# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global

_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_publ_contact_author_name        'Mark MacLachlan'
_publ_contact_author_address     
;Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC
V6T 1Z1
Canada
;
_publ_contact_author_email       mmaclach@chem.ubc.ca
_publ_contact_author_phone       '(+1) 604-822-3070'
_publ_contact_author_fax         '(+1) 604-822-2847'
loop_
_publ_author_name
_publ_author_address
M.J.MacLachlan
;Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC
V6T 1Z1
Canada
;
P.D.Frischmann
;Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC
V6T 1Z1
Canada
;

# Attachment 'CCDC643623.cif'

data_mm045cc
_database_code_depnum_ccdc_archive 'CCDC 643623'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H121 Cd7 N13 O35'
_chemical_formula_weight         2695.77

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           Rhombohedral
_symmetry_space_group_name_H-M   r-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   28.712(3)
_cell_length_b                   28.712(3)
_cell_length_c                   26.128(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     18654(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6329
_cell_measurement_theta_min      2.258
_cell_measurement_theta_max      21.374

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8100
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
SQUEEZE was used to account for disordered solvent (1716 e- ~42 DMF/unit cell)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46300
_diffrn_reflns_av_R_equivalents  0.1841
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         22.52
_reflns_number_total             2884
_reflns_number_gt                1816
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1094P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         2884
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.2181(9) 0.2201(10) 0.3636(14) 0.30(2) Uani 1 1 d . . .
H1A H 0.2153 0.2527 0.3648 0.452 Uiso 1 1 calc R . .
H1B H 0.1883 0.1913 0.3828 0.452 Uiso 1 1 calc R . .
H1C H 0.2166 0.2088 0.3279 0.452 Uiso 1 1 calc R . .
C2 C 0.2715(6) 0.2315(6) 0.3875(10) 0.183(12) Uani 1 1 d . . .
H2A H 0.3021 0.2616 0.3694 0.219 Uiso 1 1 calc R . .
H2B H 0.2729 0.2413 0.4240 0.219 Uiso 1 1 calc R . .
C3 C 0.3229(5) 0.1855(5) 0.3946(6) 0.087(4) Uani 1 1 d . . .
C4 C 0.3685(4) 0.2322(5) 0.4075(5) 0.069(4) Uani 1 1 d . . .
H4 H 0.3678 0.2649 0.4087 0.082 Uiso 1 1 calc R . .
C5 C 0.4158(4) 0.2324(4) 0.4187(4) 0.050(3) Uani 1 1 d . . .
C6 C 0.4782(4) 0.3247(4) 0.4110(4) 0.043(3) Uani 1 1 d . . .
H6 H 0.4527 0.3247 0.3879 0.051 Uiso 1 1 calc R . .
C7 C 0.5355(4) 0.4177(4) 0.3845(4) 0.046(3) Uani 1 1 d . . .
H7 H 0.5081 0.4133 0.3612 0.056 Uiso 1 1 calc R . .
C8 C 0.5254(4) 0.3751(4) 0.4177(4) 0.038(3) Uani 1 1 d . . .
C9 C 0.5667(4) 0.3826(4) 0.4530(4) 0.038(2) Uani 1 1 d . . .
C10 C 0.5096(7) 0.2548(4) 0.5887(8) 0.066(5) Uani 1 2 d S . .
C11 C 0.5025(7) 0.2513(4) 0.6459(8) 0.086(6) Uani 1 2 d S . .
H11A H 0.5379 0.2700 0.6624 0.129 Uiso 1 2 calc SR . .
H11B H 0.4836 0.2134 0.6564 0.129 Uiso 0.50 1 calc PR . .
H11C H 0.4814 0.2680 0.6561 0.129 Uiso 0.50 1 calc PR . .
C12 C 0.6059(3) 0.3941(3) 0.6497(6) 0.041(4) Uani 1 2 d S . .
C13 C 0.5923(3) 0.4077(3) 0.7022(7) 0.063(5) Uani 1 2 d S . .
