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

#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cd N18 O10'
_chemical_formula_weight         1081.42

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   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   11.629(4)
_cell_length_b                   17.902(5)
_cell_length_c                   12.380(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.051(6)
_cell_angle_gamma                90.00
_cell_volume                     2436.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7141
_cell_measurement_theta_min      2.0786
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       strip
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24812
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5584
_reflns_number_gt                5164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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. 
 O5 were refined by using the 'ISOR' restraint to make the ADP values of 
 the disordered atoms more reasonable.
;

_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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5584
_refine_ls_number_parameters     326
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.048
_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
Cd1 Cd 1.0000 0.0000 1.0000 0.02394(12) Uani 1 2 d S . .
C1 C 0.6648(2) 0.18314(14) 1.1363(2) 0.0261(5) Uani 1 1 d . . .
C2 C 0.6467(2) 0.25565(13) 1.1661(2) 0.0281(5) Uani 1 1 d . . .
H2A H 0.7052 0.2923 1.1723 0.034 Uiso 1 1 calc R . .
C3 C 0.5396(2) 0.27225(13) 1.1865(2) 0.0284(5) Uani 1 1 d . . .
C4 C 0.4517(2) 0.21918(14) 1.1775(2) 0.0315(5) Uani 1 1 d . . .
H4A H 0.3799 0.2314 1.1911 0.038 Uiso 1 1 calc R . .
C5 C 0.4721(2) 0.14712(13) 1.1477(2) 0.0288(5) Uani 1 1 d . . .
C6 C 0.5785(2) 0.12757(13) 1.1264(2) 0.0289(5) Uani 1 1 d . . .
H6A H 0.5913 0.0790 1.1062 0.035 Uiso 1 1 calc R . .
C7 C 0.5041(2) 0.36271(14) 1.3223(2) 0.0335(5) Uani 1 1 d . . .
H7A H 0.4990 0.3274 1.3756 0.040 Uiso 1 1 calc R . .
C8 C 0.5070(3) 0.46621(15) 1.2367(2) 0.0418(6) Uani 1 1 d . . .
H8A H 0.5038 0.5171 1.2206 0.050 Uiso 1 1 calc R . .
C9 C 0.5248(3) 0.41175(15) 1.1683(2) 0.0422(6) Uani 1 1 d . . .
H9A H 0.5361 0.4179 1.0979 0.051 Uiso 1 1 calc R . .
C10 C 0.8080(2) 0.09836(13) 1.0836(2) 0.0308(5) Uani 1 1 d . . .
H10A H 0.7612 0.0552 1.0745 0.037 Uiso 1 1 calc R . .
C11 C 0.9520(2) 0.17405(14) 1.0900(2) 0.0327(5) Uani 1 1 d . . .
H11A H 1.0250 0.1927 1.0856 0.039 Uiso 1 1 calc R . .
C12 C 0.8692(2) 0.21429(14) 1.1198(2) 0.0333(5) Uani 1 1 d . . .
H12A H 0.8738 0.2647 1.1391 0.040 Uiso 1 1 calc R . .
C13 C 0.2608(2) 0.09996(14) 1.0829(2) 0.0324(5) Uani 1 1 d . . .
H13A H 0.2256 0.1421 1.0414 0.039 Uiso 1 1 calc R . .
C14 C 0.2856(3) -0.00809(15) 1.1619(3) 0.0387(7) Uani 1 1 d . . .
H14A H 0.2686 -0.0549 1.1855 0.046 Uiso 1 1 calc R . .
C15 C 0.3985(2) 0.02239(16) 1.1884(3) 0.0382(6) Uani 1 1 d . . .
H15A H 0.4719 0.0007 1.2313 0.046 Uiso 1 1 calc R . .
C16 C 0.7646(4) 0.0610(2) 0.4099(4) 0.0816(12) Uani 1 1 d . . .
H16A H 0.8115 0.0905 0.3748 0.122 Uiso 1 1 calc R . .
