# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1437553'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H39 I Cd2 N3 O14'
_chemical_formula_sum            'C32 H39 Cd2 I N3 O14'
_chemical_formula_weight         1041.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'

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

_cell_length_a                   18.8813(5)
_cell_length_b                   19.5703(6)
_cell_length_c                   10.2880(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3801.55(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    294
_cell_measurement_reflns_used    4350
_cell_measurement_theta_min      4.2950
_cell_measurement_theta_max      74.4680

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2052
_exptl_absorpt_coefficient_mu    15.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;     
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      294
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9708
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.30
_diffrn_reflns_theta_max         74.60
_reflns_number_total             6250
_reflns_number_gt                5751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_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)+(0.0972P)²+21.4349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(14)
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     457
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_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
I1 I -0.08856(4) 0.92721(4) 0.17412(10) 0.0463(2) Uani 1 1 d . . .
Cd1 Cd -0.00165(4) 0.80126(3) 0.19055(6) 0.02263(16) Uani 1 1 d . . .
O1 O -0.0178(4) 0.8049(4) 0.4450(8) 0.035(2) Uani 1 1 d . . .
N1 N -0.1050(4) 0.7385(5) 0.1735(10) 0.0301(19) Uani 1 1 d . . .
C1 C -0.1501(6) 0.7463(6) 0.0750(12) 0.033(2) Uani 1 1 d . . .
H1 H -0.1380 0.7766 0.0063 0.039 Uiso 1 1 calc R . .
O1W O -0.0515(4) 0.9336(4) 0.5271(8) 0.0310(16) Uani 1 1 d . . .
O2W O 0.5777(4) 0.9097(4) 0.6667(10) 0.0403(19) Uani 1 1 d . . .
O3W O 0.1905(6) 1.0541(6) 0.6196(12) 0.064(3) Uiso 1 1 d . . .
O4W O 0.1598(9) 0.6448(9) 1.1238(17) 0.102(5) Uiso 1 1 d . . .
O5W O -0.7150(9) 0.5693(10) 0.1082(18) 0.108(5) Uiso 1 1 d . . .
Cd2 Cd 0.0000 1.0000 0.35827(9) 0.0285(2) Uani 1 2 d S . .
O2 O 0.0471(5) 0.7276(4) 0.3485(8) 0.0334(17) Uani 1 1 d . . .
N2 N -0.4314(4) 0.5685(4) 0.1727(9) 0.0229(16) Uani 1 1 d . . .
C2 C -0.1219(6) 0.6948(8) 0.2696(14) 0.047(4) Uani 1 1 d . . .
H2 H -0.0900 0.6895 0.3402 0.057 Uiso 1 1 calc R . .
Cd3 Cd 0.5000 1.0000 0.64975(10) 0.0325(2) Uani 1 2 d S . .
O3 O -0.0111(5) 0.8041(4) 0.9423(8) 0.040(2) Uani 1 1 d . . .
N3 N 0.4035(16) 0.9483(11) 1.0262(17) 0.117(8) Uani 1 1 d . . .
C3 C -0.2137(6) 0.7118(6) 0.0697(12) 0.035(3) Uani 1 1 d . . .
H3 H -0.2446 0.7187 -0.0019 0.042 Uiso 1 1 calc R . .
O4 O 0.0640(6) 0.7404(5) 1.0395(8) 0.048(2) Uani 1 1 d . . .
C4 C -0.1850(7) 0.6568(8) 0.2694(15) 0.049(4) Uani 1 1 d . . .
H4 H -0.1951 0.6249 0.3365 0.059 Uiso 1 1 calc R . .
O5 O 0.0964(4) 0.8669(4) 0.2224(7) 0.0299(16) Uani 1 1 d . . .
C5 C -0.2326(5) 0.6676(5) 0.1665(12) 0.027(2) Uani 1 1 d . . .
O6 O 0.0942(4) 0.9326(4) 0.4008(8) 0.0345(17) Uani 1 1 d . . .
C6 C -0.3017(5) 0.6307(5) 0.1705(12) 0.024(2) Uani 1 1 d . . .
O7 O 0.3332(5) 1.0213(5) 0.5272(13) 0.060(3) Uani 1 1 d . . .
C7 C -0.3362(6) 0.6151(6) 0.0546(12) 0.030(2) Uani 1 1 d . . .
H7 H -0.3147 0.6259 -0.0264 0.036 Uiso 1 1 calc R . .
O8 O 0.4251(5) 0.9497(5) 0.5088(11) 0.050(3) Uani 1 1 d . . .
C8 C -0.3344(6) 0.6148(6) 0.2849(11) 0.030(2) Uani 1 1 d . . .