H13A H 0.5724 0.4269 0.6978 0.094 Uiso 1 2 calc SR . .
H13B H 0.6256 0.4305 0.7211 0.094 Uiso 0.50 1 calc PR . .
H13C H 0.5702 0.3744 0.7214 0.094 Uiso 0.50 1 calc PR . .
Cd1 Cd 0.51679(4) 0.25840(2) 0.48341(5) 0.0511(4) Uani 1 2 d S . .
Cd2 Cd 0.62408(2) 0.37592(2) 0.55214(4) 0.0416(4) Uani 1 2 d S . .
Cd3 Cd 0.6667 0.3333 0.69958(8) 0.0532(6) Uani 1 6 d S . .
O1 O 0.2743(3) 0.1828(4) 0.3824(5) 0.111(4) Uani 1 1 d . . .
O2 O 0.5610(3) 0.3483(3) 0.4888(3) 0.0486(19) Uani 1 1 d . . .
O3 O 0.5560(4) 0.27799(19) 0.5684(4) 0.046(3) Uani 1 2 d S . .
O4 O 0.4697(5) 0.2349(2) 0.5581(5) 0.070(3) Uani 1 2 d S . .
O5 O 0.5901(2) 0.4099(2) 0.6105(4) 0.060(3) Uani 1 2 d S . .
O6 O 0.6309(2) 0.3691(2) 0.6457(4) 0.052(3) Uani 1 2 d S . .
O7 O 0.6667 0.3333 0.5270(7) 0.042(4) Uani 1 6 d S . .
O8 O 0.7042(3) 0.4084(5) 0.7549(5) 0.088(4) Uani 1 2 d S . .
N1 N 0.4645(3) 0.2789(3) 0.4316(4) 0.046(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.13(2) 0.16(2) 0.63(7) -0.12(3) -0.23(3) 0.090(18)
C2 0.069(11) 0.068(11) 0.43(4) -0.062(16) -0.124(17) 0.046(9)
C3 0.056(9) 0.077(9) 0.130(12) -0.010(8) -0.033(8) 0.035(8)
C4 0.021(6) 0.067(9) 0.109(10) -0.001(7) -0.019(6) 0.015(6)
C5 0.050(7) 0.033(6) 0.064(7) 0.007(5) -0.002(6) 0.018(6)
C6 0.025(6) 0.048(7) 0.062(7) -0.006(6) -0.008(5) 0.023(6)
C7 0.028(5) 0.049(6) 0.065(7) 0.000(6) 0.000(5) 0.021(5)
C8 0.047(7) 0.028(6) 0.046(7) -0.007(5) -0.004(5) 0.023(5)
C9 0.033(5) 0.018(5) 0.050(6) -0.003(5) -0.002(5) 0.004(4)
C10 0.035(11) 0.042(7) 0.118(18) 0.000(6) 0.000(12) 0.017(5)
C11 0.057(13) 0.092(12) 0.097(17) 0.015(6) 0.029(11) 0.029(6)
C12 0.027(5) 0.027(5) 0.049(10) -0.002(5) 0.002(5) -0.003(7)
C13 0.066(9) 0.066(9) 0.077(12) 0.001(4) -0.001(4) 0.049(10)
Cd1 0.0403(7) 0.0357(5) 0.0788(9) -0.0086(3) -0.0171(6) 0.0202(4)
Cd2 0.0364(5) 0.0364(5) 0.0500(7) 0.0012(3) -0.0012(3) 0.0166(5)
Cd3 0.0527(8) 0.0527(8) 0.0544(13) 0.000 0.000 0.0263(4)
O1 0.023(5) 0.086(7) 0.222(12) -0.031(7) -0.036(6) 0.025(5)
O2 0.037(4) 0.027(4) 0.060(5) 0.002(4) -0.013(3) 0.000(3)
O3 0.029(6) 0.039(4) 0.068(7) 0.004(3) 0.009(5) 0.014(3)
O4 0.046(7) 0.058(6) 0.102(9) 0.001(4) 0.001(7) 0.023(4)
O5 0.059(5) 0.059(5) 0.069(8) 0.005(3) -0.005(3) 0.035(6)
O6 0.054(5) 0.054(5) 0.057(7) 0.001(3) -0.001(3) 0.035(6)
O7 0.026(5) 0.026(5) 0.076(12) 0.000 0.000 0.013(3)
O8 0.078(7) 0.075(9) 0.110(11) -0.015(8) -0.007(4) 0.038(4)
N1 0.021(5) 0.033(5) 0.083(7) -0.008(5) -0.003(4) 0.012(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
C1 C2 1.53(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.448(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.367(16) . ?
