# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_C:\JUNKIE\xray\JCU\pcj031\pcj031.CIF
_database_code_depnum_ccdc_archive 'CCDC 1007257'
_audit_update_record             
;
2014-06-06 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            pcj031
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H18.50 Cd0.15 N2.50 O5.50 Zn0.85'
_chemical_formula_weight         484.32

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'
Zn Zn 0.2839 1.4301 '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                   26.982(13)
_cell_length_b                   8.033(4)
_cell_length_c                   23.293(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.992(9)
_cell_angle_gamma                90.00
_cell_volume                     4987(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1982
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(1)
_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  'Bruker X8 Apex II CCD'
_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            15213
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.59
_reflns_number_total             5966
_reflns_number_gt                4080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker)'
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.2000P)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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5966
_refine_ls_number_parameters     308
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          1.032
_refine_ls_shift/su_mean         0.019

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 0.039809(17) 0.12477(6) 0.00164(2) 0.0282(2) Uani 0.15 1 d P . .
O1 O -0.01395(12) 0.2334(4) 0.04153(17) 0.0412(9) Uani 1 1 d . . .
O2 O -0.07441(14) 0.0469(5) 0.04215(18) 0.0465(10) Uani 1 1 d . . .
O3 O -0.14745(17) 0.6099(7) 0.1966(2) 0.0843(19) Uani 1 1 d . . .
O4 O -0.06114(14) 0.9950(5) 0.42339(17) 0.0460(9) Uani 1 1 d . . .
O5 O -0.00136(14) 0.8083(5) 0.42418(16) 0.0451(9) Uani 1 1 d . . .
N1 N 0.09385(13) 0.3019(5) 0.01482(17) 0.0286(8) Uani 1 1 d U . .
N2 N 0.23422(17) 0.6798(6) -0.0009(2) 0.0505(12) Uani 1 1 d U . .
N3 N 0.2350(4) 0.3692(12) 0.1594(5) 0.054(3) Uani 0.50 1 d PU . .
C1 C -0.05422(18) 0.1841(6) 0.0556(2) 0.0330(10) Uani 1 1 d . . .
C2 C -0.07992(18) 0.2987(7) 0.0912(2) 0.0372(11) Uani 1 1 d . . .
C3 C -0.1220(2) 0.2491(9) 0.1141(3) 0.0561(17) Uani 1 1 d . . .
H3 H -0.1354 0.1436 0.1059 0.067 Uiso 1 1 calc R . .
C4 C -0.1440(2) 0.3568(10) 0.1492(3) 0.067(2) Uani 1 1 d . . .
H4 H -0.1728 0.3243 0.1637 0.081 Uiso 1 1 calc R . .
C5 C -0.1246(2) 0.5042(10) 0.1620(3) 0.0627(19) Uani 1 1 d . . .
C6 C -0.0839(2) 0.5631(8) 0.1374(3) 0.0549(16) Uani 1 1 d . . .
H6 H -0.0720 0.6711 0.1444 0.066 Uiso 1 1 calc R . .
C7 C -0.06202(19) 0.4576(7) 0.1029(2) 0.0418(12) Uani 1 1 d . . .
H7 H -0.0344 0.4938 0.0869 0.050 Uiso 1 1 calc R . .
C8 C -0.1191(2) 0.6749(10) 0.2458(3) 0.0600(18) Uani 1 1 d . . .
C9 C -0.1362(2) 0.8146(11) 0.2677(3) 0.073(2) Uani 1 1 d . . .
H9 H -0.1649 0.8663 0.2485 0.087 Uiso 1 1 calc R . .
C10 C -0.1109(3) 0.8811(8) 0.3187(3) 0.0599(18) Uani 1 1 d . . .
H10 H -0.1232 0.9765 0.3342 0.072 Uiso 1 1 calc R . .
C11 C -0.06782(18) 0.8086(7) 0.3469(2) 0.0381(12) Uani 1 1 d . . .
C12 C -0.0514(2) 0.6643(7) 0.3229(2) 0.0448(13) Uani 1 1 d . . .
H12 H -0.0226 0.6118 0.3414 0.054 Uiso 1 1 calc R . .
C13 C -0.0766(2) 0.5978(8) 0.2731(3) 0.0569(17) Uani 1 1 d . . .
H13 H -0.0650 0.5010 0.2577 0.068 Uiso 1 1 calc R . .
C14 C -0.04142(19) 0.8751(6) 0.4020(2) 0.0349(11) Uani 1 1 d . . .
C15 C 0.13486(18) 0.2921(6) -0.0096(3) 0.0415(13) Uani 1 1 d . . .
H15 H 0.1399 0.1973 -0.0308 0.050 Uiso 1 1 calc R . .
C16 C 0.17047(19) 0.4166(7) -0.0048(3) 0.0452(14) Uani 1 1 d . . .
H16 H 0.1991 0.4038 -0.0221 0.054 Uiso 1 1 calc R . .
C17 C 0.16389(18) 0.5570(7) 0.0249(2) 0.0362(11) Uani 1 1 d U . .
C18 C 0.1218(2) 0.5675(8) 0.0510(3) 0.0534(17) Uani 1 1 d . . .
H18 H 0.1157 0.6617 0.0720 0.064 Uiso 1 1 calc R . .
C19 C 0.0882(2) 0.4326(7) 0.0454(3) 0.0473(15) Uani 1 1 d . . .
H19 H 0.0604 0.4379 0.0645 0.057 Uiso 1 1 calc R . .
C20 C 0.19881(19) 0.6990(7) 0.0280(3) 0.0404(12) Uani 1 1 d U . .
C21 C 0.1896(3) 0.8478(9) 0.0620(5) 0.096(4) Uani 1 1 d . . .
H21A H 0.1992 0.8251 0.1027 0.143 Uiso 1 1 calc R . .
H21B H 0.1545 0.8755 0.0544 0.143 Uiso 1 1 calc R . .
H21C H 0.2089 0.9394 0.0510 0.143 Uiso 1 1 calc R . .
C22 C 0.2691(10) 0.385(3) 0.1178(12) 0.124(8) Uani 0.50 1 d PU . .
H22A H 0.2805 0.2759 0.1085 0.185 Uiso 0.50 1 calc PR . .
H22B H 0.2974 0.4510 0.1341 0.185 Uiso 0.50 1 calc PR . .
H22C H 0.2522 0.4368 0.0831 0.185 Uiso 0.50 1 calc PR . .
C23 C 0.2097(10) 0.228(4) 0.1533(12) 0.139(9) Uani 0.50 1 d PU . .
H23A H 0.2325 0.1362 0.1606 0.208 Uiso 0.50 1 calc PR . .
H23B H 0.1917 0.2204 0.1145 0.208 Uiso 0.50 1 calc PR . .
H23C H 0.1864 0.2251 0.1805 0.208 Uiso 0.50 1 calc PR . .
C24 C 0.2317(6) 0.5051(17) 0.1921(6) 0.106(6) Uani 0.50 1 d PU . .
H24 H 0.2062 0.5094 0.2146 0.128 Uiso 0.50 1 calc PR . .
O6 O 0.2599(6) 0.6217(17) 0.1939(6) 0.127(5) Uani 0.50 1 d PRU . .
Zn1 Zn 0.039809(17) 0.12477(6) 0.00164(2) 0.0282(2) Uani 0.85 1 d P . .