H8 H -0.3121 0.6265 0.3646 0.036 Uiso 1 1 calc R . .
O9 O 0.4422(7) 0.9481(7) 0.8234(16) 0.087(4) Uani 1 1 d . . .
C9 C -0.4005(6) 0.5842(5) 0.0576(11) 0.026(2) Uani 1 1 d . . .
H9 H -0.4240 0.5736 -0.0214 0.032 Uiso 1 1 calc R . .
C10 C -0.4003(6) 0.5815(5) 0.2878(11) 0.028(2) Uani 1 1 d . . .
H10 H -0.4219 0.5687 0.3675 0.034 Uiso 1 1 calc R . .
C11 C -0.5037(6) 0.5385(5) 0.1737(12) 0.030(2) Uani 1 1 d . . .
H11A H -0.5303 0.5536 0.0959 0.036 Uiso 1 1 calc R . .
H11B H -0.5297 0.5536 0.2521 0.036 Uiso 1 1 calc R . .
C12 C 0.0278(6) 0.7603(6) 0.4496(10) 0.028(2) Uani 1 1 d . . .
C13 C 0.0631(5) 0.7416(6) 0.5725(10) 0.024(2) Uani 1 1 d . . .
C14 C 0.0349(5) 0.7598(5) 0.6953(11) 0.024(2) Uani 1 1 d . . .
H14 H -0.0074 0.7860 0.6993 0.029 Uiso 1 1 calc R . .
C15 C 0.0674(5) 0.7405(5) 0.8076(11) 0.026(2) Uani 1 1 d . . .
C16 C 0.0376(7) 0.7636(5) 0.9385(11) 0.030(2) Uani 1 1 d . . .
C17 C 0.1306(6) 0.7049(6) 0.8030(11) 0.033(2) Uani 1 1 d . . .
H17 H 0.1532 0.6924 0.8821 0.040 Uiso 1 1 calc R . .
C18 C 0.1620(6) 0.6868(6) 0.6856(13) 0.035(3) Uani 1 1 d . . .
C19 C 0.2322(7) 0.6482(8) 0.6802(17) 0.057(4) Uani 1 1 d . . .
H19A H 0.2279 0.6095 0.6204 0.085 Uiso 1 1 calc R . .
H19B H 0.2442 0.6314 0.7672 0.085 Uiso 1 1 calc R . .
H19C H 0.2696 0.6790 0.6496 0.085 Uiso 1 1 calc R . .
C20 C 0.1276(6) 0.7059(6) 0.5717(11) 0.032(2) Uani 1 1 d . . .
H20 H 0.1484 0.6944 0.4905 0.038 Uiso 1 1 calc R . .
C21 C 0.1243(5) 0.8935(5) 0.3181(11) 0.0209(18) Uani 1 1 d . . .
C22 C 0.2011(5) 0.8793(5) 0.3416(9) 0.0200(19) Uani 1 1 d . . .
C23 C 0.2284(6) 0.8161(5) 0.3086(12) 0.029(2) Uani 1 1 d . . .
H23 H 0.1983 0.7833 0.2689 0.034 Uiso 1 1 calc R . .
C24 C 0.2990(6) 0.7996(6) 0.3323(14) 0.036(3) Uani 1 1 d . . .
C25 C 0.3297(8) 0.7307(7) 0.305(2) 0.069(5) Uani 1 1 d . . .
H25A H 0.3599 0.7167 0.3778 0.103 Uiso 1 1 calc R . .
H25B H 0.3581 0.7327 0.2253 0.103 Uiso 1 1 calc R . .
H25C H 0.2914 0.6975 0.2938 0.103 Uiso 1 1 calc R . .
C26 C 0.3434(6) 0.8500(6) 0.3880(12) 0.032(2) Uani 1 1 d . . .
H26 H 0.3920 0.8403 0.4028 0.039 Uiso 1 1 calc R . .
C27 C 0.3157(6) 0.9145(6) 0.4215(11) 0.028(2) Uani 1 1 d . . .
C28 C 0.3624(6) 0.9670(7) 0.4933(12) 0.034(3) Uani 1 1 d . . .
C29 C 0.2443(5) 0.9293(5) 0.3992(11) 0.025(2) Uani 1 1 d . . .
H29 H 0.2252 0.9725 0.4227 0.030 Uiso 1 1 calc R . .
C30 C 0.4035(17) 0.9679(15) 0.898(3) 0.118(9) Uani 1 1 d U . .
C31 C 0.345(2) 0.975(2) 1.099(4) 0.165(15) Uani 1 1 d U . .
C32 C 0.4482(17) 0.9048(16) 1.084(3) 0.120(9) Uani 1 1 d U . .


_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
I1 Cd2 2.9007(11) . ?