C3 C3 1.38(3) 23 ?
C3 O1 1.393(14) . ?
C4 C5 1.386(14) . ?
C4 H4 0.9500 . ?
C5 C5 1.41(2) 23 ?
C5 N1 1.409(13) . ?
C6 N1 1.288(13) . ?
C6 C8 1.413(14) . ?
C6 H6 0.9500 . ?
C7 C7 1.343(19) 24_665 ?
C7 C8 1.408(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.432(13) . ?
C9 O2 1.306(11) . ?
C9 C9 1.456(18) 24_665 ?
C10 O3 1.269(19) . ?
C10 O4 1.27(2) . ?
C10 C11 1.50(3) . ?
C10 Cd1 2.76(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O6 1.244(17) . ?
C12 O5 1.292(17) . ?
C12 C13 1.53(2) . ?
C12 Cd2 2.705(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cd1 O2 2.240(6) 23 ?
Cd1 O2 2.240(6) . ?
Cd1 O4 2.275(12) . ?
Cd1 N1 2.307(9) 23 ?
Cd1 N1 2.307(9) . ?
Cd1 O3 2.425(10) . ?
Cd2 O7 2.217(5) . ?
Cd2 O5 2.277(11) . ?
Cd2 O2 2.283(6) . ?
Cd2 O2 2.283(6) 24_665 ?
Cd2 O6 2.468(10) . ?
Cd2 O3 2.532(7) . ?
Cd2 O3 2.532(7) 3_665 ?
Cd3 O6 2.270(10) 2_655 ?
Cd3 O6 2.270(10) 3_665 ?
Cd3 O6 2.270(10) . ?
Cd3 O8 2.362(13) 3_665 ?
Cd3 O8 2.362(13) . ?
Cd3 O8 2.362(13) 2_655 ?
O3 Cd2 2.532(7) 2_655 ?
O7 Cd2 2.217(5) 3_665 ?
O7 Cd2 2.217(5) 2_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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.8(14) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C3 120.1(7) . 23 ?
C4 C3 O1 123.6(12) . . ?
C3 C3 O1 116.3(7) 23 . ?
C3 C4 C5 120.8(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C5 119.1(7) . 23 ?
C4 C5 N1 124.0(10) . . ?
C5 C5 N1 116.9(5) 23 . ?
N1 C6 C8 129.8(9) . . ?
N1 C6 H6 115.1 . . ?
C8 C6 H6 115.1 . . ?
C7 C7 C8 122.5(6) 24_665 . ?
C7 C7 H7 118.7 24_665 . ?
C8 C7 H7 118.7 . . ?
C7 C8 C6 119.2(9) . . ?
C7 C8 C9 118.1(9) . . ?
C6 C8 C9 122.2(9) . . ?
O2 C9 C8 124.4(8) . . ?
O2 C9 C9 116.1(5) . 24_665 ?
C8 C9 C9 119.3(5) . 24_665 ?
O3 C10 O4 116.4(18) . . ?
O3 C10 C11 121.4(17) . . ?
O4 C10 C11 122.2(16) . . ?
O3 C10 Cd1 61.6(10) . . ?
O4 C10 Cd1 54.8(10) . . ?
C11 C10 Cd1 177.0(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 O5 122.7(14) . . ?
O6 C12 C13 121.1(14) . . ?
O5 C12 C13 116.2(14) . . ?
O6 C12 Cd2 65.7(8) . . ?
O5 C12 Cd2 57.0(7) . . ?