_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 2.026(4) . ?
Cd1 O2 2.028(4) 5 ?
Cd1 O1 2.037(3) . ?
Cd1 O5 2.038(4) 6_565 ?
Cd1 O4 2.038(4) 2_545 ?
Cd1 Zn1 2.9305(13) 5 ?
Cd1 Cd1 2.9305(13) 5 ?
O1 C1 1.248(5) . ?
O2 C1 1.248(6) . ?
O2 Zn1 2.028(4) 5 ?
O2 Cd1 2.028(4) 5 ?
O3 C8 1.377(8) . ?
O3 C5 1.381(7) . ?
O4 C14 1.242(5) . ?
O4 Zn1 2.038(4) 2_565 ?
O4 Cd1 2.038(4) 2_565 ?
O5 C14 1.244(6) . ?
O5 Zn1 2.038(4) 6_566 ?
O5 Cd1 2.038(4) 6_566 ?
N1 C19 1.291(7) . ?
N1 C15 1.323(5) . ?
N2 C20 1.261(6) . ?
N2 N2 1.410(9) 7_565 ?
N3 C23 1.32(3) . ?
N3 C24 1.342(16) . ?
N3 C22 1.44(2) . ?
C1 C2 1.481(7) . ?
C2 C7 1.377(8) . ?
C2 C3 1.386(6) . ?
C3 C4 1.386(8) . ?
C4 C5 1.311(9) . ?
C5 C6 1.397(9) . ?
C6 C7 1.364(7) . ?
C8 C9 1.343(9) . ?
C8 C13 1.369(9) . ?
C9 C10 1.383(9) . ?
C10 C11 1.371(8) . ?
C11 C12 1.389(7) . ?
C11 C14 1.468(7) . ?
C12 C13 1.358(9) . ?
C15 C16 1.379(7) . ?
C16 C17 1.349(8) . ?
C17 C18 1.371(6) . ?
C17 C20 1.474(7) . ?
C18 C19 1.407(7) . ?
C20 C21 1.476(9) . ?
C24 O6 1.2030 . ?

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 O2 100.19(15) . 5 ?
N1 Cd1 O1 100.19(15) . . ?
O2 Cd1 O1 159.62(14) 5 . ?
N1 Cd1 O5 103.22(16) . 6_565 ?
O2 Cd1 O5 87.94(17) 5 6_565 ?
O1 Cd1 O5 87.85(16) . 6_565 ?
N1 Cd1 O4 97.44(16) . 2_545 ?
O2 Cd1 O4 89.57(17) 5 2_545 ?
O1 Cd1 O4 87.37(16) . 2_545 ?
O5 Cd1 O4 159.31(15) 6_565 2_545 ?
N1 Cd1 Zn1 172.58(11) . 5 ?
O2 Cd1 Zn1 85.12(10) 5 5 ?
O1 Cd1 Zn1 74.55(10) . 5 ?
O5 Cd1 Zn1 82.03(10) 6_565 5 ?
O4 Cd1 Zn1 77.30(11) 2_545 5 ?
N1 Cd1 Cd1 172.58(11) . 5 ?
O2 Cd1 Cd1 85.12(10) 5 5 ?
O1 Cd1 Cd1 74.55(10) . 5 ?
O5 Cd1 Cd1 82.03(10) 6_565 5 ?
O4 Cd1 Cd1 77.30(11) 2_545 5 ?
Zn1 Cd1 Cd1 0.00(2) 5 5 ?
C1 O1 Cd1 134.1(3) . . ?
C1 O2 Zn1 120.7(3) . 5 ?
C1 O2 Cd1 120.7(3) . 5 ?
Zn1 O2 Cd1 0.00(3) 5 5 ?
C8 O3 C5 118.6(5) . . ?
C14 O4 Zn1 131.3(4) . 2_565 ?
C14 O4 Cd1 131.3(4) . 2_565 ?
Zn1 O4 Cd1 0.00(3) 2_565 2_565 ?
C14 O5 Zn1 124.9(3) . 6_566 ?
C14 O5 Cd1 124.9(3) . 6_566 ?
Zn1 O5 Cd1 0.000(17) 6_566 6_566 ?
C19 N1 C15 117.7(4) . . ?
C19 N1 Cd1 120.7(3) . . ?
C15 N1 Cd1 121.6(3) . . ?
C20 N2 N2 113.0(6) . 7_565 ?
C23 N3 C24 132.8(15) . . ?
C23 N3 C22 112.1(16) . . ?
C24 N3 C22 114.7(13) . . ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 117.7(4) . . ?
C7 C2 C3 118.2(5) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 121.3(5) . . ?
C2 C3 C4 120.0(6) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 O3 119.2(6) . . ?
C4 C5 C6 121.7(5) . . ?
O3 C5 C6 118.8(6) . . ?
C7 C6 C5 118.1(6) . . ?
C6 C7 C2 121.5(5) . . ?
C9 C8 C13 120.9(6) . . ?
C9 C8 O3 116.9(6) . . ?
C13 C8 O3 122.1(6) . . ?
C8 C9 C10 119.8(6) . . ?
C11 C10 C9 120.9(5) . . ?
C10 C11 C12 117.5(5) . . ?
C10 C11 C14 121.5(5) . . ?
C12 C11 C14 120.9(5) . . ?
C13 C12 C11 121.6(5) . . ?
C12 C13 C8 119.3(5) . . ?
O4 C14 O5 124.5(5) . . ?
O4 C14 C11 117.0(5) . . ?
O5 C14 C11 118.6(4) . . ?
N1 C15 C16 122.7(5) . . ?
C17 C16 C15 120.1(4) . . ?
C16 C17 C18 117.6(5) . . ?
C16 C17 C20 122.6(4) . . ?
C18 C17 C20 119.8(5) . . ?
C17 C18 C19 118.6(5) . . ?
N1 C19 C18 123.2(4) . . ?
N2 C20 C17 114.2(5) . . ?
N2 C20 C21 126.2(5) . . ?
C17 C20 C21 119.5(5) . . ?
O6 C24 N3 123.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        28.59
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_C:\1.CIF
_database_code_depnum_ccdc_archive 'CCDC 1007258'
_audit_update_record             
;
2014-06-06 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 Cd0.30 N2 O5 Zn0.70'
_chemical_formula_weight         454.83

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'
Zn Zn 0.2839 1.4301 '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                   27.221(7)
_cell_length_b                   8.1040(19)
_cell_length_c                   23.537(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.906(4)
_cell_angle_gamma                90.00
_cell_volume                     5130(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1843
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298
_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  'Bruker SMART CCD'
_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            15462
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5813
_reflns_number_gt                3867
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS programs, 1997)'
_computing_cell_refinement       'Bruker AXS programs, 1997)'
_computing_data_reduction        'Bruker AXS programs, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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.

