# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1504917'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H44 Br4 Cd4 N8 O23'
_chemical_formula_weight         2158.39

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'
Br Br -0.2901 2.4595 '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   P2(1)/c

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

_cell_length_a                   15.3906(10)
_cell_length_b                   7.7582(5)
_cell_length_c                   17.3185(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3310(10)
_cell_angle_gamma                90.00
_cell_volume                     1951.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2153
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      21.53

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_T_max  0.5964
_exptl_absorpt_process_details   sadabs

_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  '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            11810
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26.14
_reflns_number_total             3901
_reflns_number_gt                2907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.1924P] 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     SHELXL
_refine_ls_extinction_coef       0.00065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3901
_refine_ls_number_parameters     269
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002

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 0.732402(7) -0.037753(18) 0.401455(7) 0.03408(3) Uani 1 1 d . . .
Br1 Br 0.750448(16) -0.31836(3) 0.484910(12) 0.06420(7) Uani 1 1 d . . .
O1 O 0.72554(8) 0.14960(18) 0.51012(7) 0.0532(4) Uani 1 1 d . . .
O2 O 0.84994(9) 0.1529(2) 0.47722(8) 0.0728(5) Uani 1 1 d . . .
O3 O 0.84203(8) -0.09562(17) 0.33532(7) 0.0479(4) Uani 1 1 d . . .
O4 O 0.72823(7) 0.08031(19) 0.27430(8) 0.0543(4) Uani 1 1 d . . .
N1 N 0.57253(9) -0.0307(2) 0.34806(8) 0.0433(5) Uani 1 1 d . . .
N2 N 0.09190(8) 0.06003(18) 0.21798(8) 0.0314(4) Uani 1 1 d . . .
C1 C 0.52408(12) -0.0720(3) 0.39648(11) 0.0547(7) Uani 1 1 d . . .
H1C H 0.5555 -0.1119 0.4490 0.066 Uiso 1 1 calc R . .
C2 C 0.43013(12) -0.0584(3) 0.37266(11) 0.0566(7) Uani 1 1 d . . .
H2C H 0.3991 -0.0867 0.4088 0.068 Uiso 1 1 calc R . .
C3 C 0.38158(11) -0.0020(2) 0.29394(10) 0.0396(5) Uani 1 1 d . . .
C4 C 0.43103(11) 0.0317(3) 0.24398(11) 0.0493(6) Uani 1 1 d . . .
H4C H 0.4012 0.0641 0.1900 0.059 Uiso 1 1 calc R . .
C5 C 0.52584(12) 0.0181(3) 0.27333(11) 0.0496(6) Uani 1 1 d . . .
H5C H 0.5583 0.0450 0.2382 0.059 Uiso 1 1 calc R . .
C6 C 0.27986(10) 0.0205(2) 0.26714(10) 0.0341(5) Uani 1 1 d . . .
C7 C 0.23750(10) 0.0885(2) 0.31963(10) 0.0388(5) Uani 1 1 d . . .
H7C H 0.2729 0.1214 0.3723 0.047 Uiso 1 1 calc R . .
C8 C 0.14389(10) 0.1074(2) 0.29436(10) 0.0346(5) Uani 1 1 d . . .
H8C H 0.1159 0.1530 0.3299 0.042 Uiso 1 1 calc R . .
C9 C 0.13155(11) -0.0046(2) 0.16507(10) 0.0338(5) Uani 1 1 d . . .
H9C H 0.0952 -0.0348 0.1123 0.041 Uiso 1 1 calc R . .
C10 C 0.22461(10) -0.0256(2) 0.18895(10) 0.0358(5) Uani 1 1 d . . .
H10C H 0.2513 -0.0713 0.1525 0.043 Uiso 1 1 calc R . .
C11 C -0.00751(9) 0.0861(2) 0.19283(9) 0.0306(5) Uani 1 1 d . . .
C12 C -0.05351(10) 0.0325(2) 0.24475(9) 0.0340(5) Uani 1 1 d . . .
H12C H -0.0225 -0.0253 0.2931 0.041 Uiso 1 1 calc R . .
C13 C -0.14700(10) 0.0666(2) 0.22332(10) 0.0319(5) Uani 1 1 d . . .
C14 C -0.19107(10) 0.1538(2) 0.15240(10) 0.0345(5) Uani 1 1 d . . .
H14C H -0.2534 0.1786 0.1390 0.041 Uiso 1 1 calc R . .
C15 C -0.14442(10) 0.2062(2) 0.09997(9) 0.0319(5) Uani 1 1 d . . .
C16 C -0.05069(10) 0.1726(2) 0.12057(9) 0.0323(5) Uani 1 1 d . . .
H16C H -0.0181 0.2073 0.0867 0.039 Uiso 1 1 calc R . .
C17 C 0.80653(12) 0.1928(2) 0.52290(10) 0.0422(6) Uani 1 1 d . . .
C18 C 0.80404(11) 0.0107(2) 0.28104(10) 0.0360(5) Uani 1 1 d . . .
O1W O 0.01638(11) 0.2139(3) 0.42977(11) 0.1031(8) Uani 1 1 d . A 1
O2W O 0.5000 0.5000 0.5000 0.1165(13) Uani 0.50 2 d SPU B 2
O3W O 0.5518(5) 0.3875(10) 0.4610(5) 0.1178(19) Uani 0.25 1 d PU C 3
O4W O 0.4166(5) 0.4544(10) 0.4215(5) 0.1307(19) Uani 0.25 1 d PU D 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.3250(13) . ?
Cd1 O4 2.3663(14) . ?
Cd1 O2 2.3686(14) . ?
Cd1 O3 2.3748(13) . ?
Cd1 O1 2.4077(14) . ?
Cd1 Br1 2.5768(3) . ?
Cd1 C18 2.6885(19) . ?
Cd1 C17 2.7083(17) . ?
O1 C17 1.238(2) . ?
O2 C17 1.232(2) . ?
O3 C18 1.242(2) . ?
O4 C18 1.255(2) . ?
N1 C5 1.311(2) . ?
N1 C1 1.332(3) . ?
N2 C8 1.3508(19) . ?
N2 C9 1.354(2) . ?
N2 C11 1.4595(18) . ?
C1 C2 1.370(2) . ?
C1 H1C 0.9300 . ?
C2 C3 1.391(2) . ?
C2 H2C 0.9300 . ?
C3 C4 1.353(3) . ?
