# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_DG1
_database_code_depnum_ccdc_archive 'CCDC 1426873'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cd Cl2 N8 O8'
_chemical_formula_weight         787.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   8.840(5)
_cell_length_b                   17.934(5)
_cell_length_c                   10.458(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.701(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1638.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28123
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         27.58
_reflns_number_total             3780
_reflns_number_gt                3131
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (BRUKER,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (BRUKER,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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 > 2σ(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)+(0.0521P)²+2.0794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3780
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.03454(12) Uani 1 2 d S . .
Cl1 Cl 0.65323(9) 0.11579(5) 0.99467(8) 0.0443(2) Uani 1 1 d . . .
O1 O 0.7626(3) 0.05826(16) 1.0249(3) 0.0694(8) Uani 1 1 d . . .
N1 N 1.1413(3) 0.08626(15) 1.1377(2) 0.0373(6) Uani 1 1 d . . .
N2 N 1.5600(3) 0.14398(15) 1.4619(3) 0.0391(6) Uani 1 1 d . . .
C6 C 1.5036(3) 0.09671(17) 1.3760(3) 0.0342(6) Uani 1 1 d . . .
N3 N 1.6916(3) 0.12241(15) 1.5429(2) 0.0395(6) Uani 1 1 d . . .
C4 C 1.3566(3) 0.11899(17) 1.2965(3) 0.0323(6) Uani 1 1 d . . .
C2 C 1.1607(4) 0.2081(2) 1.2268(4) 0.0480(8) Uani 1 1 d . . .
H2 H 1.1195 0.2556 1.2301 0.058 Uiso 1 1 calc R . .
C5 C 1.2756(3) 0.06940(18) 1.2106(3) 0.0349(6) Uani 1 1 d . . .
H5 H 1.3161 0.0221 1.2028 0.042 Uiso 1 1 calc R . .
C8 C 1.8141(4) 0.15818(18) 1.5346(3) 0.0395(7) Uani 1 1 d . . .
C3 C 1.2962(4) 0.18992(19) 1.3033(3) 0.0418(7) Uani 1 1 d . . .
H3 H 1.3472 0.2251 1.3593 0.050 Uiso 1 1 calc R . .
O3 O 0.5887(5) 0.1108(3) 0.8612(4) 0.1096(14) Uani 1 1 d . . .
O2 O 0.7294(5) 0.1843(2) 1.0037(6) 0.131(2) Uani 1 1 d . . .
C7 C 1.5758(5) 0.0241(2) 1.3521(4) 0.0519(9) Uani 1 1 d . . .
H7A H 1.6194 0.0271 1.2736 0.078 Uiso 1 1 calc R . .
H7B H 1.4998 -0.0145 1.3443 0.078 Uiso 1 1 calc R . .
H7C H 1.6548 0.0130 1.4230 0.078 Uiso 1 1 calc R . .
O4 O 0.5415(6) 0.1132(4) 1.0667(6) 0.180(3) Uani 1 1 d . . .
C1 C 1.0871(4) 0.15484(19) 1.1454(3) 0.0428(8) Uani 1 1 d . . .
H1 H 0.9956 0.1674 1.0937 0.051 Uiso 1 1 calc R . .
C9 C 1.8260(5) 0.2174(3) 1.4366(4) 0.0743(15) Uani 1 1 d . . .
H9A H 1.8743 0.1974 1.3678 0.111 Uiso 1 1 calc R . .
H9B H 1.8859 0.2581 1.4766 0.111 Uiso 1 1 calc R . .
H9C H 1.7254 0.2349 1.4021 0.111 Uiso 1 1 calc R . .
C14 C 1.9296(4) 0.09708(18) 1.7383(3) 0.0374(7) Uani 1 1 d . . .
H14 H 1.8304 0.0839 1.7486 0.045 Uiso 1 1 calc R . .
C10 C 1.9495(4) 0.13805(17) 1.6303(3) 0.0351(6) Uani 1 1 d . . .
