# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_150106e
_audit_block_doi                 10.5517/cc14b86y
_database_code_depnum_ccdc_archive 'CCDC 1052549'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 Cd N3 O6'
_chemical_formula_weight         575.88

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   7.8040(6)
_cell_length_b                   22.160(2)
_cell_length_c                   27.060(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4679.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3293
_cell_measurement_theta_min      2.258
_cell_measurement_theta_max      21.996

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4085
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4085
_reflns_number_gt                2194
_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)+(0.0974P)²+71.9257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4085
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0923
_refine_ls_wR_factor_ref         0.2660
_refine_ls_wR_factor_gt          0.2187
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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 0.48106(11) -0.03515(5) 0.24510(3) 0.0348(3) Uani 1 1 d . . .
N1 N 0.1875(18) 0.1470(7) -0.0140(4) 0.062(4) Uani 1 1 d . . .
N2 N 0.6672(19) -0.0706(7) 0.3946(4) 0.064(4) Uani 1 1 d . . .
N3 N 0.161(3) 0.0624(16) 0.4105(10) 0.131(8) Uani 1 1 d . . .
O1 O 0.2242(12) 0.0313(5) 0.2526(3) 0.044(2) Uani 1 1 d . . .
O2 O 0.3877(13) 0.0318(5) 0.1867(3) 0.054(3) Uani 1 1 d . . .
O3 O 0.2547(11) 0.1025(5) -0.2429(3) 0.040(2) Uani 1 1 d . . .
O4 O 0.4397(13) 0.0990(5) -0.1819(3) 0.054(3) Uani 1 1 d . . .
O5 O 0.5206(13) -0.0370(5) 0.3272(3) 0.054(3) Uani 1 1 d . . .
O6 O 0.103(4) -0.0230(14) 0.4460(11) 0.216(12) Uani 1 1 d . . .
C1 C 0.114(2) 0.1956(7) -0.0355(5) 0.047(4) Uani 1 1 d . . .
C2 C 0.041(2) 0.2408(7) -0.0060(5) 0.053(4) Uani 1 1 d . . .
H2 H -0.0038 0.2757 -0.0201 0.063 Uiso 1 1 calc R . .
C3 C 0.038(2) 0.2321(7) 0.0441(5) 0.054(4) Uani 1 1 d . . .
H3 H -0.0153 0.2607 0.0640 0.065 Uiso 1 1 calc R . .
C4 C 0.111(2) 0.1823(7) 0.0658(5) 0.048(4) Uani 1 1 d . . .
C5 C 0.182(2) 0.1409(7) 0.0359(5) 0.053(4) Uani 1 1 d . . .
H5 H 0.2293 0.1065 0.0501 0.064 Uiso 1 1 calc R . .
C6 C 0.2689(19) 0.0536(7) 0.2119(5) 0.045(4) Uani 1 1 d . . .
C7 C 0.1720(18) 0.1086(7) 0.1908(4) 0.043(3) Uani 1 1 d . . .
C8 C 0.1911(19) 0.1221(6) 0.1418(5) 0.044(3) Uani 1 1 d . . .
H8 H 0.2649 0.0991 0.1225 0.053 Uiso 1 1 calc R . .
C9 C 0.1014(19) 0.1701(7) 0.1202(5) 0.046(4) Uani 1 1 d . . .
C10 C -0.002(2) 0.2054(7) 0.1512(5) 0.051(4) Uani 1 1 d . . .
H10 H -0.0625 0.2378 0.1381 0.062 Uiso 1 1 calc R . .
C11 C -0.015(2) 0.1925(7) 0.2010(5) 0.054(4) Uani 1 1 d . . .
H11 H -0.0798 0.2176 0.2214 0.065 Uiso 1 1 calc R . .
C12 C 0.0673(19) 0.1419(7) 0.2212(5) 0.047(4) Uani 1 1 d . . .
H12 H 0.0517 0.1312 0.2541 0.056 Uiso 1 1 calc R . .
C13 C 0.3056(19) 0.1189(6) -0.2006(4) 0.042(3) Uani 1 1 d . . .
C14 C 0.1996(18) 0.1616(6) -0.1703(4) 0.042(3) Uani 1 1 d . . .
C15 C 0.2115(18) 0.1621(6) -0.1193(4) 0.042(3) Uani 1 1 d . . .
H15 H 0.2886 0.1363 -0.1038 0.051 Uiso 1 1 calc R . .
C16 C 0.1110(19) 0.2002(7) -0.0908(5) 0.045(4) Uani 1 1 d . . .
C17 C 0.004(2) 0.2403(7) -0.1152(5) 0.052(4) Uani 1 1 d . . .
H17 H -0.0620 0.2671 -0.0970 0.062 Uiso 1 1 calc R . .