C3 C6 1.488(2) . ?
C4 C5 1.381(2) . ?
C4 H4C 0.9300 . ?
C5 H5C 0.9300 . ?
C6 C7 1.386(3) . ?
C6 C10 1.386(2) . ?
C7 C8 1.368(2) . ?
C7 H7C 0.9300 . ?
C8 H8C 0.9300 . ?
C9 C10 1.363(2) . ?
C9 H9C 0.9300 . ?
C10 H10C 0.9300 . ?
C11 C16 1.381(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.387(2) . ?
C12 H12C 0.9300 . ?
C13 C14 1.369(2) . ?
C13 C18 1.501(3) 1_455 ?
C14 C15 1.392(3) . ?
C14 H14C 0.9300 . ?
C15 C16 1.391(2) . ?
C15 C17 1.516(2) 4_465 ?
C16 H16C 0.9300 . ?
C17 C15 1.516(2) 4_666 ?
C18 C13 1.501(3) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O4 85.51(5) . . ?
N1 Cd1 O2 136.00(5) . . ?
O4 Cd1 O2 93.11(5) . . ?
N1 Cd1 O3 129.78(4) . . ?
O4 Cd1 O3 55.18(4) . . ?
O2 Cd1 O3 81.43(5) . . ?
N1 Cd1 O1 88.99(5) . . ?
O4 Cd1 O1 119.94(5) . . ?
O2 Cd1 O1 54.06(5) . . ?
O3 Cd1 O1 135.49(4) . . ?
N1 Cd1 Br1 98.41(4) . . ?
O4 Cd1 Br1 144.46(4) . . ?
O2 Cd1 Br1 107.22(4) . . ?
O3 Cd1 Br1 98.57(3) . . ?
O1 Cd1 Br1 95.51(3) . . ?
N1 Cd1 C18 109.87(5) . . ?
O4 Cd1 C18 27.84(4) . . ?
O2 Cd1 C18 84.74(5) . . ?
O3 Cd1 C18 27.51(4) . . ?
O1 Cd1 C18 131.09(5) . . ?
Br1 Cd1 C18 123.88(4) . . ?
N1 Cd1 C17 114.31(6) . . ?
O4 Cd1 C17 109.99(5) . . ?
O2 Cd1 C17 27.04(5) . . ?
O3 Cd1 C17 108.39(5) . . ?
O1 Cd1 C17 27.20(5) . . ?
Br1 Cd1 C17 100.53(4) . . ?
C18 Cd1 C17 109.55(5) . . ?
C17 O1 Cd1 90.05(11) . . ?
C17 O2 Cd1 92.03(11) . . ?
C18 O3 Cd1 90.45(11) . . ?
C18 O4 Cd1 90.51(10) . . ?
C5 N1 C1 116.90(14) . . ?
C5 N1 Cd1 124.16(13) . . ?
C1 N1 Cd1 118.89(10) . . ?
C8 N2 C9 120.66(13) . . ?
C8 N2 C11 118.50(14) . . ?
C9 N2 C11 120.81(12) . . ?
N1 C1 C2 123.15(16) . . ?
N1 C1 H1C 118.4 . . ?
C2 C1 H1C 118.4 . . ?
C1 C2 C3 119.36(19) . . ?
C1 C2 H2C 120.3 . . ?
C3 C2 H2C 120.3 . . ?
C4 C3 C2 117.01(15) . . ?
C4 C3 C6 122.27(15) . . ?
C2 C3 C6 120.72(17) . . ?
C3 C4 C5 119.94(16) . . ?
C3 C4 H4C 120.0 . . ?
C5 C4 H4C 120.0 . . ?
N1 C5 C4 123.53(19) . . ?
N1 C5 H5C 118.2 . . ?
C4 C5 H5C 118.2 . . ?
C7 C6 C10 117.97(14) . . ?
C7 C6 C3 120.95(14) . . ?
C10 C6 C3 121.07(16) . . ?
C8 C7 C6 120.34(14) . . ?
C8 C7 H7C 119.8 . . ?
C6 C7 H7C 119.8 . . ?
N2 C8 C7 120.25(16) . . ?
N2 C8 H8C 119.9 . . ?
C7 C8 H8C 119.9 . . ?
N2 C9 C10 120.18(14) . . ?
N2 C9 H9C 119.9 . . ?
C10 C9 H9C 119.9 . . ?
C9 C10 C6 120.58(17) . . ?
C9 C10 H10C 119.7 . . ?
C6 C10 H10C 119.7 . . ?
C16 C11 C12 122.69(14) . . ?
C16 C11 N2 118.71(15) . . ?
C12 C11 N2 118.48(13) . . ?
C11 C12 C13 118.59(14) . . ?
C11 C12 H12C 120.7 . . ?
C13 C12 H12C 120.7 . . ?
C14 C13 C12 119.74(16) . . ?
C14 C13 C18 122.10(14) . 1_455 ?
C12 C13 C18 118.13(14) . 1_455 ?
C13 C14 C15 121.35(14) . . ?
C13 C14 H14C 119.3 . . ?
C15 C14 H14C 119.3 . . ?
C14 C15 C16 119.54(14) . . ?
C14 C15 C17 120.75(14) . 4_465 ?
C16 C15 C17 119.64(16) . 4_465 ?
C11 C16 C15 118.07(16) . . ?
C11 C16 H16C 121.0 . . ?
C15 C16 H16C 121.0 . . ?
O2 C17 O1 123.05(16) . . ?
O2 C17 C15 118.51(15) . 4_666 ?
O1 C17 C15 118.40(17) . 4_666 ?
O2 C17 Cd1 60.93(9) . . ?
O1 C17 Cd1 62.75(9) . . ?
C15 C17 Cd1 169.75(12) 4_666 . ?
O3 C18 O4 123.12(18) . . ?
O3 C18 C13 118.79(15) . 1_655 ?
O4 C18 C13 118.01(15) . 1_655 ?
O3 C18 Cd1 62.04(10) . . ?
O4 C18 Cd1 61.66(10) . . ?
C13 C18 Cd1 169.12(11) 1_655 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.14
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_pp
_database_code_depnum_ccdc_archive 'CCDC 1504916'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cd2 N8 O16'
_chemical_formula_weight         1133.59

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           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                   19.575(4)
_cell_length_b                   15.170(3)
_cell_length_c                   14.240(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4228.6(15)
_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       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  1.000
_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       psi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37091
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9601
_reflns_number_gt                6016
_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)+(0.0767P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         9601
_refine_ls_number_parameters     548
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002

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 0.11757(3) 0.16058(3) 0.65507(5) 0.03111(17) Uani 1 1 d . . .
