14096
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.34
_reflns_number_total             2657
_reflns_number_gt                2606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTLTM 5'



_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)+(0.0219P)²+9.5618P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         2657
_refine_ls_number_parameters     202
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_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 0.828690(12) 0.547749(11) 0.721290(19) 0.02690(7) Uani 1 1 d . . .
O1W O 0.9259(2) 0.6452(2) 0.4554(3) 0.0915(13) Uani 1 1 d . . .
O2W O 0.6667 0.3333 0.2322(13) 0.294(10) Uani 1 3 d S . .
O11 O 0.78195(16) 0.31675(15) 0.3369(3) 0.0577(9) Uani 1 1 d . . .
O12 O 0.88643(14) 0.37256(15) 0.3258(2) 0.0507(8) Uani 1 1 d . . .
O21 O 0.91833(14) 0.64515(12) 0.6832(2) 0.0428(7) Uani 1 1 d . . .
O22 O 0.86973(13) 0.64501(13) 0.8230(2) 0.0443(7) Uani 1 1 d . . .
C11 C 0.89353(18) 0.49921(19) 0.5515(3) 0.0321(8) Uani 1 1 d . . .
C12 C 0.89336(19) 0.45735(18) 0.4771(3) 0.0335(8) Uani 1 1 d . . .
H12C H 0.9319 0.4620 0.4533 0.040 Uiso 1 1 calc R . .
C13 C 0.83623(19) 0.40973(18) 0.4398(3) 0.0350(9) Uani 1 1 d . . .
C14 C 0.7794(2) 0.4049(2) 0.4742(4) 0.0577(13) Uani 1 1 d . . .
H14A H 0.7399 0.3727 0.4505 0.069 Uiso 1 1 calc R . .
C15 C 0.78329(19) 0.4489(2) 0.5443(4) 0.0546(13) Uani 1 1 d . . .
H15A H 0.7454 0.4470 0.5650 0.066 Uiso 1 1 calc R . .
C16 C 0.8348(2) 0.36319(19) 0.3623(3) 0.0374(9) Uani 1 1 d . . .
C21 C 1.07564(17) 0.82501(16) 0.7512(3) 0.0286(8) Uani 1 1 d . . .
C22 C 1.02268(17) 0.76463(17) 0.7266(3) 0.0306(8) Uani 1 1 d . . .
H22C H 1.0232 0.7439 0.6676 0.037 Uiso 1 1 calc R . .
C23 C 0.97083(16) 0.73671(16) 0.7891(3) 0.0276(8) Uani 1 1 d . . .
C24 C 0.97082(19) 0.76999(19) 0.8763(3) 0.0440(10) Uani 1 1 d . . .
H24A H 0.9357 0.7528 0.9197 0.053 Uiso 1 1 calc R . .
C25 C 1.02316(19) 0.8277(2) 0.8957(4) 0.0452(11) Uani 1 1 d . . .
H25A H 1.0231 0.8494 0.9539 0.054 Uiso 1 1 calc R . .
C26 C 0.91589(18) 0.67131(17) 0.7631(3) 0.0315(8) Uani 1 1 d . . .
N11 N 0.83847(15) 0.49421(16) 0.5840(2) 0.0346(8) Uani 1 1 d . . .
N12 N 0.94985(16) 0.54708(19) 0.5886(3) 0.0537(11) Uani 1 1 d . . .
H12A H 0.9498 0.5736 0.6323 0.064 Uiso 1 1 calc R . .
H12B H 0.9856 0.5509 0.5685 0.064 Uiso 1 1 calc R . .
N21 N 1.07540(15) 0.85575(14) 0.8356(2) 0.0307(7) Uani 1 1 d . . .
N22 N 1.12781(16) 0.85196(17) 0.6913(2) 0.0457(9) Uani 1 1 d . . .
H22A H 1.1603 0.8884 0.7074 0.055 Uiso 1 1 calc R . .
