# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1840510'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 Cd N2 O9'
_chemical_formula_weight         610.79

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'
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'
O O 0.0106 0.0060 '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                   25.8426(10)
_cell_length_b                   12.5139(5)
_cell_length_c                   7.1398(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8950(10)
_cell_angle_gamma                90.00
_cell_volume                     2296.74(16)
_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    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.014
_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            5886
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2142
_reflns_number_gt                2089
_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)+(0.0333P)²+3.8759P] 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         2142
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.100414(15) 0.2500 0.02730(9) Uani 1 2 d S . .
O1 O 0.07357(6) 0.01351(13) 0.3243(3) 0.0446(4) Uani 1 1 d . . .
O2 O 0.03718(6) -0.12323(13) 0.4618(2) 0.0350(3) Uani 1 1 d . . .
O3 O 0.18637(6) -0.37747(13) 0.6181(3) 0.0372(4) Uani 1 1 d . . .
O4 O 0.26837(7) 0.01948(14) 0.2867(3) 0.0542(5) Uani 1 1 d . . .
O5 O 0.0000 0.3107(2) 0.7500 0.0591(8) Uani 1 2 d S . .
H5A H 0.0112(15) 0.268(3) 0.826(5) 0.071 Uiso 1 1 d . . .
N1 N 0.04627(7) 0.25438(15) 0.3576(3) 0.0335(4) Uani 1 1 d . . .
C1 C 0.07509(8) -0.07566(18) 0.4047(3) 0.0303(4) Uani 1 1 d . . .
C2 C 0.12791(8) -0.12875(18) 0.4310(3) 0.0288(4) Uani 1 1 d . . .
C3 C 0.13316(8) -0.23020(17) 0.5112(3) 0.0310(4) Uani 1 1 d . . .
H3 H 0.1042 -0.2660 0.5469 0.037 Uiso 1 1 calc R . .
C4 C 0.18167(8) -0.27694(16) 0.5370(3) 0.0295(4) Uani 1 1 d . . .
C5 C 0.22523(8) -0.22472(16) 0.4848(3) 0.0272(4) Uani 1 1 d . . .
C6 C 0.21995(8) -0.12352(18) 0.4038(3) 0.0300(4) Uani 1 1 d . . .
C7 C 0.17143(8) -0.07534(18) 0.3765(3) 0.0321(5) Uani 1 1 d . . .
H7 H 0.1679 -0.0078 0.3222 0.039 Uiso 1 1 calc R . .
C8 C 0.26713(9) -0.06844(19) 0.3522(3) 0.0360(5) Uani 1 1 d . . .
C9 C 0.09256(10) 0.2502(2) 0.4594(4) 0.0459(6) Uani 1 1 d . . .
H9 H 0.1061 0.1838 0.4965 0.055 Uiso 1 1 calc R . .
C10 C 0.12093(12) 0.3402(3) 0.5115(4) 0.0599(8) Uani 1 1 d . . .
H10 H 0.1530 0.3351 0.5830 0.072 Uiso 1 1 calc R . .
C11 C 0.10091(14) 0.4372(3) 0.4557(5) 0.0692(10) Uani 1 1 d . . .
H11 H 0.1196 0.4992 0.4878 0.083 Uiso 1 1 calc R . .
C12 C 0.05322(13) 0.4435(2) 0.3521(5) 0.0565(7) Uani 1 1 d . . .
H12 H 0.0393 0.5095 0.3139 0.068 Uiso 1 1 calc R . .
C13 C 0.02605(9) 0.34968(18) 0.3053(3) 0.0357(5) 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
Cd1 O1 2.2072(15) 2 ?
Cd1 O1 2.2072(15) . ?
Cd1 N1 2.3543(18) . ?
Cd1 N1 2.3543(18) 2 ?
Cd1 O2 2.3759(16) 5_556 ?
Cd1 O2 2.3759(16) 6 ?
O1 C1 1.254(3) . ?
O2 C1 1.250(3) . ?
O2 Cd1 2.3759(16) 5_556 ?
O3 C8 1.377(3) 7_546 ?
O3 C4 1.385(3) . ?
O4 C8 1.197(3) . ?
O5 H5A 0.79(3) . ?
N1 C9 1.336(3) . ?
N1 C13 1.340(3) . ?
C1 C2 1.513(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C5 C6 1.393(3) . ?
C5 C5 1.424(4) 7_546 ?
C6 C7 1.387(3) . ?
C6 C8 1.480(3) . ?
C7 H7 0.9300 . ?
C8 O3 1.377(3) 7_546 ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9300 . ?
C13 C13 1.490(5) 2 ?

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
O1 Cd1 O1 120.96(9) 2 . ?
O1 Cd1 N1 151.36(7) 2 . ?
O1 Cd1 N1 85.92(7) . . ?
O1 Cd1 N1 85.92(7) 2 2 ?
O1 Cd1 N1 151.36(7) . 2 ?
N1 Cd1 N1 70.16(9) . 2 ?
O1 Cd1 O2 81.50(6) 2 5_556 ?
O1 Cd1 O2 105.44(6) . 5_556 ?
N1 Cd1 O2 81.73(6) . 5_556 ?
N1 Cd1 O2 86.97(6) 2 5_556 ?
O1 Cd1 O2 105.44(6) 2 6 ?
O1 Cd1 O2 81.50(6) . 6 ?
N1 Cd1 O2 86.97(6) . 6 ?
N1 Cd1 O2 81.73(6) 2 6 ?
O2 Cd1 O2 166.20(8) 5_556 6 ?
C1 O1 Cd1 122.28(14) . . ?
C1 O2 Cd1 128.71(15) . 5_556 ?
C8 O3 C4 123.27(17) 7_546 . ?
C9 N1 C13 119.2(2) . . ?
C9 N1 Cd1 122.83(17) . . ?
C13 N1 Cd1 117.86(15) . . ?
O2 C1 O1 125.8(2) . . ?
O2 C1 C2 118.6(2) . . ?
O1 C1 C2 115.66(19) . . ?
C3 C2 C7 120.19(19) . . ?
C3 C2 C1 119.98(19) . . ?
C7 C2 C1 119.8(2) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.10(19) . . ?
C3 C4 O3 118.74(19) . . ?
C5 C4 O3 120.15(18) . . ?
C4 C5 C6 119.52(19) . . ?
C4 C5 C5 119.4(2) . 7_546 ?
C6 C5 C5 121.0(2) . 7_546 ?
C7 C6 C5 120.2(2) . . ?
C7 C6 C8 121.2(2) . . ?
C5 C6 C8 118.59(19) . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O4 C8 O3 117.0(2) . 7_546 ?
O4 C8 C6 125.5(2) . . ?
O3 C8 C6 117.47(19) 7_546 . ?
N1 C9 C10 122.6(3) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N1 C13 C12 120.8(3) . . ?
N1 C13 C13 116.94(13) . 2 ?
C12 C13 C13 122.26(19) . 2 ?

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
O1 Cd1 O1 C1 -31.57(17) 2 . . . ?
N1 Cd1 O1 C1 137.93(19) . . . . ?
N1 Cd1 O1 C1 170.71(16) 2 . . . ?
O2 Cd1 O1 C1 57.7(2) 5_556 . . . ?