I1 Cd1 2.9659(11) . ?
Cd1 O5 2.277(7) . ?
Cd1 N1 2.312(8) . ?
Cd1 O4 2.317(9) 1_554 ?
Cd1 O2 2.359(8) . ?
Cd1 O3 2.561(8) 1_554 ?
Cd1 O1 2.636(9) . ?
O1 C12 1.228(14) . ?
N1 C1 1.332(14) . ?
N1 C2 1.345(16) . ?
C1 C3 1.380(15) . ?
O1W Cd2 2.377(8) . ?
O2W Cd3 2.303(8) . ?
Cd2 O6 2.257(8) 2_575 ?
Cd2 O6 2.257(8) . ?
Cd2 O1W 2.377(8) 2_575 ?
Cd2 I1 2.9007(11) 2_575 ?
O2 C12 1.275(14) . ?
N2 C10 1.346(14) . ?
N2 C9 1.355(14) . ?
N2 C11 1.486(12) . ?
C2 C4 1.404(16) . ?
Cd3 O8 2.252(9) . ?
Cd3 O8 2.252(9) 2_675 ?
Cd3 O2W 2.303(8) 2_675 ?
Cd3 O9 2.327(14) 2_675 ?
Cd3 O9 2.327(14) . ?
O3 C16 1.214(15) . ?
O3 Cd1 2.561(8) 1_556 ?
N3 C32 1.34(4) . ?
N3 C30 1.37(3) . ?
N3 C31 1.43(4) . ?
C3 C5 1.366(17) . ?
O4 C16 1.238(16) . ?
O4 Cd1 2.317(9) 1_556 ?
C4 C5 1.405(17) . ?
O5 C21 1.233(13) . ?
C5 C6 1.491(12) . ?
O6 C21 1.277(13) . ?
C6 C8 1.367(16) . ?
C6 C7 1.393(16) . ?
O7 C28 1.247(16) . ?
C7 C9 1.356(15) . ?
O8 C28 1.241(16) . ?
C8 C10 1.403(14) . ?
O9 C30 1.13(3) . ?
C11 C11 1.512(18) 2_465 ?
C12 C13 1.476(15) . ?
C13 C20 1.403(14) . ?
C13 C14 1.417(15) . ?
C14 C15 1.361(16) . ?
C15 C17 1.384(16) . ?
C15 C16 1.528(15) . ?
C17 C18 1.391(18) . ?
C18 C20 1.392(17) . ?
C18 C19 1.527(16) . ?
C21 C22 1.496(12) . ?
C22 C23 1.382(14) . ?
C22 C29 1.404(13) . ?
C23 C24 1.394(15) . ?
C24 C26 1.416(16) . ?
C24 C25 1.494(17) . ?
C26 C27 1.410(17) . ?
C27 C29 1.398(14) . ?
C27 C28 1.543(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
Cd2 I1 Cd1 92.98(3) . . ?
O5 Cd1 N1 175.3(3) . . ?
O5 Cd1 O4 87.2(3) . 1_554 ?
N1 Cd1 O4 97.3(4) . 1_554 ?
O5 Cd1 O2 85.9(3) . . ?
N1 Cd1 O2 93.3(3) . . ?
O4 Cd1 O2 86.5(3) 1_554 . ?
O5 Cd1 O3 100.8(3) . 1_554 ?
N1 Cd1 O3 82.9(3) . 1_554 ?
O4 Cd1 O3 51.6(3) 1_554 1_554 ?
O2 Cd1 O3 136.7(3) . 1_554 ?
O5 Cd1 O1 86.3(3) . . ?
N1 Cd1 O1 89.5(3) . . ?
O4 Cd1 O1 137.9(3) 1_554 . ?
O2 Cd1 O1 51.5(3) . . ?
O3 Cd1 O1 169.0(3) 1_554 . ?
O5 Cd1 I1 89.4(2) . . ?
N1 Cd1 I1 88.3(2) . . ?
O4 Cd1 I1 133.2(2) 1_554 . ?
O2 Cd1 I1 139.7(2) . . ?
O3 Cd1 I1 83.49(19) 1_554 . ?
O1 Cd1 I1 88.27(17) . . ?
C12 O1 Cd1 86.4(7) . . ?
C1 N1 C2 118.7(9) . . ?
C1 N1 Cd1 122.4(7) . . ?
C2 N1 Cd1 118.8(8) . . ?
N1 C1 C3 122.0(10) . . ?
O6 Cd2 O6 157.6(4) 2_575 . ?
O6 Cd2 O1W 82.0(3) 2_575 2_575 ?
O6 Cd2 O1W 81.7(3) . 2_575 ?
