# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1060331'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H18 N0 O41 Zn9'
_chemical_formula_weight         1911.19

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   23.503(3)
_cell_length_b                   23.503(3)
_cell_length_c                   23.503(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12983(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3759
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_T_max  0.7292
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52094
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         24.98
_reflns_number_total             3819
_reflns_number_gt                3258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1178P)²+27.5344P] 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   0.11(4)
_refine_ls_number_reflns         3819
_refine_ls_number_parameters     158
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.2050
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.119
_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
Zn1 Zn 0.5000 1.0000 0.93640(5) 0.0399(3) Uani 1 2 d S . .
Zn2 Zn 0.76263(6) 0.70659(5) 0.82052(7) 0.0751(5) Uani 1 1 d . . .
O1 O 0.5637(3) 0.9441(3) 0.9525(3) 0.0667(19) Uani 1 1 d . . .
O1W O 0.5000 1.0000 0.8525(4) 0.093(3) Uani 1 2 d SU . .
O2 O 0.5573(3) 0.9350(3) 1.0477(3) 0.068(2) Uani 1 1 d . . .
O3 O 0.7426(3) 0.7585(3) 0.8840(3) 0.0661(19) Uani 1 1 d . . .
O4 O 0.6979(4) 0.8310(3) 0.8439(3) 0.083(2) Uani 1 1 d . . .
O5 O 0.6680(4) 0.7869(4) 1.1433(3) 0.092(3) Uani 1 1 d . . .
O6 O 0.7294(5) 0.7335(6) 1.0981(5) 0.136(4) Uani 1 1 d U . .
O2W O 0.7480(3) 0.7480(3) 0.7480(3) 0.053(2) Uani 1 3 d S . .
C1 C 0.6224(4) 0.8759(4) 0.9976(4) 0.053(2) Uani 1 1 d . . .
C2 C 0.6390(4) 0.8459(5) 1.0464(4) 0.059(3) Uani 1 1 d . . .
H2 H 0.6225 0.8554 1.0811 0.071 Uiso 1 1 calc R . .
C3 C 0.6780(5) 0.8037(4) 1.0447(4) 0.066(3) Uani 1 1 d . . .
C4 C 0.7048(4) 0.7910(4) 0.9921(4) 0.064(3) Uani 1 1 d . . .
H4 H 0.7339 0.7641 0.9904 0.077 Uiso 1 1 calc R . .
C5 C 0.6877(4) 0.8184(4) 0.9446(4) 0.046(2) Uani 1 1 d . . .
C6 C 0.6469(4) 0.8601(3) 0.9462(4) 0.054(2) Uani 1 1 d . . .
H6 H 0.6356 0.8779 0.9127 0.065 Uiso 1 1 calc R . .
C7 C 0.5774(4) 0.9233(4) 1.0007(6) 0.059(2) Uani 1 1 d . . .
C8 C 0.7107(4) 0.8013(4) 0.8851(4) 0.056(2) Uani 1 1 d . . .
C9 C 0.6938(6) 0.7738(6) 1.0976(5) 0.090(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1W 1.971(10) . ?
Zn1 O1 2.029(7) . ?
Zn1 O1 2.029(7) 2_675 ?
Zn1 O2 2.071(6) 3_577 ?
Zn1 O2 2.071(6) 4_657 ?
Zn1 Zn1 2.990(2) 3_577 ?
Zn2 O5 1.909(7) 23_646 ?
Zn2 O4 1.937(7) 5 ?
Zn2 O3 1.984(7) . ?
Zn2 O2W 1.993(4) . ?
Zn2 Zn2 3.280(2) 5 ?
Zn2 Zn2 3.280(2) 9 ?
O1 C7 1.273(14) . ?
O2 C7 1.232(13) . ?
O2 Zn1 2.071(6) 3_577 ?
O3 C8 1.255(11) . ?
O4 C8 1.230(11) . ?
O4 Zn2 1.937(7) 9 ?
O5 C9 1.270(15) . ?
O5 Zn2 1.909(7) 18_665 ?
O6 C9 1.262(15) . ?
O2W Zn2 1.993(4) 5 ?
O2W Zn2 1.993(4) 9 ?
C1 C6 1.388(14) . ?
C1 C2 1.401(14) . ?
C1 C7 1.539(12) . ?