Cd2 Cd 0.00271(3) 0.16778(4) 0.43053(6) 0.03346(17) Uani 1 1 d . . .
C1 C 0.1138(5) 0.2795(5) 0.4614(7) 0.032(2) Uani 1 1 d . . .
C2 C 0.1696(5) 0.3462(5) 0.4516(6) 0.031(2) Uani 1 1 d . . .
C3 C 0.2376(4) 0.3206(5) 0.4449(7) 0.029(2) Uani 1 1 d . . .
H3 H 0.2493 0.2612 0.4468 0.034 Uiso 1 1 calc R . .
C4 C 0.1517(4) 0.4349(6) 0.4501(6) 0.029(2) Uani 1 1 d . . .
H4 H 0.1061 0.4520 0.4538 0.035 Uiso 1 1 calc R . .
C5 C 0.2040(4) 0.4980(5) 0.4427(7) 0.0237(19) Uani 1 1 d . . .
C6 C 0.2712(4) 0.4759(5) 0.4317(7) 0.0287(18) Uani 1 1 d . . .
H6 H 0.3042 0.5191 0.4221 0.034 Uiso 1 1 calc R . .
C7 C -0.1380(4) 0.1426(6) 0.4285(7) 0.0302(19) Uani 1 1 d . . .
C8 C -0.2107(4) 0.1138(5) 0.4353(7) 0.0292(18) Uani 1 1 d . . .
C9 C -0.0241(4) 0.1308(6) 0.6501(9) 0.035(2) Uani 1 1 d . . .
C10 C -0.0979(3) 0.1122(4) 0.6601(7) 0.0228(16) Uani 1 1 d . . .
C11 C -0.1496(4) 0.1762(5) 0.6568(8) 0.0297(19) Uani 1 1 d . . .
H11 H -0.1370 0.2347 0.6480 0.036 Uiso 1 1 calc R . .
C12 C -0.2155(4) 0.1576(5) 0.6657(8) 0.031(2) Uani 1 1 d . . .
C13 C -0.2366(4) 0.0707(6) 0.6743(7) 0.030(2) Uani 1 1 d . . .
H13 H -0.2826 0.0565 0.6798 0.036 Uiso 1 1 calc R . .
C14 C -0.1880(4) 0.0070(6) 0.6745(6) 0.0239(19) Uani 1 1 d . . .
C15 C -0.1189(4) 0.0236(5) 0.6686(7) 0.032(2) Uani 1 1 d . . .
H15 H -0.0872 -0.0220 0.6701 0.038 Uiso 1 1 calc R . .
C16 C -0.1817(4) -0.1440(5) 0.6156(7) 0.031(2) Uani 1 1 d . . .
H16 H -0.1478 -0.1250 0.5745 0.037 Uiso 1 1 calc R . .
C17 C -0.2571(4) -0.1136(6) 0.7410(6) 0.030(2) Uani 1 1 d . . .
H17 H -0.2740 -0.0739 0.7850 0.036 Uiso 1 1 calc R . .
C18 C 0.2313(4) 0.2701(6) 0.6646(8) 0.032(2) Uani 1 1 d . . .
C19 C 0.1277(4) -0.0480(6) 0.6891(7) 0.038(2) Uani 1 1 d . . .
H19 H 0.0832 -0.0374 0.7089 0.045 Uiso 1 1 calc R . .
C20 C 0.1543(4) -0.1329(5) 0.6972(7) 0.032(2) Uani 1 1 d . . .
H20 H 0.1276 -0.1782 0.7216 0.038 Uiso 1 1 calc R . .
C21 C 0.2571(5) -0.0796(6) 0.6316(8) 0.049(3) Uani 1 1 d . . .
H21 H 0.3017 -0.0887 0.6111 0.058 Uiso 1 1 calc R . .
C22 C 0.2183(5) -0.1489(5) 0.6697(7) 0.029(2) Uani 1 1 d . . .
C23 C 0.2442(4) -0.2415(6) 0.6749(7) 0.035(3) Uani 1 1 d . . .
C24 C 0.2962(5) -0.2692(6) 0.6133(8) 0.041(3) Uani 1 1 d . . .
H24 H 0.3156 -0.2295 0.5714 0.049 Uiso 1 1 calc R . .
C25 C 0.2203(5) -0.3016(6) 0.7397(7) 0.034(2) Uani 1 1 d . . .
H25 H 0.1879 -0.2838 0.7835 0.041 Uiso 1 1 calc R . .
C26 C 0.2273(5) 0.0015(6) 0.6257(9) 0.056(4) Uani 1 1 d . . .
H26 H 0.2531 0.0471 0.6003 0.067 Uiso 1 1 calc R . .
C27 C 0.1198(5) 0.0081(6) 0.4176(7) 0.042(3) Uani 1 1 d . . .
H27 H 0.1475 0.0552 0.4004 0.051 Uiso 1 1 calc R . .
C28 C 0.0162(5) -0.0455(7) 0.4636(9) 0.054(3) Uani 1 1 d . . .
H28 H -0.0300 -0.0373 0.4763 0.065 Uiso 1 1 calc R . .
C29 C 0.1478(5) -0.0735(6) 0.4195(8) 0.036(2) Uani 1 1 d . . .
H29 H 0.1935 -0.0811 0.4033 0.044 Uiso 1 1 calc R . .
C30 C 0.0417(5) -0.1292(6) 0.4711(8) 0.041(2) Uani 1 1 d . . .
H30 H 0.0144 -0.1750 0.4931 0.049 Uiso 1 1 calc R . .
C31 C 0.1094(4) -0.1447(5) 0.4450(7) 0.032(2) Uani 1 1 d . . .
C32 C 0.1385(4) -0.2349(6) 0.4504(6) 0.029(2) Uani 1 1 d . . .
C33 C 0.1891(5) -0.2643(6) 0.3881(8) 0.042(2) Uani 1 1 d . . .
H33 H 0.2089 -0.2241 0.3470 0.050 Uiso 1 1 calc R . .
C34 C 0.1135(5) -0.2993(7) 0.5121(8) 0.046(3) Uani 1 1 d . . .
H34 H 0.0792 -0.2844 0.5545 0.056 Uiso 1 1 calc R . .