C13 C12 Cd2 173.3(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 Cd1 O2 120.7(4) 23 . ?
O2 Cd1 O4 101.5(2) 23 . ?
O2 Cd1 O4 101.5(2) . . ?
O2 Cd1 N1 79.0(3) 23 23 ?
O2 Cd1 N1 144.9(3) . 23 ?
O4 Cd1 N1 102.3(3) . 23 ?
O2 Cd1 N1 144.9(3) 23 . ?
O2 Cd1 N1 79.0(3) . . ?
O4 Cd1 N1 102.3(3) . . ?
N1 Cd1 N1 71.0(4) 23 . ?
O2 Cd1 O3 75.3(2) 23 . ?
O2 Cd1 O3 75.3(2) . . ?
O4 Cd1 O3 54.6(4) . . ?
N1 Cd1 O3 139.9(2) 23 . ?
N1 Cd1 O3 139.9(2) . . ?
O2 Cd1 C10 88.3(3) 23 . ?
O2 Cd1 C10 88.3(3) . . ?
O4 Cd1 C10 27.2(4) . . ?
N1 Cd1 C10 123.3(3) 23 . ?
N1 Cd1 C10 123.3(3) . . ?
O3 Cd1 C10 27.4(4) . . ?
O7 Cd2 O5 155.2(5) . . ?
O7 Cd2 O2 98.8(4) . . ?
O5 Cd2 O2 101.5(3) . . ?
O7 Cd2 O2 98.8(4) . 24_665 ?
O5 Cd2 O2 101.5(3) . 24_665 ?
O2 Cd2 O2 69.5(3) . 24_665 ?
O7 Cd2 O6 99.4(5) . . ?
O5 Cd2 O6 55.8(4) . . ?
O2 Cd2 O6 140.5(2) . . ?
O2 Cd2 O6 140.5(2) 24_665 . ?
O7 Cd2 O3 76.7(2) . . ?
O5 Cd2 O3 96.0(2) . . ?
O2 Cd2 O3 72.4(3) . . ?
O2 Cd2 O3 140.5(3) 24_665 . ?
O6 Cd2 O3 78.1(2) . . ?
O7 Cd2 O3 76.7(2) . 3_665 ?
O5 Cd2 O3 96.0(2) . 3_665 ?
O2 Cd2 O3 140.5(3) . 3_665 ?
O2 Cd2 O3 72.4(3) 24_665 3_665 ?
O6 Cd2 O3 78.1(2) . 3_665 ?
O3 Cd2 O3 140.5(4) . 3_665 ?
O7 Cd2 C12 126.7(6) . . ?
O5 Cd2 C12 28.4(4) . . ?
O2 Cd2 C12 123.7(3) . . ?
O2 Cd2 C12 123.7(3) 24_665 . ?
O6 Cd2 C12 27.3(4) . . ?
O3 Cd2 C12 86.5(2) . . ?
O3 Cd2 C12 86.5(2) 3_665 . ?
O6 Cd3 O6 85.6(4) 2_655 3_665 ?
O6 Cd3 O6 85.6(4) 2_655 . ?
O6 Cd3 O6 85.6(4) 3_665 . ?
O6 Cd3 O8 94.0(3) 2_655 3_665 ?
O6 Cd3 O8 94.0(3) 3_665 3_665 ?
O6 Cd3 O8 179.5(4) . 3_665 ?
O6 Cd3 O8 179.5(5) 2_655 . ?
O6 Cd3 O8 94.0(3) 3_665 . ?
O6 Cd3 O8 94.0(3) . . ?
O8 Cd3 O8 86.4(5) 3_665 . ?
O6 Cd3 O8 94.0(3) 2_655 2_655 ?
O6 Cd3 O8 179.5(4) 3_665 2_655 ?
O6 Cd3 O8 94.0(3) . 2_655 ?
O8 Cd3 O8 86.4(5) 3_665 2_655 ?
O8 Cd3 O8 86.4(5) . 2_655 ?
C3 O1 C2 117.5(10) . . ?
C9 O2 Cd1 127.5(6) . . ?