C2 C3 1.353(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(14) . ?
C3 C9 1.475(14) . ?
C4 C5 1.350(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(12) . ?
C5 C8 1.552(13) . ?
C6 H6 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
O1W Zn1 O1 100.8(2) . . ?
O1W Zn1 O1 100.8(2) . 2_675 ?
O1 Zn1 O1 158.4(4) . 2_675 ?
O1W Zn1 O2 100.4(2) . 3_577 ?
O1 Zn1 O2 88.0(3) . 3_577 ?
O1 Zn1 O2 88.2(3) 2_675 3_577 ?
O1W Zn1 O2 100.4(2) . 4_657 ?
O1 Zn1 O2 88.2(3) . 4_657 ?
O1 Zn1 O2 88.0(3) 2_675 4_657 ?
O2 Zn1 O2 159.2(4) 3_577 4_657 ?
O1W Zn1 Zn1 180.000(2) . 3_577 ?
O1 Zn1 Zn1 79.2(2) . 3_577 ?
O1 Zn1 Zn1 79.2(2) 2_675 3_577 ?
O2 Zn1 Zn1 79.6(2) 3_577 3_577 ?
O2 Zn1 Zn1 79.6(2) 4_657 3_577 ?
O5 Zn2 O4 120.1(4) 23_646 5 ?
O5 Zn2 O3 103.2(4) 23_646 . ?
O4 Zn2 O3 101.8(3) 5 . ?
O5 Zn2 O2W 113.3(5) 23_646 . ?
O4 Zn2 O2W 109.3(3) 5 . ?
O3 Zn2 O2W 107.6(3) . . ?
O5 Zn2 Zn2 132.9(3) 23_646 5 ?
O4 Zn2 Zn2 74.7(2) 5 5 ?
O3 Zn2 Zn2 117.7(2) . 5 ?
O2W Zn2 Zn2 34.63(15) . 5 ?
O5 Zn2 Zn2 116.7(3) 23_646 9 ?
O4 Zn2 Zn2 122.3(3) 5 9 ?
O3 Zn2 Zn2 73.4(2) . 9 ?
O2W Zn2 Zn2 34.63(15) . 9 ?
Zn2 Zn2 Zn2 60.0 5 9 ?
C7 O1 Zn1 126.9(6) . . ?
C7 O2 Zn1 125.2(6) . 3_577 ?
C8 O3 Zn2 130.6(7) . . ?
C8 O4 Zn2 132.7(7) . 9 ?
C9 O5 Zn2 116.3(8) . 18_665 ?
Zn2 O2W Zn2 110.7(3) 5 . ?
Zn2 O2W Zn2 110.7(3) 5 9 ?
Zn2 O2W Zn2 110.7(3) . 9 ?
C6 C1 C2 117.6(8) . . ?
C6 C1 C7 121.3(9) . . ?
C2 C1 C7 121.0(9) . . ?
C3 C2 C1 122.3(9) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 C9 119.8(9) . . ?
C4 C3 C9 121.5(9) . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(8) . . ?
C4 C5 C8 121.2(8) . . ?
C6 C5 C8 116.9(8) . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O2 C7 O1 127.9(8) . . ?
O2 C7 C1 117.9(10) . . ?
O1 C7 C1 114.1(9) . . ?
O4 C8 O3 125.8(9) . . ?
O4 C8 C5 118.5(8) . . ?
O3 C8 C5 115.7(8) . . ?
O6 C9 O5 119.3(11) . . ?
O6 C9 C3 122.1(12) . . ?
O5 C9 C3 118.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.095
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1060332'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 Cd N2 O7'
_chemical_formula_weight         452.73

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   10.099(2)
_cell_length_b                   14.363(3)
_cell_length_c                   12.975(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.69(3)
_cell_angle_gamma                90.00
_cell_volume                     1812.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15434
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3173
_reflns_number_gt                2834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0183P)²+1.8768P] 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         3173
_refine_ls_number_parameters     243
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.298
_refine_ls_shift/su_max          0.002
_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
C15 C 0.5847(5) 0.0826(4) 0.6900(5) 0.0807(19) Uani 1 1 d . . .
H15A H 0.6272 0.0937 0.6333 0.121 Uiso 1 1 calc R . .
H15B H 0.5851 0.0170 0.7044 0.121 Uiso 1 1 calc R . .