C35 C 0.2102(5) 0.6499(6) 0.3862(8) 0.037(2) Uani 1 1 d . . .
H35 H 0.2430 0.6320 0.3429 0.044 Uiso 1 1 calc R . .
C36 C 0.1379(4) 0.6177(6) 0.5114(7) 0.034(2) Uani 1 1 d . . .
H36 H 0.1228 0.5780 0.5566 0.041 Uiso 1 1 calc R . .
C37 C -0.0341(16) 0.569(2) 0.727(2) 0.193(12) Uiso 1 1 d . . .
C38 C -0.066(2) 0.400(3) 0.731(3) 0.247(16) Uiso 1 1 d . . .
C39 C 0.0195(18) 0.433(2) 0.951(2) 0.221(15) Uiso 1 1 d . . .
C40 C 0.1039(17) 0.584(2) 0.966(2) 0.209(14) Uiso 1 1 d . . .
C41 C 0.0546(9) 0.4416(12) 0.6857(13) 0.101(5) Uiso 1 1 d . . .
C42 C 0.1455(16) 0.4177(19) 0.906(2) 0.162(10) Uiso 1 1 d . . .
N1 N 0.1648(4) 0.0198(4) 0.6532(8) 0.0388(19) Uani 1 1 d . . .
N2 N -0.2094(4) -0.0873(4) 0.6771(5) 0.0290(18) Uani 1 1 d . . .
N3 N 0.1030(6) 0.2030(8) 0.8580(8) 0.057(3) Uiso 1 1 d . . .
N4 N 0.0310(5) 0.1995(8) 0.2312(8) 0.058(3) Uani 1 1 d . . .
N5 N -0.0102(9) 0.4640(12) 0.7134(13) 0.126(6) Uiso 1 1 d . . .
N6 N 0.0940(13) 0.4897(17) 0.9490(18) 0.174(8) Uiso 1 1 d . . .
N7 N 0.0530(4) 0.0254(5) 0.4395(7) 0.042(2) Uani 1 1 d . . .
N8 N 0.1835(4) 0.5909(4) 0.4472(5) 0.0289(17) Uani 1 1 d . . .
O1 O -0.0935(3) 0.0834(4) 0.4288(6) 0.0437(17) Uani 1 1 d . . .
O2 O -0.1232(3) 0.2223(4) 0.4248(6) 0.0416(17) Uani 1 1 d . . .
O3 O 0.0546(3) 0.3016(4) 0.4383(6) 0.0454(17) Uani 1 1 d . . .
O4 O -0.0047(4) 0.1949(6) 0.6001(6) 0.053(2) Uani 1 1 d . . .
O5 O 0.0168(4) 0.0839(5) 0.6898(10) 0.096(4) Uani 1 1 d . . .
O6 O 0.2496(3) 0.1936(4) 0.6623(8) 0.055(2) Uani 1 1 d . . .
O7 O 0.1689(3) 0.2923(4) 0.6697(6) 0.0408(17) Uani 1 1 d . . .
O8 O 0.1306(3) 0.1987(4) 0.4881(5) 0.0359(17) Uani 1 1 d . . .
O9 O 0.1378(4) 0.1447(6) 0.8205(7) 0.066(2) Uani 1 1 d . . .
O10 O -0.0211(5) 0.2269(11) 0.2718(8) 0.121(5) Uani 1 1 d . . .
O11 O 0.0746(9) 0.1642(7) 0.2740(7) 0.131(6) Uani 1 1 d . . .
O12 O 0.0382(5) 0.2196(10) 0.1468(7) 0.120(5) Uani 1 1 d . . .
O13 O 0.0602(4) 0.2443(6) 0.8124(6) 0.072(3) Uiso 1 1 d . . .
O14 O 0.1083(6) 0.2170(9) 0.9465(9) 0.111(4) Uiso 1 1 d . . .
O16 O 0.1924(9) 0.4655(12) 0.8862(12) 0.150(6) Uiso 1 1 d . . .
O15 O 0.0941(6) 0.5026(9) 0.6862(9) 0.113(4) 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
Cd1 O7 2.246(5) . ?
Cd1 N1 2.327(6) . ?
Cd1 O5 2.343(8) . ?
Cd1 O9 2.400(10) . ?
Cd1 O8 2.460(7) . ?
Cd1 O4 2.572(8) . ?
Cd1 O6 2.635(6) . ?
Cd2 O3 2.273(6) . ?
Cd2 O1 2.278(6) . ?
Cd2 N7 2.377(8) . ?
Cd2 O4 2.454(9) . ?
Cd2 O10 2.476(14) . ?
Cd2 O2 2.602(6) . ?
Cd2 O11 2.636(12) . ?
C1 O3 1.249(10) . ?
C1 O8 1.325(11) . ?
C1 C2 1.496(11) . ?
C2 C3 1.389(12) . ?
C2 C4 1.392(12) . ?
C3 C8 1.426(10) 4 ?
C3 H3 0.9300 . ?
C4 C5 1.406(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(11) . ?
C5 N8 1.466(10) . ?
C6 C8 1.408(11) 4 ?
C6 H6 0.9300 . ?
C7 O2 1.245(11) . ?
C7 O1 1.251(10) . ?
C7 C8 1.491(11) . ?
C8 C6 1.408(11) 4_455 ?
C8 C3 1.426(10) 4_455 ?
C9 O5 1.210(13) . ?
C9 O4 1.263(13) . ?
C9 C10 1.479(11) . ?
C10 C11 1.403(10) . ?
C10 C15 1.411(10) . ?
C11 C12 1.327(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(11) . ?
C12 C18 1.513(10) 4_455 ?
C13 C14 1.357(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(10) . ?
C14 N2 1.492(10) . ?
C15 H15 0.9300 . ?
C16 N2 1.341(11) . ?
C16 C24 1.387(12) 4_445 ?
C16 H16 0.9300 . ?
C17 C25 1.361(12) 4_445 ?
C17 N2 1.362(11) . ?
C17 H17 0.9300 . ?
C18 O6 1.215(11) . ?
C18 O7 1.268(10) . ?
C18 C12 1.513(10) 4 ?
C19 N1 1.359(11) . ?
C19 C20 1.394(12) . ?
C19 H19 0.9300 . ?
C20 C22 1.334(12) . ?
C20 H20 0.9300 . ?
C21 C26 1.363(13) . ?