O2 Cd1 O1 C1 -134.53(19) 6 . . . ?
O1 Cd1 N1 C9 146.82(19) 2 . . . ?
O1 Cd1 N1 C9 -14.15(19) . . . . ?
N1 Cd1 N1 C9 -178.1(2) 2 . . . ?
O2 Cd1 N1 C9 92.12(19) 5_556 . . . ?
O2 Cd1 N1 C9 -95.83(19) 6 . . . ?
O1 Cd1 N1 C13 -36.6(2) 2 . . . ?
O1 Cd1 N1 C13 162.39(17) . . . . ?
N1 Cd1 N1 C13 -1.59(12) 2 . . . ?
O2 Cd1 N1 C13 -91.34(16) 5_556 . . . ?
O2 Cd1 N1 C13 80.71(16) 6 . . . ?
Cd1 O2 C1 O1 -83.5(3) 5_556 . . . ?
Cd1 O2 C1 C2 97.3(2) 5_556 . . . ?
Cd1 O1 C1 O2 -4.2(3) . . . . ?
Cd1 O1 C1 C2 175.05(14) . . . . ?
O2 C1 C2 C3 2.3(3) . . . . ?
O1 C1 C2 C3 -177.1(2) . . . . ?
O2 C1 C2 C7 -177.0(2) . . . . ?
O1 C1 C2 C7 3.6(3) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 O3 179.54(19) . . . . ?
C8 O3 C4 C3 179.1(2) 7_546 . . . ?
C8 O3 C4 C5 -1.4(3) 7_546 . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
O3 C4 C5 C6 -179.8(2) . . . . ?
C3 C4 C5 C5 179.5(2) . . . 7_546 ?
O3 C4 C5 C5 0.0(4) . . . 7_546 ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C5 C6 C7 -179.6(2) 7_546 . . . ?
C4 C5 C6 C8 178.9(2) . . . . ?
C5 C5 C6 C8 -0.9(4) 7_546 . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C8 C6 C7 C2 -178.5(2) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C1 C2 C7 C6 178.9(2) . . . . ?
C7 C6 C8 O4 0.8(4) . . . . ?
C5 C6 C8 O4 -177.9(3) . . . . ?
C7 C6 C8 O3 -179.2(2) . . . 7_546 ?
C5 C6 C8 O3 2.1(3) . . . 7_546 ?
C13 N1 C9 C10 -0.8(4) . . . . ?
Cd1 N1 C9 C10 175.7(2) . . . . ?
N1 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C9 N1 C13 C12 1.5(3) . . . . ?
Cd1 N1 C13 C12 -175.16(19) . . . . ?
C9 N1 C13 C13 -179.0(2) . . . 2 ?
Cd1 N1 C13 C13 4.3(3) . . . 2 ?
C11 C12 C13 N1 -1.0(4) . . . . ?
C11 C12 C13 C13 179.5(3) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1840512'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 Cu2 N6 O13'
_chemical_formula_weight         873.68

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5425(11)
_cell_length_b                   9.9857(12)
_cell_length_c                   20.978(2)
_cell_angle_alpha                88.645(2)
_cell_angle_beta                 83.015(2)
_cell_angle_gamma                64.759(2)
_cell_volume                     1793.8(3)
_cell_formula_units_Z            2
_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    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    1.263
_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            9504
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6614
_reflns_number_gt                4533
_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)+(0.0983P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6614
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Cu1 Cu 1.18604(6) 0.20011(7) 0.39914(3) 0.03284(19) Uani 1 1 d . . .
Cu2 Cu 0.65643(7) 0.93753(8) 0.13840(3) 0.0396(2) Uani 1 1 d . . .
O1 O 1.0581(4) 0.3990(4) 0.32953(19) 0.0460(10) Uani 1 1 d . . .
O2 O 0.9583(4) 0.2910(4) 0.40251(16) 0.0392(9) Uani 1 1 d . . .
O3 O 0.3759(5) 0.5522(6) 0.45477(18) 0.0669(13) Uani 1 1 d . . .
O4 O 0.2686(4) 0.5480(5) 0.3703(2) 0.0595(12) Uani 1 1 d . . .
O5 O 0.6024(5) 0.8459(5) 0.2139(2) 0.0596(11) Uani 1 1 d . A .
O6 O 0.5989(11) 0.6830(12) 0.1537(5) 0.0590(17) Uiso 0.50 1 d P A 1
O6A O 0.6539(11) 0.6482(12) 0.1462(5) 0.0590(17) Uiso 0.50 1 d P A 2
O7 O 0.4905(5) 0.3887(5) 0.2352(2) 0.0742(14) Uani 1 1 d . . .
O8 O 0.4279(6) 0.4490(6) 0.1406(3) 0.0927(18) Uani 1 1 d . . .
O9 O -0.1198(4) 0.8188(4) 0.14584(18) 0.0456(9) Uani 1 1 d . . .
O10 O -0.1835(4) 1.0294(5) 0.1973(2) 0.0565(11) Uani 1 1 d . . .
O11 O 0.2910(5) 0.8761(4) 0.38950(17) 0.0503(10) Uani 1 1 d . . .
O12 O 0.2128(4) 1.0692(4) 0.32535(16) 0.0398(8) Uani 1 1 d . . .
O13 O 0.8066(13) 0.3047(13) 0.1292(5) 0.095(3) Uiso 0.50 1 d P . .
O14 O 0.833(3) 0.367(3) 0.0019(10) 0.092(7) Uiso 0.25 1 d P . .
O15 O 0.920(3) 0.583(3) 0.0460(12) 0.102(7) Uiso 0.25 1 d P . .
N1 N 0.3750(5) 0.5513(5) 0.3967(2) 0.0397(11) Uani 1 1 d . . .
N2 N 0.4138(6) 0.4764(6) 0.1982(3) 0.0564(14) Uani 1 1 d . . .
N3 N 1.4046(4) 0.1700(4) 0.39666(19) 0.0332(9) Uani 1 1 d . . .
N4 N 1.1859(5) 0.2300(5) 0.4924(2) 0.0367(10) Uani 1 1 d . . .
N5 N 0.4431(5) 1.0900(5) 0.1353(2) 0.0435(11) Uani 1 1 d . . .
N6 N 0.6865(5) 1.0109(6) 0.0513(2) 0.0471(12) Uani 1 1 d . . .
C1 C 0.9466(6) 0.3831(5) 0.3575(2) 0.0349(11) Uani 1 1 d . . .
C2 C 0.7855(5) 0.4702(5) 0.3390(2) 0.0316(11) Uani 1 1 d . . .
C3 C 0.6525(5) 0.4800(5) 0.3769(2) 0.0321(11) Uani 1 1 d . . .
H3A H 0.6600 0.4360 0.4166 0.038 Uiso 1 1 calc R . .
C4 C 0.5095(5) 0.5545(5) 0.3558(2) 0.0300(11) Uani 1 1 d . . .
C5 C 0.4899(5) 0.6261(5) 0.2974(2) 0.0286(10) Uani 1 1 d . . .
C6 C 0.6230(5) 0.6267(5) 0.2621(2) 0.0328(11) Uani 1 1 d . A .