H22B H 1.1286 0.8328 0.6369 0.055 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 N21 2.259(3) 12_454 ?
Cd1 N11 2.304(3) . ?
Cd1 O11 2.305(3) 6 ?
Cd1 O21 2.311(3) . ?
Cd1 O12 2.374(3) 6 ?
Cd1 O22 2.439(3) . ?
Cd1 C16 2.668(4) 6 ?
Cd1 C26 2.703(4) . ?
O11 C16 1.248(5) . ?
O11 Cd1 2.305(3) 6_554 ?
O12 C16 1.243(5) . ?
O12 Cd1 2.374(3) 6_554 ?
O21 C26 1.246(4) . ?
O22 C26 1.249(5) . ?
C11 N11 1.340(5) . ?
C11 N12 1.357(5) . ?
C11 C12 1.407(5) . ?
C12 C13 1.367(5) . ?
C12 H12C 0.9300 . ?
C13 C14 1.388(6) . ?
C13 C16 1.506(5) . ?
C14 C15 1.376(6) . ?
C14 H14A 0.9300 . ?
C15 N11 1.334(5) . ?
C15 H15A 0.9300 . ?
C16 Cd1 2.668(4) 6_554 ?
C21 N21 1.340(5) . ?
C21 N22 1.345(5) . ?
C21 C22 1.410(5) . ?
C22 C23 1.361(5) . ?
C22 H22C 0.9300 . ?
C23 C24 1.404(5) . ?
C23 C26 1.504(5) . ?
C24 C25 1.353(6) . ?
C24 H24A 0.9300 . ?
C25 N21 1.348(5) . ?
C25 H25A 0.9300 . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N21 Cd1 2.259(3) 18_554 ?
N22 H22A 0.8600 . ?
N22 H22B 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
N21 Cd1 N11 98.32(11) 12_454 . ?
N21 Cd1 O11 100.67(11) 12_454 6 ?
N11 Cd1 O11 100.54(12) . 6 ?
N21 Cd1 O21 107.22(11) 12_454 . ?
N11 Cd1 O21 95.22(10) . . ?
O11 Cd1 O21 145.48(12) 6 . ?
N21 Cd1 O12 155.81(11) 12_454 6 ?
N11 Cd1 O12 91.48(11) . 6 ?
O11 Cd1 O12 55.61(11) 6 6 ?
O21 Cd1 O12 93.74(11) . 6 ?
N21 Cd1 O22 93.31(11) 12_454 . ?
N11 Cd1 O22 149.89(10) . . ?
O11 Cd1 O22 104.47(12) 6 . ?
O21 Cd1 O22 54.73(9) . . ?
O12 Cd1 O22 89.00(12) 6 . ?
N21 Cd1 C16 128.43(12) 12_454 6 ?
N11 Cd1 C16 96.33(12) . 6 ?
O11 Cd1 C16 27.85(12) 6 6 ?
O21 Cd1 C16 120.28(12) . 6 ?
O12 Cd1 C16 27.77(11) 6 6 ?
O22 Cd1 C16 97.96(11) . 6 ?
N21 Cd1 C26 103.40(12) 12_454 . ?
N11 Cd1 C26 122.39(12) . . ?
O11 Cd1 C26 126.01(13) 6 . ?
O21 Cd1 C26 27.36(10) . . ?
O12 Cd1 C26 89.59(11) 6 . ?
O22 Cd1 C26 27.49(10) . . ?
C16 Cd1 C26 109.46(12) 6 . ?
C16 O11 Cd1 92.5(2) . 6_554 ?
C16 O12 Cd1 89.4(2) . 6_554 ?
C26 O21 Cd1 94.1(2) . . ?
C26 O22 Cd1 88.1(2) . . ?
N11 C11 N12 118.9(3) . . ?
N11 C11 C12 120.8(4) . . ?
N12 C11 C12 120.3(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12C 120.2 . . ?
C11 C12 H12C 120.2 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 C16 120.5(4) . . ?