C18 C -0.0052(19) 0.2410(7) -0.1658(5) 0.051(4) Uani 1 1 d . . .
H18 H -0.0769 0.2685 -0.1815 0.061 Uiso 1 1 calc R . .
C19 C 0.0899(18) 0.2015(7) -0.1936(5) 0.044(3) Uani 1 1 d . . .
H19 H 0.0807 0.2016 -0.2279 0.053 Uiso 1 1 calc R . .
C20 C 0.625(2) -0.0713(8) 0.3478(5) 0.056(4) Uani 1 1 d . . .
H20 H 0.6771 -0.1003 0.3280 0.067 Uiso 1 1 calc R . .
C21 C 0.596(3) -0.0260(9) 0.4278(6) 0.081(6) Uani 1 1 d . . .
H21A H 0.6810 -0.0143 0.4516 0.121 Uiso 1 1 calc R . .
H21B H 0.4986 -0.0427 0.4446 0.121 Uiso 1 1 calc R . .
H21C H 0.5608 0.0088 0.4092 0.121 Uiso 1 1 calc R . .
C22 C 0.790(2) -0.1143(10) 0.4149(6) 0.084(6) Uani 1 1 d . . .
H22A H 0.8157 -0.1443 0.3904 0.126 Uiso 1 1 calc R . .
H22B H 0.7413 -0.1334 0.4435 0.126 Uiso 1 1 calc R . .
H22C H 0.8935 -0.0938 0.4242 0.126 Uiso 1 1 calc R . .
C23 C 0.136(4) 0.003(2) 0.4068(12) 0.135(11) Uani 1 1 d . . .
H23 H 0.1418 -0.0171 0.3767 0.162 Uiso 1 1 calc R . .
C24 C 0.207(4) 0.0950(16) 0.3651(10) 0.145(11) Uani 1 1 d . . .
H24A H 0.3228 0.0855 0.3561 0.218 Uiso 1 1 calc R . .
H24B H 0.1967 0.1376 0.3706 0.218 Uiso 1 1 calc R . .
H24C H 0.1311 0.0831 0.3389 0.218 Uiso 1 1 calc R . .
C25 C 0.160(4) 0.0973(17) 0.4560(12) 0.171(14) Uani 1 1 d . . .
H25A H 0.0571 0.1208 0.4576 0.257 Uiso 1 1 calc R . .
H25B H 0.2578 0.1236 0.4566 0.257 Uiso 1 1 calc R . .
H25C H 0.1648 0.0704 0.4838 0.257 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
Cd1 O5 2.244(9) . ?
Cd1 O2 2.286(9) . ?
Cd1 O4 2.304(9) 5_655 ?
Cd1 O3 2.391(9) 2 ?
Cd1 O1 2.403(10) 6_656 ?
Cd1 O1 2.496(9) . ?
Cd1 O3 2.546(9) 5_655 ?
N1 C1 1.350(18) . ?
N1 C5 1.359(17) . ?
N2 C20 1.310(17) . ?
N2 C21 1.45(2) . ?
N2 C22 1.47(2) . ?
N3 C23 1.33(4) . ?
N3 C25 1.45(3) . ?
N3 C24 1.47(3) . ?
O1 C6 1.255(15) . ?
O1 Cd1 2.403(10) 6_556 ?
O2 C6 1.248(16) . ?
O3 C13 1.265(14) . ?
O3 Cd1 2.391(9) 2_554 ?
O3 Cd1 2.546(9) 5_655 ?
O4 C13 1.243(16) . ?
O4 Cd1 2.304(9) 5_655 ?
O5 C20 1.243(18) . ?
O6 C23 1.24(3) . ?
C1 C2 1.403(19) . ?
C1 C16 1.501(17) . ?
C2 C3 1.369(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.341(19) . ?
C4 C9 1.500(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.545(19) . ?
C7 C8 1.367(17) . ?
C7 C12 1.374(18) . ?
C8 C9 1.401(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(19) . ?
C10 C11 1.380(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.500(18) . ?
C14 C15 1.383(16) . ?
C14 C19 1.384(19) . ?
C15 C16 1.387(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.38(2) . ?
C17 C18 1.372(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(19) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
O5 Cd1 O2 137.8(4) . . ?
O5 Cd1 O4 133.4(4) . 5_655 ?
O2 Cd1 O4 88.3(4) . 5_655 ?
O5 Cd1 O3 87.7(3) . 2 ?
O2 Cd1 O3 104.7(3) . 2 ?
O4 Cd1 O3 85.7(3) 5_655 2 ?
O5 Cd1 O1 82.9(3) . 6_656 ?
O2 Cd1 O1 82.7(3) . 6_656 ?
O4 Cd1 O1 100.6(3) 5_655 6_656 ?