 After refinement of the primary molecule including part of lattice solvent
 molecule, attempts to model the residual electron density in the lattice 
 voids as disordered solvents gave unsatisfactory refinements. Subsequently,
 the electron density in voids was accounted for using PLATON/SQUEEZE (see below). 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.130 0.098 0.250 923 315
2 0.118 -0.128 0.750 922 309

_platon_squeeze_details          
;
 Spek, A.L. (1990), Acta Cryst. A46, C-34
;

_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)+(0.2000P)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     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5813
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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 0.04008(8) 0.6247(3) 0.50114(10) 0.0211(6) Uani 0.30 1 d P . 1
O1 O -0.01436(9) 0.7334(3) 0.54160(11) 0.0513(7) Uani 1 1 d . . .
N1 N 0.09422(10) 0.8039(3) 0.51471(12) 0.0390(7) Uani 1 1 d . . .
C1 C -0.05423(13) 0.6846(4) 0.55552(14) 0.0417(8) Uani 1 1 d . . .
O2 O -0.07453(10) 0.5487(3) 0.54231(12) 0.0558(7) Uani 1 1 d . . .
N2 N 0.23372(13) 1.1832(4) 0.49834(17) 0.0687(11) Uani 1 1 d . . .
C2 C -0.08021(13) 0.8001(5) 0.59162(15) 0.0448(9) Uani 1 1 d . . .
O3 O -0.14732(11) 1.1114(5) 0.69625(15) 0.0942(13) Uani 1 1 d . . .
C3 C -0.06233(14) 0.9565(5) 0.60275(16) 0.0510(9) Uani 1 1 d . . .
H3 H -0.0351 0.9930 0.5868 0.061 Uiso 1 1 calc R . .
O4 O -0.06148(10) 1.4945(3) 0.92357(10) 0.0544(7) Uani 1 1 d . . .
C4 C -0.08456(16) 1.0598(6) 0.63755(18) 0.0626(11) Uani 1 1 d . . .
H4 H -0.0727 1.1667 0.6445 0.075 Uiso 1 1 calc R . .
O5 O -0.00140(10) 1.3067(3) 0.92362(10) 0.0555(7) Uani 1 1 d . . .
C5 C -0.12435(15) 1.0055(6) 0.66208(18) 0.0682(13) Uani 1 1 d . . .
C6 C -0.14339(17) 0.8545(6) 0.6495(2) 0.0778(16) Uani 1 1 d . . .
H6 H -0.1712 0.8199 0.6647 0.093 Uiso 1 1 calc R . .
C7 C -0.12218(16) 0.7524(6) 0.61460(19) 0.0680(13) Uani 1 1 d . . .
H7 H -0.1359 0.6487 0.6059 0.082 Uiso 1 1 calc R . .
C8 C -0.11867(16) 1.1752(7) 0.74552(18) 0.0704(14) Uani 1 1 d . . .
C9 C -0.07668(17) 1.0987(6) 0.77181(18) 0.0678(13) Uani 1 1 d . . .
H9 H -0.0650 1.0040 0.7560 0.081 Uiso 1 1 calc R . .
C10 C -0.05133(15) 1.1652(5) 0.82304(17) 0.0551(10) Uani 1 1 d . . .
H10 H -0.0229 1.1128 0.8416 0.066 Uiso 1 1 calc R . .
C11 C -0.06791(13) 1.3078(5) 0.84653(15) 0.0468(9) Uani 1 1 d . . .
C12 C -0.11094(17) 1.3803(5) 0.81799(18) 0.0679(13) Uani 1 1 d . . .
H12 H -0.1231 1.4747 0.8334 0.081 Uiso 1 1 calc R . .
C13 C -0.13581(18) 1.3177(7) 0.7682(2) 0.0844(17) Uani 1 1 d . . .
H13 H -0.1642 1.3702 0.7496 0.101 Uiso 1 1 calc R . .
C14 C -0.04137(14) 1.3751(5) 0.90180(15) 0.0443(8) Uani 1 1 d . . .
C15 C 0.13488(14) 0.7930(5) 0.49049(17) 0.0514(9) Uani 1 1 d . . .
H15 H 0.1397 0.6983 0.4697 0.062 Uiso 1 1 calc R . .
C16 C 0.17069(15) 0.9159(5) 0.4946(2) 0.0558(10) Uani 1 1 d . . .
H16 H 0.1989 0.9032 0.4772 0.067 Uiso 1 1 calc R . .
C17 C 0.16360(13) 1.0593(5) 0.52531(15) 0.0456(9) Uani 1 1 d . . .
C18 C 0.12132(15) 1.0690(5) 0.55093(19) 0.0601(11) Uani 1 1 d . . .
H18 H 0.1153 1.1615 0.5722 0.072 Uiso 1 1 calc R . .
C19 C 0.08811(15) 0.9389(5) 0.54437(17) 0.0561(10) Uani 1 1 d . . .
H19 H 0.0598 0.9468 0.5618 0.067 Uiso 1 1 calc R . .
C20 C 0.19879(14) 1.2008(5) 0.52727(19) 0.0558(10) Uani 1 1 d . . .
C21 C 0.1900(2) 1.3507(6) 0.5611(4) 0.125(3) Uani 1 1 d . . .
H21A H 0.2030 1.3327 0.6010 0.187 Uiso 1 1 calc R . .
H21B H 0.1550 1.3723 0.5571 0.187 Uiso 1 1 calc R . .
H21C H 0.2065 1.4435 0.5472 0.187 Uiso 1 1 calc R . .
Zn1 Zn 0.03961(9) 0.6257(3) 0.50188(11) 0.0562(10) Uani 0.70 1 d P . 2


_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 O2 2.048(4) 5_566 ?
Cd1 N1 2.058(3) . ?
Cd1 O4 2.067(3) 2_546 ?
Cd1 O5 2.068(3) 6_575 ?
Cd1 O1 2.077(3) . ?
Cd1 Cd1 2.969(4) 5_566 ?
O1 C1 1.246(4) . ?
O1 Zn1 2.054(3) . ?
N1 C19 1.322(5) . ?
N1 C15 1.324(5) . ?
N1 Zn1 2.061(4) . ?
C1 O2 1.250(4) . ?
C1 C2 1.512(5) . ?
O2 Cd1 2.048(4) 5_566 ?
O2 Zn1 2.071(4) 5_566 ?
N2 C20 1.260(5) . ?
N2 N2 1.393(6) 7_576 ?
C2 C3 1.368(5) . ?
C2 C7 1.392(5) . ?
O3 C5 1.389(5) . ?
O3 C8 1.393(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
O4 C14 1.259(4) . ?
O4 Zn1 2.059(4) 2_566 ?
O4 Cd1 2.067(3) 2_566 ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
O5 C14 1.258(4) . ?
O5 Cd1 2.068(4) 6_576 ?
O5 Zn1 2.074(4) 6_576 ?
C5 C6 1.344(6) . ?
C6 C7 1.356(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.362(6) . ?
C8 C13 1.383(6) . ?
C9 C10 1.401(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 C14 1.490(5) . ?
C12 C13 1.357(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(5) . ?
C17 C20 1.490(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.492(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Zn1 O4 2.059(4) 2_546 ?
Zn1 O2 2.071(4) 5_566 ?
Zn1 O5 2.074(4) 6_575 ?
Zn1 Zn1 2.958(5) 5_566 ?