H16B H 0.7080 0.0307 0.3529 0.122 Uiso 1 1 calc R . .
H16C H 0.8180 0.0293 0.4672 0.122 Uiso 1 1 calc R . .
C17 C 0.6190(6) 0.0738(3) 0.5151(6) 0.129(2) Uani 1 1 d . . .
H17A H 0.5631 0.1099 0.5268 0.194 Uiso 1 1 calc R . .
H17B H 0.6666 0.0531 0.5873 0.194 Uiso 1 1 calc R . .
H17C H 0.5745 0.0346 0.4662 0.194 Uiso 1 1 calc R . .
C18 C 0.7077(3) 0.1828(2) 0.4643(3) 0.0599(9) Uani 1 1 d . . .
H18A H 0.7586 0.2038 0.4282 0.072 Uiso 1 1 calc R . .
C19 C 0.1744(4) 0.2806(2) 0.3231(3) 0.0706(11) Uani 1 1 d . . .
H19A H 0.1794 0.2746 0.2477 0.106 Uiso 1 1 calc R . .
H19B H 0.2473 0.3040 0.3713 0.106 Uiso 1 1 calc R . .
H19C H 0.1055 0.3113 0.3194 0.106 Uiso 1 1 calc R . .
C20 C 0.2558(5) 0.1539(3) 0.3765(5) 0.0954(15) Uani 1 1 d . . .
H20A H 0.2563 0.1171 0.4331 0.143 Uiso 1 1 calc R . .
H20B H 0.3334 0.1784 0.3977 0.143 Uiso 1 1 calc R . .
H20C H 0.2401 0.1299 0.3038 0.143 Uiso 1 1 calc R . .
C21 C 0.0605(4) 0.1909(2) 0.3902(3) 0.0680(10) Uani 1 1 d . . .
H21A H 0.0024 0.2280 0.3826 0.082 Uiso 1 1 calc R . .
N1 N 0.4942(2) 0.43490(11) 1.33404(18) 0.0335(5) Uani 1 1 d . . .
N2 N 0.52279(18) 0.34606(11) 1.22323(18) 0.0294(4) Uani 1 1 d . . .
N3 N 0.91338(18) 0.10189(11) 1.06696(19) 0.0315(4) Uani 1 1 d . . .
N4 N 0.77568(16) 0.16531(11) 1.11584(17) 0.0261(4) Uani 1 1 d . . .
N5 N 0.20001(17) 0.04058(12) 1.09516(18) 0.0318(4) Uani 1 1 d . . .
N6 N 0.38147(17) 0.09179(11) 1.13861(18) 0.0303(4) Uani 1 1 d . . .
N7 N 0.3610(2) 0.10778(15) 0.8257(3) 0.0505(6) Uani 1 1 d . . .
N8 N 0.6985(3) 0.10976(16) 0.4624(3) 0.0593(7) Uani 1 1 d . . .
N9 N 0.1609(3) 0.20890(16) 0.3689(2) 0.0584(7) Uani 1 1 d . . .
O1 O 0.3563(3) 0.04741(15) 0.8708(3) 0.0814(9) Uani 1 1 d . . .
O2 O 0.3798(3) 0.11094(15) 0.7319(3) 0.0770(8) Uani 1 1 d . . .
O3 O 0.3469(3) 0.16652(16) 0.8726(3) 0.0828(9) Uani 1 1 d . . .
O4 O 0.6558(3) 0.22576(15) 0.5092(3) 0.0806(8) Uani 1 1 d . . .
O5 O 0.0388(4) 0.1287(2) 0.4192(3) 0.1046(12) Uani 1 1 d U . .


_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 N1 2.344(2) 4_665 ?
Cd1 N1 2.344(2) 2_647 ?
Cd1 N5 2.353(2) 1_655 ?
Cd1 N5 2.353(2) 3_657 ?
Cd1 N3 2.361(2) . ?
Cd1 N3 2.3609(19) 3_757 ?