C21 C22 1.407(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.495(11) . ?
C23 C25 1.378(13) . ?
C23 C24 1.408(13) . ?
C24 C16 1.387(12) 4_545 ?
C24 H24 0.9300 . ?
C25 C17 1.361(12) 4_545 ?
C25 H25 0.9300 . ?
C26 N1 1.315(12) . ?
C26 H26 0.9300 . ?
C27 C29 1.354(13) . ?
C27 N7 1.369(12) . ?
C27 H27 0.9300 . ?
C28 N7 1.339(13) . ?
C28 C30 1.369(13) . ?
C28 H28 0.9300 . ?
C29 C31 1.366(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.485(12) . ?
C32 C34 1.402(13) . ?
C32 C33 1.403(13) . ?
C33 C35 1.366(12) 1_545 ?
C33 H33 0.9300 . ?
C34 C36 1.346(13) 1_545 ?
C34 H34 0.9300 . ?
C35 N8 1.353(12) . ?
C35 C33 1.366(12) 1_565 ?
C35 H35 0.9300 . ?
C36 N8 1.341(11) . ?
C36 C34 1.346(13) 1_565 ?
C36 H36 0.9300 . ?
C37 N5 1.68(3) . ?
C38 N5 1.48(4) . ?
C39 N6 1.69(4) . ?
C40 N6 1.47(4) . ?
C41 O15 1.207(18) . ?
C41 N5 1.37(2) . ?
C42 O16 1.20(3) . ?
C42 N6 1.61(3) . ?
N3 O13 1.231(13) . ?
N3 O9 1.237(14) . ?
N3 O14 1.282(15) . ?
N4 O11 1.177(15) . ?
N4 O12 1.248(15) . ?
N4 O10 1.245(15) . ?

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 N1 129.8(2) . . ?
O7 Cd1 O5 143.0(3) . . ?
N1 Cd1 O5 83.2(3) . . ?
O7 Cd1 O9 85.7(3) . . ?
N1 Cd1 O9 81.6(3) . . ?
O5 Cd1 O9 83.2(4) . . ?
O7 Cd1 O8 80.4(3) . . ?
N1 Cd1 O8 99.4(3) . . ?
O5 Cd1 O8 114.1(4) . . ?
O9 Cd1 O8 162.7(3) . . ?
O7 Cd1 O4 105.4(3) . . ?
N1 Cd1 O4 123.5(3) . . ?
O5 Cd1 O4 51.7(3) . . ?
O9 Cd1 O4 118.2(3) . . ?
O8 Cd1 O4 75.8(2) . . ?
O7 Cd1 O6 52.3(2) . . ?
N1 Cd1 O6 77.6(2) . . ?
O5 Cd1 O6 155.8(3) . . ?
O9 Cd1 O6 79.6(3) . . ?
O8 Cd1 O6 83.8(3) . . ?
O4 Cd1 O6 152.5(3) . . ?
O3 Cd2 O1 150.7(2) . . ?
O3 Cd2 N7 128.6(2) . . ?
O1 Cd2 N7 80.3(2) . . ?
O3 Cd2 O4 80.1(3) . . ?
O1 Cd2 O4 93.2(3) . . ?
N7 Cd2 O4 97.1(3) . . ?
O3 Cd2 O10 78.8(3) . . ?
O1 Cd2 O10 92.2(3) . . ?
N7 Cd2 O10 117.1(4) . . ?
O4 Cd2 O10 145.7(4) . . ?
O3 Cd2 O2 98.1(2) . . ?
O1 Cd2 O2 52.8(2) . . ?
N7 Cd2 O2 133.1(2) . . ?
O4 Cd2 O2 85.5(3) . . ?
O10 Cd2 O2 71.2(3) . . ?
O3 Cd2 O11 79.7(4) . . ?
O1 Cd2 O11 114.9(4) . . ?
N7 Cd2 O11 78.8(3) . . ?
O4 Cd2 O11 150.1(4) . . ?
O10 Cd2 O11 48.4(4) . . ?
O2 Cd2 O11 119.1(4) . . ?
O3 C1 O8 123.6(8) . . ?
O3 C1 C2 118.2(8) . . ?
O8 C1 C2 118.1(8) . . ?
C3 C2 C4 120.7(8) . . ?
C3 C2 C1 121.2(7) . . ?
C4 C2 C1 118.0(8) . . ?
C2 C3 C8 119.5(8) . 4 ?
C2 C3 H3 120.3 . . ?
C8 C3 H3 120.3 4 . ?
C2 C4 C5 118.4(8) . . ?
C2 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 122.9(7) . . ?
C6 C5 N8 120.3(7) . . ?
C4 C5 N8 116.8(7) . . ?
C5 C6 C8 118.4(7) . 4 ?
C5 C6 H6 120.8 . . ?
C8 C6 H6 120.8 4 . ?
O2 C7 O1 122.4(8) . . ?
O2 C7 C8 120.6(8) . . ?
O1 C7 C8 117.0(8) . . ?
C6 C8 C3 120.0(7) 4_455 4_455 ?
C6 C8 C7 121.4(7) 4_455 . ?
C3 C8 C7 118.6(8) 4_455 . ?
O5 C9 O4 121.2(9) . . ?
O5 C9 C10 119.2(10) . . ?
O4 C9 C10 119.6(9) . . ?
C11 C10 C15 116.8(6) . . ?
C11 C10 C9 124.7(7) . . ?
C15 C10 C9 118.3(7) . . ?
C12 C11 C10 123.5(7) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 C18 121.0(8) . 4_455 ?
C13 C12 C18 119.0(7) . 4_455 ?
C14 C13 C12 117.9(7) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C15 123.9(8) . . ?
C13 C14 N2 119.1(7) . . ?
C15 C14 N2 117.0(7) . . ?
C14 C15 C10 117.8(7) . . ?
C14 C15 H15 121.1 . . ?
C10 C15 H15 121.1 . . ?
N2 C16 C24 119.8(8) . 4_445 ?
N2 C16 H16 120.1 . . ?
C24 C16 H16 120.1 4_445 . ?
C25 C17 N2 119.3(8) 4_445 . ?
C25 C17 H17 120.3 4_445 . ?
N2 C17 H17 120.3 . . ?
O6 C18 O7 122.7(7) . . ?
O6 C18 C12 119.3(8) . 4 ?
O7 C18 C12 118.0(8) . 4 ?
N1 C19 C20 122.1(8) . . ?