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
O2 Cd1 N1 100.91(14) 5_566 . ?
O2 Cd1 O4 89.31(16) 5_566 2_546 ?
N1 Cd1 O4 97.30(14) . 2_546 ?
O2 Cd1 O5 88.48(14) 5_566 6_575 ?
N1 Cd1 O5 103.14(15) . 6_575 ?
O4 Cd1 O5 159.48(16) 2_546 6_575 ?
O2 Cd1 O1 159.04(16) 5_566 . ?
N1 Cd1 O1 100.03(15) . . ?
O4 Cd1 O1 87.12(14) 2_546 . ?
O5 Cd1 O1 87.69(15) 6_575 . ?
O2 Cd1 Cd1 85.18(14) 5_566 5_566 ?
N1 Cd1 Cd1 171.77(16) . 5_566 ?
O4 Cd1 Cd1 77.10(13) 2_546 5_566 ?
O5 Cd1 Cd1 82.39(13) 6_575 5_566 ?
O1 Cd1 Cd1 73.88(11) . 5_566 ?
C1 O1 Zn1 134.3(3) . . ?
C1 O1 Cd1 134.3(3) . . ?
Zn1 O1 Cd1 0.21(15) . . ?
C19 N1 C15 117.7(3) . . ?
C19 N1 Cd1 121.4(3) . . ?
C15 N1 Cd1 120.8(2) . . ?
C19 N1 Zn1 120.7(3) . . ?
C15 N1 Zn1 121.5(2) . . ?
Cd1 N1 Zn1 0.68(13) . . ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 117.0(3) . . ?
O2 C1 C2 117.3(3) . . ?
C1 O2 Cd1 120.6(2) . 5_566 ?
C1 O2 Zn1 120.4(3) . 5_566 ?
Cd1 O2 Zn1 0.29(14) 5_566 5_566 ?
C20 N2 N2 114.1(4) . 7_576 ?
C3 C2 C7 118.2(4) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 122.0(3) . . ?
C5 O3 C8 117.9(3) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C14 O4 Zn1 131.1(2) . 2_566 ?
C14 O4 Cd1 131.2(2) . 2_566 ?
Zn1 O4 Cd1 0.65(14) 2_566 2_566 ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C14 O5 Cd1 124.2(2) . 6_576 ?
C14 O5 Zn1 124.0(2) . 6_576 ?
Cd1 O5 Zn1 0.66(13) 6_576 6_576 ?
C6 C5 C4 120.0(4) . . ?
C6 C5 O3 119.8(4) . . ?
C4 C5 O3 119.9(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 120.9(4) . . ?
C9 C8 O3 122.1(4) . . ?
C13 C8 O3 116.9(4) . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C14 120.6(3) . . ?
C12 C11 C14 121.8(3) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C8 119.5(4) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
O5 C14 O4 125.1(3) . . ?
O5 C14 C11 117.9(3) . . ?
O4 C14 C11 117.0(3) . . ?
N1 C15 C16 123.2(4) . . ?
N1 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C20 121.1(4) . . ?
C16 C17 C20 121.1(3) . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N1 C19 C18 123.8(4) . . ?
N1 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N2 C20 C17 115.5(4) . . ?
N2 C20 C21 125.2(4) . . ?
C17 C20 C21 119.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 Zn1 O4 87.95(14) . 2_546 ?
O1 Zn1 N1 100.72(15) . . ?
O4 Zn1 N1 97.47(15) 2_546 . ?
O1 Zn1 O2 159.20(17) . 5_566 ?
O4 Zn1 O2 88.92(16) 2_546 5_566 ?
N1 Zn1 O2 100.07(15) . 5_566 ?
O1 Zn1 O5 88.14(15) . 6_575 ?
O4 Zn1 O5 159.71(16) 2_546 6_575 ?
N1 Zn1 O5 102.82(15) . 6_575 ?
O2 Zn1 O5 87.70(15) 5_566 6_575 ?
O1 Zn1 Zn1 74.74(12) . 5_566 ?
O4 Zn1 Zn1 77.48(13) 2_546 5_566 ?
N1 Zn1 Zn1 173.20(18) . 5_566 ?
O2 Zn1 Zn1 84.51(14) 5_566 5_566 ?
O5 Zn1 Zn1 82.28(13) 6_575 5_566 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_sk09a
_database_code_depnum_ccdc_archive 'CCDC 1007259'
_audit_update_record             
;
2014-06-06 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Cd N5 O6'
_chemical_formula_weight         679.99

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                   9.5711(8)
_cell_length_b                   12.438(1)
_cell_length_c                   26.565(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.493(4)
_cell_angle_gamma                90.00
_cell_volume                     3162.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.11

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   TWINABS
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_process_details   'Bruker TWINABS'

_exptl_special_details           
;
The crystal is both non-meroherdrally and pseudomerohedrally twinned. 
The twin program Cell_Now indicates that the crystal is a 
2-component twin (a ratio of ~1:1) with a rotation of 180 degree 
about real axis (0 1 0). The data was corrected with TWINABS, and 
the HKL4 data was used for structure solution and refinement. 
Meanwhile, the monoclinic unit cell with its beta angle very 
close to 90 degree emulates orthorhombic unit cell. 
The twin law, 1 0 0 0 -1 0 0 0 -1 was thus applied to refine the structure. 
All non-hydrogen atoms were refined anisotropically, except the disordered O atom of L2 ligand. 
All H atoms were placed in geometrically calculated positions, 
with C-H = 0.95 and refined as riding atoms, with Uiso(H) = 1.5 UeqC(methyl) or 1.2Ueq(other H). 
Ligand, L1, is severely disordered. Shelx commands, EADP, SADI and DELU were used to refined the disorder:

eadp O1c > C1c O1d > c1d
sadi C2c N1c C3c N1c C2d N1d C3d N1d
sadi N1d C1d N1c c1c
sadi c1c o1c c1d o1d
eadp C16a > C27a
eadp C16b > c27b
delu c8 c9 c10 c11 c12 n4
eadp o5a o5b
sadi o5b c19b o5b C26b o5a C19a O5a C26a
 
;