O3 Cd1 O1 170.6(3) 2 6_656 ?
O5 Cd1 O1 92.4(3) . . ?
O2 Cd1 O1 54.3(3) . . ?
O4 Cd1 O1 129.6(3) 5_655 . ?
O3 Cd1 O1 74.9(3) 2 . ?
O1 Cd1 O1 105.7(4) 6_656 . ?
O5 Cd1 O3 84.3(3) . 5_655 ?
O2 Cd1 O3 128.5(3) . 5_655 ?
O4 Cd1 O3 53.5(3) 5_655 5_655 ?
O3 Cd1 O3 105.1(4) 2 5_655 ?
O1 Cd1 O3 73.7(3) 6_656 5_655 ?
O1 Cd1 O3 176.7(3) . 5_655 ?
C1 N1 C5 119.5(13) . . ?
C20 N2 C21 120.7(16) . . ?
C20 N2 C22 121.3(16) . . ?
C21 N2 C22 118.0(13) . . ?
C23 N3 C25 126(3) . . ?
C23 N3 C24 117(3) . . ?
C25 N3 C24 117(3) . . ?
C6 O1 Cd1 118.9(8) . 6_556 ?
C6 O1 Cd1 86.4(8) . . ?
Cd1 O1 Cd1 105.9(4) 6_556 . ?
C6 O2 Cd1 96.3(8) . . ?
C13 O3 Cd1 123.0(8) . 2_554 ?
C13 O3 Cd1 86.3(8) . 5_655 ?
Cd1 O3 Cd1 104.7(4) 2_554 5_655 ?
C13 O4 Cd1 98.2(8) . 5_655 ?
C20 O5 Cd1 122.9(10) . . ?
N1 C1 C2 119.9(12) . . ?
N1 C1 C16 119.4(13) . . ?
C2 C1 C16 120.7(13) . . ?
C3 C2 C1 117.9(14) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.9(14) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.6(13) . . ?
C5 C4 C9 119.3(13) . . ?
C3 C4 C9 122.9(13) . . ?
C4 C5 N1 123.0(14) . . ?
C4 C5 H5 118.5 . . ?
N1 C5 H5 118.5 . . ?
O2 C6 O1 122.2(13) . . ?
O2 C6 C7 117.9(12) . . ?
O1 C6 C7 119.9(12) . . ?
C8 C7 C12 121.8(13) . . ?
C8 C7 C6 118.6(12) . . ?
C12 C7 C6 119.6(12) . . ?
C7 C8 C9 121.1(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 117.5(12) . . ?
C8 C9 C4 121.4(13) . . ?
C10 C9 C4 121.1(13) . . ?
C11 C10 C9 120.8(13) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.6(13) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 118.0(13) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
O4 C13 O3 122.0(13) . . ?
O4 C13 C14 117.7(11) . . ?
O3 C13 C14 120.2(13) . . ?
C15 C14 C19 119.4(13) . . ?
C15 C14 C13 120.9(13) . . ?
C19 C14 C13 119.7(11) . . ?
C14 C15 C16 121.5(13) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 117.8(12) . . ?
C17 C16 C1 122.0(13) . . ?
C15 C16 C1 120.2(13) . . ?
C18 C17 C16 121.0(14) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.7(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 119.6(13) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
O5 C20 N2 126.2(17) . . ?
O5 C20 H20 116.9 . . ?
N2 C20 H20 116.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 N3 115(4) . . ?
O6 C23 H23 122.3 . . ?
N3 C23 H23 122.3 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.586
_refine_diff_density_min         -3.522
_refine_diff_density_rms         0.217
####################################################################### 
# 
# 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_141228e
_audit_block_doi                 10.5517/cc1j3y9w
_database_code_depnum_ccdc_archive 'CCDC 1403968'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H61 Cd3 N7 O16'
_chemical_formula_weight         1581.45

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.8325(11)
_cell_length_b                   14.5026(13)
_cell_length_c                   21.1003(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.648(2)
_cell_angle_gamma                90.00
_cell_volume                     3558.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4165
_cell_measurement_theta_min      2.415
_cell_measurement_theta_max      18.811

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17846
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6281
_reflns_number_gt                2719
_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)+(0.1646P)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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6281
_refine_ls_number_parameters     558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2935
_refine_ls_wR_factor_gt          0.2514
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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 0.5000 0.0000 0.0000 0.0688(5) Uani 1 2 d S . .
Cd2 Cd 0.57079(8) 0.22745(6) -0.05078(5) 0.0727(4) Uani 1 1 d . . .
N1 N 0.9246(13) -0.1443(9) 0.2477(7) 0.118(5) Uani 1 1 d . . .