N1 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C22 C20 C19 119.6(8) . . ?
C22 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C26 C21 C22 117.8(9) . . ?
C26 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C20 C22 C21 119.0(8) . . ?
C20 C22 C23 118.4(8) . . ?
C21 C22 C23 122.5(8) . . ?
C25 C23 C24 117.7(8) . . ?
C25 C23 C22 122.6(9) . . ?
C24 C23 C22 119.7(9) . . ?
C16 C24 C23 119.6(9) 4_545 . ?
C16 C24 H24 120.2 4_545 . ?
C23 C24 H24 120.2 . . ?
C17 C25 C23 121.6(9) 4_545 . ?
C17 C25 H25 119.2 4_545 . ?
C23 C25 H25 119.2 . . ?
N1 C26 C21 124.8(9) . . ?
N1 C26 H26 117.6 . . ?
C21 C26 H26 117.6 . . ?
C29 C27 N7 123.9(9) . . ?
C29 C27 H27 118.0 . . ?
N7 C27 H27 118.0 . . ?
N7 C28 C30 124.7(10) . . ?
N7 C28 H28 117.6 . . ?
C30 C28 H28 117.6 . . ?
C27 C29 C31 120.3(9) . . ?
C27 C29 H29 119.9 . . ?
C31 C29 H29 119.9 . . ?
C28 C30 C31 118.8(9) . . ?
C28 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C29 C31 C30 117.5(8) . . ?
C29 C31 C32 122.1(8) . . ?
C30 C31 C32 120.3(8) . . ?
C34 C32 C33 115.0(8) . . ?
C34 C32 C31 122.8(8) . . ?
C33 C32 C31 122.1(8) . . ?
C35 C33 C32 121.9(9) 1_545 . ?
C35 C33 H33 119.0 1_545 . ?
C32 C33 H33 119.0 . . ?
C36 C34 C32 121.5(9) 1_545 . ?
C36 C34 H34 119.2 1_545 . ?
C32 C34 H34 119.2 . . ?
N8 C35 C33 120.0(9) . 1_565 ?
N8 C35 H35 120.0 . . ?
C33 C35 H35 120.0 1_565 . ?
N8 C36 C34 121.7(9) . 1_565 ?
N8 C36 H36 119.2 . . ?
C34 C36 H36 119.2 1_565 . ?
O15 C41 N5 113.6(17) . . ?
O16 C42 N6 99(2) . . ?
C26 N1 C19 116.7(7) . . ?
C26 N1 Cd1 124.6(6) . . ?
C19 N1 Cd1 118.5(5) . . ?
C16 N2 C17 121.7(7) . . ?
C16 N2 C14 118.9(7) . . ?
C17 N2 C14 119.3(7) . . ?
O13 N3 O9 120.7(11) . . ?
O13 N3 O14 119.3(12) . . ?
O9 N3 O14 119.9(12) . . ?
O11 N4 O12 122.0(12) . . ?
O11 N4 O10 120.3(13) . . ?
O12 N4 O10 117.3(14) . . ?
C41 N5 C38 124(2) . . ?
C41 N5 C37 122.0(19) . . ?
C38 N5 C37 114(2) . . ?
C40 N6 C42 130(3) . . ?
C40 N6 C39 127(3) . . ?
C42 N6 C39 102(2) . . ?
C28 N7 C27 114.7(8) . . ?
C28 N7 Cd2 121.4(6) . . ?
C27 N7 Cd2 123.9(6) . . ?
C36 N8 C35 119.6(7) . . ?
C36 N8 C5 120.3(7) . . ?
C35 N8 C5 120.1(7) . . ?
C7 O1 Cd2 99.9(5) . . ?
C7 O2 Cd2 84.8(5) . . ?
C1 O3 Cd2 100.9(5) . . ?
C9 O4 Cd2 116.3(8) . . ?
C9 O4 Cd1 87.2(6) . . ?
Cd2 O4 Cd1 102.1(3) . . ?
C9 O5 Cd1 99.6(7) . . ?
C18 O6 Cd1 83.8(5) . . ?
C18 O7 Cd1 100.9(5) . . ?
C1 O8 Cd1 118.0(6) . . ?
N3 O9 Cd1 105.2(7) . . ?
N4 O10 Cd2 98.6(10) . . ?
N4 O11 Cd2 92.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 -158.2(9) . . . . ?
O8 C1 C2 C3 17.3(13) . . . . ?
O3 C1 C2 C4 22.4(13) . . . . ?
O8 C1 C2 C4 -162.1(9) . . . . ?
C4 C2 C3 C8 -0.8(14) . . . 4 ?
C1 C2 C3 C8 179.8(9) . . . 4 ?
C3 C2 C4 C5 -0.7(13) . . . . ?
C1 C2 C4 C5 178.8(8) . . . . ?
C2 C4 C5 C6 3.7(15) . . . . ?
C2 C4 C5 N8 -176.3(8) . . . . ?
C4 C5 C6 C8 -5.0(16) . . . 4 ?
N8 C5 C6 C8 175.0(9) . . . 4 ?
O2 C7 C8 C6 174.7(10) . . . 4_455 ?
O1 C7 C8 C6 -6.8(15) . . . 4_455 ?
O2 C7 C8 C3 -5.0(15) . . . 4_455 ?
O1 C7 C8 C3 173.6(10) . . . 4_455 ?
O5 C9 C10 C11 149.9(12) . . . . ?
O4 C9 C10 C11 -30.4(17) . . . . ?
O5 C9 C10 C15 -33.7(17) . . . . ?
O4 C9 C10 C15 146.0(11) . . . . ?
C15 C10 C11 C12 3.3(17) . . . . ?
C9 C10 C11 C12 179.7(12) . . . . ?
C10 C11 C12 C13 -3.2(18) . . . . ?
C10 C11 C12 C18 178.0(10) . . . 4_455 ?
C11 C12 C13 C14 0.8(17) . . . . ?
C18 C12 C13 C14 179.6(10) 4_455 . . . ?
C12 C13 C14 C15 1.4(15) . . . . ?
C12 C13 C14 N2 -175.9(9) . . . . ?
C13 C14 C15 C10 -1.3(16) . . . . ?
N2 C14 C15 C10 176.2(8) . . . . ?
C11 C10 C15 C14 -1.0(15) . . . . ?
C9 C10 C15 C14 -177.7(9) . . . . ?