C14 C13 C16 120.3(4) . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
N11 C15 C14 123.4(4) . . ?
N11 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
O12 C16 O11 122.5(4) . . ?
O12 C16 C13 118.7(4) . . ?
O11 C16 C13 118.8(4) . . ?
O12 C16 Cd1 62.8(2) . 6_554 ?
O11 C16 Cd1 59.7(2) . 6_554 ?
C13 C16 Cd1 177.8(3) . 6_554 ?
N21 C21 N22 119.0(3) . . ?
N21 C21 C22 120.6(3) . . ?
N22 C21 C22 120.4(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22C 119.9 . . ?
C21 C22 H22C 119.9 . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C26 119.2(3) . . ?
C24 C23 C26 122.3(3) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
N21 C25 C24 123.9(4) . . ?
N21 C25 H25A 118.0 . . ?
C24 C25 H25A 118.0 . . ?
O21 C26 O22 122.5(3) . . ?
O21 C26 C23 118.9(3) . . ?
O22 C26 C23 118.6(3) . . ?
O21 C26 Cd1 58.52(19) . . ?
O22 C26 Cd1 64.4(2) . . ?
C23 C26 Cd1 172.0(3) . . ?
C15 N11 C11 118.8(3) . . ?
C15 N11 Cd1 115.4(3) . . ?
C11 N11 Cd1 125.1(3) . . ?
C11 N12 H12A 120.0 . . ?
C11 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C21 N21 C25 118.3(3) . . ?
C21 N21 Cd1 122.6(2) . 18_554 ?
C25 N21 Cd1 118.8(3) . 18_554 ?
C21 N22 H22A 120.0 . . ?
C21 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?

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
N21 Cd1 O21 C26 85.9(3) 12_454 . . . ?
N11 Cd1 O21 C26 -173.7(2) . . . . ?
O11 Cd1 O21 C26 -56.5(3) 6 . . . ?
O12 Cd1 O21 C26 -81.8(3) 6 . . . ?
O22 Cd1 O21 C26 4.3(2) . . . . ?
C16 Cd1 O21 C26 -73.2(3) 6 . . . ?
N21 Cd1 O22 C26 -113.1(2) 12_454 . . . ?
N11 Cd1 O22 C26 -0.2(4) . . . . ?
O11 Cd1 O22 C26 145.0(2) 6 . . . ?
O21 Cd1 O22 C26 -4.3(2) . . . . ?
O12 Cd1 O22 C26 91.0(2) 6 . . . ?
C16 Cd1 O22 C26 117.4(2) 6 . . . ?
N11 C11 C12 C13 -2.1(6) . . . . ?
N12 C11 C12 C13 -179.4(4) . . . . ?
C11 C12 C13 C14 1.9(6) . . . . ?
C11 C12 C13 C16 -178.3(4) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C16 C13 C14 C15 -179.3(4) . . . . ?
C13 C14 C15 N11 -3.0(8) . . . . ?
Cd1 O12 C16 O11 1.7(4) 6_554 . . . ?
Cd1 O12 C16 C13 -178.2(3) 6_554 . . . ?
Cd1 O11 C16 O12 -1.8(5) 6_554 . . . ?
Cd1 O11 C16 C13 178.2(3) 6_554 . . . ?
C12 C13 C16 O12 -6.7(6) . . . . ?
C14 C13 C16 O12 173.1(4) . . . . ?
C12 C13 C16 O11 173.3(4) . . . . ?
C14 C13 C16 O11 -6.9(6) . . . . ?
C12 C13 C16 Cd1 -141(8) . . . 6_554 ?
C14 C13 C16 Cd1 39(8) . . . 6_554 ?
N21 C21 C22 C23 -0.5(5) . . . . ?
N22 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C21 C22 C23 C26 -177.9(3) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C26 C23 C24 C25 177.9(4) . . . . ?
C23 C24 C25 N21 0.7(8) . . . . ?