_diffrn_ambient_temperature      180(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6510
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6209
_reflns_number_gt                5921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0000P)²+25.0092P] 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         6209
_refine_ls_number_parameters     311
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.240
_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 0.31560(7) 0.53898(4) 0.04647(3) 0.02687(15) Uani 1 1 d . . .
N1 N 0.4271(6) 0.7026(5) 0.0547(3) 0.0296(16) Uani 1 1 d . . .
N2 N 0.7735(7) 0.9939(5) 0.0399(4) 0.041(2) Uani 1 1 d . . .
N3 N 0.8496(7) 1.0880(5) 0.0370(3) 0.038(2) Uani 1 1 d . . .
N4 N 1.2153(7) 1.3698(5) 0.0441(3) 0.0306(14) Uani 1 1 d U . .
C1 C 0.5578(10) 0.7105(7) 0.0426(4) 0.046(3) Uani 1 1 d . . .
H1A H 0.6049 0.6466 0.0329 0.056 Uiso 1 1 calc R . .
C2 C 0.6333(9) 0.8053(6) 0.0427(4) 0.042(2) Uani 1 1 d . . .
H2A H 0.7285 0.8054 0.0330 0.051 Uiso 1 1 calc R . .
C3 C 0.5704(9) 0.8985(6) 0.0569(4) 0.036(2) Uani 1 1 d . . .
C4 C 0.4325(11) 0.8912(8) 0.0715(6) 0.072(4) Uani 1 1 d . . .
H4A H 0.3851 0.9529 0.0837 0.087 Uiso 1 1 calc R . .
C5 C 0.3637(10) 0.7937(8) 0.0681(5) 0.063(4) Uani 1 1 d . . .
H5A H 0.2670 0.7914 0.0758 0.075 Uiso 1 1 calc R . .
C6 C 0.6509(9) 1.0007(7) 0.0583(4) 0.039(2) Uani 1 1 d . . .
C7 C 0.5908(11) 1.1020(8) 0.0794(6) 0.066(4) Uani 1 1 d . . .
H7A H 0.6581 1.1607 0.0755 0.099 Uiso 1 1 calc R . .
H7B H 0.5707 1.0918 0.1151 0.099 Uiso 1 1 calc R . .
H7C H 0.5042 1.1199 0.0612 0.099 Uiso 1 1 calc R . .
C8 C 1.2518(9) 1.2940(7) 0.0767(4) 0.035(2) Uani 1 1 d U . .
H8A H 1.3318 1.3053 0.0974 0.042 Uiso 1 1 calc R . .
C9 C 1.1783(11) 1.1992(6) 0.0818(4) 0.039(2) Uani 1 1 d U . .
H9A H 1.2085 1.1463 0.1052 0.047 Uiso 1 1 calc R . .
C10 C 1.0594(8) 1.1817(6) 0.0522(4) 0.0295(17) Uani 1 1 d U . .
C11 C 1.0227(9) 1.2617(6) 0.0177(3) 0.0301(18) Uani 1 1 d U . .
H11A H 0.9436 1.2524 -0.0037 0.036 Uiso 1 1 calc R . .
C12 C 1.1017(9) 1.3547(6) 0.0148(3) 0.0267(17) Uani 1 1 d U . .
H12A H 1.0750 1.4091 -0.0084 0.032 Uiso 1 1 calc R . .
C13 C 0.9719(9) 1.0829(6) 0.0580(4) 0.038(2) Uani 1 1 d . . .
C14 C 1.0262(12) 0.9902(8) 0.0875(5) 0.060(3) Uani 1 1 d . . .
H14A H 0.9670 0.9272 0.0813 0.090 Uiso 1 1 calc R . .
H14B H 1.0255 1.0080 0.1234 0.090 Uiso 1 1 calc R . .
H14C H 1.1221 0.9743 0.0771 0.090 Uiso 1 1 calc R . .
C15 C 0.1229(10) 0.5865(8) 0.1180(4) 0.039(2) Uani 1 1 d . . .
C16A C 0.014(2) 0.6371(18) 0.1510(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
C17A C 0.010(2) 0.6106(18) 0.2017(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H17A H 0.0780 0.5638 0.2157 0.068 Uiso 0.452(15) 1 calc PR A 1
C18A C -0.0948(19) 0.6525(19) 0.2319(5) 0.056(3) Uani 0.452(15) 1 d PG A 1
H18A H -0.0978 0.6343 0.2666 0.068 Uiso 0.452(15) 1 calc PR A 1
C19A C -0.1947(18) 0.7208(17) 0.2113(5) 0.056(3) Uani 0.452(15) 1 d PGD A 1
C20A C -0.190(2) 0.7473(17) 0.1606(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H20A H -0.2586 0.7941 0.1466 0.068 Uiso 0.452(15) 1 calc PR A 1
C21A C -0.086(2) 0.7054(19) 0.1304(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H21A H -0.0828 0.7236 0.0957 0.068 Uiso 0.452(15) 1 calc PR A 1
C22A C -0.093(2) 0.9042(19) 0.3450(8) 0.056(3) Uani 0.452(15) 1 d PG A 1
H22A H -0.0052 0.9374 0.3517 0.068 Uiso 0.452(15) 1 calc PR A 1
C23A C -0.190(3) 0.893(3) 0.3832(8) 0.056(3) Uani 0.452(15) 1 d PG A 1
C24A C -0.318(3) 0.845(3) 0.3734(8) 0.056(3) Uani 0.452(15) 1 d PG A 1
H24A H -0.3839 0.8371 0.3996 0.068 Uiso 0.452(15) 1 calc PR A 1
C25A C -0.349(2) 0.8073(18) 0.3254(7) 0.056(3) Uani 0.452(15) 1 d PG A 1
H25A H -0.4364 0.7742 0.3187 0.068 Uiso 0.452(15) 1 calc PR A 1
C26A C -0.2520(19) 0.8185(17) 0.2872(5) 0.056(3) Uani 0.452(15) 1 d PGD A 1
C27A C -0.124(2) 0.8669(18) 0.2970(6) 0.056(3) Uani 0.452(15) 1 d PG A 1
H27A H -0.0578 0.8745 0.2708 0.068 Uiso 0.452(15) 1 calc PR A 1
O5A O -0.2990(13) 0.7640(13) 0.2425(4) 0.057(3) Uiso 0.452(15) 1 d PGD A 1
C16B C 0.0055(16) 0.6081(11) 0.1545(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
C17B C 0.0005(14) 0.5630(11) 0.2024(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
H17B H 0.0674 0.5106 0.2122 0.049 Uiso 0.548(15) 1 calc PR A 2
C18B C -0.1026(12) 0.5948(11) 0.2358(4) 0.041(2) Uani 0.548(15) 1 d PG A 2
H18B H -0.1061 0.5640 0.2685 0.049 Uiso 0.548(15) 1 calc PR A 2
C19B C -0.2006(8) 0.6716(9) 0.2214(3) 0.041(2) Uani 0.548(15) 1 d PGD A 2
C20B C -0.1956(11) 0.7167(9) 0.1735(4) 0.041(2) Uani 0.548(15) 1 d PG A 2
H20B H -0.2626 0.7691 0.1637 0.049 Uiso 0.548(15) 1 calc PR A 2
C21B C -0.0925(16) 0.6849(11) 0.1401(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
H21B H -0.0891 0.7157 0.1074 0.049 Uiso 0.548(15) 1 calc PR A 2
C22B C -0.0941(17) 0.8719(13) 0.3411(6) 0.041(2) Uani 0.548(15) 1 d PG A 2
H22B H -0.0040 0.9035 0.3439 0.049 Uiso 0.548(15) 1 calc PR A 2
C23B C -0.1893(19) 0.8842(18) 0.3795(7) 0.041(2) Uani 0.548(15) 1 d PG A 2
C24B C -0.3203(19) 0.8382(18) 0.3754(6) 0.041(2) Uani 0.548(15) 1 d PG A 2
H24B H -0.3858 0.8467 0.4017 0.049 Uiso 0.548(15) 1 calc PR A 2
C25B C -0.3561(16) 0.7800(13) 0.3329(5) 0.041(2) Uani 0.548(15) 1 d PG A 2
H25B H -0.4462 0.7484 0.3301 0.049 Uiso 0.548(15) 1 calc PR A 2
C26B C -0.2609(14) 0.7677(12) 0.2945(4) 0.041(2) Uani 0.548(15) 1 d PGD A 2
C27B C -0.1299(14) 0.8136(12) 0.2986(4) 0.041(2) Uani 0.548(15) 1 d PG A 2
H27B H -0.0644 0.8052 0.2723 0.049 Uiso 0.548(15) 1 calc PR A 2
O5B O -0.3069(15) 0.7083(13) 0.2524(4) 0.057(3) Uiso 0.548(15) 1 d PD A 2
C28 C -0.1436(9) 0.9321(6) 0.4323(4) 0.033(2) Uani 1 1 d . . .
O1 O 0.2237(8) 0.5337(7) 0.1355(3) 0.058(2) Uani 1 1 d . A .
O2 O 0.1133(6) 0.6165(5) 0.0733(2) 0.0358(14) Uani 1 1 d . A .
O3 O -0.0187(7) 0.9543(5) 0.4395(3) 0.055(2) Uani 1 1 d . . .
O4 O -0.2396(7) 0.9393(5) 0.4647(2) 0.0405(17) Uani 1 1 d . . .
O1C O 0.183(3) 0.549(3) 0.3238(9) 0.150(5) Uani 0.584(14) 1 d PD B 1
N1C N 0.320(5) 0.644(3) 0.2587(14) 0.150(5) Uani 0.584(14) 1 d PD B 1
C3C C 0.354(5) 0.733(5) 0.2268(16) 0.150(5) Uani 0.584(14) 1 d PD B 1
H3CA H 0.3527 0.7093 0.1916 0.224 Uiso 0.584(14) 1 calc PR B 1
H3CB H 0.4468 0.7603 0.2356 0.224 Uiso 0.584(14) 1 calc PR B 1
H3CC H 0.2844 0.7900 0.2313 0.224 Uiso 0.584(14) 1 calc PR B 1
C2C C 0.401(4) 0.549(3) 0.2498(14) 0.150(5) Uani 0.584(14) 1 d PD B 1
H2CA H 0.4835 0.5669 0.2299 0.224 Uiso 0.584(14) 1 calc PR B 1
H2CB H 0.3438 0.4963 0.2312 0.224 Uiso 0.584(14) 1 calc PR B 1
H2CC H 0.4306 0.5175 0.2820 0.224 Uiso 0.584(14) 1 calc PR B 1
C1C C 0.205(4) 0.641(4) 0.2976(13) 0.150(5) Uani 0.584(14) 1 d PD B 1
H1CA H 0.1491 0.7026 0.3034 0.179 Uiso 0.584(14) 1 calc PR B 1
O1D O 0.279(4) 0.576(4) 0.3058(14) 0.150(5) Uani 0.416(14) 1 d PD B 2
N1D N 0.318(6) 0.740(6) 0.2429(17) 0.150(5) Uani 0.416(14) 1 d PD B 2
C3D C 0.260(5) 0.815(5) 0.2786(19) 0.150(5) Uani 0.416(14) 1 d PD B 2
H3DA H 0.2122 0.8730 0.2604 0.224 Uiso 0.416(14) 1 calc PR B 2
H3DB H 0.3358 0.8455 0.2993 0.224 Uiso 0.416(14) 1 calc PR B 2
H3DC H 0.1937 0.7777 0.3002 0.224 Uiso 0.416(14) 1 calc PR B 2
C2D C 0.379(5) 0.786(5) 0.1977(18) 0.150(5) Uani 0.416(14) 1 d PD B 2
H2DA H 0.3037 0.8108 0.1753 0.224 Uiso 0.416(14) 1 calc PR B 2
H2DB H 0.4337 0.7305 0.1805 0.224 Uiso 0.416(14) 1 calc PR B 2
H2DC H 0.4391 0.8461 0.2069 0.224 Uiso 0.416(14) 1 calc PR B 2
C1D C 0.341(7) 0.631(6) 0.268(2) 0.150(5) Uani 0.416(14) 1 d PD B 2
H1DA H 0.4174 0.5927 0.2537 0.179 Uiso 0.416(14) 1 calc PR B 2