C7 C 0.7687(6) 0.5474(6) 0.2817(2) 0.0365(12) Uani 1 1 d . . .
H7 H 0.8568 0.5453 0.2565 0.044 Uiso 1 1 calc R . .
C8 C 0.6136(6) 0.7182(7) 0.2033(3) 0.0437(14) Uani 1 1 d . . .
C9 C 0.3365(5) 0.6988(5) 0.2697(2) 0.0294(10) Uani 1 1 d . . .
C10 C 0.3025(6) 0.6261(5) 0.2223(2) 0.0364(12) Uani 1 1 d . . .
C11 C 0.1665(5) 0.6881(6) 0.1933(2) 0.0362(12) Uani 1 1 d . . .
H11 H 0.1477 0.6349 0.1623 0.043 Uiso 1 1 calc R . .
C12 C 0.0604(5) 0.8300(6) 0.2116(2) 0.0307(11) Uani 1 1 d . . .
C13 C 0.0924(5) 0.9087(5) 0.2567(2) 0.0306(11) Uani 1 1 d . . .
H13 H 0.0221 1.0062 0.2674 0.037 Uiso 1 1 calc R . .
C14 C 0.2289(5) 0.8442(5) 0.2867(2) 0.0271(10) Uani 1 1 d . . .
C15 C -0.0921(6) 0.9011(6) 0.1830(2) 0.0377(12) Uani 1 1 d . . .
C16 C 0.2482(5) 0.9349(6) 0.3386(2) 0.0314(11) Uani 1 1 d . . .
C17 C 1.5057(6) 0.1516(6) 0.3439(3) 0.0431(13) Uani 1 1 d . . .
H17 H 1.4745 0.1464 0.3040 0.052 Uiso 1 1 calc R . .
C18 C 1.6534(6) 0.1401(7) 0.3461(3) 0.0492(14) Uani 1 1 d . . .
H18 H 1.7205 0.1297 0.3086 0.059 Uiso 1 1 calc R . .
C19 C 1.6997(6) 0.1441(6) 0.4047(3) 0.0482(15) Uani 1 1 d . . .
H19 H 1.8001 0.1347 0.4072 0.058 Uiso 1 1 calc R . .
C20 C 1.5997(6) 0.1620(6) 0.4598(3) 0.0420(13) Uani 1 1 d . . .
H20 H 1.6312 0.1644 0.4998 0.050 Uiso 1 1 calc R . .
C21 C 1.4495(6) 0.1765(5) 0.4545(2) 0.0322(11) Uani 1 1 d . . .
C22 C 1.3289(5) 0.2003(5) 0.5095(2) 0.0322(11) Uani 1 1 d . . .
C23 C 1.3550(7) 0.1892(6) 0.5730(3) 0.0424(13) Uani 1 1 d . . .
H23 H 1.4537 0.1680 0.5839 0.051 Uiso 1 1 calc R . .
C24 C 1.2322(7) 0.2099(6) 0.6204(3) 0.0485(14) Uani 1 1 d . . .
H24 H 1.2478 0.1997 0.6635 0.058 Uiso 1 1 calc R . .
C25 C 1.0867(7) 0.2460(7) 0.6023(3) 0.0544(16) Uani 1 1 d . . .
H25 H 1.0018 0.2643 0.6334 0.065 Uiso 1 1 calc R . .
C26 C 1.0676(6) 0.2548(6) 0.5385(3) 0.0461(14) Uani 1 1 d . . .
H26 H 0.9689 0.2789 0.5269 0.055 Uiso 1 1 calc R . .
C27 C 0.3236(7) 1.1256(8) 0.1831(3) 0.0567(17) Uani 1 1 d . . .
H27 H 0.3397 1.0725 0.2207 0.068 Uiso 1 1 calc R . .
C28 C 0.1798(8) 1.2374(9) 0.1778(4) 0.079(2) Uani 1 1 d . . .
H28 H 0.0982 1.2589 0.2108 0.095 Uiso 1 1 calc R . .
C29 C 0.1581(9) 1.3169(9) 0.1232(4) 0.085(2) Uani 1 1 d . . .
H29 H 0.0613 1.3945 0.1194 0.102 Uiso 1 1 calc R . .
C30 C 0.2766(8) 1.2841(8) 0.0741(4) 0.072(2) Uani 1 1 d . . .
H30 H 0.2612 1.3380 0.0368 0.086 Uiso 1 1 calc R . .
C31 C 0.4198(7) 1.1692(7) 0.0810(3) 0.0492(15) Uani 1 1 d . . .
C32 C 0.5582(7) 1.1218(7) 0.0335(3) 0.0487(15) Uani 1 1 d . . .
C33 C 0.5603(9) 1.1819(9) -0.0273(3) 0.074(2) Uani 1 1 d . . .
H33 H 0.4711 1.2585 -0.0396 0.089 Uiso 1 1 calc R . .
C34 C 0.6959(11) 1.1259(12) -0.0683(4) 0.093(3) Uani 1 1 d . . .
H34 H 0.6989 1.1638 -0.1091 0.112 Uiso 1 1 calc R . .
C35 C 0.8304(9) 1.0120(11) -0.0495(3) 0.079(2) Uani 1 1 d . . .
H35 H 0.9238 0.9744 -0.0768 0.095 Uiso 1 1 calc R . .
C36 C 0.8199(7) 0.9571(9) 0.0109(3) 0.0601(18) Uani 1 1 d . . .
H36 H 0.9079 0.8805 0.0240 0.072 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.958(3) . ?
Cu1 N3 1.970(4) . ?
Cu1 O12 1.971(3) 1_645 ?
Cu1 N4 1.985(4) . ?
Cu1 O1 2.407(3) . ?
Cu1 C1 2.484(5) . ?
Cu2 O5 1.936(4) . ?
Cu2 N5 1.962(4) . ?
Cu2 O9 1.975(3) 1_655 ?
Cu2 N6 1.986(4) . ?
O1 C1 1.220(6) . ?
O2 C1 1.283(6) . ?
O3 N1 1.220(5) . ?
O4 N1 1.227(5) . ?
O5 C8 1.257(7) . ?
O6 C8 1.149(12) . ?
O6A C8 1.331(12) . ?
O7 N2 1.210(6) . ?
O8 N2 1.223(7) . ?
O9 C15 1.272(6) . ?
O9 Cu2 1.975(3) 1_455 ?
O10 C15 1.222(7) . ?
O11 C16 1.234(6) . ?
O12 C16 1.268(6) . ?
O12 Cu1 1.971(3) 1_465 ?
N1 C4 1.466(6) . ?
N2 C10 1.473(7) . ?
N3 C17 1.338(7) . ?
N3 C21 1.347(6) . ?
N4 C26 1.333(7) . ?
N4 C22 1.360(6) . ?
N5 C27 1.352(7) . ?
N5 C31 1.358(6) . ?
N6 C32 1.342(7) . ?
N6 C36 1.343(7) . ?
C1 C2 1.503(6) . ?
C2 C3 1.379(7) . ?
C2 C7 1.401(7) . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(6) . ?
C5 C6 1.392(6) . ?
C5 C9 1.513(6) . ?
C6 C7 1.384(6) . ?
C6 C8 1.506(7) . ?
C7 H7 0.9300 . ?