C1 C2 1.384(3) . ?
C1 C6 1.390(3) . ?
C1 N4 1.429(3) . ?
C2 C3 1.382(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(3) . ?
C3 N2 1.431(3) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(3) . ?
C5 N6 1.424(3) . ?
C6 H6A 0.9300 . ?
C7 N1 1.310(3) . ?
C7 N2 1.346(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.351(4) . ?
C8 N1 1.380(3) . ?
C8 H8A 0.9300 . ?
C9 N2 1.362(3) . ?
C9 H9A 0.9300 . ?
C10 N3 1.309(3) . ?
C10 N4 1.355(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.347(3) . ?
C11 N3 1.367(3) . ?
C11 H11A 0.9300 . ?
C12 N4 1.385(3) . ?
C12 H12A 0.9300 . ?
C13 N5 1.312(3) . ?
C13 N6 1.355(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.360(4) . ?
C14 N5 1.377(4) . ?
C14 H14A 0.9300 . ?
C15 N6 1.372(3) . ?
C15 H15A 0.9300 . ?
C16 N8 1.450(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N8 1.445(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O4 1.217(4) . ?
C18 N8 1.312(5) . ?
C18 H18A 0.9300 . ?
C19 N9 1.433(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N9 1.459(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O5 1.222(5) . ?
C21 N9 1.317(4) . ?
C21 H21A 0.9300 . ?
N1 Cd1 2.344(2) 2_657 ?
N5 Cd1 2.353(2) 1_455 ?
N7 O1 1.226(3) . ?
N7 O3 1.238(4) . ?
N7 O2 1.250(4) . ?

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
N1 Cd1 N1 180 4_665 2_647 ?
N1 Cd1 N5 91.50(8) 4_665 1_655 ?
N1 Cd1 N5 88.50(8) 2_647 1_655 ?
N1 Cd1 N5 88.50(8) 4_665 3_657 ?
N1 Cd1 N5 91.50(8) 2_647 3_657 ?
N5 Cd1 N5 180 1_655 3_657 ?
N1 Cd1 N3 91.73(7) 4_665 . ?
N1 Cd1 N3 88.27(7) 2_647 . ?
N5 Cd1 N3 92.92(7) 1_655 . ?
N5 Cd1 N3 87.08(7) 3_657 . ?
N1 Cd1 N3 88.27(7) 4_665 3_757 ?
N1 Cd1 N3 91.73(7) 2_647 3_757 ?
N5 Cd1 N3 87.08(7) 1_655 3_757 ?
N5 Cd1 N3 92.92(7) 3_657 3_757 ?
N3 Cd1 N3 180 . 3_757 ?
C2 C1 C6 121.7(2) . . ?
C2 C1 N4 118.8(2) . . ?
C6 C1 N4 119.5(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 N2 119.3(2) . . ?
C2 C3 N2 118.8(2) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 N6 118.8(2) . . ?
C6 C5 N6 119.4(2) . . ?
C1 C6 C5 117.7(2) . . ?
C1 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
N1 C7 N2 111.5(2) . . ?
N1 C7 H7A 124.3 . . ?
N2 C7 H7A 124.3 . . ?
C9 C8 N1 109.6(2) . . ?
C9 C8 H8A 125.2 . . ?
N1 C8 H8A 125.2 . . ?
C8 C9 N2 106.2(2) . . ?
C8 C9 H9A 126.9 . . ?
N2 C9 H9A 126.9 . . ?
N3 C10 N4 111.6(2) . . ?
N3 C10 H10A 124.2 . . ?
N4 C10 H10A 124.2 . . ?
C12 C11 N3 110.3(2) . . ?
C12 C11 H11A 124.9 . . ?
N3 C11 H11A 124.9 . . ?
C11 C12 N4 106.0(2) . . ?
C11 C12 H12A 127.0 . . ?
N4 C12 H12A 127.0 . . ?
N5 C13 N6 111.2(2) . . ?