_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 O3 2.239(7) 2_545 ?
Cd1 O4 2.249(6) 4_675 ?
Cd1 O2 2.283(6) . ?
Cd1 N1 2.307(6) . ?
Cd1 N4 2.314(6) 1_445 ?
Cd1 O1 2.531(7) . ?
Cd1 C15 2.724(9) . ?
N1 C1 1.298(10) . ?
N1 C5 1.337(11) . ?
N2 C6 1.277(11) . ?
N2 N3 1.381(8) . ?
N3 C13 1.294(12) . ?
N4 C8 1.324(11) . ?
N4 C12 1.345(10) . ?
N4 Cd1 2.314(6) 1_665 ?
C1 C2 1.383(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.361(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(12) . ?
C3 C6 1.487(11) . ?
C4 C5 1.382(13) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.495(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.380(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(13) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(12) . ?
C10 C13 1.496(10) . ?
C11 C12 1.384(11) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.485(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O2 1.247(11) . ?
C15 O1 1.253(12) . ?
C15 C16A 1.505(19) . ?
C15 C16B 1.515(15) . ?
C16A C17A 1.387(9) . ?
C16A C21A 1.388(9) . ?
C17A C18A 1.388(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.388(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.387(9) . ?
C19A O5A 1.409(13) . ?
C20A C21A 1.388(9) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C27A 1.387(13) . ?
C22A C23A 1.388(13) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.387(13) . ?
C23A C28 1.46(2) . ?
C24A C25A 1.388(13) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.387(13) . ?
C26A O5A 1.435(13) . ?
C27A H27A 0.9500 . ?
C16B C21B 1.390(6) . ?
C16B C17B 1.390(6) . ?
C17B C18B 1.390(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.390(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.390(6) . ?
C19B O5B 1.391(12) . ?
C20B C21B 1.391(6) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C27B 1.381(9) . ?
C22B C23B 1.382(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.382(9) . ?
C23B C28 1.583(19) . ?
C24B C25B 1.382(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.382(9) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.382(9) . ?
C26B O5B 1.409(12) . ?
C27B H27B 0.9500 . ?
C28 O3 1.240(11) . ?
C28 O4 1.267(10) . ?
O3 Cd1 2.239(7) 2 ?
O4 Cd1 2.249(6) 4_576 ?
O1C C1C 1.35(4) . ?
N1C C3C 1.43(4) . ?
N1C C2C 1.44(4) . ?
N1C C1C 1.52(4) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C1C H1CA 0.9500 . ?
O1D C1D 1.36(5) . ?
N1D C3D 1.44(4) . ?
N1D C2D 1.45(4) . ?
N1D C1D 1.53(4) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C1D H1DA 0.9500 . ?