O6 Cd2 O1W 81.7(3) 2_575 . ?
O6 Cd2 O1W 82.0(3) . . ?
O1W Cd2 O1W 86.1(4) 2_575 . ?
O6 Cd2 I1 87.7(2) 2_575 . ?
O6 Cd2 I1 107.1(2) . . ?
O1W Cd2 I1 168.92(19) 2_575 . ?
O1W Cd2 I1 88.46(19) . . ?
O6 Cd2 I1 107.1(2) 2_575 2_575 ?
O6 Cd2 I1 87.7(2) . 2_575 ?
O1W Cd2 I1 88.46(19) 2_575 2_575 ?
O1W Cd2 I1 168.92(19) . 2_575 ?
I1 Cd2 I1 98.45(5) . 2_575 ?
C12 O2 Cd1 98.2(7) . . ?
C10 N2 C9 122.5(8) . . ?
C10 N2 C11 118.0(9) . . ?
C9 N2 C11 119.4(9) . . ?
N1 C2 C4 122.5(12) . . ?
O8 Cd3 O8 99.9(5) . 2_675 ?
O8 Cd3 O2W 96.5(3) . . ?
O8 Cd3 O2W 89.1(3) 2_675 . ?
O8 Cd3 O2W 89.1(3) . 2_675 ?
O8 Cd3 O2W 96.5(3) 2_675 2_675 ?
O2W Cd3 O2W 171.3(5) . 2_675 ?
O8 Cd3 O9 168.4(5) . 2_675 ?
O8 Cd3 O9 90.5(4) 2_675 2_675 ?
O2W Cd3 O9 88.8(4) . 2_675 ?
O2W Cd3 O9 84.6(4) 2_675 2_675 ?
O8 Cd3 O9 90.5(4) . . ?
O8 Cd3 O9 168.4(5) 2_675 . ?
O2W Cd3 O9 84.6(4) . . ?
O2W Cd3 O9 88.8(4) 2_675 . ?
O9 Cd3 O9 79.7(7) 2_675 . ?
C16 O3 Cd1 88.0(7) . 1_556 ?
C32 N3 C30 127(3) . . ?
C32 N3 C31 119(3) . . ?
C30 N3 C31 114(3) . . ?
C5 C3 C1 120.6(10) . . ?
C16 O4 Cd1 99.2(8) . 1_556 ?
C2 C4 C5 117.6(11) . . ?
C21 O5 Cd1 134.5(7) . . ?
C3 C5 C4 118.5(10) . . ?
C3 C5 C6 123.7(10) . . ?
C4 C5 C6 117.8(10) . . ?
C21 O6 Cd2 124.8(7) . . ?
C8 C6 C7 118.4(8) . . ?
C8 C6 C5 122.0(10) . . ?
C7 C6 C5 119.5(10) . . ?
C9 C7 C6 119.8(11) . . ?
C28 O8 Cd3 124.2(9) . . ?
C6 C8 C10 121.7(10) . . ?
C30 O9 Cd3 132.5(19) . . ?
N2 C9 C7 120.4(10) . . ?
N2 C10 C8 117.1(9) . . ?
N2 C11 C11 108.0(11) . 2_465 ?
O1 C12 O2 121.7(10) . . ?
O1 C12 C13 121.8(10) . . ?
O2 C12 C13 116.4(10) . . ?
C20 C13 C14 117.2(10) . . ?
C20 C13 C12 120.7(10) . . ?
C14 C13 C12 122.1(9) . . ?
C15 C14 C13 121.2(9) . . ?
C14 C15 C17 119.9(10) . . ?
C14 C15 C16 120.1(9) . . ?
C17 C15 C16 119.8(11) . . ?
O3 C16 O4 121.1(11) . . ?
O3 C16 C15 120.0(11) . . ?
O4 C16 C15 118.9(11) . . ?
C15 C17 C18 121.7(11) . . ?
C17 C18 C20 117.7(10) . . ?
C17 C18 C19 121.8(12) . . ?
C20 C18 C19 120.5(12) . . ?
C18 C20 C13 122.3(11) . . ?
O5 C21 O6 126.6(9) . . ?
O5 C21 C22 117.6(9) . . ?
O6 C21 C22 115.8(9) . . ?
C23 C22 C29 120.7(9) . . ?
C23 C22 C21 119.2(9) . . ?
C29 C22 C21 120.1(9) . . ?
C22 C23 C24 121.4(10) . . ?
C23 C24 C26 118.4(10) . . ?
C23 C24 C25 123.2(11) . . ?
C26 C24 C25 118.3(11) . . ?
C27 C26 C24 120.2(10) . . ?
C29 C27 C26 120.2(10) . . ?
C29 C27 C28 119.5(10) . . ?
