# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Cao, Rong'
_publ_contact_author_email       rcao@fjirsm.ac.cn
loop_
_publ_author_name
'Zu-Jin Lin'
'Tian-Fu Liu'
'Bo Xu'
'Li-Wei Han'
'Yuanbiao Huang'
'Rong Cao'

# Attachment '2.CIF'

data_2:
_database_code_depnum_ccdc_archive 'CCDC 790100'
#TrackingRef '2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H105 Cd4 N22 O46'
_chemical_formula_weight         2740.61

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           tetragonal
_symmetry_space_group_name_H-M   P4/mnc

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

_cell_length_a                   17.322(2)
_cell_length_b                   17.322(2)
_cell_length_c                   27.263(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8180(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15906
_cell_measurement_theta_min      2.5308
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2778
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53705
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4703
_reflns_number_gt                4497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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.

The structure contains disordered solvents.
Because it was difficult to refine a xonsisten disordered model,
their contribution was subtracted from the observed structure factors
according to the BYPASS procedure, as implemented in PLATON.
van der Sluis, P., Spek, A. L. (1990). Acta Cryst. A46, 194-201.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

The contribution of the disordered solvents removed by the SQUEEZE process was
included in the overall formula, formulaweight, density, F(000), etc.

(see more at the bottom of this .cif file)
;