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
O3 Cd1 O4 114.5(3) 2_545 4_675 ?
O3 Cd1 O2 152.1(3) 2_545 . ?
O4 Cd1 O2 93.3(2) 4_675 . ?
O3 Cd1 N1 89.9(2) 2_545 . ?
O4 Cd1 N1 95.2(2) 4_675 . ?
O2 Cd1 N1 89.5(2) . . ?
O3 Cd1 N4 86.3(2) 2_545 1_445 ?
O4 Cd1 N4 89.4(2) 4_675 1_445 ?
O2 Cd1 N4 92.3(2) . 1_445 ?
N1 Cd1 N4 175.0(3) . 1_445 ?
O3 Cd1 O1 98.1(3) 2_545 . ?
O4 Cd1 O1 145.6(2) 4_675 . ?
O2 Cd1 O1 54.3(2) . . ?
N1 Cd1 O1 95.7(3) . . ?
N4 Cd1 O1 81.6(3) 1_445 . ?
O3 Cd1 C15 125.3(3) 2_545 . ?
O4 Cd1 C15 119.5(3) 4_675 . ?
O2 Cd1 C15 27.1(3) . . ?
N1 Cd1 C15 93.3(3) . . ?
N4 Cd1 C15 86.2(3) 1_445 . ?
O1 Cd1 C15 27.3(3) . . ?
C1 N1 C5 116.3(7) . . ?
C1 N1 Cd1 119.3(5) . . ?
C5 N1 Cd1 124.2(5) . . ?
C6 N2 N3 116.9(7) . . ?
C13 N3 N2 114.2(7) . . ?
C8 N4 C12 119.1(7) . . ?
C8 N4 Cd1 121.5(6) . 1_665 ?
C12 N4 Cd1 118.4(5) . 1_665 ?
N1 C1 C2 124.7(8) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 116.6(8) . . ?
C2 C3 C6 120.3(7) . . ?
C4 C3 C6 123.1(8) . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 123.0(9) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C3 114.3(7) . . ?
N2 C6 C7 123.8(7) . . ?
C3 C6 C7 121.9(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 122.7(8) . . ?
N4 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
C8 C9 C10 119.5(8) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 117.3(7) . . ?
C9 C10 C13 121.8(8) . . ?
C11 C10 C13 121.0(8) . . ?
C12 C11 C10 119.8(8) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
N4 C12 C11 121.6(8) . . ?
N4 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
N3 C13 C14 125.2(8) . . ?
N3 C13 C10 114.9(8) . . ?
C14 C13 C10 119.8(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 O1 124.1(9) . . ?
O2 C15 C16A 112.5(10) . . ?
O1 C15 C16A 122.6(10) . . ?
O2 C15 C16B 120.5(10) . . ?
O1 C15 C16B 115.4(9) . . ?
C16A C15 C16B 14.5(11) . . ?
O2 C15 Cd1 56.3(5) . . ?
O1 C15 Cd1 67.8(5) . . ?
C16A C15 Cd1 166.6(10) . . ?
C16B C15 Cd1 174.6(8) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15 119.5(11) . . ?
C21A C16A C15 120.4(11) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A O5A 120.5(11) . . ?
C18A C19A O5A 119.4(11) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C27A C22A C23A 120.0 . . ?
C27A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A C28 124.9(16) . . ?
C22A C23A C28 115.1(16) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A O5A 110.6(13) . . ?
C27A C26A O5A 129.0(13) . . ?
C22A C27A C26A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C19A O5A C26A 116.6(15) . . ?
C21B C16B C17B 120.0 . . ?
C21B C16B C15 116.6(9) . . ?
C17B C16B C15 123.1(9) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B O5B 116.1(7) . . ?
C18B C19B O5B 123.9(7) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C16B C21B C20B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C27B C22B C23B 120.0 . . ?
C27B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B C28 118.0(10) . . ?
C22B C23B C28 121.1(10) . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B O5B 123.9(10) . . ?
C25B C26B O5B 116.1(10) . . ?
C22B C27B C26B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C19B O5B C26B 114.6(12) . . ?
O3 C28 O4 125.7(9) . . ?
O3 C28 C23A 119.7(13) . . ?
O4 C28 C23A 114.5(12) . . ?
O3 C28 C23B 118.6(10) . . ?
O4 C28 C23B 115.5(9) . . ?
C23A C28 C23B 3(2) . . ?
C15 O1 Cd1 85.0(6) . . ?
C15 O2 Cd1 96.6(6) . . ?
C28 O3 Cd1 164.8(6) . 2 ?
C28 O4 Cd1 119.9(6) . 4_576 ?
C3C N1C C2C 115(4) . . ?
C3C N1C C1C 126(4) . . ?
C2C N1C C1C 119(4) . . ?
N1C C3C H3CA 109.5 . . ?
N1C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
N1C C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
N1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O1C C1C N1C 119(4) . . ?
O1C C1C H1CA 120.4 . . ?
N1C C1C H1CA 120.4 . . ?
C3D N1D C2D 117(6) . . ?
C3D N1D C1D 110(5) . . ?
C2D N1D C1D 130(5) . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
O1D C1D N1D 135(7) . . ?
O1D C1D H1DA 112.5 . . ?
N1D C1D H1DA 112.5 . . ?