C26 C27 C28 120.1(10) . . ?
O8 C28 O7 128.2(11) . . ?
O8 C28 C27 115.1(11) . . ?
O7 C28 C27 116.6(10) . . ?
C27 C29 C22 119.1(10) . . ?
O9 C30 N3 124(3) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        74.60
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         2.412
_refine_diff_density_min         -2.342
_refine_diff_density_rms         0.195
####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1437554'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H39 Br Cd2 N3 O14'
_chemical_formula_sum            'C32 H39 Br Cd2 N3 O14'
_chemical_formula_weight         994.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'

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

_cell_length_a                   18.8289(4)
_cell_length_b                   19.1993(3)
_cell_length_c                   10.2457(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3703.84(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6719
_cell_measurement_theta_min      4.3090
_cell_measurement_theta_max      74.5330

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    11.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10208
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         74.53
_reflns_number_total             6639
_reflns_number_gt                6350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_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)+(0.0686P)²+5.3378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_number_reflns         6639
_refine_ls_number_parameters     467
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_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 -0.00076(2) 0.198128(17) 0.18145(3) 0.00841(10) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.35048(5) 0.01030(12) Uani 1 2 d S . .
Cd3 Cd -0.5000 0.0000 0.66056(6) 0.01509(13) Uani 1 2 d S . .
Br1 Br 0.07625(4) 0.07431(4) 0.16809(7) 0.01993(15) Uani 1 1 d . . .
O1 O 0.0172(2) 0.1967(2) 0.4387(4) 0.0182(10) Uani 1 1 d . . .
O1W O 0.0523(2) 0.0680(2) 0.5192(5) 0.0158(9) Uani 1 1 d . . .
O2 O -0.0509(2) 0.2732(2) 0.3380(4) 0.0147(9) Uani 1 1 d . . .
O2W O -0.5812(3) 0.0896(2) 0.6823(5) 0.0209(10) Uani 1 1 d . . .
O3 O 0.0105(2) 0.1981(2) 0.9343(4) 0.0160(9) Uani 1 1 d . . .
O3W O 0.1889(3) 0.0526(3) 0.6281(6) 0.0316(13) Uani 1 1 d . . .
O4 O -0.0699(3) 0.2618(3) 1.0349(4) 0.0215(10) Uani 1 1 d . . .
O4W O -0.1713(4) 0.3544(4) 0.1193(7) 0.057(2) Uani 1 1 d . . .
O5 O -0.0985(2) 0.1327(2) 0.2145(4) 0.0142(9) Uani 1 1 d . . .
O5W O 0.2956(4) 0.5695(4) 0.0937(7) 0.0545(19) Uani 1 1 d . . .
O6 O -0.0950(2) 0.0662(2) 0.3950(4) 0.0153(9) Uani 1 1 d . . .
O7 O -0.3320(3) -0.0207(3) 0.5328(6) 0.0290(13) Uani 1 1 d . . .
O8 O -0.4256(3) 0.0508(3) 0.5186(5) 0.0248(11) Uani 1 1 d . . .
O9 O -0.4451(3) 0.0558(3) 0.8336(7) 0.0425(16) Uani 1 1 d . . .
N1 N 0.1026(3) 0.2605(3) 0.1689(6) 0.0141(10) Uani 1 1 d . . .
N2 N 0.4317(3) 0.4301(3) 0.1753(5) 0.0120(10) Uani 1 1 d . . .
N3 N -0.4031(7) 0.0483(5) 1.0386(9) 0.067(3) Uani 1 1 d . . .
C1 C 0.1488(3) 0.2498(4) 0.0735(6) 0.0153(13) Uani 1 1 d . . .
H1 H 0.1372 0.2174 0.0067 0.018 Uiso 1 1 calc R . .
C2 C 0.1194(4) 0.3062(4) 0.2628(7) 0.0207(15) Uani 1 1 d . . .
H2 H 0.0863 0.3143 0.3311 0.025 Uiso 1 1 calc R . .
C3 C 0.2145(3) 0.2846(3) 0.0675(6) 0.0160(13) Uani 1 1 d . . .
H3 H 0.2465 0.2765 -0.0025 0.019 Uiso 1 1 calc R . .
C4 C 0.1827(4) 0.3419(4) 0.2643(7) 0.0245(16) Uani 1 1 d . . .
H4 H 0.1928 0.3739 0.3326 0.029 Uiso 1 1 calc R . .
C5 C 0.2313(3) 0.3310(3) 0.1659(7) 0.0124(12) Uani 1 1 d . . .
C6 C 0.3005(3) 0.3680(3) 0.1697(7) 0.0135(12) Uani 1 1 d . . .