C9 C10 1.390(7) . ?
C9 C14 1.398(7) . ?
C10 C11 1.388(6) . ?
C11 C12 1.375(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(7) . ?
C12 C15 1.514(6) . ?
C13 C14 1.403(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.510(7) . ?
C17 C18 1.372(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.472(7) . ?
C22 C23 1.378(7) . ?
C23 C24 1.388(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.366(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.459(8) . ?
C32 C33 1.399(8) . ?
C33 C34 1.363(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(8) . ?
C35 H35 0.9300 . ?
C36 H36 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
O2 Cu1 N3 163.15(16) . . ?
O2 Cu1 O12 92.45(15) . 1_645 ?
N3 Cu1 O12 98.45(16) . 1_645 ?
O2 Cu1 N4 95.00(15) . . ?
N3 Cu1 N4 81.88(17) . . ?
O12 Cu1 N4 150.19(17) 1_645 . ?
O2 Cu1 O1 59.58(13) . . ?
N3 Cu1 O1 108.42(14) . . ?
O12 Cu1 O1 85.09(14) 1_645 . ?
N4 Cu1 O1 123.34(16) . . ?
O2 Cu1 C1 30.77(15) . . ?
N3 Cu1 C1 136.55(17) . . ?
O12 Cu1 C1 87.49(15) 1_645 . ?
N4 Cu1 C1 112.86(17) . . ?
O1 Cu1 C1 28.84(14) . . ?
O5 Cu2 N5 94.78(18) . . ?
O5 Cu2 O9 89.83(17) . 1_655 ?
N5 Cu2 O9 168.18(18) . 1_655 ?
O5 Cu2 N6 167.15(19) . . ?
N5 Cu2 N6 81.39(19) . . ?
O9 Cu2 N6 96.33(17) 1_655 . ?
C1 O1 Cu1 79.1(3) . . ?
C1 O2 Cu1 97.9(3) . . ?
C8 O5 Cu2 114.0(4) . . ?
C15 O9 Cu2 101.8(3) . 1_455 ?
C16 O12 Cu1 115.1(3) . 1_465 ?
O3 N1 O4 124.1(5) . . ?
O3 N1 C4 118.0(4) . . ?
O4 N1 C4 117.9(4) . . ?
O7 N2 O8 123.1(6) . . ?
O7 N2 C10 119.2(5) . . ?
O8 N2 C10 117.7(5) . . ?
C17 N3 C21 119.0(4) . . ?
C17 N3 Cu1 126.2(3) . . ?
C21 N3 Cu1 114.7(3) . . ?
C26 N4 C22 118.8(4) . . ?
C26 N4 Cu1 126.5(4) . . ?
C22 N4 Cu1 114.0(3) . . ?
C27 N5 C31 118.9(5) . . ?
C27 N5 Cu2 125.6(4) . . ?
C31 N5 Cu2 115.4(4) . . ?
C32 N6 C36 120.1(5) . . ?
C32 N6 Cu2 114.4(4) . . ?
C36 N6 Cu2 125.5(4) . . ?
O1 C1 O2 123.3(4) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 116.1(4) . . ?
O1 C1 Cu1 72.1(3) . . ?
O2 C1 Cu1 51.3(2) . . ?
C2 C1 Cu1 166.5(4) . . ?
C3 C2 C7 118.4(4) . . ?
C3 C2 C1 122.7(4) . . ?
C7 C2 C1 118.9(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 122.8(4) . . ?
C3 C4 N1 116.7(4) . . ?
C5 C4 N1 120.4(4) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C9 118.5(4) . . ?
C4 C5 C9 124.7(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 C8 117.6(4) . . ?
C5 C6 C8 121.7(4) . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O6 C8 O5 121.2(7) . . ?
O6 C8 O6A 21.6(7) . . ?
O5 C8 O6A 125.6(7) . . ?
O6 C8 C6 123.5(8) . . ?
O5 C8 C6 114.7(5) . . ?
O6A C8 C6 117.7(7) . . ?
C10 C9 C14 117.2(4) . . ?
C10 C9 C5 120.6(4) . . ?
C14 C9 C5 122.0(4) . . ?
C11 C10 C9 123.6(5) . . ?
C11 C10 N2 115.2(4) . . ?
C9 C10 N2 121.1(4) . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 C15 120.5(4) . . ?
C13 C12 C15 119.6(5) . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 119.5(4) . . ?
C9 C14 C16 123.0(4) . . ?
C13 C14 C16 117.4(4) . . ?
O10 C15 O9 123.2(4) . . ?
O10 C15 C12 120.4(5) . . ?
O9 C15 C12 116.4(5) . . ?
O11 C16 O12 126.2(5) . . ?
O11 C16 C14 119.0(4) . . ?
O12 C16 C14 114.8(4) . . ?
N3 C17 C18 122.6(5) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.4(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.5(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N3 C21 C20 120.9(5) . . ?
N3 C21 C22 114.9(4) . . ?
C20 C21 C22 124.2(5) . . ?
N4 C22 C23 121.4(5) . . ?
N4 C22 C21 113.8(4) . . ?
C23 C22 C21 124.8(4) . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 118.6(5) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N4 C26 C25 122.2(5) . . ?
N4 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N5 C27 C28 121.8(6) . . ?
N5 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 118.7(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N5 C31 C30 121.0(6) . . ?
N5 C31 C32 113.7(5) . . ?
C30 C31 C32 125.4(5) . . ?
N6 C32 C33 120.9(6) . . ?
N6 C32 C31 115.1(5) . . ?
C33 C32 C31 124.0(6) . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 117.8(7) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
N6 C36 C35 122.0(6) . . ?
N6 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C1 -2.0(3) . . . . ?
N3 Cu1 O1 C1 -169.0(3) . . . . ?
O12 Cu1 O1 C1 93.7(3) 1_645 . . . ?
N4 Cu1 O1 C1 -76.7(3) . . . . ?
N3 Cu1 O2 C1 49.5(7) . . . . ?
O12 Cu1 O2 C1 -80.9(3) 1_645 . . . ?
N4 Cu1 O2 C1 128.0(3) . . . . ?
O1 Cu1 O2 C1 1.9(3) . . . . ?
N5 Cu2 O5 C8 111.9(4) . . . . ?
O9 Cu2 O5 C8 -79.0(4) 1_655 . . . ?
N6 Cu2 O5 C8 39.9(10) . . . . ?
O2 Cu1 N3 C17 -93.6(7) . . . . ?
O12 Cu1 N3 C17 36.2(4) 1_645 . . . ?
N4 Cu1 N3 C17 -173.9(5) . . . . ?
O1 Cu1 N3 C17 -51.4(5) . . . . ?
C1 Cu1 N3 C17 -59.1(5) . . . . ?
O2 Cu1 N3 C21 83.0(6) . . . . ?
O12 Cu1 N3 C21 -147.2(3) 1_645 . . . ?
N4 Cu1 N3 C21 2.7(3) . . . . ?
O1 Cu1 N3 C21 125.2(3) . . . . ?
C1 Cu1 N3 C21 117.5(3) . . . . ?
O2 Cu1 N4 C26 19.6(5) . . . . ?
N3 Cu1 N4 C26 -177.1(5) . . . . ?