N2 N 0.11(2) 0.480(19) 0.019(14) 0.1(3) Uani 0.50 1 d P A 1
N3 N 0.433(10) 0.501(3) -0.091(4) 0.123(17) Uani 0.70(3) 1 d P B 1
N4 N 0.737(3) 0.274(3) -0.199(2) 0.158(13) Uani 0.553(18) 1 d P B 1
N3' N 0.547(14) 0.525(7) -0.103(6) 0.12(4) Uani 0.30(3) 1 d P B 2
N4' N 0.850(6) 0.140(4) -0.124(2) 0.162(16) Uani 0.447(18) 1 d P B 2
O1 O 0.6483(7) 0.1054(6) 0.0175(4) 0.081(2) Uani 1 1 d . . .
O2 O 0.6919(9) 0.2453(6) 0.0518(5) 0.092(3) Uani 1 1 d . . .
O3 O 0.9837(10) -0.5285(8) 0.3960(5) 0.112(4) Uani 1 1 d . . .
O4 O 1.0065(9) -0.6630(7) 0.3551(5) 0.102(3) Uani 1 1 d . . .
O5 O 0.3734(9) 0.0990(7) 0.0100(6) 0.118(4) Uani 1 1 d . . .
O6 O 0.4055(9) 0.2436(7) -0.0130(5) 0.090(3) Uani 1 1 d . . .
O7 O 0.5460(17) 0.3811(9) -0.0770(6) 0.117(4) Uani 1 1 d . . .
O8 O 0.7422(13) 0.2452(13) -0.0930(9) 0.139(5) Uani 1 1 d . . .
C1 C 0.85(4) -0.11(5) 0.19(4) 0.10(6) Uani 0.59(13) 1 d P B 1
C2 C 0.791(8) -0.172(4) 0.152(3) 0.104(18) Uani 0.59(13) 1 d P B 1
H2 H 0.7420 -0.1511 0.1151 0.125 Uiso 0.59(13) 1 calc PR B 1
C3 C 0.804(9) -0.266(3) 0.163(2) 0.10(2) Uani 0.59(13) 1 d P B 1
H3 H 0.7611 -0.3077 0.1349 0.123 Uiso 0.59(13) 1 calc PR B 1
C4 C 0.878(8) -0.299(8) 0.217(6) 0.10(2) Uani 0.59(13) 1 d P B 1
C1' C 0.88(6) -0.11(8) 0.19(5) 0.10(9) Uani 0.41(13) 1 d P B 2
C2' C 0.857(11) -0.172(6) 0.138(5) 0.11(3) Uani 0.41(13) 1 d P B 2
H2' H 0.8245 -0.1514 0.0971 0.131 Uiso 0.41(13) 1 calc PR B 2
C3' C 0.882(12) -0.265(4) 0.147(4) 0.11(3) Uani 0.41(13) 1 d P B 2
H3' H 0.8672 -0.3054 0.1118 0.131 Uiso 0.41(13) 1 calc PR B 2
C4' C 0.928(11) -0.298(11) 0.207(8) 0.10(3) Uani 0.41(13) 1 d P B 2
C5 C 0.9434(16) -0.2370(11) 0.2584(9) 0.114(6) Uani 1 1 d . B .
H5 H 0.9983 -0.2578 0.2928 0.137 Uiso 1 1 calc R C 1
C6 C 0.6995(12) 0.1593(10) 0.0601(7) 0.080(4) Uani 1 1 d . . .
C7 C 0.7703(11) 0.1235(9) 0.1193(7) 0.082(4) Uani 1 1 d . B .
C8 C 0.7843(12) 0.0283(9) 0.1276(7) 0.089(4) Uani 1 1 d . . .
H8 H 0.7503 -0.0115 0.0950 0.107 Uiso 1 1 calc R B .
C9 C 0.8504(14) -0.0085(9) 0.1858(8) 0.094(5) Uani 1 1 d . B .
C10 C 0.8944(14) 0.0512(10) 0.2317(8) 0.103(5) Uani 1 1 d . . .
H10 H 0.9391 0.0279 0.2692 0.123 Uiso 1 1 calc R B .
C11 C 0.8779(13) 0.1480(10) 0.2272(7) 0.093(5) Uani 1 1 d . B .
H11 H 0.9084 0.1868 0.2611 0.112 Uiso 1 1 calc R . .
C12 C 0.8168(13) 0.1816(10) 0.1723(7) 0.091(4) Uani 1 1 d . . .
H12 H 0.8043 0.2448 0.1686 0.110 Uiso 1 1 calc R B .
C13 C 0.9874(14) -0.5790(12) 0.3514(8) 0.095(5) Uani 1 1 d . . .
C14 C 0.9663(14) -0.5337(10) 0.2865(7) 0.094(4) Uani 1 1 d . . .