C11 C 2.0983(4) 0.1583(2) 1.6174(3) 0.0453(8) Uani 1 1 d . . .
H11 H 2.1173 0.1864 1.5469 0.054 Uiso 1 1 calc R . .
N4 N 2.0442(3) 0.07516(15) 1.8290(2) 0.0366(6) Uani 1 1 d . . .
C13 C 2.1873(4) 0.09493(18) 1.8139(3) 0.0398(7) Uani 1 1 d . . .
H13 H 2.2685 0.0801 1.8758 0.048 Uiso 1 1 calc R . .
C12 C 2.2174(4) 0.1361(2) 1.7107(3) 0.0461(8) Uani 1 1 d . . .
H12 H 2.3176 0.1491 1.7032 0.055 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N4 2.319(3) 3_858 ?
Cd1 N4 2.319(3) 1_454 ?
Cd1 N1 2.342(3) . ?
Cd1 N1 2.342(3) 3_757 ?
Cd1 O1 2.394(3) 3_757 ?
Cd1 O1 2.394(3) . ?
Cl1 O4 1.330(4) . ?
Cl1 O2 1.398(4) . ?
Cl1 O1 1.416(3) . ?
Cl1 O3 1.428(4) . ?
N1 C1 1.327(4) . ?
N1 C5 1.345(4) . ?
N2 C6 1.280(4) . ?
N2 N3 1.387(3) . ?
C6 C4 1.487(4) . ?
C6 C7 1.488(5) . ?
N3 C8 1.273(4) . ?
C4 C5 1.385(4) . ?
C4 C3 1.385(5) . ?
C2 C1 1.376(5) . ?
C2 C3 1.375(5) . ?
C8 C10 1.484(4) . ?
C8 C9 1.491(5) . ?
C14 N4 1.338(4) . ?
C14 C10 1.380(4) . ?
C10 C11 1.391(5) . ?
C11 C12 1.381(5) . ?
N4 C13 1.346(4) . ?
N4 Cd1 2.319(3) 1_656 ?
C13 C12 1.367(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N4 180.0 3_858 1_454 ?
N4 Cd1 N1 92.64(10) 3_858 . ?
N4 Cd1 N1 87.36(10) 1_454 . ?
N4 Cd1 N1 87.36(10) 3_858 3_757 ?
N4 Cd1 N1 92.64(10) 1_454 3_757 ?
N1 Cd1 N1 180.00(10) . 3_757 ?
N4 Cd1 O1 94.76(10) 3_858 3_757 ?
N4 Cd1 O1 85.24(10) 1_454 3_757 ?
N1 Cd1 O1 87.73(11) . 3_757 ?
N1 Cd1 O1 92.27(11) 3_757 3_757 ?
N4 Cd1 O1 85.24(10) 3_858 . ?
N4 Cd1 O1 94.76(10) 1_454 . ?
N1 Cd1 O1 92.27(11) . . ?
N1 Cd1 O1 87.73(11) 3_757 . ?
O1 Cd1 O1 180.00(16) 3_757 . ?
O4 Cl1 O2 112.5(5) . . ?
O4 Cl1 O1 112.8(3) . . ?
O2 Cl1 O1 108.7(2) . . ?
O4 Cl1 O3 109.3(4) . . ?
O2 Cl1 O3 103.8(3) . . ?
O1 Cl1 O3 109.3(2) . . ?
Cl1 O1 Cd1 150.9(2) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cd1 119.1(2) . . ?
C5 N1 Cd1 122.9(2) . . ?
C6 N2 N3 116.5(3) . . ?
N2 C6 C4 115.4(3) . . ?
N2 C6 C7 124.5(3) . . ?
C4 C6 C7 120.1(3) . . ?
C8 N3 N2 117.5(3) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C6 120.8(3) . . ?
C3 C4 C6 121.9(3) . . ?
C1 C2 C3 119.0(3) . . ?
N1 C5 C4 123.3(3) . . ?