O12 Cu1 N4 C26 -84.2(5) 1_645 . . . ?
O1 Cu1 N4 C26 76.2(5) . . . . ?
C1 Cu1 N4 C26 45.6(5) . . . . ?
O2 Cu1 N4 C22 -170.3(3) . . . . ?
N3 Cu1 N4 C22 -7.0(3) . . . . ?
O12 Cu1 N4 C22 85.8(5) 1_645 . . . ?
O1 Cu1 N4 C22 -113.7(3) . . . . ?
C1 Cu1 N4 C22 -144.4(3) . . . . ?
O5 Cu2 N5 C27 14.1(5) . . . . ?
O9 Cu2 N5 C27 -98.6(9) 1_655 . . . ?
N6 Cu2 N5 C27 -178.3(5) . . . . ?
O5 Cu2 N5 C31 -169.2(4) . . . . ?
O9 Cu2 N5 C31 78.1(9) 1_655 . . . ?
N6 Cu2 N5 C31 -1.6(4) . . . . ?
O5 Cu2 N6 C32 74.2(10) . . . . ?
N5 Cu2 N6 C32 0.8(4) . . . . ?
O9 Cu2 N6 C32 -167.5(4) 1_655 . . . ?
O5 Cu2 N6 C36 -104.5(9) . . . . ?
N5 Cu2 N6 C36 -178.0(5) . . . . ?
O9 Cu2 N6 C36 13.7(5) 1_655 . . . ?
Cu1 O1 C1 O2 3.2(5) . . . . ?
Cu1 O1 C1 C2 -175.0(5) . . . . ?
Cu1 O2 C1 O1 -3.9(6) . . . . ?
Cu1 O2 C1 C2 174.4(4) . . . . ?
O2 Cu1 C1 O1 176.6(5) . . . . ?
N3 Cu1 C1 O1 15.3(4) . . . . ?
O12 Cu1 C1 O1 -84.4(3) 1_645 . . . ?
N4 Cu1 C1 O1 118.1(3) . . . . ?
N3 Cu1 C1 O2 -161.3(3) . . . . ?
O12 Cu1 C1 O2 99.1(3) 1_645 . . . ?
N4 Cu1 C1 O2 -58.5(3) . . . . ?
O1 Cu1 C1 O2 -176.6(5) . . . . ?
O2 Cu1 C1 C2 -22.1(14) . . . . ?
N3 Cu1 C1 C2 176.6(15) . . . . ?
O12 Cu1 C1 C2 77.0(16) 1_645 . . . ?
N4 Cu1 C1 C2 -80.5(16) . . . . ?
O1 Cu1 C1 C2 161.4(17) . . . . ?
O1 C1 C2 C3 -166.2(5) . . . . ?
O2 C1 C2 C3 15.4(7) . . . . ?
Cu1 C1 C2 C3 34.5(18) . . . . ?
O1 C1 C2 C7 12.3(7) . . . . ?
O2 C1 C2 C7 -166.0(5) . . . . ?
Cu1 C1 C2 C7 -147.0(14) . . . . ?
C7 C2 C3 C4 4.9(7) . . . . ?
C1 C2 C3 C4 -176.6(5) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C2 C3 C4 N1 175.8(4) . . . . ?
O3 N1 C4 C3 35.1(7) . . . . ?
O4 N1 C4 C3 -144.9(5) . . . . ?
O3 N1 C4 C5 -147.3(5) . . . . ?
O4 N1 C4 C5 32.6(7) . . . . ?
C3 C4 C5 C6 -3.8(7) . . . . ?
N1 C4 C5 C6 178.8(4) . . . . ?
C3 C4 C5 C9 174.7(5) . . . . ?
N1 C4 C5 C9 -2.8(7) . . . . ?
C4 C5 C6 C7 6.0(7) . . . . ?
C9 C5 C6 C7 -172.5(5) . . . . ?
C4 C5 C6 C8 -171.2(5) . . . . ?
C9 C5 C6 C8 10.3(7) . . . . ?
C5 C6 C7 C2 -3.0(8) . . . . ?
C8 C6 C7 C2 174.4(5) . . . . ?
C3 C2 C7 C6 -2.6(8) . . . . ?
C1 C2 C7 C6 178.8(5) . . . . ?
Cu2 O5 C8 O6 -27.3(9) . . . . ?
Cu2 O5 C8 O6A -1.9(8) . . . . ?
Cu2 O5 C8 C6 161.4(3) . . . . ?
C7 C6 C8 O6 103.1(8) . . . . ?
C5 C6 C8 O6 -79.6(9) . . . . ?
C7 C6 C8 O5 -85.8(6) . . . . ?
C5 C6 C8 O5 91.5(6) . . . . ?
C7 C6 C8 O6A 78.9(8) . . . . ?
C5 C6 C8 O6A -103.9(7) . . . . ?
C6 C5 C9 C10 78.7(6) . . . . ?
C4 C5 C9 C10 -99.7(6) . . . . ?
C6 C5 C9 C14 -96.4(6) . . . . ?
C4 C5 C9 C14 85.1(6) . . . . ?
C14 C9 C10 C11 -2.4(8) . . . . ?
C5 C9 C10 C11 -177.7(5) . . . . ?
C14 C9 C10 N2 175.9(5) . . . . ?
C5 C9 C10 N2 0.5(8) . . . . ?
O7 N2 C10 C11 -145.3(6) . . . . ?
O8 N2 C10 C11 37.4(8) . . . . ?
O7 N2 C10 C9 36.3(8) . . . . ?
O8 N2 C10 C9 -141.0(6) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
N2 C10 C11 C12 -177.3(5) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C10 C11 C12 C15 -178.0(5) . . . . ?
C11 C12 C13 C14 -2.9(7) . . . . ?
C15 C12 C13 C14 176.8(4) . . . . ?
C10 C9 C14 C13 1.1(7) . . . . ?
C5 C9 C14 C13 176.4(4) . . . . ?
C10 C9 C14 C16 178.2(4) . . . . ?
C5 C9 C14 C16 -6.5(7) . . . . ?
C12 C13 C14 C9 1.5(7) . . . . ?
C12 C13 C14 C16 -175.8(4) . . . . ?
Cu2 O9 C15 O10 -11.2(6) 1_455 . . . ?
Cu2 O9 C15 C12 166.7(3) 1_455 . . . ?
C11 C12 C15 O10 -176.9(5) . . . . ?
C13 C12 C15 O10 3.4(7) . . . . ?
C11 C12 C15 O9 5.1(7) . . . . ?
C13 C12 C15 O9 -174.5(4) . . . . ?
Cu1 O12 C16 O11 -12.4(6) 1_465 . . . ?
Cu1 O12 C16 C14 165.3(3) 1_465 . . . ?
C9 C14 C16 O11 -43.3(7) . . . . ?
C13 C14 C16 O11 133.8(5) . . . . ?
C9 C14 C16 O12 138.8(4) . . . . ?
C13 C14 C16 O12 -44.1(6) . . . . ?
C21 N3 C17 C18 -0.5(8) . . . . ?
Cu1 N3 C17 C18 176.0(4) . . . . ?
N3 C17 C18 C19 1.6(9) . . . . ?