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
O3 Cd1 N1 C1 29.4(8) 2_545 . . . ?
O4 Cd1 N1 C1 -85.1(8) 4_675 . . . ?
O2 Cd1 N1 C1 -178.4(8) . . . . ?
N4 Cd1 N1 C1 71(3) 1_445 . . . ?
O1 Cd1 N1 C1 127.5(8) . . . . ?
C15 Cd1 N1 C1 154.8(8) . . . . ?
O3 Cd1 N1 C5 -155.3(9) 2_545 . . . ?
O4 Cd1 N1 C5 90.2(9) 4_675 . . . ?
O2 Cd1 N1 C5 -3.1(9) . . . . ?
N4 Cd1 N1 C5 -114(3) 1_445 . . . ?
O1 Cd1 N1 C5 -57.1(9) . . . . ?
C15 Cd1 N1 C5 -29.9(9) . . . . ?
C6 N2 N3 C13 126.6(10) . . . . ?
C5 N1 C1 C2 -0.1(18) . . . . ?
Cd1 N1 C1 C2 175.6(9) . . . . ?
N1 C1 C2 C3 0.8(19) . . . . ?
C1 C2 C3 C4 1.2(17) . . . . ?
C1 C2 C3 C6 178.8(10) . . . . ?
C2 C3 C4 C5 -3.9(19) . . . . ?
C6 C3 C4 C5 178.6(12) . . . . ?
C1 N1 C5 C4 -2.8(19) . . . . ?
Cd1 N1 C5 C4 -178.2(11) . . . . ?
C3 C4 C5 N1 5(2) . . . . ?
N3 N2 C6 C3 175.7(9) . . . . ?
N3 N2 C6 C7 -4.2(17) . . . . ?
C2 C3 C6 N2 7.5(15) . . . . ?
C4 C3 C6 N2 -175.1(12) . . . . ?
C2 C3 C6 C7 -172.6(11) . . . . ?
C4 C3 C6 C7 4.8(18) . . . . ?
C12 N4 C8 C9 0.4(13) . . . . ?
Cd1 N4 C8 C9 168.8(7) 1_665 . . . ?
N4 C8 C9 C10 -0.9(14) . . . . ?
C8 C9 C10 C11 1.4(13) . . . . ?
C8 C9 C10 C13 -176.9(8) . . . . ?
C9 C10 C11 C12 -1.4(12) . . . . ?
C13 C10 C11 C12 176.9(7) . . . . ?
C8 N4 C12 C11 -0.4(12) . . . . ?
Cd1 N4 C12 C11 -169.1(6) 1_665 . . . ?
C10 C11 C12 N4 0.9(12) . . . . ?
N2 N3 C13 C14 -5.7(14) . . . . ?
N2 N3 C13 C10 176.2(8) . . . . ?
C9 C10 C13 N3 164.9(8) . . . . ?
C11 C10 C13 N3 -13.4(12) . . . . ?
C9 C10 C13 C14 -13.3(13) . . . . ?
C11 C10 C13 C14 168.5(9) . . . . ?
O3 Cd1 C15 O2 174.6(5) 2_545 . . . ?
O4 Cd1 C15 O2 -15.6(6) 4_675 . . . ?
N1 Cd1 C15 O2 82.3(6) . . . . ?
N4 Cd1 C15 O2 -102.7(6) 1_445 . . . ?
O1 Cd1 C15 O2 178.2(10) . . . . ?
O3 Cd1 C15 O1 -3.6(7) 2_545 . . . ?
O4 Cd1 C15 O1 166.2(5) 4_675 . . . ?
O2 Cd1 C15 O1 -178.2(10) . . . . ?
N1 Cd1 C15 O1 -95.9(6) . . . . ?
N4 Cd1 C15 O1 79.1(6) 1_445 . . . ?
O3 Cd1 C15 C16A 139(5) 2_545 . . . ?
O4 Cd1 C15 C16A -51(5) 4_675 . . . ?
O2 Cd1 C15 C16A -36(5) . . . . ?
N1 Cd1 C15 C16A 47(5) . . . . ?
N4 Cd1 C15 C16A -138(5) 1_445 . . . ?
O1 Cd1 C15 C16A 143(5) . . . . ?
O3 Cd1 C15 C16B -130(9) 2_545 . . . ?
O4 Cd1 C15 C16B 40(9) 4_675 . . . ?
O2 Cd1 C15 C16B 56(9) . . . . ?
N1 Cd1 C15 C16B 138(9) . . . . ?
N4 Cd1 C15 C16B -47(9) 1_445 . . . ?
O1 Cd1 C15 C16B -126(9) . . . . ?
O2 C15 C16A C17A 179.1(12) . . . . ?
O1 C15 C16A C17A -11(2) . . . . ?
C16B C15 C16A C17A 53(4) . . . . ?
Cd1 C15 C16A C17A -149(4) . . . . ?
O2 C15 C16A C21A 2.4(18) . . . . ?
O1 C15 C16A C21A 172.2(11) . . . . ?
C16B C15 C16A C21A -124(6) . . . . ?
Cd1 C15 C16A C21A 34(5) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C15 C16A C17A C18A -177(2) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C19A O5A -179.1(19) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
O5A C19A C20A C21A 179(2) . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C15 C16A C21A C20A 177(2) . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C27A C22A C23A C28 178(2) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C28 C23A C24A C25A -178(2) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C24A C25A C26A O5A 173.5(16) . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
O5A C26A C27A C22A -172.1(19) . . . . ?
C20A C19A O5A C26A -125.8(15) . . . . ?
C18A C19A O5A C26A 53.3(19) . . . . ?
C25A C26A O5A C19A -148.8(13) . . . . ?
C27A C26A O5A C19A 24(2) . . . . ?
O2 C15 C16B C21B -16.3(12) . . . . ?
O1 C15 C16B C21B 166.6(8) . . . . ?
C16A C15 C16B C21B 44(5) . . . . ?
Cd1 C15 C16B C21B -69(9) . . . . ?
O2 C15 C16B C17B 170.0(9) . . . . ?
O1 C15 C16B C17B -7.1(15) . . . . ?
C16A C15 C16B C17B -130(6) . . . . ?
Cd1 C15 C16B C17B 117(9) . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C15 C16B C17B C18B 173.4(11) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C19B O5B -179.8(10) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
O5B C19B C20B C21B 179.8(9) . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C15 C16B C21B C20B -173.8(11) . . . . ?
C19B C20B C21B C16B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C27B C22B C23B C28 169.0(18) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C28 C23B C24B C25B -169.4(18) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C24B C25B C26B O5B -179.2(14) . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C25B C26B C27B C22B 0.0 . . . . ?
O5B C26B C27B C22B 179.1(15) . . . . ?
C20B C19B O5B C26B -113.0(12) . . . . ?
C18B C19B O5B C26B 66.8(13) . . . . ?
C27B C26B O5B C19B 18.1(16) . . . . ?
C25B C26B O5B C19B -162.8(10) . . . . ?
C24A C23A C28 O3 165.7(10) . . . . ?
C22A C23A C28 O3 -12(2) . . . . ?
C24A C23A C28 O4 -14(2) . . . . ?
C22A C23A C28 O4 168.2(10) . . . . ?
C24A C23A C28 C23B 97(32) . . . . ?
C22A C23A C28 C23B -81(32) . . . . ?
C24B C23B C28 O3 166.2(8) . . . . ?
C22B C23B C28 O3 -3.1(18) . . . . ?
C24B C23B C28 O4 -10.5(14) . . . . ?
C22B C23B C28 O4 -179.7(10) . . . . ?
C24B C23B C28 C23A -81(32) . . . . ?
C22B C23B C28 C23A 110(32) . . . . ?
O2 C15 O1 Cd1 -1.8(10) . . . . ?
C16A C15 O1 Cd1 -170.4(14) . . . . ?
C16B C15 O1 Cd1 175.2(9) . . . . ?
O3 Cd1 O1 C15 177.0(6) 2_545 . . . ?
O4 Cd1 O1 C15 -21.5(8) 4_675 . . . ?
O2 Cd1 O1 C15 1.0(5) . . . . ?
N1 Cd1 O1 C15 86.3(6) . . . . ?
N4 Cd1 O1 C15 -97.9(6) 1_445 . . . ?
O1 C15 O2 Cd1 2.0(11) . . . . ?
C16A C15 O2 Cd1 171.6(12) . . . . ?
C16B C15 O2 Cd1 -174.8(9) . . . . ?
O3 Cd1 O2 C15 -9.5(9) 2_545 . . . ?
O4 Cd1 O2 C15 166.5(6) 4_675 . . . ?
N1 Cd1 O2 C15 -98.4(6) . . . . ?
N4 Cd1 O2 C15 77.0(6) 1_445 . . . ?
O1 Cd1 O2 C15 -1.0(5) . . . . ?
O4 C28 O3 Cd1 -69(3) . . . 2 ?
C23A C28 O3 Cd1 111(3) . . . 2 ?
C23B C28 O3 Cd1 114(3) . . . 2 ?
O3 C28 O4 Cd1 -13.4(11) . . . 4_576 ?
C23A C28 O4 Cd1 166.1(15) . . . 4_576 ?
C23B C28 O4 Cd1 163.0(11) . . . 4_576 ?
C3C N1C C1C O1C 178(4) . . . . ?
C2C N1C C1C O1C 2(5) . . . . ?
C3D N1D C1D O1D 30(10) . . . . ?
C2D N1D C1D O1D -170(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.114