C15 C 0.9456(14) -0.4402(10) 0.2776(7) 0.098(5) Uani 1 1 d . B .
H15 H 0.9425 -0.4038 0.3136 0.118 Uiso 1 1 calc R . .
C16 C 0.9300(17) -0.4007(11) 0.2206(8) 0.115(6) Uani 1 1 d . . .
C17 C 0.9356(19) -0.4479(13) 0.1683(9) 0.139(7) Uani 1 1 d . B .
H17 H 0.9344 -0.4180 0.1292 0.167 Uiso 1 1 calc R . .
C18 C 0.9438(19) -0.5464(13) 0.1725(9) 0.134(7) Uani 1 1 d . . .
H18 H 0.9292 -0.5836 0.1360 0.161 Uiso 1 1 calc R B .
C19 C 0.9749(17) -0.5835(12) 0.2343(8) 0.122(6) Uani 1 1 d . B .
H19 H 1.0020 -0.6437 0.2393 0.146 Uiso 1 1 calc R . .
C20 C 0.0375(17) 0.4105(14) 0.0128(10) 0.110(6) Uani 1 1 d . . .
C21 C 0.11(3) 0.48(2) 0.019(17) 0.1(4) Uani 0.50 1 d P A 2
H21 H 0.1889 0.4686 0.0337 0.138 Uiso 0.50 1 calc PR A 2
C22 C 0.0758(14) 0.5732(12) 0.0057(8) 0.111(6) Uani 1 1 d . . .
H22 H 0.1291 0.6209 0.0094 0.133 Uiso 1 1 calc R A 1
C23 C 0.3512(14) 0.1834(11) 0.0059(8) 0.091(5) Uani 1 1 d . . .
C24 C 0.2371(15) 0.2057(11) 0.0221(9) 0.105(5) Uani 1 1 d . A .
C25 C 0.1925(13) 0.2941(10) 0.0115(8) 0.097(5) Uani 1 1 d . . .
H25 H 0.2364 0.3389 -0.0041 0.117 Uiso 1 1 calc R A .
C26 C 0.0832(16) 0.3182(13) 0.0236(9) 0.113(6) Uani 1 1 d . A .
C27 C 0.0159(17) 0.2484(14) 0.0457(10) 0.125(7) Uani 1 1 d . . .
H27 H -0.0577 0.2629 0.0523 0.150 Uiso 1 1 calc R A .
C28 C 0.0549(17) 0.1622(15) 0.0574(11) 0.140(7) Uani 1 1 d . A .
H28 H 0.0100 0.1175 0.0725 0.168 Uiso 1 1 calc R . .
C29 C 0.1724(16) 0.1398(13) 0.0455(10) 0.126(6) Uani 1 1 d . . .
H29 H 0.2020 0.0808 0.0541 0.151 Uiso 1 1 calc R A .
C30 C 0.447(3) 0.411(2) -0.0838(12) 0.112(10) Uani 0.70(3) 1 d P B 1
H30 H 0.3852 0.3713 -0.0837 0.134 Uiso 0.70(3) 1 calc PR B 1
C31 C 0.529(9) 0.566(4) -0.090(3) 0.125(18) Uani 0.70(3) 1 d P B 1
H31A H 0.5744 0.5670 -0.0470 0.188 Uiso 0.70(3) 1 calc PR B 1
H31B H 0.4984 0.6265 -0.1007 0.188 Uiso 0.70(3) 1 calc PR B 1
H31C H 0.5753 0.5470 -0.1199 0.188 Uiso 0.70(3) 1 calc PR B 1
C32 C 0.320(4) 0.545(2) -0.0970(16) 0.148(14) Uani 0.70(3) 1 d P B 1
H32A H 0.2704 0.5223 -0.1351 0.222 Uiso 0.70(3) 1 calc PR B 1
H32B H 0.3282 0.6102 -0.0999 0.222 Uiso 0.70(3) 1 calc PR B 1
H32C H 0.2877 0.5297 -0.0598 0.222 Uiso 0.70(3) 1 calc PR B 1
C33 C 0.749(4) 0.219(5) -0.149(3) 0.142(15) Uani 0.553(18) 1 d P B 1
H33 H 0.7640 0.1574 -0.1547 0.171 Uiso 0.553(18) 1 calc PR B 1
C34 C 0.745(4) 0.242(3) -0.265(3) 0.19(2) Uani 0.553(18) 1 d P B 1
H34D H 0.7896 0.1867 -0.2619 0.278 Uiso 0.553(18) 1 calc PR B 1
H34E H 0.7820 0.2891 -0.2860 0.278 Uiso 0.553(18) 1 calc PR B 1
H34F H 0.6695 0.2310 -0.2888 0.278 Uiso 0.553(18) 1 calc PR B 1