N5 C13 H13A 124.4 . . ?
N6 C13 H13A 124.4 . . ?
C15 C14 N5 110.0(2) . . ?
C15 C14 H14A 125.0 . . ?
N5 C14 H14A 125.0 . . ?
C14 C15 N6 105.6(2) . . ?
C14 C15 H15A 127.2 . . ?
N6 C15 H15A 127.2 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 N8 126.0(4) . . ?
O4 C18 H18A 117.0 . . ?
N8 C18 H18A 117.0 . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 N9 124.3(5) . . ?
O5 C21 H21A 117.8 . . ?
N9 C21 H21A 117.8 . . ?
C7 N1 C8 105.4(2) . . ?
C7 N1 Cd1 127.57(17) . 2_657 ?
C8 N1 Cd1 125.65(16) . 2_657 ?
C7 N2 C9 107.3(2) . . ?
C7 N2 C3 124.9(2) . . ?
C9 N2 C3 127.7(2) . . ?
C10 N3 C11 105.88(19) . . ?
C10 N3 Cd1 123.15(16) . . ?
C11 N3 Cd1 130.88(15) . . ?
C10 N4 C12 106.27(18) . . ?
C10 N4 C1 127.09(19) . . ?
C12 N4 C1 126.6(2) . . ?
C13 N5 C14 105.7(2) . . ?
C13 N5 Cd1 132.36(18) . 1_455 ?
C14 N5 Cd1 120.51(17) . 1_455 ?
C13 N6 C15 107.5(2) . . ?
C13 N6 C5 125.6(2) . . ?
C15 N6 C5 126.8(2) . . ?
O1 N7 O3 120.2(3) . . ?
O1 N7 O2 120.7(3) . . ?
O3 N7 O2 119.2(3) . . ?
C18 N8 C17 119.7(4) . . ?
C18 N8 C16 123.8(3) . . ?
C17 N8 C16 116.4(4) . . ?
C21 N9 C19 121.1(4) . . ?
C21 N9 C20 121.5(4) . . ?
C19 N9 C20 116.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.158
_database_code_depnum_ccdc_archive 'CCDC 1023091'
#######################################################################
#
#                 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
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data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cd Cl2 N16 O12'
_chemical_formula_weight         1156.30

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

_cell_length_a                   17.573(7)
_cell_length_b                   16.528(7)
_cell_length_c                   17.595(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5110(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11360
_cell_measurement_theta_min      2.0472
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24114
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4393
_reflns_number_gt                3802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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. 
 C15, O5, O6, N8, Cl2 were refined by using the 'ISOR' restraint
 to make the ADP values of the disordered atoms more reasonable.
 A number of restraints were applied owing to disorder in the uncoordinated 
 DMF and ClO4-. Cl1, O1, O2, O3 and O4 atoms were disordered and were refined 
 using O and Cl atoms split over two sites with a total occupancy of 1.The restraints
 used in the refinement are listed as follows:
 DFIX 1.51 0.01 N8 C19 N8 C20 N8 C21
 DFIX 1.21 0.01 C21 O6
 DFIX 2.58 0.02 C19 C20 C19 C21 C20 C21 n8 o6
 FLAT N8 C19 C20 C21
 DFIX 1.51 0.01 N7 C16 N7 C17 N7 C18
 DFIX 1.22 0.01 C18 O5
 DFIX 2.58 0.02 C16 C17 C16 C18 C17 C18 n7 o5
 FLAT N7 C16 C17 C18
 dfix 1.45 0.01 cl1 o1 cl1 o2 cl1 o3 cl1 o4
 dfix 2.3  o1 o2 o1 o3 o1 o4 o2 o3 o2 o4 o3 o4
 dfix 1.45 0.01 cl2 o7 cl2 o8 cl2 o9 cl2 o10
 dfix 2.3  o7 o8 o7 o9 o7 o10 o8 o9 o8 o10 o9 o10
;

_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)+(0.0980P)²+21.7297P] 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_number_reflns         4393
_refine_ls_number_parameters     380
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.093
_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
Cd1 Cd 0.0000 1.0000 0.5000 0.0279(2) Uani 1 2 d S . .