C17 C18 C19 C20 -1.2(9) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C17 N3 C21 C20 -1.0(7) . . . . ?
Cu1 N3 C21 C20 -177.9(4) . . . . ?
C17 N3 C21 C22 178.7(4) . . . . ?
Cu1 N3 C21 C22 1.8(5) . . . . ?
C19 C20 C21 N3 1.4(7) . . . . ?
C19 C20 C21 C22 -178.3(5) . . . . ?
C26 N4 C22 C23 2.8(7) . . . . ?
Cu1 N4 C22 C23 -168.1(4) . . . . ?
C26 N4 C22 C21 -179.4(5) . . . . ?
Cu1 N4 C22 C21 9.7(5) . . . . ?
N3 C21 C22 N4 -7.7(6) . . . . ?
C20 C21 C22 N4 172.0(5) . . . . ?
N3 C21 C22 C23 170.1(5) . . . . ?
C20 C21 C22 C23 -10.2(8) . . . . ?
N4 C22 C23 C24 -0.5(7) . . . . ?
C21 C22 C23 C24 -178.1(5) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C23 C24 C25 C26 2.6(9) . . . . ?
C22 N4 C26 C25 -2.5(8) . . . . ?
Cu1 N4 C26 C25 167.2(5) . . . . ?
C24 C25 C26 N4 -0.2(9) . . . . ?
C31 N5 C27 C28 0.9(10) . . . . ?
Cu2 N5 C27 C28 177.5(6) . . . . ?
N5 C27 C28 C29 -1.4(12) . . . . ?
C27 C28 C29 C30 1.2(13) . . . . ?
C28 C29 C30 C31 -0.5(13) . . . . ?
C27 N5 C31 C30 -0.2(9) . . . . ?
Cu2 N5 C31 C30 -177.1(5) . . . . ?
C27 N5 C31 C32 179.0(5) . . . . ?
Cu2 N5 C31 C32 2.1(6) . . . . ?
C29 C30 C31 N5 0.0(11) . . . . ?
C29 C30 C31 C32 -179.1(7) . . . . ?
C36 N6 C32 C33 0.8(9) . . . . ?
Cu2 N6 C32 C33 -178.1(5) . . . . ?
C36 N6 C32 C31 179.0(5) . . . . ?
Cu2 N6 C32 C31 0.1(7) . . . . ?
N5 C31 C32 N6 -1.4(8) . . . . ?
C30 C31 C32 N6 177.7(6) . . . . ?
N5 C31 C32 C33 176.7(6) . . . . ?
C30 C31 C32 C33 -4.2(10) . . . . ?
N6 C32 C33 C34 -0.3(10) . . . . ?
C31 C32 C33 C34 -178.3(7) . . . . ?
C32 C33 C34 C35 -0.7(12) . . . . ?
C33 C34 C35 C36 1.2(12) . . . . ?
C32 N6 C36 C35 -0.2(10) . . . . ?
Cu2 N6 C36 C35 178.5(5) . . . . ?
C34 C35 C36 N6 -0.7(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1840511'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 Cd2 N6 O14'
_chemical_formula_weight         1037.45

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           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.140(4)
_cell_length_b                   12.715(4)
_cell_length_c                   13.939(4)
_cell_angle_alpha                110.148(4)
_cell_angle_beta                 112.543(4)
_cell_angle_gamma                92.070(4)
_cell_volume                     1830.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(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    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            9667
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6750
_reflns_number_gt                5556
_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)+(0.0499P)²+0.1536P] 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         6750
_refine_ls_number_parameters     575
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.61688(2) 0.76403(2) 0.84269(2) 0.03135(9) Uani 1 1 d . . .
Cd2 Cd 0.76824(2) 0.92696(2) 0.63075(2) 0.03049(9) Uani 1 1 d . . .
O1 O 0.7546(2) 0.8491(2) 0.8009(2) 0.0341(6) Uani 1 1 d . . .
O2 O 0.8529(2) 0.7881(2) 0.6925(2) 0.0389(6) Uani 1 1 d . . .
O3 O 1.0852(2) 0.9605(2) 1.1995(2) 0.0403(6) Uani 1 1 d . . .
O4 O 1.2347(3) 0.8656(3) 1.2275(2) 0.0572(8) Uani 1 1 d . . .
O5 O 1.1266(3) 0.4677(3) 0.9365(3) 0.0755(11) Uani 1 1 d . . .
O6 O 0.9585(3) 0.4106(2) 0.7922(3) 0.0782(12) Uani 1 1 d . . .
O7 O 0.7035(2) 0.6153(2) 0.8543(2) 0.0378(6) Uani 1 1 d . . .
O8 O 0.6324(4) 0.4300(3) 0.7779(3) 0.0713(11) Uani 1 1 d . . .
O9 O 0.4792(2) 0.2943(2) 0.3521(2) 0.0461(7) Uani 1 1 d . . .
O10 O 0.5944(3) 0.3541(2) 0.2855(2) 0.0490(7) Uani 1 1 d . . .
O11 O 1.0740(3) 0.5938(3) 0.7104(3) 0.0640(9) Uani 1 1 d . . .
O12 O 0.9852(3) 0.6184(2) 0.5542(3) 0.0515(7) Uani 1 1 d . . .
O13 O 0.5701(3) 0.8807(3) 0.5842(2) 0.0436(7) Uani 1 1 d D . .
O14 O 0.4141(3) 0.7935(3) 0.3694(3) 0.0661(10) Uani 1 1 d D . .
N1 N 1.0332(3) 0.4857(3) 0.8752(3) 0.0405(8) Uani 1 1 d . . .
N2 N 0.9839(3) 0.5865(3) 0.6282(3) 0.0376(8) Uani 1 1 d . . .
N3 N 0.5451(3) 0.7480(3) 0.9711(2) 0.0356(7) Uani 1 1 d . . .
N4 N 0.6658(3) 0.9438(2) 0.9892(2) 0.0333(7) Uani 1 1 d . . .
N5 N 0.7454(3) 0.7989(2) 0.4539(2) 0.0358(7) Uani 1 1 d . . .
N6 N 0.8211(3) 1.0302(2) 0.5357(2) 0.0344(7) Uani 1 1 d . . .
C1 C 0.8332(3) 0.7973(3) 0.7768(3) 0.0262(7) Uani 1 1 d . . .
C2 C 0.9141(3) 0.7499(3) 0.8585(3) 0.0245(7) Uani 1 1 d . . .
C3 C 0.9782(3) 0.8241(3) 0.9695(3) 0.0287(7) Uani 1 1 d . . .
H3 H 0.9644 0.8984 0.9919 0.034 Uiso 1 1 calc R . .
C4 C 1.0628(3) 0.7909(3) 1.0488(3) 0.0274(7) Uani 1 1 d . . .
C5 C 1.0820(3) 0.6794(3) 1.0142(3) 0.0302(8) Uani 1 1 d . . .
H5 H 1.1418 0.6563 1.0640 0.036 Uiso 1 1 calc R . .
C6 C 1.0114(3) 0.6036(3) 0.9054(3) 0.0274(7) Uani 1 1 d . . .
C7 C 0.9258(3) 0.6346(3) 0.8246(3) 0.0247(7) Uani 1 1 d . . .