C35 C 0.714(3) 0.374(3) -0.200(2) 0.180(18) Uani 0.553(18) 1 d P B 1
H35A H 0.6402 0.3849 -0.1880 0.271 Uiso 0.553(18) 1 calc PR B 1
H35B H 0.7140 0.3979 -0.2420 0.271 Uiso 0.553(18) 1 calc PR B 1
H35C H 0.7725 0.4043 -0.1691 0.271 Uiso 0.553(18) 1 calc PR B 1
C30' C 0.600(7) 0.444(6) -0.096(3) 0.12(3) Uani 0.30(3) 1 d P B 2
H30' H 0.6730 0.4350 -0.1060 0.144 Uiso 0.30(3) 1 calc PR B 2
C31' C 0.43(3) 0.541(12) -0.091(10) 0.13(5) Uani 0.30(3) 1 d P B 2
H31D H 0.3750 0.5175 -0.1260 0.188 Uiso 0.30(3) 1 calc PR B 2
H31E H 0.4186 0.6064 -0.0866 0.188 Uiso 0.30(3) 1 calc PR B 2
H31F H 0.4211 0.5109 -0.0515 0.188 Uiso 0.30(3) 1 calc PR B 2
C32' C 0.601(7) 0.603(5) -0.130(4) 0.13(3) Uani 0.30(3) 1 d P B 2
H32D H 0.6204 0.6498 -0.0973 0.200 Uiso 0.30(3) 1 calc PR B 2
H32E H 0.5493 0.6278 -0.1660 0.200 Uiso 0.30(3) 1 calc PR B 2
H32F H 0.6702 0.5823 -0.1433 0.200 Uiso 0.30(3) 1 calc PR B 2
C33' C 0.751(6) 0.165(4) -0.110(3) 0.123(16) Uani 0.447(18) 1 d P B 2
H33' H 0.6903 0.1232 -0.1119 0.148 Uiso 0.447(18) 1 calc PR B 2
C34' C 0.862(5) 0.044(5) -0.145(3) 0.19(2) Uani 0.447(18) 1 d P B 2
H34A H 0.7932 0.0103 -0.1430 0.289 Uiso 0.447(18) 1 calc PR B 2
H34B H 0.9263 0.0156 -0.1178 0.289 Uiso 0.447(18) 1 calc PR B 2
H34C H 0.8748 0.0441 -0.1890 0.289 Uiso 0.447(18) 1 calc PR B 2
C35' C 0.947(5) 0.203(4) -0.121(3) 0.18(2) Uani 0.447(18) 1 d P B 2
H35D H 0.9194 0.2657 -0.1233 0.271 Uiso 0.447(18) 1 calc PR B 2
H35E H 0.9860 0.1916 -0.1562 0.271 Uiso 0.447(18) 1 calc PR B 2
H35F H 0.9998 0.1946 -0.0809 0.271 Uiso 0.447(18) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.114(9) 3_655 ?
Cd1 O5 2.114(9) . ?
Cd1 O3 2.206(12) 4 ?
Cd1 O3 2.206(12) 2_655 ?
Cd1 O1 2.304(9) 3_655 ?
Cd1 O1 2.304(9) . ?
Cd2 O4 2.200(10) 4 ?
Cd2 O6 2.257(10) . ?
Cd2 O7 2.301(13) . ?
Cd2 O1 2.358(8) . ?
Cd2 O8 2.375(17) . ?
Cd2 O2 2.379(9) . ?
Cd2 C6 2.730(14) . ?
N1 C1 1.4(7) . ?
N1 C1' 1.4(11) . ?
N1 C5 1.375(18) . ?
N2 C20 1.3(3) . ?
N2 C22 1.4(3) . ?
N3 C30 1.33(5) . ?
N3 C31 1.47(15) . ?
N3 C32 1.47(10) . ?
N4 C33 1.31(6) . ?
N4 C35 1.47(5) . ?
N4 C34 1.49(5) . ?
N3' C30' 1.33(12) . ?
N3' C31' 1.5(4) . ?
N3' C32' 1.47(18) . ?
N4' C33' 1.32(7) . ?
N4' C35' 1.47(7) . ?
N4' C34' 1.47(7) . ?
O1 C6 1.259(15) . ?
O2 C6 1.261(14) . ?
O3 C13 1.199(17) . ?
O3 Cd1 2.206(12) 2_645 ?
O4 C13 1.239(17) . ?
O4 Cd2 2.200(10) 4_656 ?
O5 C23 1.252(16) . ?
O6 C23 1.195(17) . ?
O7 C30' 1.22(9) . ?
O7 C30 1.23(3) . ?
O8 C33' 1.23(6) . ?
O8 C33 1.25(6) . ?
C1 C2 1.4(8) . ?
C1 C9 1.5(8) . ?