C9 O2 Cd2 118.6(5) . . ?
Cd1 O2 Cd2 109.9(3) . . ?
C10 O3 Cd1 91.0(11) . . ?
C10 O3 Cd2 132.7(3) . . ?
Cd1 O3 Cd2 96.6(3) . . ?
C10 O3 Cd2 132.7(3) . 2_655 ?
Cd1 O3 Cd2 96.6(3) . 2_655 ?
Cd2 O3 Cd2 92.8(3) . 2_655 ?
C10 O4 Cd1 98.0(11) . . ?
C12 O5 Cd2 94.5(9) . . ?
C12 O6 Cd3 136.9(10) . . ?
C12 O6 Cd2 87.0(9) . . ?
Cd3 O6 Cd2 136.1(5) . . ?
Cd2 O7 Cd2 111.6(4) 3_665 2_655 ?
Cd2 O7 Cd2 111.6(4) 3_665 . ?
Cd2 O7 Cd2 111.6(4) 2_655 . ?
C6 N1 C5 121.4(9) . . ?
C6 N1 Cd1 126.9(7) . . ?
C5 N1 Cd1 111.3(6) . . ?

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
C3 C3 C4 C5 2.5(16) 23 . . . ?
O1 C3 C4 C5 -179.3(13) . . . . ?
C3 C4 C5 C5 -2.5(16) . . . 23 ?
C3 C4 C5 N1 179.2(12) . . . . ?
C7 C7 C8 C6 -171.8(6) 24_665 . . . ?
C7 C7 C8 C9 0.7(11) 24_665 . . . ?
N1 C6 C8 C7 169.3(10) . . . . ?
N1 C6 C8 C9 -3.0(17) . . . . ?
C7 C8 C9 O2 173.7(9) . . . . ?
C6 C8 C9 O2 -13.9(15) . . . . ?
C7 C8 C9 C9 -0.7(10) . . . 24_665 ?
C6 C8 C9 C9 171.6(7) . . . 24_665 ?
O3 C10 Cd1 O2 60.37(18) . . . 23 ?
O4 C10 Cd1 O2 -119.63(18) . . . 23 ?
C11 C10 Cd1 O2 -119.6(17) . . . 23 ?
O3 C10 Cd1 O2 -60.37(18) . . . . ?
O4 C10 Cd1 O2 119.63(18) . . . . ?
C11 C10 Cd1 O2 119.6(17) . . . . ?
O3 C10 Cd1 O4 180.000(3) . . . . ?
C11 C10 Cd1 O4 0.0(17) . . . . ?
O3 C10 Cd1 N1 136.0(3) . . . 23 ?
O4 C10 Cd1 N1 -44.0(3) . . . 23 ?
C11 C10 Cd1 N1 -44.0(19) . . . 23 ?
O3 C10 Cd1 N1 -136.0(3) . . . . ?
O4 C10 Cd1 N1 44.0(3) . . . . ?
C11 C10 Cd1 N1 44.0(16) . . . . ?
O4 C10 Cd1 O3 180.000(4) . . . . ?
C11 C10 Cd1 O3 180(100) . . . . ?
O6 C12 Cd2 O7 0.000(6) . . . . ?
O5 C12 Cd2 O7 180.000(5) . . . . ?
C13 C12 Cd2 O7 180.0(3) . . . . ?
O6 C12 Cd2 O5 180.000(5) . . . . ?
C13 C12 Cd2 O5 0.00(5) . . . . ?
O6 C12 Cd2 O2 136.7(3) . . . . ?
O5 C12 Cd2 O2 -43.3(3) . . . . ?
C13 C12 Cd2 O2 -43.3(3) . . . . ?
O6 C12 Cd2 O2 -136.7(3) . . . 24_665 ?
O5 C12 Cd2 O2 43.3(3) . . . 24_665 ?
C13 C12 Cd2 O2 43.3(2) . . . 24_665 ?
O5 C12 Cd2 O6 180.000(6) . . . . ?
C13 C12 Cd2 O6 180.0(3) . . . . ?