C8 C 1.1336(3) 0.8769(3) 1.1670(3) 0.0342(8) Uani 1 1 d . . .
C9 C 0.8394(3) 0.5541(3) 0.7072(3) 0.0246(7) Uani 1 1 d . . .
C10 C 0.7242(3) 0.5030(3) 0.6867(3) 0.0260(7) Uani 1 1 d . . .
C11 C 0.6410(3) 0.4366(3) 0.5772(3) 0.0298(8) Uani 1 1 d . . .
H11 H 0.5654 0.4020 0.5650 0.036 Uiso 1 1 calc R . .
C12 C 0.6683(3) 0.4204(3) 0.4854(3) 0.0271(7) Uani 1 1 d . . .
C13 C 0.7822(3) 0.4701(3) 0.5041(3) 0.0278(7) Uani 1 1 d . . .
H13 H 0.8026 0.4602 0.4441 0.033 Uiso 1 1 calc R . .
C14 C 0.8648(3) 0.5345(3) 0.6136(3) 0.0261(7) Uani 1 1 d . . .
C15 C 0.6831(3) 0.5169(3) 0.7807(3) 0.0327(8) Uani 1 1 d . . .
C16 C 0.5751(3) 0.3523(3) 0.3664(3) 0.0314(8) Uani 1 1 d . . .
C17 C 0.4870(4) 0.6517(3) 0.9611(3) 0.0486(11) Uani 1 1 d . . .
H17 H 0.4793 0.5843 0.9024 0.058 Uiso 1 1 calc R . .
C18 C 0.4373(4) 0.6473(4) 1.0346(4) 0.0557(12) Uani 1 1 d . . .
H18 H 0.3972 0.5783 1.0253 0.067 Uiso 1 1 calc R . .
C19 C 0.4482(4) 0.7467(4) 1.1214(4) 0.0519(11) Uani 1 1 d . . .
H19 H 0.4142 0.7456 1.1706 0.062 Uiso 1 1 calc R . .
C20 C 0.5105(3) 0.8494(3) 1.1356(3) 0.0381(9) Uani 1 1 d . . .
C21 C 0.5316(4) 0.9565(4) 1.2274(3) 0.0445(10) Uani 1 1 d . . .
H21 H 0.5006 0.9594 1.2796 0.053 Uiso 1 1 calc R . .
C22 C 0.5950(3) 1.0520(3) 1.2389(3) 0.0403(9) Uani 1 1 d . . .
H22 H 0.6083 1.1194 1.2998 0.048 Uiso 1 1 calc R . .
C23 C 0.6435(3) 1.0531(3) 1.1591(3) 0.0333(8) Uani 1 1 d . . .
C24 C 0.7134(3) 1.1502(3) 1.1698(3) 0.0405(9) Uani 1 1 d . . .
H24 H 0.7303 1.2191 1.2301 0.049 Uiso 1 1 calc R . .
C25 C 0.7565(4) 1.1426(3) 1.0904(3) 0.0458(10) Uani 1 1 d . . .
H25 H 0.8023 1.2063 1.0959 0.055 Uiso 1 1 calc R . .
C26 C 0.7306(4) 1.0381(3) 1.0018(3) 0.0426(9) Uani 1 1 d . . .
H26 H 0.7602 1.0339 0.9484 0.051 Uiso 1 1 calc R . .
C27 C 0.6233(3) 0.9497(3) 1.0676(3) 0.0293(7) Uani 1 1 d . . .
C28 C 0.5573(3) 0.8470(3) 1.0571(3) 0.0304(8) Uani 1 1 d . . .
C29 C 0.7064(4) 0.6874(3) 0.4137(3) 0.0496(11) Uani 1 1 d . . .
H29 H 0.6791 0.6578 0.4548 0.059 Uiso 1 1 calc R . .
C30 C 0.7041(5) 0.6117(4) 0.3119(4) 0.0590(13) Uani 1 1 d . . .
H30 H 0.6753 0.5338 0.2862 0.071 Uiso 1 1 calc R . .
C31 C 0.7444(4) 0.6535(4) 0.2513(3) 0.0539(12) Uani 1 1 d . . .
H31 H 0.7444 0.6043 0.1841 0.065 Uiso 1 1 calc R . .
C32 C 0.7861(4) 0.7711(3) 0.2905(3) 0.0412(9) Uani 1 1 d . . .
C33 C 0.8318(4) 0.8211(4) 0.2315(3) 0.0514(11) Uani 1 1 d . . .
H33 H 0.8328 0.7749 0.1637 0.062 Uiso 1 1 calc R . .
C34 C 0.8730(4) 0.9347(4) 0.2742(4) 0.0491(11) Uani 1 1 d . . .
H34 H 0.9036 0.9652 0.2355 0.059 Uiso 1 1 calc R . .
C35 C 0.8713(3) 1.0106(3) 0.3778(3) 0.0384(9) Uani 1 1 d . . .
C36 C 0.9121(4) 1.1284(4) 0.4242(4) 0.0486(11) Uani 1 1 d . . .
H36 H 0.9445 1.1621 0.3888 0.058 Uiso 1 1 calc R . .
C37 C 0.9048(4) 1.1945(4) 0.5215(4) 0.0518(11) Uani 1 1 d . . .
H37 H 0.9295 1.2734 0.5511 0.062 Uiso 1 1 calc R . .
C38 C 0.8598(4) 1.1424(3) 0.5760(3) 0.0448(10) Uani 1 1 d . . .
H38 H 0.8569 1.1879 0.6430 0.054 Uiso 1 1 calc R . .
C39 C 0.8259(3) 0.9638(3) 0.4372(3) 0.0324(8) Uani 1 1 d . . .
C40 C 0.7845(3) 0.8418(3) 0.3932(3) 0.0329(8) Uani 1 1 d . . .
H14B H 0.396(6) 0.7220(18) 0.324(4) 0.12(3) Uiso 1 1 d D . .
H14A H 0.354(4) 0.815(5) 0.327(4) 0.09(2) Uiso 1 1 d D . .
H13A H 0.561(5) 0.830(3) 0.611(4) 0.077(18) Uiso 1 1 d D . .
H13B H 0.520(4) 0.858(5) 0.5134(15) 0.089(19) Uiso 1 1 d 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
Cd1 O7 2.220(3) . ?
Cd1 O1 2.314(3) . ?
Cd1 O9 2.324(3) 2_666 ?
Cd1 N3 2.332(3) . ?
Cd1 N4 2.346(3) . ?
Cd1 O10 2.527(3) 2_666 ?
Cd2 O13 2.234(3) . ?
Cd2 O3 2.251(2) 2_777 ?
Cd2 O2 2.326(2) . ?
Cd2 N5 2.342(3) . ?
Cd2 N6 2.383(3) . ?
O1 C1 1.263(4) . ?
O2 C1 1.256(4) . ?
O3 C8 1.264(4) . ?
O3 Cd2 2.251(2) 2_777 ?
O4 C8 1.241(5) . ?
O5 N1 1.215(4) . ?
O6 N1 1.202(4) . ?
O7 C15 1.256(4) . ?
O8 C15 1.227(4) . ?
O9 C16 1.264(4) . ?
O9 Cd1 2.324(3) 2_666 ?
O10 C16 1.243(4) . ?