C2 C3 1.38(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(11) . ?
C4 C16 1.60(11) . ?
C1' C2' 1.4(12) . ?
C1' C9 1.5(11) . ?
C2' C3' 1.38(9) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.38(18) . ?
C3' H3' 0.9300 . ?
C4' C5 1.38(17) . ?
C4' C16 1.52(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.464(17) . ?
C7 C8 1.397(17) . ?
C7 C12 1.428(18) . ?
C8 C9 1.433(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.331(19) . ?
C10 C11 1.419(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.337(18) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.498(19) . ?
C14 C19 1.34(2) . ?
C14 C15 1.385(19) . ?
C15 C16 1.316(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.31(2) . ?
C17 C18 1.43(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.3(4) . ?
C20 C22 1.35(2) 3_565 ?
C20 C26 1.45(2) . ?
C21 C22 1.4(3) . ?
C21 H21 0.9300 . ?
C22 C20 1.35(2) 3_565 ?
C22 H22 0.9300 . ?
C23 C24 1.49(2) . ?
C24 C29 1.37(2) . ?
C24 C25 1.389(19) . ?
C25 C26 1.41(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.42(3) . ?
C27 C28 1.34(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.49(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C30' H30' 0.9300 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33' H33' 0.9300 . ?
C34' H34A 0.9600 . ?
C34' H34B 0.9600 . ?
C34' H34C 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?

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
O5 Cd1 O5 180.0(7) 3_655 . ?
O5 Cd1 O3 87.8(4) 3_655 4 ?
O5 Cd1 O3 92.2(4) . 4 ?
O5 Cd1 O3 92.2(4) 3_655 2_655 ?
O5 Cd1 O3 87.8(4) . 2_655 ?
O3 Cd1 O3 180.0(9) 4 2_655 ?
O5 Cd1 O1 93.8(4) 3_655 3_655 ?
O5 Cd1 O1 86.2(4) . 3_655 ?
O3 Cd1 O1 92.3(4) 4 3_655 ?
O3 Cd1 O1 87.7(4) 2_655 3_655 ?
O5 Cd1 O1 86.2(4) 3_655 . ?
O5 Cd1 O1 93.8(4) . . ?
O3 Cd1 O1 87.7(4) 4 . ?
O3 Cd1 O1 92.3(4) 2_655 . ?
O1 Cd1 O1 180.0(4) 3_655 . ?
O4 Cd2 O6 100.7(4) 4 . ?
O4 Cd2 O7 100.7(4) 4 . ?
O6 Cd2 O7 84.5(6) . . ?
O4 Cd2 O1 105.3(3) 4 . ?
O6 Cd2 O1 97.3(3) . . ?
O7 Cd2 O1 153.1(4) . . ?
O4 Cd2 O8 83.4(5) 4 . ?
O6 Cd2 O8 167.7(5) . . ?
O7 Cd2 O8 83.4(7) . . ?
O1 Cd2 O8 92.8(5) . . ?
O4 Cd2 O2 156.6(4) 4 . ?
O6 Cd2 O2 94.7(4) . . ?
O7 Cd2 O2 98.2(4) . . ?
O1 Cd2 O2 54.9(3) . . ?
O8 Cd2 O2 85.2(5) . . ?
O4 Cd2 C6 131.7(4) 4 . ?
O6 Cd2 C6 96.7(4) . . ?
O7 Cd2 C6 125.6(5) . . ?
O1 Cd2 C6 27.4(3) . . ?
O8 Cd2 C6 88.9(6) . . ?
O2 Cd2 C6 27.5(3) . . ?
C1 N1 C1' 15(10) . . ?
C1 N1 C5 122(10) . . ?
C1' N1 C5 122(10) . . ?
C20 N2 C22 123(10) . . ?
C30 N3 C31 124(9) . . ?
C30 N3 C32 122(7) . . ?
C31 N3 C32 114(5) . . ?
C33 N4 C35 127(5) . . ?
C33 N4 C34 123(5) . . ?
C35 N4 C34 110(4) . . ?
C30' N3' C31' 125(10) . . ?
C30' N3' C32' 119(10) . . ?
C31' N3' C32' 116(10) . . ?
C33' N4' C35' 123(5) . . ?
C33' N4' C34' 118(6) . . ?
C35' N4' C34' 119(6) . . ?
C6 O1 Cd1 141.1(9) . . ?
C6 O1 Cd2 93.0(8) . . ?
Cd1 O1 Cd2 101.6(3) . . ?
C6 O2 Cd2 92.0(8) . . ?
C13 O3 Cd1 152.4(11) . 2_645 ?
C13 O4 Cd2 120.2(10) . 4_656 ?
C23 O5 Cd1 143.2(11) . . ?