O6 C12 Cd2 O3 70.57(18) . . . . ?
O5 C12 Cd2 O3 -109.43(18) . . . . ?
C13 C12 Cd2 O3 -109.43(18) . . . . ?
O6 C12 Cd2 O3 -70.57(18) . . . 3_665 ?
O5 C12 Cd2 O3 109.43(18) . . . 3_665 ?
C13 C12 Cd2 O3 109.43(19) . . . 3_665 ?
C4 C3 O1 C2 -5(2) . . . . ?
C3 C3 O1 C2 173.5(14) 23 . . . ?
C1 C2 O1 C3 171(2) . . . . ?
C8 C9 O2 Cd1 39.2(13) . . . . ?
C9 C9 O2 Cd1 -146.2(4) 24_665 . . . ?
C8 C9 O2 Cd2 -166.0(7) . . . . ?
C9 C9 O2 Cd2 8.6(7) 24_665 . . . ?
O2 Cd1 O2 C9 114.3(7) 23 . . . ?
O4 Cd1 O2 C9 -134.8(8) . . . . ?
N1 Cd1 O2 C9 -2.9(10) 23 . . . ?
N1 Cd1 O2 C9 -34.3(8) . . . . ?
O3 Cd1 O2 C9 176.8(8) . . . . ?
C10 Cd1 O2 C9 -158.8(8) . . . . ?
O2 Cd1 O2 Cd2 -42.3(6) 23 . . . ?
O4 Cd1 O2 Cd2 68.6(4) . . . . ?
N1 Cd1 O2 Cd2 -159.5(4) 23 . . . ?
N1 Cd1 O2 Cd2 169.1(4) . . . . ?
O3 Cd1 O2 Cd2 20.2(3) . . . . ?
C10 Cd1 O2 Cd2 44.6(4) . . . . ?
O7 Cd2 O2 C9 -105.6(7) . . . . ?
O5 Cd2 O2 C9 88.7(7) . . . . ?
O2 Cd2 O2 C9 -9.4(8) 24_665 . . . ?
O6 Cd2 O2 C9 137.8(7) . . . . ?
O3 Cd2 O2 C9 -178.6(7) . . . . ?
O3 Cd2 O2 C9 -25.8(9) 3_665 . . . ?
C12 Cd2 O2 C9 108.1(7) . . . . ?
O7 Cd2 O2 Cd1 53.3(4) . . . . ?
O5 Cd2 O2 Cd1 -112.3(3) . . . . ?
O2 Cd2 O2 Cd1 149.54(17) 24_665 . . . ?
O6 Cd2 O2 Cd1 -63.3(5) . . . . ?
O3 Cd2 O2 Cd1 -19.6(3) . . . . ?
O3 Cd2 O2 Cd1 133.1(3) 3_665 . . . ?
C12 Cd2 O2 Cd1 -92.9(4) . . . . ?
O4 C10 O3 Cd1 0.000(3) . . . . ?
C11 C10 O3 Cd1 180.000(4) . . . . ?
O4 C10 O3 Cd2 99.9(11) . . . . ?
C11 C10 O3 Cd2 -80.1(11) . . . . ?
Cd1 C10 O3 Cd2 99.9(11) . . . . ?
O4 C10 O3 Cd2 -99.9(11) . . . 2_655 ?
C11 C10 O3 Cd2 80.1(11) . . . 2_655 ?
Cd1 C10 O3 Cd2 -99.9(11) . . . 2_655 ?
O2 Cd1 O3 C10 -116.0(2) 23 . . . ?
O2 Cd1 O3 C10 116.0(2) . . . . ?
O4 Cd1 O3 C10 0.000(2) . . . . ?
N1 Cd1 O3 C10 -64.2(4) 23 . . . ?
N1 Cd1 O3 C10 64.2(4) . . . . ?
O2 Cd1 O3 Cd2 110.8(3) 23 . . . ?
O2 Cd1 O3 Cd2 -17.1(2) . . . . ?
O4 Cd1 O3 Cd2 -133.19(18) . . . . ?