N3 C8 C10 116.0(3) . . ?
N3 C8 C9 123.7(3) . . ?
C10 C8 C9 120.3(3) . . ?
C2 C3 C4 119.8(3) . . ?
N1 C1 C2 122.6(3) . . ?
N4 C14 C10 124.0(3) . . ?
C14 C10 C11 117.2(3) . . ?
C14 C10 C8 119.5(3) . . ?
C11 C10 C8 123.3(3) . . ?
C12 C11 C10 119.2(3) . . ?
C14 N4 C13 117.6(3) . . ?
C14 N4 Cd1 121.3(2) . 1_656 ?
C13 N4 Cd1 121.0(2) . 1_656 ?
N4 C13 C12 122.3(3) . . ?
C13 C12 C11 119.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_DG2
_database_code_depnum_ccdc_archive 'CCDC 1426874'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Cd N4 O8'
_chemical_formula_weight         536.81

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           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   7.087(5)
_cell_length_b                   17.669(5)
_cell_length_c                   17.793(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2228.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35046
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.58
_reflns_number_total             5146
_reflns_number_gt                4818
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (BRUKER,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (BRUKER,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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 > 2σ(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)+(0.0373P)²+0.2319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.128(17)
_refine_ls_number_reflns         5146
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 -0.277542(18) -0.013058(8) -0.473230(13) 0.02762(5) Uani 1 1 d . . .
C1 C -0.2070(5) -0.1854(2) -0.42149(19) 0.0451(8) Uani 1 1 d . . .
H1 H -0.1919 -0.1609 -0.3756 0.054 Uiso 1 1 calc R . .
C4 C -0.2384(3) -0.25752(16) -0.55625(17) 0.0302(5) Uani 1 1 d . . .
N1 N -0.2374(2) -0.14373(12) -0.4820(2) 0.0327(5) Uani 1 1 d . . .
N3 N -0.2058(3) -0.28289(14) -0.75736(13) 0.0416(5) Uani 1 1 d . . .
N2 N -0.1999(3) -0.24857(14) -0.68535(13) 0.0414(5) Uani 1 1 d . . .
C6 C -0.2469(3) -0.29211(15) -0.63175(16) 0.0320(5) Uani 1 1 d . . .
C3 C -0.2128(3) -0.29954(17) -0.49094(16) 0.0415(7) Uani 1 1 d . . .
H3 H -0.2069 -0.3521 -0.4933 0.050 Uiso 1 1 calc R . .
C8 C -0.2057(3) -0.23573(15) -0.81153(15) 0.0348(5) Uani 1 1 d . . .
C2 C -0.1963(5) -0.2632(2) -0.42287(19) 0.0470(8) Uani 1 1 d . . .
H2 H -0.1783 -0.2906 -0.3788 0.056 Uiso 1 1 calc R . .
C7 C -0.3094(4) -0.37234(16) -0.63845(18) 0.0473(7) Uani 1 1 d . . .
H7A H -0.3078 -0.3872 -0.6904 0.071 Uiso 1 1 calc R . .
H7B H -0.4351 -0.3773 -0.6190 0.071 Uiso 1 1 calc R . .
H7C H -0.2255 -0.4043 -0.6103 0.071 Uiso 1 1 calc R . .
C5 C -0.2513(4) -0.17917(18) -0.54765(17) 0.0286(6) Uani 1 1 d . . .
H5 H -0.2707 -0.1500 -0.5905 0.034 Uiso 1 1 calc R . .
C14 C -0.2090(4) -0.3462(2) -0.89749(18) 0.0356(7) Uani 1 1 d . . .
H14 H -0.2074 -0.3765 -0.8548 0.043 Uiso 1 1 calc R . .
C10 C -0.2076(3) -0.26819(16) -0.88852(17) 0.0334(6) Uani 1 1 d . . .
C9 C -0.2053(5) -0.15140(17) -0.80318(19) 0.0543(8) Uani 1 1 d . . .