N1 C19 C20 C22 0.5(16) . . . . ?
C19 C20 C22 C21 -1.1(15) . . . . ?
C19 C20 C22 C23 -177.1(9) . . . . ?
C26 C21 C22 C20 0.8(17) . . . . ?
C26 C21 C22 C23 176.6(10) . . . . ?
C20 C22 C23 C25 -28.7(14) . . . . ?
C21 C22 C23 C25 155.5(11) . . . . ?
C20 C22 C23 C24 152.9(9) . . . . ?
C21 C22 C23 C24 -23.0(15) . . . . ?
C25 C23 C24 C16 4.1(14) . . . 4_545 ?
C22 C23 C24 C16 -177.4(9) . . . 4_545 ?
C24 C23 C25 C17 -3.8(14) . . . 4_545 ?
C22 C23 C25 C17 177.7(9) . . . 4_545 ?
C22 C21 C26 N1 0(2) . . . . ?
N7 C27 C29 C31 -0.5(18) . . . . ?
N7 C28 C30 C31 -5.3(18) . . . . ?
C27 C29 C31 C30 -1.7(16) . . . . ?
C27 C29 C31 C32 -178.4(10) . . . . ?
C28 C30 C31 C29 4.4(16) . . . . ?
C28 C30 C31 C32 -178.9(10) . . . . ?
C29 C31 C32 C34 150.9(11) . . . . ?
C30 C31 C32 C34 -25.6(14) . . . . ?
C29 C31 C32 C33 -34.8(14) . . . . ?
C30 C31 C32 C33 148.6(10) . . . . ?
C34 C32 C33 C35 2.3(15) . . . 1_545 ?
C31 C32 C33 C35 -172.3(10) . . . 1_545 ?
C33 C32 C34 C36 1.1(15) . . . 1_545 ?
C31 C32 C34 C36 175.7(10) . . . 1_545 ?
C21 C26 N1 C19 -0.7(19) . . . . ?
C21 C26 N1 Cd1 174.4(10) . . . . ?
C20 C19 N1 C26 0.4(16) . . . . ?
C20 C19 N1 Cd1 -175.0(8) . . . . ?
O7 Cd1 N1 C26 -27.1(13) . . . . ?
O5 Cd1 N1 C26 171.6(11) . . . . ?
O9 Cd1 N1 C26 -104.3(11) . . . . ?
O8 Cd1 N1 C26 58.3(11) . . . . ?
O4 Cd1 N1 C26 137.4(10) . . . . ?
O6 Cd1 N1 C26 -23.2(10) . . . . ?
O7 Cd1 N1 C19 147.9(7) . . . . ?
O5 Cd1 N1 C19 -13.4(9) . . . . ?
O9 Cd1 N1 C19 70.7(8) . . . . ?
O8 Cd1 N1 C19 -126.8(8) . . . . ?
O4 Cd1 N1 C19 -47.6(10) . . . . ?
O6 Cd1 N1 C19 151.8(9) . . . . ?
C24 C16 N2 C17 2.8(14) 4_445 . . . ?
C24 C16 N2 C14 -176.3(8) 4_445 . . . ?
C25 C17 N2 C16 -3.1(13) 4_445 . . . ?
C25 C17 N2 C14 176.0(8) 4_445 . . . ?
C13 C14 N2 C16 131.2(9) . . . . ?
C15 C14 N2 C16 -46.4(12) . . . . ?
C13 C14 N2 C17 -48.0(12) . . . . ?
C15 C14 N2 C17 134.4(9) . . . . ?
O15 C41 N5 C38 -172(2) . . . . ?
O15 C41 N5 C37 10(3) . . . . ?
O16 C42 N6 C40 -4(4) . . . . ?
O16 C42 N6 C39 165(2) . . . . ?
C30 C28 N7 C27 2.9(18) . . . . ?
C30 C28 N7 Cd2 -179.4(9) . . . . ?
C29 C27 N7 C28 0.1(16) . . . . ?
C29 C27 N7 Cd2 -177.6(8) . . . . ?
O3 Cd2 N7 C28 158.4(8) . . . . ?
O1 Cd2 N7 C28 -16.7(9) . . . . ?
O4 Cd2 N7 C28 75.3(9) . . . . ?
O10 Cd2 N7 C28 -104.2(9) . . . . ?
O2 Cd2 N7 C28 -15.1(11) . . . . ?
O11 Cd2 N7 C28 -134.7(10) . . . . ?
O3 Cd2 N7 C27 -24.2(11) . . . . ?
O1 Cd2 N7 C27 160.7(9) . . . . ?
O4 Cd2 N7 C27 -107.2(9) . . . . ?
O10 Cd2 N7 C27 73.2(9) . . . . ?
O2 Cd2 N7 C27 162.3(7) . . . . ?
O11 Cd2 N7 C27 42.8(9) . . . . ?
C34 C36 N8 C35 5.6(14) 1_565 . . . ?
C34 C36 N8 C5 -174.0(9) 1_565 . . . ?
C33 C35 N8 C36 -2.1(15) 1_565 . . . ?
C33 C35 N8 C5 177.5(9) 1_565 . . . ?
C6 C5 N8 C36 -136.3(10) . . . . ?
C4 C5 N8 C36 43.8(12) . . . . ?
C6 C5 N8 C35 44.1(13) . . . . ?
C4 C5 N8 C35 -135.9(9) . . . . ?
O2 C7 O1 Cd2 3.3(12) . . . . ?
C8 C7 O1 Cd2 -175.2(8) . . . . ?
O3 Cd2 O1 C7 4.7(11) . . . . ?
N7 Cd2 O1 C7 176.9(7) . . . . ?
O4 Cd2 O1 C7 80.2(7) . . . . ?
O10 Cd2 O1 C7 -66.0(8) . . . . ?
O2 Cd2 O1 C7 -1.7(6) . . . . ?
O11 Cd2 O1 C7 -110.4(7) . . . . ?
O1 C7 O2 Cd2 -2.9(10) . . . . ?
C8 C7 O2 Cd2 175.6(9) . . . . ?
O3 Cd2 O2 C7 -175.1(6) . . . . ?
O1 Cd2 O2 C7 1.7(6) . . . . ?
N7 Cd2 O2 C7 -0.3(8) . . . . ?
O4 Cd2 O2 C7 -95.8(6) . . . . ?
O10 Cd2 O2 C7 109.7(7) . . . . ?