N4 N 0.3346(3) 0.6655(3) 0.3879(3) 0.0410(12) Uani 1 1 d . . .
N6 N 0.1658(3) 0.5893(3) 0.1794(3) 0.0430(13) Uani 1 1 d . . .
N2 N 0.1101(3) 0.8255(3) 0.3354(3) 0.0391(12) Uani 1 1 d . . .
C3 C 0.2670(3) 0.6789(4) 0.3443(3) 0.0372(14) Uani 1 1 d . . .
C1 C 0.1589(4) 0.7576(4) 0.3169(3) 0.0404(14) Uani 1 1 d . . .
C2 C 0.2231(4) 0.7446(4) 0.3605(3) 0.0406(14) Uani 1 1 d . . .
H2A H 0.2359 0.7796 0.3998 0.049 Uiso 1 1 calc R . .
N1 N 0.0492(3) 0.9171(3) 0.4020(3) 0.0407(12) Uani 1 1 d . . .
C7 C 0.0925(3) 0.8528(4) 0.4046(3) 0.0380(14) Uani 1 1 d . . .
H7A H 0.1091 0.8289 0.4494 0.046 Uiso 1 1 calc R . .
C5 C 0.1846(4) 0.6417(4) 0.2414(3) 0.0385(14) Uani 1 1 d . . .
C6 C 0.1394(4) 0.7080(4) 0.2569(4) 0.0459(16) Uani 1 1 d . . .
H6A H 0.0967 0.7190 0.2274 0.055 Uiso 1 1 calc R . .
C4 C 0.2497(4) 0.6268(4) 0.2837(4) 0.0409(14) Uani 1 1 d . . .
H4A H 0.2811 0.5832 0.2722 0.049 Uiso 1 1 calc R . .
C13 C 0.1035(4) 0.5919(4) 0.1367(3) 0.0390(14) Uani 1 1 d . . .
H13A H 0.0644 0.6289 0.1442 0.047 Uiso 1 1 calc R . .
C10 C 0.3644(4) 0.5939(3) 0.4084(3) 0.0364(13) Uani 1 1 d . . .
H10A H 0.3438 0.5439 0.3959 0.044 Uiso 1 1 calc R . .
C9 C 0.0772(5) 0.8772(5) 0.2843(4) 0.058(2) Uani 1 1 d . . .
H9A H 0.0801 0.8743 0.2316 0.069 Uiso 1 1 calc R . .
C12 C 0.3828(4) 0.7248(4) 0.4155(4) 0.0534(18) Uani 1 1 d . . .
H12A H 0.3772 0.7804 0.4098 0.064 Uiso 1 1 calc R . .
C8 C 0.0393(4) 0.9333(4) 0.3258(4) 0.0526(19) Uani 1 1 d . . .
H8A H 0.0111 0.9760 0.3060 0.063 Uiso 1 1 calc R . .
C15 C 0.2089(5) 0.5266(6) 0.1509(5) 0.079(3) Uani 1 1 d U . .
H15A H 0.2560 0.5093 0.1686 0.094 Uiso 1 1 calc R . .
N5 N 0.1026(3) 0.5370(3) 0.0830(3) 0.0379(11) Uani 1 1 d . . .
C14 C 0.1694(5) 0.4957(5) 0.0930(5) 0.073(3) Uani 1 1 d . . .
H14A H 0.1851 0.4520 0.0635 0.088 Uiso 1 1 calc R . .
N3 N 0.4272(3) 0.6043(3) 0.4488(3) 0.0371(11) Uani 1 1 d . . .
C11 C 0.4388(4) 0.6866(4) 0.4518(4) 0.0528(18) Uani 1 1 d . . .