N1 Cd1 O3 Cd2 162.6(3) 23 . . . ?
N1 Cd1 O3 Cd2 -69.0(5) . . . . ?
C10 Cd1 O3 Cd2 -133.19(18) . . . . ?
O2 Cd1 O3 Cd2 17.1(2) 23 . . 2_655 ?
O2 Cd1 O3 Cd2 -110.8(3) . . . 2_655 ?
O4 Cd1 O3 Cd2 133.19(18) . . . 2_655 ?
N1 Cd1 O3 Cd2 69.0(5) 23 . . 2_655 ?
N1 Cd1 O3 Cd2 -162.6(3) . . . 2_655 ?
C10 Cd1 O3 Cd2 133.19(18) . . . 2_655 ?
O7 Cd2 O3 C10 175.7(16) . . . . ?
O5 Cd2 O3 C10 19.8(16) . . . . ?
O2 Cd2 O3 C10 -80.4(15) . . . . ?
O2 Cd2 O3 C10 -96.5(16) 24_665 . . . ?
O6 Cd2 O3 C10 72.9(15) . . . . ?
O3 Cd2 O3 C10 126.9(14) 3_665 . . . ?
C12 Cd2 O3 C10 46.6(16) . . . . ?
O7 Cd2 O3 Cd1 -86.9(5) . . . . ?
O5 Cd2 O3 Cd1 117.2(3) . . . . ?
O2 Cd2 O3 Cd1 17.1(2) . . . . ?
O2 Cd2 O3 Cd1 1.0(5) 24_665 . . . ?
O6 Cd2 O3 Cd1 170.4(3) . . . . ?
O3 Cd2 O3 Cd1 -135.6(5) 3_665 . . . ?
C12 Cd2 O3 Cd1 144.1(4) . . . . ?
O7 Cd2 O3 Cd2 10.1(5) . . . 2_655 ?
O5 Cd2 O3 Cd2 -145.8(3) . . . 2_655 ?
O2 Cd2 O3 Cd2 114.0(3) . . . 2_655 ?
O2 Cd2 O3 Cd2 97.9(4) 24_665 . . 2_655 ?
O6 Cd2 O3 Cd2 -92.7(3) . . . 2_655 ?
O3 Cd2 O3 Cd2 -38.7(8) 3_665 . . 2_655 ?
C12 Cd2 O3 Cd2 -118.9(4) . . . 2_655 ?
O3 C10 O4 Cd1 0.000(3) . . . . ?
C11 C10 O4 Cd1 180.000(8) . . . . ?
O2 Cd1 O4 C10 62.45(19) 23 . . . ?
O2 Cd1 O4 C10 -62.45(19) . . . . ?
N1 Cd1 O4 C10 143.5(2) 23 . . . ?
N1 Cd1 O4 C10 -143.5(2) . . . . ?
O3 Cd1 O4 C10 0.000(3) . . . . ?
O6 C12 O5 Cd2 0.000(6) . . . . ?
C13 C12 O5 Cd2 180.000(6) . . . . ?
O7 Cd2 O5 C12 0.000(5) . . . . ?
O2 Cd2 O5 C12 144.42(17) . . . . ?
O2 Cd2 O5 C12 -144.42(17) 24_665 . . . ?
O6 Cd2 O5 C12 0.000(4) . . . . ?
O3 Cd2 O5 C12 71.2(2) . . . . ?
O3 Cd2 O5 C12 -71.2(2) 3_665 . . . ?
O5 C12 O6 Cd3 180.000(5) . . . . ?
C13 C12 O6 Cd3 0.000(10) . . . . ?
Cd2 C12 O6 Cd3 180.000(6) . . . . ?
O5 C12 O6 Cd2 0.000(6) . . . . ?
C13 C12 O6 Cd2 180.000(6) . . . . ?
O6 Cd3 O6 C12 137.03(17) 2_655 . . . ?
O6 Cd3 O6 C12 -137.03(16) 3_665 . . . ?
O8 Cd3 O6 C12 180(4) 3_665 . . . ?