O11 Cd2 O2 C7 102.2(7) . . . . ?
O8 C1 O3 Cd2 -10.1(11) . . . . ?
C2 C1 O3 Cd2 165.2(7) . . . . ?
O1 Cd2 O3 C1 161.2(7) . . . . ?
N7 Cd2 O3 C1 -8.8(8) . . . . ?
O4 Cd2 O3 C1 82.5(7) . . . . ?
O10 Cd2 O3 C1 -124.7(7) . . . . ?
O2 Cd2 O3 C1 166.4(6) . . . . ?
O11 Cd2 O3 C1 -75.4(7) . . . . ?
O5 C9 O4 Cd2 96.9(13) . . . . ?
C10 C9 O4 Cd2 -82.8(11) . . . . ?
O5 C9 O4 Cd1 -5.2(13) . . . . ?
C10 C9 O4 Cd1 175.0(9) . . . . ?
O3 Cd2 O4 C9 -170.1(7) . . . . ?
O1 Cd2 O4 C9 38.6(7) . . . . ?
N7 Cd2 O4 C9 -42.0(7) . . . . ?
O10 Cd2 O4 C9 137.2(7) . . . . ?
O2 Cd2 O4 C9 90.9(7) . . . . ?
O11 Cd2 O4 C9 -121.9(7) . . . . ?
O3 Cd2 O4 Cd1 -77.1(3) . . . . ?
O1 Cd2 O4 Cd1 131.6(3) . . . . ?
N7 Cd2 O4 Cd1 50.9(3) . . . . ?
O10 Cd2 O4 Cd1 -129.8(4) . . . . ?
O2 Cd2 O4 Cd1 -176.2(3) . . . . ?
O11 Cd2 O4 Cd1 -28.9(8) . . . . ?
O7 Cd1 O4 C9 -144.0(7) . . . . ?
N1 Cd1 O4 C9 48.3(8) . . . . ?
O5 Cd1 O4 C9 2.9(7) . . . . ?
O9 Cd1 O4 C9 -50.7(7) . . . . ?
O8 Cd1 O4 C9 140.3(7) . . . . ?
O6 Cd1 O4 C9 -176.4(7) . . . . ?
O7 Cd1 O4 Cd2 99.6(3) . . . . ?
N1 Cd1 O4 Cd2 -68.1(4) . . . . ?
O5 Cd1 O4 Cd2 -113.4(5) . . . . ?
O9 Cd1 O4 Cd2 -167.0(3) . . . . ?
O8 Cd1 O4 Cd2 23.9(2) . . . . ?
O6 Cd1 O4 Cd2 67.3(7) . . . . ?
O4 C9 O5 Cd1 5.8(14) . . . . ?
C10 C9 O5 Cd1 -174.5(8) . . . . ?
O7 Cd1 O5 C9 57.8(13) . . . . ?
N1 Cd1 O5 C9 -146.4(10) . . . . ?
O9 Cd1 O5 C9 131.3(9) . . . . ?
O8 Cd1 O5 C9 -49.1(10) . . . . ?
O4 Cd1 O5 C9 -3.1(8) . . . . ?
O6 Cd1 O5 C9 176.1(8) . . . . ?
O7 C18 O6 Cd1 5.3(12) . . . . ?
C12 C18 O6 Cd1 -177.4(10) 4 . . . ?
O7 Cd1 O6 C18 -3.2(7) . . . . ?
N1 Cd1 O6 C18 -179.4(9) . . . . ?
O5 Cd1 O6 C18 -141.2(10) . . . . ?
O9 Cd1 O6 C18 -95.8(8) . . . . ?
O8 Cd1 O6 C18 79.5(8) . . . . ?
O4 Cd1 O6 C18 37.5(12) . . . . ?
O6 C18 O7 Cd1 -6.4(15) . . . . ?
C12 C18 O7 Cd1 176.3(9) 4 . . . ?
N1 Cd1 O7 C18 8.0(9) . . . . ?
O5 Cd1 O7 C18 156.0(8) . . . . ?
O9 Cd1 O7 C18 83.3(7) . . . . ?
O8 Cd1 O7 C18 -86.4(7) . . . . ?
O4 Cd1 O7 C18 -158.7(7) . . . . ?
O6 Cd1 O7 C18 3.1(7) . . . . ?
O3 C1 O8 Cd1 -87.1(10) . . . . ?
C2 C1 O8 Cd1 97.7(8) . . . . ?
O7 Cd1 O8 C1 -45.8(6) . . . . ?
N1 Cd1 O8 C1 -174.8(6) . . . . ?
O5 Cd1 O8 C1 98.5(6) . . . . ?
O9 Cd1 O8 C1 -82.8(11) . . . . ?
O4 Cd1 O8 C1 62.9(6) . . . . ?
O6 Cd1 O8 C1 -98.5(6) . . . . ?
O13 N3 O9 Cd1 11.3(14) . . . . ?
O14 N3 O9 Cd1 -173.1(11) . . . . ?
O7 Cd1 O9 N3 64.8(8) . . . . ?
N1 Cd1 O9 N3 -163.9(8) . . . . ?
O5 Cd1 O9 N3 -79.8(8) . . . . ?
O8 Cd1 O9 N3 101.4(11) . . . . ?
O4 Cd1 O9 N3 -40.3(9) . . . . ?
O6 Cd1 O9 N3 117.3(8) . . . . ?
O11 N4 O10 Cd2 -5.6(15) . . . . ?
O12 N4 O10 Cd2 -177.9(11) . . . . ?
O3 Cd2 O10 N4 89.0(8) . . . . ?
O1 Cd2 O10 N4 -119.0(8) . . . . ?
N7 Cd2 O10 N4 -38.8(9) . . . . ?
O4 Cd2 O10 N4 142.1(8) . . . . ?
O2 Cd2 O10 N4 -168.3(9) . . . . ?
O11 Cd2 O10 N4 2.9(8) . . . . ?
O12 N4 O11 Cd2 177.1(13) . . . . ?
O10 N4 O11 Cd2 5.2(14) . . . . ?
O3 Cd2 O11 N4 -87.1(9) . . . . ?
O1 Cd2 O11 N4 66.1(10) . . . . ?
N7 Cd2 O11 N4 139.9(10) . . . . ?
O4 Cd2 O11 N4 -135.4(9) . . . . ?
O10 Cd2 O11 N4 -3.0(8) . . . . ?
O2 Cd2 O11 N4 6.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.134