H11A H 0.4796 0.7118 0.4756 0.063 Uiso 1 1 calc R . .
O5 O 0.2511(7) 0.4423(7) 0.3823(8) 0.164(4) Uani 1 1 d DU . .
N7 N 0.1163(8) 0.4559(8) 0.3645(11) 0.208(6) Uani 1 1 d DU . .
C16 C 0.1201(13) 0.4095(13) 0.2914(12) 0.236(9) Uani 1 1 d DU . .
H16A H 0.1440 0.3582 0.3002 0.354 Uiso 1 1 calc R . .
H16B H 0.1492 0.4396 0.2549 0.354 Uiso 1 1 calc R . .
H16C H 0.0695 0.4011 0.2723 0.354 Uiso 1 1 calc R . .
C17 C 0.0465(10) 0.4982(13) 0.3909(17) 0.256(9) Uani 1 1 d DU . .
H17A H 0.0464 0.5011 0.4454 0.308 Uiso 1 1 d R . .
H17B H 0.0022 0.4695 0.3737 0.308 Uiso 1 1 d R . .
H17C H 0.0451 0.5517 0.3699 0.308 Uiso 1 1 d R . .
C18 C 0.1900(8) 0.4624(10) 0.4093(11) 0.190(6) Uani 1 1 d DU . .
H18A H 0.1884 0.4823 0.4587 0.228 Uiso 1 1 calc R . .
Cl1 Cl 0.1353(5) 0.6628(6) 0.5475(4) 0.108(3) Uani 0.592(10) 1 d PDU A 1
O1 O 0.0846(9) 0.6624(10) 0.4846(7) 0.141(5) Uani 0.592(10) 1 d PDU A 1
O2 O 0.2099(7) 0.6461(11) 0.5138(9) 0.148(6) Uani 0.592(10) 1 d PDU A 1
O3 O 0.1390(12) 0.7428(8) 0.5765(11) 0.169(6) Uani 0.592(10) 1 d PDU A 1
O4 O 0.1263(12) 0.6006(10) 0.6012(9) 0.167(6) Uani 0.592(10) 1 d PDU A 1
Cl2 Cl 0.1537(8) 0.6718(8) 0.5702(7) 0.120(4) Uani 0.408(10) 1 d PDU A 2
O7 O 0.1808(14) 0.7498(10) 0.5480(12) 0.143(6) Uani 0.408(10) 1 d PDU A 2
O8 O 0.1567(18) 0.6153(14) 0.5096(13) 0.174(7) Uani 0.408(10) 1 d PDU A 2
O9 O 0.1981(13) 0.6461(15) 0.6336(11) 0.161(7) Uani 0.408(10) 1 d PDU A 2
O10 O 0.0766(9) 0.6805(14) 0.5962(13) 0.147(6) Uani 0.408(10) 1 d PDU A 2
O6 O 0.0351(9) 0.1330(9) 0.2510(9) 0.199(5) Uani 1 1 d DU . .
N8 N 0.1112(9) 0.1764(12) 0.1403(9) 0.219(7) Uani 1 1 d DU . .
C19 C 0.1223(13) 0.2617(12) 0.1640(13) 0.243(9) Uani 1 1 d DU . .
H19A H 0.1686 0.2821 0.1423 0.365 Uiso 1 1 calc R . .
H19B H 0.1251 0.2646 0.2184 0.365 Uiso 1 1 calc R . .
H19C H 0.0802 0.2938 0.1465 0.365 Uiso 1 1 calc R . .
C20 C 0.1396(14) 0.1436(15) 0.0665(11) 0.259(9) Uani 1 1 d DU . .
H20A H 0.1665 0.1852 0.0396 0.388 Uiso 1 1 calc R . .
H20B H 0.0973 0.1256 0.0364 0.388 Uiso 1 1 calc R . .
H20C H 0.1732 0.0989 0.0760 0.388 Uiso 1 1 calc R . .