H15C H 0.6348 0.1149 0.7533 0.121 Uiso 1 1 calc R . .
O6 O 0.3037(3) 0.09868(19) 0.4316(2) 0.0385(7) Uani 1 1 d . . .
O4 O 0.4527(3) 0.44141(19) 0.1676(2) 0.0439(7) Uani 1 1 d . . .
O3 O 0.6004(3) 0.36318(19) 0.0969(2) 0.0391(7) Uani 1 1 d . . .
C8 C 0.5299(4) 0.3744(3) 0.1626(3) 0.0299(9) Uani 1 1 d . . .
O2 O 0.7812(3) 0.04277(19) 0.4428(2) 0.0437(8) Uani 1 1 d . . .
Cd1 Cd 1.09120(2) 0.066277(15) 0.439469(18) 0.01640(8) Uani 1 1 d . . .
O1 O 0.8952(2) 0.13801(18) 0.3620(2) 0.0348(6) Uani 1 1 d . . .
C3 C 0.6552(4) 0.2428(2) 0.2771(3) 0.0238(8) Uani 1 1 d . . .
C7 C 0.5444(4) 0.1480(2) 0.3802(3) 0.0235(8) Uani 1 1 d . . .
C2 C 0.6612(3) 0.1692(2) 0.3472(3) 0.0212(7) Uani 1 1 d . . .
C5 C 0.4226(4) 0.2751(3) 0.2778(3) 0.0300(9) Uani 1 1 d . . .
C4 C 0.5372(3) 0.2966(2) 0.2426(3) 0.0246(8) Uani 1 1 d . . .
C6 C 0.4252(3) 0.1993(3) 0.3449(3) 0.0261(8) Uani 1 1 d . . .
C1 C 0.7898(4) 0.1118(2) 0.3870(3) 0.0248(8) Uani 1 1 d . . .
C9 C 0.2962(4) 0.1697(3) 0.3741(3) 0.0368(10) Uani 1 1 d . . .
O5 O 0.1890(3) 0.2131(3) 0.3409(3) 0.0890(13) Uani 1 1 d U . .
N2 N 0.4411(4) 0.1168(3) 0.6574(3) 0.0612(11) Uani 1 1 d . . .
H2A H 0.3963 0.0890 0.5957 0.073 Uiso 1 1 calc R . .
H2B H 0.3989 0.1004 0.7076 0.073 Uiso 1 1 calc R . .
C14 C 0.4314(5) 0.2186(3) 0.6427(4) 0.0568(13) Uani 1 1 d . . .
H14A H 0.4691 0.2487 0.7103 0.085 Uiso 1 1 calc R . .
H14B H 0.3366 0.2361 0.6150 0.085 Uiso 1 1 calc R . .
H14C H 0.4820 0.2372 0.5933 0.085 Uiso 1 1 calc R . .
O7 O 0.8678(6) 0.4536(3) 0.3318(4) 0.1035(16) Uani 1 1 d . . .
N1 N 0.7702(8) 0.4491(5) 0.4640(5) 0.112(2) Uani 1 1 d . . .
C12 C 0.8620(9) 0.4210(5) 0.4234(8) 0.101(2) Uani 1 1 d . . .
C13 C 0.9670(8) 0.3502(5) 0.4823(6) 0.113(2) Uani 1 1 d U . .
H13A H 1.0210 0.3768 0.5482 0.169 Uiso 1 1 calc R . .
H13B H 1.0262 0.3333 0.4386 0.169 Uiso 1 1 calc R . .
H13C H 0.9204 0.2958 0.4975 0.169 Uiso 1 1 calc R . .
C10 C 0.6722(8) 0.5215(6) 0.4057(6) 0.125(3) Uani 1 1 d . . .
H10A H 0.6978 0.5404 0.3428 0.188 Uiso 1 1 calc R . .
H10B H 0.6748 0.5744 0.4514 0.188 Uiso 1 1 calc R . .
H10C H 0.5808 0.4962 0.3853 0.188 Uiso 1 1 calc R . .
C11 C 0.7510(12) 0.4100(8) 0.5639(7) 0.186(5) Uani 1 1 d . . .
H11A H 0.8369 0.3855 0.6065 0.279 Uiso 1 1 calc R . .