O8 Cd3 O6 C12 -43.3(2) . . . . ?
O8 Cd3 O6 C12 43.3(2) 2_655 . . . ?
O6 Cd3 O6 Cd2 -42.97(17) 2_655 . . . ?
O6 Cd3 O6 Cd2 42.97(16) 3_665 . . . ?
O8 Cd3 O6 Cd2 0.0(3) 3_665 . . . ?
O8 Cd3 O6 Cd2 136.7(2) . . . . ?
O8 Cd3 O6 Cd2 -136.7(2) 2_655 . . . ?
O7 Cd2 O6 C12 180.000(5) . . . . ?
O5 Cd2 O6 C12 0.000(5) . . . . ?
O2 Cd2 O6 C12 -63.6(4) . . . . ?
O2 Cd2 O6 C12 63.6(4) 24_665 . . . ?
O3 Cd2 O6 C12 -105.85(17) . . . . ?
O3 Cd2 O6 C12 105.85(17) 3_665 . . . ?
O7 Cd2 O6 Cd3 0.000(2) . . . . ?
O5 Cd2 O6 Cd3 180.000(3) . . . . ?
O2 Cd2 O6 Cd3 116.4(4) . . . . ?
O2 Cd2 O6 Cd3 -116.4(4) 24_665 . . . ?
O3 Cd2 O6 Cd3 74.15(17) . . . . ?
O3 Cd2 O6 Cd3 -74.15(17) 3_665 . . . ?
C12 Cd2 O6 Cd3 180.000(4) . . . . ?
O5 Cd2 O7 Cd2 -62.8(6) . . . 3_665 ?
O2 Cd2 O7 Cd2 152.4(6) . . . 3_665 ?
O2 Cd2 O7 Cd2 81.9(6) 24_665 . . 3_665 ?
O6 Cd2 O7 Cd2 -62.8(6) . . . 3_665 ?
O3 Cd2 O7 Cd2 -138.1(7) . . . 3_665 ?
O3 Cd2 O7 Cd2 12.5(5) 3_665 . . 3_665 ?
C12 Cd2 O7 Cd2 -62.8(6) . . . 3_665 ?
O5 Cd2 O7 Cd2 62.8(6) . . . 2_655 ?
O2 Cd2 O7 Cd2 -81.9(6) . . . 2_655 ?
O2 Cd2 O7 Cd2 -152.4(6) 24_665 . . 2_655 ?
O6 Cd2 O7 Cd2 62.8(6) . . . 2_655 ?
O3 Cd2 O7 Cd2 -12.5(5) . . . 2_655 ?
O3 Cd2 O7 Cd2 138.1(7) 3_665 . . 2_655 ?
C12 Cd2 O7 Cd2 62.8(6) . . . 2_655 ?
C8 C6 N1 C5 -178.0(10) . . . . ?
C8 C6 N1 Cd1 -6.3(16) . . . . ?
C4 C5 N1 C6 -35.2(16) . . . . ?
C5 C5 N1 C6 146.4(7) 23 . . . ?
C4 C5 N1 Cd1 151.9(10) . . . . ?
C5 C5 N1 Cd1 -26.4(7) 23 . . . ?
O2 Cd1 N1 C6 -110.4(9) 23 . . . ?
O2 Cd1 N1 C6 18.4(9) . . . . ?
O4 Cd1 N1 C6 117.9(9) . . . . ?
N1 Cd1 N1 C6 -143.2(8) 23 . . . ?
O3 Cd1 N1 C6 69.1(10) . . . . ?
C10 Cd1 N1 C6 98.9(9) . . . . ?
O2 Cd1 N1 C5 61.9(9) 23 . . . ?
O2 Cd1 N1 C5 -169.3(7) . . . . ?
O4 Cd1 N1 C5 -69.8(7) . . . . ?
N1 Cd1 N1 C5 29.2(8) 23 . . . ?
O3 Cd1 N1 C5 -118.5(7) . . . . ?
C10 Cd1 N1 C5 -88.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        22.52
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.126