H9A H -0.3172 -0.1309 -0.8257 0.081 Uiso 1 1 calc R . .
H9B H -0.0961 -0.1308 -0.8277 0.081 Uiso 1 1 calc R . .
H9C H -0.2022 -0.1385 -0.7508 0.081 Uiso 1 1 calc R . .
N4 N -0.2127(3) -0.37991(12) -0.9652(2) 0.0375(6) Uani 1 1 d . . .
O1 O -0.3382(3) -0.02377(12) -0.34454(12) 0.0399(4) Uani 1 1 d . . .
O2 O -0.5932(3) -0.03332(11) -0.41292(10) 0.0450(4) Uani 1 1 d . . .
C11 C -0.2085(4) -0.22429(18) -0.95269(17) 0.0445(7) Uani 1 1 d . . .
H11 H -0.2059 -0.1718 -0.9491 0.053 Uiso 1 1 calc R . .
C15 C -0.5148(4) -0.03190(14) -0.35081(13) 0.0315(5) Uani 1 1 d . . .
C13 C -0.2157(5) -0.3378(3) -1.0262(2) 0.0474(9) Uani 1 1 d . . .
H13 H -0.2194 -0.3609 -1.0731 0.057 Uiso 1 1 calc R . .
C12 C -0.2133(5) -0.2585(2) -1.0212(2) 0.0531(9) Uani 1 1 d . . .
H12 H -0.2151 -0.2293 -1.0648 0.064 Uiso 1 1 calc R . .
C16 C -0.6360(4) -0.03888(15) -0.28056(13) 0.0385(5) Uani 1 1 d . . .
H16A H -0.7540 -0.0123 -0.2887 0.046 Uiso 1 1 calc R . .
H16B H -0.6653 -0.0919 -0.2722 0.046 Uiso 1 1 calc R . .
C17 C -0.5437(5) -0.0079(2) -0.21229(16) 0.0534(8) Uani 1 1 d . . .
H17A H -0.5000 0.0428 -0.2238 0.064 Uiso 1 1 calc R . .
H17B H -0.4330 -0.0385 -0.2018 0.064 Uiso 1 1 calc R . .
O3 O -0.8331(4) -0.00751(15) -0.14220(15) 0.0629(7) Uani 1 1 d . . .
C18 C -0.6616(5) -0.00399(16) -0.14074(18) 0.0387(6) Uani 1 1 d . . .
O4 O -0.5656(5) 0.00613(11) -0.08126(11) 0.0478(5) Uani 1 1 d . . .
O1W O 0.0424(3) 0.00466(11) -0.45956(16) 0.0618(7) Uani 1 1 d . . .
H1WA H 0.0921 -0.0347 -0.4401 0.093 Uiso 1 1 d R . .
H1WB H 0.0914 0.0125 -0.5026 0.093 Uiso 1 1 d R . .
O2W O -0.2319(3) -0.07674(15) -0.07025(13) 0.0625(6) Uani 1 1 d G . .
O3W O -0.0489(4) -0.2393(2) -0.2271(2) 0.288(5) Uani 1 1 d G . .
H3WA H -0.0632 -0.1921 -0.2343 0.432 Uiso 1 1 d G . .
H3WB H 0.0340 -0.2464 -0.1933 0.432 Uiso 1 1 d G . .
O4W O -1.0951(3) -0.07806(17) -0.22867(16) 0.0927(8) Uani 1 1 d G . .
H4WA H -1.0259 -0.0599 -0.1941 0.139 Uiso 1 1 d G . .
H4WB H -1.1912 -0.0992 -0.2093 0.139 Uiso 1 1 d G . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O4 2.224(2) 2_454 ?
Cd1 O1W 2.302(3) . ?
Cd1 N1 2.331(2) . ?
Cd1 O1 2.338(2) . ?
Cd1 N4 2.358(2) 3_455 ?
Cd1 O2 2.507(2) . ?
C1 N1 1.322(5) . ?