Cd1 O21 C26 O22 -8.1(4) . . . . ?
Cd1 O21 C26 C23 171.2(3) . . . . ?
Cd1 O22 C26 O21 7.7(4) . . . . ?
Cd1 O22 C26 C23 -171.7(3) . . . . ?
C22 C23 C26 O21 -2.3(6) . . . . ?
C24 C23 C26 O21 178.3(4) . . . . ?
C22 C23 C26 O22 177.1(3) . . . . ?
C24 C23 C26 O22 -2.4(6) . . . . ?
C22 C23 C26 Cd1 67(2) . . . . ?
C24 C23 C26 Cd1 -112.6(18) . . . . ?
N21 Cd1 C26 O21 -101.6(2) 12_454 . . . ?
N11 Cd1 C26 O21 7.5(3) . . . . ?
O11 Cd1 C26 O21 144.3(2) 6 . . . ?
O12 Cd1 C26 O21 99.0(2) 6 . . . ?
O22 Cd1 C26 O21 -172.4(4) . . . . ?
C16 Cd1 C26 O21 118.7(2) 6 . . . ?
N21 Cd1 C26 O22 70.8(2) 12_454 . . . ?
N11 Cd1 C26 O22 179.9(2) . . . . ?
O11 Cd1 C26 O22 -43.3(3) 6 . . . ?
O21 Cd1 C26 O22 172.4(4) . . . . ?
O12 Cd1 C26 O22 -88.6(2) 6 . . . ?
C16 Cd1 C26 O22 -68.8(2) 6 . . . ?
N21 Cd1 C26 C23 -175.2(19) 12_454 . . . ?
N11 Cd1 C26 C23 -66.1(19) . . . . ?
O11 Cd1 C26 C23 70.7(19) 6 . . . ?
O21 Cd1 C26 C23 -73.6(19) . . . . ?
O12 Cd1 C26 C23 25.4(19) 6 . . . ?
O22 Cd1 C26 C23 114(2) . . . . ?
C16 Cd1 C26 C23 45.2(19) 6 . . . ?
C14 C15 N11 C11 2.9(8) . . . . ?
C14 C15 N11 Cd1 -168.4(4) . . . . ?
N12 C11 N11 C15 177.1(4) . . . . ?
C12 C11 N11 C15 -0.3(6) . . . . ?
N12 C11 N11 Cd1 -12.6(6) . . . . ?
C12 C11 N11 Cd1 170.1(3) . . . . ?
N21 Cd1 N11 C15 -37.8(3) 12_454 . . . ?
O11 Cd1 N11 C15 64.8(3) 6 . . . ?
O21 Cd1 N11 C15 -146.1(3) . . . . ?
O12 Cd1 N11 C15 120.0(3) 6 . . . ?
O22 Cd1 N11 C15 -149.4(3) . . . . ?
C16 Cd1 N11 C15 92.6(3) 6 . . . ?
C26 Cd1 N11 C15 -149.5(3) . . . . ?
N21 Cd1 N11 C11 151.6(3) 12_454 . . . ?
O11 Cd1 N11 C11 -105.8(3) 6 . . . ?
O21 Cd1 N11 C11 43.3(3) . . . . ?
O12 Cd1 N11 C11 -50.6(3) 6 . . . ?
O22 Cd1 N11 C11 40.0(4) . . . . ?
C16 Cd1 N11 C11 -78.0(3) 6 . . . ?
C26 Cd1 N11 C11 39.9(4) . . . . ?
N22 C21 N21 C25 -179.1(4) . . . . ?
C22 C21 N21 C25 -0.5(5) . . . . ?
N22 C21 N21 Cd1 -4.8(5) . . . 18_554 ?
C22 C21 N21 Cd1 173.7(3) . . . 18_554 ?
C24 C25 N21 C21 0.4(7) . . . . ?
C24 C25 N21 Cd1 -174.0(4) . . . 18_554 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.054