C7 C 0.3350(3) 0.3855(3) 0.0541(6) 0.0115(12) Uani 1 1 d . . .
H7 H 0.3135 0.3758 -0.0278 0.014 Uiso 1 1 calc R . .
C8 C 0.3329(3) 0.3833(3) 0.2874(7) 0.0145(13) Uani 1 1 d . . .
H8 H 0.3096 0.3723 0.3670 0.017 Uiso 1 1 calc R . .
C9 C 0.4010(3) 0.4173(3) 0.0600(7) 0.0136(13) Uani 1 1 d . . .
H9 H 0.4246 0.4300 -0.0184 0.016 Uiso 1 1 calc R . .
C10 C 0.3990(3) 0.4146(3) 0.2898(6) 0.0140(13) Uani 1 1 d . . .
H10 H 0.4213 0.4252 0.3706 0.017 Uiso 1 1 calc R . .
C11 C 0.5027(4) 0.4603(3) 0.1779(5) 0.0130(11) Uiso 1 1 d . . .
H11A H 0.5299 0.4446 0.1005 0.016 Uiso 1 1 calc R . .
H11B H 0.5282 0.4445 0.2570 0.016 Uiso 1 1 calc R . .
C12 C -0.0303(3) 0.2426(3) 0.4400(6) 0.0119(12) Uani 1 1 d . . .
C13 C -0.0663(3) 0.2614(3) 0.5656(6) 0.0105(12) Uani 1 1 d U . .
C14 C -0.0369(3) 0.2435(3) 0.6865(6) 0.0120(12) Uani 1 1 d . . .
H14 H 0.0064 0.2182 0.6898 0.014 Uiso 1 1 calc R . .
C15 C -0.0705(3) 0.2624(3) 0.8012(6) 0.0135(12) Uani 1 1 d . . .
C16 C -0.0404(4) 0.2397(3) 0.9316(6) 0.0162(13) Uani 1 1 d . . .
C17 C -0.1346(4) 0.2982(4) 0.7959(6) 0.0170(13) Uani 1 1 d . . .
H17 H -0.1573 0.3112 0.8749 0.020 Uiso 1 1 calc R . .
C18 C -0.1662(3) 0.3154(3) 0.6771(7) 0.0157(12) Uani 1 1 d . . .
C19 C -0.2377(4) 0.3522(4) 0.6719(8) 0.0283(16) Uani 1 1 d . . .
H19A H -0.2616 0.3476 0.7565 0.042 Uiso 1 1 calc R . .
H19B H -0.2672 0.3310 0.6037 0.042 Uiso 1 1 calc R . .
H19C H -0.2305 0.4016 0.6521 0.042 Uiso 1 1 calc R . .
C20 C -0.1312(3) 0.2967(4) 0.5621(6) 0.0143(13) Uani 1 1 d . . .
H20 H -0.1518 0.3081 0.4803 0.017 Uiso 1 1 calc R . .
C21 C -0.1256(3) 0.1060(3) 0.3147(6) 0.0091(11) Uani 1 1 d . . .
C22 C -0.2021(3) 0.1215(3) 0.3402(6) 0.0079(11) Uani 1 1 d . . .
C23 C -0.2314(3) 0.1860(3) 0.3037(6) 0.0122(12) Uani 1 1 d . . .
H23 H -0.2023 0.2191 0.2602 0.015 Uiso 1 1 calc R . .
C24 C -0.3017(3) 0.2023(3) 0.3299(7) 0.0167(13) Uani 1 1 d . . .
C25 C -0.3321(4) 0.2728(4) 0.2977(9) 0.0309(19) Uani 1 1 d . . .
H25A H -0.2957 0.3011 0.2544 0.046 Uiso 1 1 calc R . .
H25B H -0.3472 0.2959 0.3783 0.046 Uiso 1 1 calc R . .
H25C H -0.3730 0.2672 0.2394 0.046 Uiso 1 1 calc R . .
C26 C -0.3439(3) 0.1517(3) 0.3902(6) 0.0153(13) Uani 1 1 d . . .
H26 H -0.3924 0.1617 0.4076 0.018 Uiso 1 1 calc R . .
C27 C -0.3163(3) 0.0868(3) 0.4255(6) 0.0124(12) Uani 1 1 d . . .
C28 C -0.3612(3) 0.0344(4) 0.4975(7) 0.0165(14) Uani 1 1 d . . .
C29 C -0.2447(3) 0.0719(3) 0.4009(6) 0.0114(11) Uani 1 1 d . . .
H29 H -0.2253 0.0282 0.4255 0.014 Uiso 1 1 calc R . .
C30 C -0.4075(7) 0.0282(6) 0.9150(12) 0.063(3) Uani 1 1 d . . .