C1 C2 1.378(6) . ?
C4 C3 1.391(4) . ?
C4 C5 1.396(4) . ?
C4 C6 1.477(4) . ?
N1 C5 1.329(5) . ?
N3 C8 1.274(3) . ?
N3 N2 1.418(3) . ?
N2 C6 1.270(4) . ?
C6 C7 1.490(4) . ?
C3 C2 1.376(4) . ?
C8 C10 1.485(4) . ?
C8 C9 1.497(4) . ?
C14 N4 1.344(5) . ?
C14 C10 1.387(5) . ?
C10 C11 1.380(4) . ?
N4 C13 1.316(6) . ?
N4 Cd1 2.358(2) 3_444 ?
O1 C15 1.265(4) . ?
O2 C15 1.237(3) . ?
C11 C12 1.361(5) . ?
C15 C16 1.522(3) . ?
C13 C12 1.405(6) . ?
C16 C17 1.484(4) . ?
C17 C18 1.524(4) . ?
O3 C18 1.217(5) . ?
C18 O4 1.271(4) . ?
O4 Cd1 2.224(2) 2_455 ?

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
O4 Cd1 O1W 125.20(11) 2_454 . ?
O4 Cd1 N1 93.30(10) 2_454 . ?
O1W Cd1 N1 91.24(7) . . ?
O4 Cd1 O1 139.39(12) 2_454 . ?
O1W Cd1 O1 95.08(9) . . ?
N1 Cd1 O1 90.44(10) . . ?
O4 Cd1 N4 89.04(10) 2_454 3_455 ?
O1W Cd1 N4 83.50(7) . 3_455 ?
N1 Cd1 N4 174.67(6) . 3_455 ?
O1 Cd1 N4 90.90(11) . 3_455 ?
O4 Cd1 O2 86.08(10) 2_454 . ?
O1W Cd1 O2 148.57(8) . . ?
N1 Cd1 O2 89.77(7) . . ?
O1 Cd1 O2 53.49(7) . . ?
N4 Cd1 O2 95.18(7) 3_455 . ?
N1 C1 C2 123.4(3) . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C6 123.0(3) . . ?
C5 C4 C6 120.5(3) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cd1 121.1(3) . . ?
C5 N1 Cd1 121.1(2) . . ?
C8 N3 N2 113.8(2) . . ?
C6 N2 N3 114.3(2) . . ?
N2 C6 C4 114.9(2) . . ?
N2 C6 C7 126.5(3) . . ?
C4 C6 C7 118.6(3) . . ?
C2 C3 C4 119.9(3) . . ?
N3 C8 C10 116.4(2) . . ?
N3 C8 C9 125.1(2) . . ?
C10 C8 C9 118.4(3) . . ?
C1 C2 C3 118.5(3) . . ?
N1 C5 C4 124.0(3) . . ?
N4 C14 C10 123.0(3) . . ?
C11 C10 C14 117.6(3) . . ?
C11 C10 C8 123.1(3) . . ?
C14 C10 C8 119.3(3) . . ?
C13 N4 C14 119.3(3) . . ?
C13 N4 Cd1 120.9(3) . 3_444 ?
C14 N4 Cd1 119.9(3) . 3_444 ?
C15 O1 Cd1 96.01(18) . . ?
C15 O2 Cd1 88.78(16) . . ?
C12 C11 C10 119.5(3) . . ?
O2 C15 O1 121.7(2) . . ?
O2 C15 C16 118.6(2) . . ?
O1 C15 C16 119.7(2) . . ?
N4 C13 C12 120.8(4) . . ?
C11 C12 C13 119.9(3) . . ?
C17 C16 C15 113.2(2) . . ?
C16 C17 C18 117.3(3) . . ?
O3 C18 O4 124.0(3) . . ?
O3 C18 C17 121.8(3) . . ?
O4 C18 C17 114.1(3) . . ?
C18 O4 Cd1 117.4(3) . 2_455 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.067