C23 O6 Cd2 126.6(9) . . ?
C30' O7 C30 104(4) . . ?
C30' O7 Cd2 138(4) . . ?
C30 O7 Cd2 116.2(19) . . ?
C33' O8 C33 55(3) . . ?
C33' O8 Cd2 97(3) . . ?
C33 O8 Cd2 122(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120(8) . . ?
C3 C4 C16 123(8) . . ?
C5 C4 C16 114(7) . . ?
N1 C1' C2' 117(10) . . ?
C1' C2' C3' 122(10) . . ?
C1' C2' H2' 118.9 . . ?
C3' C2' H2' 118.9 . . ?
C4' C3' C2' 120(9) . . ?
C4' C3' H3' 120.1 . . ?
C2' C3' H3' 120.1 . . ?
C3' C4' C5 119(10) . . ?
C3' C4' C16 120(10) . . ?
C5 C4' C16 119(10) . . ?
N1 C5 C4' 120(7) . . ?
N1 C5 C4 118(5) . . ?
C4' C5 C4 27(6) . . ?
N1 C5 H5 120.9 . . ?
C4' C5 H5 112.1 . . ?
C4 C5 H5 120.9 . . ?
O1 C6 O2 120.2(13) . . ?
O1 C6 C7 120.8(12) . . ?
O2 C6 C7 119.0(13) . . ?
O1 C6 Cd2 59.6(7) . . ?
O2 C6 Cd2 60.6(7) . . ?
C7 C6 Cd2 179.0(11) . . ?
C8 C7 C12 117.8(12) . . ?
C8 C7 C6 119.5(12) . . ?
C12 C7 C6 122.4(12) . . ?
C7 C8 C9 120.6(13) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 117.4(13) . . ?
C1 C9 C1' 14(10) . . ?
C9 C10 C11 124.4(14) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C12 C11 C10 117.7(14) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C7 122.1(13) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
O3 C13 O4 125.7(15) . . ?
O3 C13 C14 115.2(15) . . ?
O4 C13 C14 119.1(16) . . ?
C19 C14 C15 117.2(14) . . ?
C19 C14 C13 119.4(15) . . ?
C15 C14 C13 123.2(14) . . ?
C16 C15 C14 122.8(15) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C15 121.5(17) . . ?
C17 C16 C4' 111(7) . . ?
C15 C16 C4' 126(7) . . ?
C17 C16 C4 121(5) . . ?
C15 C16 C4 116(5) . . ?
C4' C16 C4 24(5) . . ?
C16 C17 C18 118.9(18) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 116.4(16) . . ?
C19 C18 H18 121.8 . . ?
C17 C18 H18 121.8 . . ?
C14 C19 C18 121.0(17) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N2 C20 C21 0(10) . . ?
N2 C20 C22 120(10) . 3_565 ?
C21 C20 C22 120(10) . 3_565 ?
N2 C20 C26 118(10) . . ?
C21 C20 C26 118(10) . . ?
C22 C20 C26 122(2) 3_565 . ?
C20 C21 C22 123(10) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C20 C22 C21 118(10) 3_565 . ?
C20 C22 N2 118(10) 3_565 . ?
C21 C22 N2 0(10) . . ?
C20 C22 H22 121.2 3_565 . ?
C21 C22 H22 121.0 . . ?
N2 C22 H22 121.2 . . ?
O6 C23 O5 128.2(15) . . ?
O6 C23 C24 119.0(13) . . ?
O5 C23 C24 112.6(16) . . ?
C29 C24 C25 118.7(15) . . ?
C29 C24 C23 121.5(15) . . ?
C25 C24 C23 119.8(15) . . ?
C24 C25 C26 122.3(16) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 118.2(15) . . ?
C25 C26 C20 122.1(18) . . ?
C27 C26 C20 119.8(17) . . ?
C28 C27 C26 122.1(17) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.1(18) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C24 C29 C28 120.5(16) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
O7 C30 N3 117(5) . . ?
O7 C30 H30 121.5 . . ?
N3 C30 H30 121.5 . . ?
O8 C33 N4 124(6) . . ?
O8 C33 H33 118.0 . . ?
N4 C33 H33 118.0 . . ?
O7 C30' N3' 115(10) . . ?
O7 C30' H30' 122.6 . . ?
N3' C30' H30' 122.6 . . ?
N3' C31' H31D 109.5 . . ?
N3' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
N3' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N3' C32' H32D 109.5 . . ?
N3' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
N3' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
O8 C33' N4' 117(5) . . ?
O8 C33' H33' 121.5 . . ?
N4' C33' H33' 121.5 . . ?
N4' C34' H34A 109.5 . . ?
N4' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
N4' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
N4' C35' H35D 109.5 . . ?
N4' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
N4' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.059
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.162