C31 C -0.3514(11) 0.0121(12) 1.1214(16) 0.149(11) Uani 1 1 d . . .
C32 C -0.4462(7) 0.1007(6) 1.0976(14) 0.068(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.253(4) . ?
Cd1 N1 2.289(5) . ?
Cd1 O4 2.332(5) 1_554 ?
Cd1 O2 2.354(4) . ?
Cd1 O3 2.541(4) 1_554 ?
Cd1 Br1 2.7879(8) . ?
Cd2 O6 2.241(4) 2 ?
Cd2 O6 2.241(4) . ?
Cd2 O1W 2.380(5) . ?
Cd2 O1W 2.380(5) 2 ?
Cd2 Br1 2.7547(8) 2 ?
Cd2 Br1 2.7547(8) . ?
Cd3 O8 2.243(5) 2_455 ?
Cd3 O8 2.243(5) . ?
Cd3 O2W 2.312(5) 2_455 ?
Cd3 O2W 2.312(5) . ?
Cd3 O9 2.314(6) . ?
Cd3 O9 2.314(6) 2_455 ?
O1 C12 1.255(8) . ?
O2 C12 1.260(8) . ?
O3 C16 1.248(8) . ?
O3 Cd1 2.541(4) 1_556 ?
O4 C16 1.268(8) . ?
O4 Cd1 2.332(5) 1_556 ?
O5 C21 1.256(8) . ?
O6 C21 1.262(8) . ?
O7 C28 1.247(9) . ?
O8 C28 1.271(8) . ?
O9 C30 1.217(12) . ?
N1 C1 1.325(8) . ?
N1 C2 1.340(9) . ?
N2 C9 1.338(9) . ?
N2 C10 1.357(8) . ?
N2 C11 1.459(8) . ?
N3 C30 1.327(14) . ?
N3 C32 1.426(16) . ?
N3 C31 1.466(18) . ?
C1 C3 1.407(8) . ?
C2 C4 1.375(9) . ?
C3 C5 1.382(9) . ?
C4 C5 1.378(9) . ?
C5 C6 1.486(7) . ?
C6 C8 1.383(10) . ?
C6 C7 1.392(9) . ?
C7 C9 1.385(8) . ?
C8 C10 1.382(8) . ?
C11 C11 1.527(10) 2_665 ?
C12 C13 1.499(8) . ?
C13 C20 1.396(8) . ?
C13 C14 1.399(9) . ?
C14 C15 1.383(9) . ?
C15 C17 1.388(9) . ?
C15 C16 1.516(9) . ?
C17 C18 1.395(10) . ?
C18 C20 1.397(9) . ?
C18 C19 1.522(9) . ?
C21 C22 1.495(7) . ?
C22 C29 1.391(8) . ?
C22 C23 1.405(8) . ?
C23 C24 1.388(8) . ?
C24 C26 1.398(9) . ?
C24 C25 1.505(9) . ?
C26 C27 1.397(9) . ?
C27 C29 1.401(8) . ?
C27 C28 1.507(9) . ?

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 N1 173.95(18) . . ?
O5 Cd1 O4 86.17(17) . 1_554 ?
N1 Cd1 O4 99.43(19) . 1_554 ?
O5 Cd1 O2 84.92(16) . . ?
N1 Cd1 O2 93.36(18) . . ?
O4 Cd1 O2 83.91(16) 1_554 . ?
O5 Cd1 O3 102.59(15) . 1_554 ?
N1 Cd1 O3 82.71(18) . 1_554 ?
O4 Cd1 O3 53.52(15) 1_554 1_554 ?
O2 Cd1 O3 135.45(15) . 1_554 ?
O5 Cd1 Br1 87.53(12) . . ?
N1 Cd1 Br1 90.08(13) . . ?
O4 Cd1 Br1 134.86(12) 1_554 . ?
O2 Cd1 Br1 139.83(11) . . ?
O3 Cd1 Br1 84.69(10) 1_554 . ?
O6 Cd2 O6 156.5(2) 2 . ?
O6 Cd2 O1W 80.37(16) 2 . ?
O6 Cd2 O1W 82.62(16) . . ?
O6 Cd2 O1W 82.62(16) 2 2 ?
O6 Cd2 O1W 80.37(16) . 2 ?
O1W Cd2 O1W 86.8(2) . 2 ?
O6 Cd2 Br1 105.08(12) 2 2 ?
O6 Cd2 Br1 90.92(12) . 2 ?
O1W Cd2 Br1 173.04(11) . 2 ?
O1W Cd2 Br1 89.61(11) 2 2 ?
O6 Cd2 Br1 90.92(12) 2 . ?