O10 Cd1 2.527(3) 2_666 ?
O11 N2 1.215(4) . ?
O12 N2 1.236(4) . ?
O13 H13A 0.871(10) . ?
O13 H13B 0.869(10) . ?
O14 H14B 0.872(10) . ?
O14 H14A 0.869(10) . ?
N1 C6 1.474(4) . ?
N2 C14 1.477(4) . ?
N3 C17 1.326(5) . ?
N3 C28 1.362(4) . ?
N4 C26 1.330(5) . ?
N4 C27 1.357(4) . ?
N5 C29 1.323(5) . ?
N5 C40 1.358(5) . ?
N6 C38 1.329(5) . ?
N6 C39 1.368(5) . ?
C1 C2 1.511(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.407(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 C8 1.502(5) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(5) . ?
C7 C9 1.510(4) . ?
C9 C14 1.395(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.390(5) . ?
C10 C15 1.530(5) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(5) . ?
C12 C16 1.510(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C17 C18 1.390(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(6) . ?
C19 H19 0.9300 . ?
C20 C28 1.407(5) . ?
C20 C21 1.442(5) . ?
C21 C22 1.340(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.447(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(5) . ?
C23 C27 1.414(5) . ?
C24 C25 1.372(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.439(5) . ?
C29 C30 1.403(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(6) . ?
C31 H31 0.9300 . ?
C32 C40 1.412(5) . ?
C32 C33 1.440(6) . ?
C33 C34 1.349(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.442(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(6) . ?
C35 C39 1.417(5) . ?
C36 C37 1.366(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.444(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
O7 Cd1 O1 96.89(9) . . ?
O7 Cd1 O9 99.76(10) . 2_666 ?
O1 Cd1 O9 76.45(9) . 2_666 ?
O7 Cd1 N3 87.59(10) . . ?
O1 Cd1 N3 151.08(10) . . ?
O9 Cd1 N3 131.08(10) 2_666 . ?
O7 Cd1 N4 126.12(10) . . ?
O1 Cd1 N4 83.29(10) . . ?
O9 Cd1 N4 131.73(10) 2_666 . ?
N3 Cd1 N4 71.27(10) . . ?
O7 Cd1 O10 94.74(10) . 2_666 ?
O1 Cd1 O10 129.81(9) . 2_666 ?
O9 Cd1 O10 53.47(9) 2_666 2_666 ?
N3 Cd1 O10 77.84(10) . 2_666 ?
N4 Cd1 O10 125.97(10) . 2_666 ?
O13 Cd2 O3 127.65(10) . 2_777 ?
O13 Cd2 O2 104.44(11) . . ?
O3 Cd2 O2 80.15(9) 2_777 . ?
O13 Cd2 N5 91.41(11) . . ?
O3 Cd2 N5 140.39(11) 2_777 . ?
O2 Cd2 N5 84.14(10) . . ?
O13 Cd2 N6 116.37(11) . . ?
O3 Cd2 N6 93.50(10) 2_777 . ?
O2 Cd2 N6 131.72(10) . . ?
N5 Cd2 N6 70.76(10) . . ?
C1 O1 Cd1 120.9(2) . . ?
C1 O2 Cd2 106.7(2) . . ?
C8 O3 Cd2 103.1(2) . 2_777 ?
C15 O7 Cd1 130.2(2) . . ?
C16 O9 Cd1 96.7(2) . 2_666 ?
C16 O10 Cd1 87.8(2) . 2_666 ?
Cd2 O13 H13A 108(4) . . ?
Cd2 O13 H13B 118(4) . . ?
H13A O13 H13B 110(5) . . ?
H14B O14 H14A 96(5) . . ?
O6 N1 O5 122.2(3) . . ?
O6 N1 C6 119.5(3) . . ?
O5 N1 C6 118.3(3) . . ?
O11 N2 O12 124.2(3) . . ?
O11 N2 C14 118.6(3) . . ?
O12 N2 C14 117.3(3) . . ?
C17 N3 C28 119.0(3) . . ?
C17 N3 Cd1 124.5(2) . . ?
C28 N3 Cd1 116.3(2) . . ?
C26 N4 C27 118.3(3) . . ?
C26 N4 Cd1 126.1(2) . . ?
C27 N4 Cd1 115.7(2) . . ?
C29 N5 C40 118.3(3) . . ?
C29 N5 Cd2 124.5(3) . . ?
C40 N5 Cd2 117.0(2) . . ?
C38 N6 C39 118.3(3) . . ?
C38 N6 Cd2 126.3(3) . . ?
C39 N6 Cd2 114.8(2) . . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 117.9(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 117.7(3) . . ?
C7 C2 C1 122.2(3) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C8 122.2(3) . . ?
C3 C4 C8 119.3(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 123.1(3) . . ?
C5 C6 N1 116.7(3) . . ?
C7 C6 N1 120.1(3) . . ?
C6 C7 C2 116.8(3) . . ?
C6 C7 C9 125.6(3) . . ?
C2 C7 C9 117.5(3) . . ?
O4 C8 O3 122.9(3) . . ?
O4 C8 C4 120.8(3) . . ?
O3 C8 C4 116.3(3) . . ?
C14 C9 C10 116.9(3) . . ?
C14 C9 C7 122.7(3) . . ?
C10 C9 C7 120.1(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 C15 117.0(3) . . ?
C9 C10 C15 122.9(3) . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C16 119.9(3) . . ?
C11 C12 C16 121.1(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 123.5(3) . . ?
C13 C14 N2 116.4(3) . . ?
C9 C14 N2 120.1(3) . . ?
O8 C15 O7 124.9(3) . . ?
O8 C15 C10 116.9(3) . . ?
O7 C15 C10 118.2(3) . . ?
O10 C16 O9 121.8(3) . . ?
O10 C16 C12 119.7(3) . . ?
O9 C16 C12 118.6(3) . . ?
N3 C17 C18 122.8(4) . . ?
N3 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C28 117.8(3) . . ?
C19 C20 C21 123.7(4) . . ?
C28 C20 C21 118.5(4) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C27 118.0(3) . . ?
C24 C23 C22 123.6(3) . . ?
C27 C23 C22 118.4(3) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N4 C26 C25 123.5(4) . . ?
N4 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
N4 C27 C23 121.9(3) . . ?
N4 C27 C28 118.6(3) . . ?
C23 C27 C28 119.5(3) . . ?
N3 C28 C20 121.6(3) . . ?
N3 C28 C27 117.9(3) . . ?
C20 C28 C27 120.5(3) . . ?
N5 C29 C30 123.1(4) . . ?
N5 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C40 117.9(4) . . ?
C31 C32 C33 122.6(4) . . ?
C40 C32 C33 119.5(4) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 122.2(4) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C39 117.2(4) . . ?
C36 C35 C34 124.0(4) . . ?
C39 C35 C34 118.8(4) . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.3(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
N6 C38 C37 122.6(4) . . ?
N6 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N6 C39 C35 122.2(3) . . ?
N6 C39 C40 118.6(3) . . ?
C35 C39 C40 119.2(3) . . ?
N5 C40 C32 122.0(3) . . ?
N5 C40 C39 117.9(3) . . ?
C32 C40 C39 120.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.117