H11B H 0.6840 0.3610 0.5472 0.279 Uiso 1 1 calc R . .
H11C H 0.7197 0.4580 0.6032 0.279 Uiso 1 1 calc R . .
H1 H 0.344(4) 0.310(2) 0.255(3) 0.023(9) Uiso 1 1 d . . .
H2 H 0.543(4) 0.093(3) 0.427(3) 0.038(11) Uiso 1 1 d . . .
H3 H 0.730(3) 0.254(2) 0.253(3) 0.017(9) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 N2 1.480(6) . ?
O6 C9 1.254(5) . ?
O6 Cd1 2.225(3) 1_455 ?
O4 C8 1.252(5) . ?
O4 Cd1 2.238(2) 2_655 ?
O3 C8 1.260(5) . ?
O3 Cd1 2.259(2) 4_565 ?
C8 C4 1.513(5) . ?
O2 C1 1.245(4) . ?
O2 Cd1 2.320(3) 3_756 ?
Cd1 O1 2.217(2) . ?
Cd1 O6 2.225(3) 1_655 ?
Cd1 O4 2.238(2) 2_645 ?
Cd1 O3 2.259(2) 4_666 ?
Cd1 O2 2.320(2) 3_756 ?
Cd1 Cd1 3.3242(7) 3_756 ?
O1 C1 1.251(4) . ?
C3 C2 1.385(5) . ?
C3 C4 1.388(5) . ?
C7 C6 1.379(5) . ?
C7 C2 1.393(5) . ?
C2 C1 1.507(5) . ?
C5 C4 1.389(5) . ?
C5 C6 1.390(5) . ?
C6 C9 1.512(5) . ?
C9 O5 1.222(5) . ?
N2 C14 1.474(6) . ?
O7 C12 1.294(10) . ?
N1 C12 1.250(9) . ?
N1 C11 1.474(9) . ?
N1 C10 1.492(9) . ?
C12 C13 1.518(10) . ?

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
C9 O6 Cd1 107.1(2) . 1_455 ?
C8 O4 Cd1 127.3(3) . 2_655 ?
C8 O3 Cd1 131.4(2) . 4_565 ?
O4 C8 O3 127.4(3) . . ?
O4 C8 C4 116.6(3) . . ?
O3 C8 C4 116.0(3) . . ?
C1 O2 Cd1 143.8(3) . 3_756 ?
O1 Cd1 O6 129.49(10) . 1_655 ?
O1 Cd1 O4 95.05(11) . 2_645 ?
O6 Cd1 O4 99.85(10) 1_655 2_645 ?
O1 Cd1 O3 90.86(10) . 4_666 ?
O6 Cd1 O3 98.23(10) 1_655 4_666 ?
O4 Cd1 O3 150.83(11) 2_645 4_666 ?
O1 Cd1 O2 151.81(10) . 3_756 ?
O6 Cd1 O2 78.48(10) 1_655 3_756 ?
O4 Cd1 O2 81.32(12) 2_645 3_756 ?
O3 Cd1 O2 80.10(11) 4_666 3_756 ?
O1 Cd1 Cd1 86.54(7) . 3_756 ?
O6 Cd1 Cd1 143.71(7) 1_655 3_756 ?
O4 Cd1 Cd1 78.00(8) 2_645 3_756 ?
O3 Cd1 Cd1 73.88(8) 4_666 3_756 ?
O2 Cd1 Cd1 65.33(7) 3_756 3_756 ?
C1 O1 Cd1 117.4(2) . . ?
C2 C3 C4 121.2(3) . . ?
C6 C7 C2 121.2(3) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C7 C2 C1 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 C8 120.7(3) . . ?
C5 C4 C8 120.0(3) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 C9 120.1(3) . . ?
C5 C6 C9 120.3(3) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 116.4(3) . . ?
O1 C1 C2 117.5(3) . . ?
O5 C9 O6 122.0(4) . . ?
O5 C9 C6 120.6(4) . . ?
O6 C9 C6 117.4(3) . . ?
C14 N2 C15 113.1(4) . . ?
C12 N1 C11 122.4(10) . . ?
C12 N1 C10 118.5(8) . . ?
C11 N1 C10 119.0(8) . . ?
N1 C12 O7 119.5(8) . . ?
N1 C12 C13 120.1(9) . . ?
O7 C12 C13 120.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.073