O6 Cd2 Br1 105.08(12) . . ?
O1W Cd2 Br1 89.61(11) . . ?
O1W Cd2 Br1 173.04(11) 2 . ?
Br1 Cd2 Br1 94.57(3) 2 . ?
O8 Cd3 O8 99.1(3) 2_455 . ?
O8 Cd3 O2W 98.74(18) 2_455 2_455 ?
O8 Cd3 O2W 88.46(18) . 2_455 ?
O8 Cd3 O2W 88.46(18) 2_455 . ?
O8 Cd3 O2W 98.74(18) . . ?
O2W Cd3 O2W 168.9(3) 2_455 . ?
O8 Cd3 O9 167.7(2) 2_455 . ?
O8 Cd3 O9 91.0(2) . . ?
O2W Cd3 O9 88.6(2) 2_455 . ?
O2W Cd3 O9 83.0(2) . . ?
O8 Cd3 O9 91.0(2) 2_455 2_455 ?
O8 Cd3 O9 167.7(2) . 2_455 ?
O2W Cd3 O9 83.0(2) 2_455 2_455 ?
O2W Cd3 O9 88.6(2) . 2_455 ?
O9 Cd3 O9 80.0(3) . 2_455 ?
Cd2 Br1 Cd1 97.89(2) . . ?
C12 O2 Cd1 98.9(4) . . ?
C16 O3 Cd1 87.6(4) . 1_556 ?
C16 O4 Cd1 96.8(4) . 1_556 ?
C21 O5 Cd1 133.0(4) . . ?
C21 O6 Cd2 125.1(4) . . ?
C28 O8 Cd3 126.8(5) . . ?
C30 O9 Cd3 125.8(7) . . ?
C1 N1 C2 118.5(5) . . ?
C1 N1 Cd1 121.2(4) . . ?
C2 N1 Cd1 120.2(4) . . ?
C9 N2 C10 121.9(5) . . ?
C9 N2 C11 119.0(5) . . ?
C10 N2 C11 119.1(5) . . ?
C30 N3 C32 125.1(11) . . ?
C30 N3 C31 117.0(11) . . ?
C32 N3 C31 117.9(10) . . ?
N1 C1 C3 122.4(6) . . ?
N1 C2 C4 122.6(6) . . ?
C5 C3 C1 118.4(6) . . ?
C2 C4 C5 119.4(6) . . ?
C4 C5 C3 118.7(6) . . ?
C4 C5 C6 119.4(6) . . ?
C3 C5 C6 121.9(6) . . ?
C8 C6 C7 119.0(5) . . ?
C8 C6 C5 120.8(6) . . ?
C7 C6 C5 120.2(6) . . ?
C9 C7 C6 119.2(6) . . ?
C10 C8 C6 120.4(6) . . ?
N2 C9 C7 120.4(6) . . ?
N2 C10 C8 119.2(6) . . ?
N2 C11 C11 109.6(7) . 2_665 ?
O1 C12 O2 122.6(6) . . ?
O1 C12 C13 120.0(5) . . ?
O2 C12 C13 117.4(6) . . ?
C20 C13 C14 119.2(6) . . ?
C20 C13 C12 119.4(6) . . ?
C14 C13 C12 121.5(5) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C17 119.6(6) . . ?
C14 C15 C16 120.2(6) . . ?
C17 C15 C16 120.1(6) . . ?
O3 C16 O4 122.1(6) . . ?
O3 C16 C15 119.4(6) . . ?
O4 C16 C15 118.4(6) . . ?
C15 C17 C18 121.5(6) . . ?
C17 C18 C20 118.2(6) . . ?
C17 C18 C19 121.2(6) . . ?
C20 C18 C19 120.5(6) . . ?
C13 C20 C18 121.1(6) . . ?
O5 C21 O6 126.5(6) . . ?
O5 C21 C22 116.9(5) . . ?
O6 C21 C22 116.5(5) . . ?
C29 C22 C23 119.7(5) . . ?
C29 C22 C21 119.8(5) . . ?
C23 C22 C21 120.4(5) . . ?
C24 C23 C22 121.4(6) . . ?
C23 C24 C26 118.0(6) . . ?
C23 C24 C25 121.5(6) . . ?
C26 C24 C25 120.4(6) . . ?
C27 C26 C24 121.6(6) . . ?
C26 C27 C29 119.5(6) . . ?
C26 C27 C28 120.9(6) . . ?
C29 C27 C28 119.4(6) . . ?
O7 C28 O8 125.6(6) . . ?
O7 C28 C27 117.5(6) . . ?
O8 C28 C27 116.9(6) . . ?
C22 C29 C27 119.7(6) . . ?
O9 C30 N3 124.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        74.53
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.150