C21 C 0.0691(13) 0.1195(13) 0.1929(11) 0.247(8) Uani 1 1 d DU . .
H21A H 0.0695 0.0655 0.1780 0.296 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 N3 2.328(5) 4_466 ?
Cd1 N3 2.328(5) 8_665 ?
Cd1 N1 2.366(5) . ?
Cd1 N1 2.366(5) 5_576 ?
Cd1 N5 2.400(5) 3 ?
Cd1 N5 2.400(5) 7_576 ?
N4 C10 1.344(8) . ?
N4 C12 1.382(8) . ?
N4 C3 1.431(8) . ?
N6 C13 1.328(8) . ?
N6 C15 1.378(9) . ?
N6 C5 1.432(7) . ?
N2 C7 1.335(8) . ?
N2 C9 1.368(9) . ?
N2 C1 1.448(8) . ?
C3 C2 1.363(8) . ?
C3 C4 1.404(8) . ?
C1 C2 1.381(9) . ?
C1 C6 1.381(9) . ?
C2 H2A 0.9300 . ?
N1 C7 1.308(8) . ?
N1 C8 1.377(8) . ?
C7 H7A 0.9300 . ?
C5 C6 1.380(9) . ?
C5 C4 1.387(9) . ?
C6 H6A 0.9300 . ?
C4 H4A 0.9300 . ?
C13 N5 1.310(8) . ?
C13 H13A 0.9300 . ?
C10 N3 1.324(8) . ?
C10 H10A 0.9300 . ?
C9 C8 1.355(9) . ?
C9 H9A 0.9300 . ?
C12 C11 1.332(9) . ?
C12 H12A 0.9300 . ?
C8 H8A 0.9300 . ?
C15 C14 1.334(11) . ?
C15 H15A 0.9300 . ?
N5 C14 1.369(10) . ?
N5 Cd1 2.400(5) 3_545 ?
C14 H14A 0.9300 . ?
N3 C11 1.376(8) . ?
N3 Cd1 2.328(5) 4_566 ?
C11 H11A 0.9300 . ?
O5 C18 1.220(9) . ?
N7 C17 1.486(9) . ?
N7 C16 1.499(9) . ?
N7 C18 1.519(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9603 . ?
C17 H17B 0.9601 . ?
C17 H17C 0.9596 . ?
C18 H18A 0.9300 . ?
Cl1 O4 1.406(9) . ?
Cl1 O3 1.418(9) . ?
Cl1 O1 1.420(9) . ?
Cl1 O2 1.465(9) . ?
Cl2 O8 1.419(9) . ?
Cl2 O9 1.426(9) . ?
Cl2 O7 1.428(9) . ?
Cl2 O10 1.438(10) . ?
O6 C21 1.205(10) . ?
N8 C19 1.484(9) . ?
N8 C20 1.493(9) . ?
N8 C21 1.513(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 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
N3 Cd1 N3 180 4_466 8_665 ?
N3 Cd1 N1 93.09(18) 4_466 . ?
N3 Cd1 N1 86.91(18) 8_665 . ?
N3 Cd1 N1 86.91(18) 4_466 5_576 ?
N3 Cd1 N1 93.09(18) 8_665 5_576 ?
N1 Cd1 N1 180 . 5_576 ?
N3 Cd1 N5 90.62(18) 4_466 3 ?
N3 Cd1 N5 89.38(17) 8_665 3 ?
N1 Cd1 N5 88.77(18) . 3 ?
N1 Cd1 N5 91.23(18) 5_576 3 ?
N3 Cd1 N5 89.38(18) 4_466 7_576 ?
N3 Cd1 N5 90.62(18) 8_665 7_576 ?
N1 Cd1 N5 91.23(18) . 7_576 ?
N1 Cd1 N5 88.77(18) 5_576 7_576 ?
N5 Cd1 N5 180 3 7_576 ?
C10 N4 C12 106.9(5) . . ?
C10 N4 C3 127.1(5) . . ?
C12 N4 C3 126.0(5) . . ?
C13 N6 C15 105.7(6) . . ?
C13 N6 C5 127.0(5) . . ?
C15 N6 C5 127.3(6) . . ?
C7 N2 C9 106.8(5) . . ?
C7 N2 C1 127.1(5) . . ?
C9 N2 C1 125.9(5) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 N4 118.8(5) . . ?
C4 C3 N4 119.5(5) . . ?
C2 C1 C6 122.3(6) . . ?
C2 C1 N2 118.6(5) . . ?
C6 C1 N2 119.0(5) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C7 N1 C8 105.4(5) . . ?
C7 N1 Cd1 131.1(4) . . ?
C8 N1 Cd1 123.4(4) . . ?
N1 C7 N2 112.2(5) . . ?
N1 C7 H7A 123.9 . . ?
N2 C7 H7A 123.9 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 N6 119.9(5) . . ?
C4 C5 N6 119.5(5) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 H6A 120.7 . . ?
C1 C6 H6A 120.7 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N5 C13 N6 113.3(5) . . ?
N5 C13 H13A 123.4 . . ?
N6 C13 H13A 123.4 . . ?
N3 C10 N4 110.8(5) . . ?
N3 C10 H10A 124.6 . . ?
N4 C10 H10A 124.6 . . ?
C8 C9 N2 106.3(6) . . ?
C8 C9 H9A 126.8 . . ?
N2 C9 H9A 126.8 . . ?
C11 C12 N4 106.6(6) . . ?
C11 C12 H12A 126.7 . . ?
N4 C12 H12A 126.7 . . ?
C9 C8 N1 109.3(6) . . ?
C9 C8 H8A 125.4 . . ?
N1 C8 H8A 125.4 . . ?
C14 C15 N6 106.3(7) . . ?
C14 C15 H15A 126.9 . . ?
N6 C15 H15A 126.9 . . ?
C13 N5 C14 104.0(5) . . ?
C13 N5 Cd1 128.6(4) . 3_545 ?
C14 N5 Cd1 126.6(4) . 3_545 ?
C15 C14 N5 110.7(6) . . ?
C15 C14 H14A 124.7 . . ?
N5 C14 H14A 124.7 . . ?
C10 N3 C11 105.8(5) . . ?
C10 N3 Cd1 124.7(4) . 4_566 ?
C11 N3 Cd1 129.5(4) . 4_566 ?
C12 C11 N3 109.9(6) . . ?
C12 C11 H11A 125.0 . . ?
N3 C11 H11A 125.0 . . ?
C17 N7 C16 123.0(13) . . ?
C17 N7 C18 120.5(12) . . ?
C16 N7 C18 116.3(11) . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.8 . . ?
N7 C17 H17B 109.8 . . ?
H17A C17 H17B 109.8 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.7 . . ?
H17B C17 H17C 108.2 . . ?
O5 C18 N7 122.0(13) . . ?
O5 C18 H18A 119.0 . . ?
N7 C18 H18A 119.0 . . ?
O4 Cl1 O3 116.5(11) . . ?
O4 Cl1 O1 116.7(11) . . ?
O3 Cl1 O1 108.3(10) . . ?
O4 Cl1 O2 103.6(10) . . ?
O3 Cl1 O2 106.3(11) . . ?
O1 Cl1 O2 104.1(9) . . ?
O8 Cl2 O9 111.9(13) . . ?
O8 Cl2 O7 112.2(12) . . ?
O9 Cl2 O7 107.5(12) . . ?
O8 Cl2 O10 109.9(13) . . ?
O9 Cl2 O10 107.2(12) . . ?
O7 Cl2 O10 108.1(11) . . ?
C19 N8 C20 123.0(13) . . ?
C19 N8 C21 118.9(12) . . ?
C20 N8 C21 118.0(12) . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 N8 130.3(17) . . ?
O6 C21 H21A 114.9 . . ?
N8 C21 H21A 114.9 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 1023092'