_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^)+(0.0771P)^2^+18.3957P] 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         4703
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.09434(2) 0.439407(18) 0.0000 0.03371(15) Uani 1 2 d S . .
C1 C 0.4016(3) 0.1154(3) 0.0000 0.0340(10) Uani 1 2 d S . .
C2 C 0.3157(3) 0.1313(3) 0.0000 0.0420(12) Uani 1 2 d S . .
C3 C 0.2646(3) 0.0715(3) 0.0000 0.069(2) Uani 1 2 d S . .
H3 H 0.2823 0.0209 0.0000 0.083 Uiso 1 2 calc SR . .
C4 C 0.1861(3) 0.0867(3) 0.0000 0.080(3) Uani 1 2 d S . .
C5 C 0.1585(3) 0.1609(3) 0.0000 0.084(3) Uani 1 2 d S . .
H5 H 0.1057 0.1704 0.0000 0.101 Uiso 1 2 calc SR . .
C6 C 0.2123(3) 0.2231(3) 0.0000 0.0488(14) Uani 1 2 d S . .
C7 C 0.2902(3) 0.2083(3) 0.0000 0.0451(13) Uani 1 2 d S . .
H7 H 0.3255 0.2487 0.0000 0.054 Uiso 1 2 calc SR . .
C8 C 0.1798(3) 0.3029(3) 0.0000 0.0469(13) Uani 1 2 d S . .
C9 C 0.0677(5) 0.0188(5) 0.0309(6) 0.121(3) Uani 0.50 1 d P . .
H9A H 0.0741 -0.0205 0.0559 0.145 Uiso 0.50 1 calc PR . .
H9B H 0.0596 0.0680 0.0471 0.145 Uiso 0.50 1 calc PR . .
C10 C 0.0000 0.0000 0.0000 0.093(7) Uani 1 8 d S . .
C11 C 0.0383(5) 0.3983(4) 0.1093(2) 0.088(2) Uani 1 1 d . . .
H11 H 0.0018 0.3706 0.0914 0.105 Uiso 1 1 calc R . .
C12 C 0.0363(5) 0.3944(5) 0.1606(2) 0.105(3) Uani 1 1 d . . .
H12 H -0.0003 0.3640 0.1765 0.126 Uiso 1 1 calc R . .
C13 C 0.0888(5) 0.4361(5) 0.1870(2) 0.093(3) Uani 1 1 d . . .
C14 C 0.1393(6) 0.4791(6) 0.1627(2) 0.125(3) Uani 1 1 d . . .
H14 H 0.1751 0.5087 0.1798 0.150 Uiso 1 1 calc R . .
C15 C 0.1389(5) 0.4798(5) 0.1109(2) 0.097(2) Uani 1 1 d . . .
H15 H 0.1748 0.5101 0.0944 0.117 Uiso 1 1 calc R . .
O1 O 0.4245(2) 0.0457(2) 0.0000 0.0395(8) Uani 1 2 d S . .
O2 O 0.4485(2) 0.1703(2) 0.0000 0.0470(9) Uani 1 2 d S . .
O3 O 0.2221(3) 0.3601(2) 0.0000 0.0698(15) Uani 1 2 d S . .
O6 O 0.1071(2) 0.3095(2) 0.0000 0.0658(14) Uani 1 2 d S . .
O11 O 0.1378(3) 0.0226(3) 0.0000 0.121(3) Uani 1 2 d S . .
N1 N 0.0897(2) 0.4393(2) 0.08531(15) 0.0546(10) Uani 1 1 d . . .
N2 N 0.0972(4) 0.4444(4) 0.2424(3) 0.112(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
Cd1 0.0353(2) 0.02054(19) 0.0453(2) 0.000 0.000 0.00194(11)
C1 0.022(2) 0.025(2) 0.055(3) 0.000 0.000 0.0017(16)
C2 0.023(2) 0.028(2) 0.076(4) 0.000 0.000 -0.0027(18)
C3 0.017(2) 0.030(3) 0.160(8) 0.000 0.000 0.0047(19)
C4 0.020(2) 0.028(3) 0.193(9) 0.000 0.000 -0.006(2)
C5 0.028(3) 0.018(2) 0.207(9) 0.000 0.000 0.004(2)
C6 0.029(2) 0.016(2) 0.102(4) 0.000 0.000 0.0042(17)
C7 0.027(2) 0.026(2) 0.083(4) 0.000 0.000 -0.0010(18)
C8 0.038(3) 0.020(2) 0.082(4) 0.000 0.000 0.0113(19)
C9 0.031(2) 0.0276(19) 0.303(9) -0.014(6) 0.009(7) -0.0098(15)
C10 0.023(3) 0.023(3) 0.23(2) 0.000 0.000 0.000
C11 0.094(5) 0.111(5) 0.057(3) 0.019(3) 0.001(3) -0.020(4)
C12 0.119(6) 0.141(7) 0.057(4) 0.030(4) 0.020(4) -0.001(5)
C13 0.108(5) 0.126(6) 0.044(3) 0.003(3) -0.002(3) 0.032(5)
C14 0.149(8) 0.176(9) 0.049(3) -0.013(4) -0.018(4) -0.024(7)
C15 0.114(6) 0.129(6) 0.049(3) 0.000(3) -0.017(3) -0.034(5)
O1 0.0259(16) 0.0293(17) 0.063(2) 0.000 0.000 0.0052(14)
O2 0.0299(18) 0.0276(18) 0.083(3) 0.000 0.000 -0.0035(14)
O3 0.040(2) 0.0207(18) 0.149(5) 0.000 0.000 -0.0030(15)
O6 0.032(2) 0.0274(19) 0.138(4) 0.000 0.000 0.0092(15)
O11 0.031(2) 0.0276(19) 0.303(9) -0.014(6) 0.009(7) -0.0098(15)
N1 0.062(2) 0.058(2) 0.045(2) 0.0072(16) -0.0027(16) 0.0079(17)
N2 0.110(5) 0.109(5) 0.117(6) 0.004(4) 0.000(4) -0.014(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.260(4) . ?
Cd1 N1 2.327(4) 11 ?
Cd1 N1 2.327(4) . ?
Cd1 O2 2.345(4) 10_565 ?
Cd1 O1 2.439(4) 2 ?
Cd1 O1 2.503(3) 10_565 ?
Cd1 O3 2.605(4) . ?
C1 O2 1.249(6) . ?
C1 O1 1.272(6) . ?
C1 C2 1.514(7) . ?
C2 C3 1.362(7) . ?
C2 C7 1.406(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.372(8) . ?
C4 O11 1.389(7) . ?
C5 C6 1.424(7) . ?
C6 C7 1.373(7) . ?
C6 C8 1.493(6) . ?
C8 O3 1.232(7) . ?
C8 O6 1.265(7) . ?
C9 C10 1.480(12) . ?
C9 O11 1.480(12) . ?
C10 C9 1.480(12) 9 ?
C10 C9 1.480(12) 10 ?
C10 C9 1.480(12) 3 ?
C10 C9 1.480(12) 2 ?
C10 C9 1.480(12) 11 ?
C10 C9 1.480(12) 4 ?
C10 C9 1.480(12) 12 ?
C11 N1 1.313(8) . ?
C11 C12 1.402(9) . ?
C12 C13 1.366(13) . ?
C13 C14 1.325(12) . ?
C13 N2 1.525(11) . ?
C14 C15 1.414(8) . ?
C15 N1 1.305(8) . ?
O1 Cd1 2.439(4) 10 ?
O1 Cd1 2.503(3) 2_655 ?
O2 Cd1 2.345(4) 2_655 ?
O11 C9 1.480(12) 11 ?
N2 N2 1.100(13) 8 ?

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
O6 Cd1 N1 90.14(10) . 11 ?
O6 Cd1 N1 90.14(10) . . ?
N1 Cd1 N1 176.0(2) 11 . ?
O6 Cd1 O2 140.27(14) . 10_565 ?
N1 Cd1 O2 91.16(10) 11 10_565 ?
N1 Cd1 O2 91.16(10) . 10_565 ?
O6 Cd1 O1 89.56(13) . 2 ?
N1 Cd1 O1 88.03(10) 11 2 ?
N1 Cd1 O1 88.03(10) . 2 ?
O2 Cd1 O1 130.17(12) 10_565 2 ?
O6 Cd1 O1 165.93(14) . 10_565 ?
N1 Cd1 O1 89.39(9) 11 10_565 ?
N1 Cd1 O1 89.39(9) . 10_565 ?
O2 Cd1 O1 53.80(12) 10_565 10_565 ?
O1 Cd1 O1 76.37(13) 2 10_565 ?
O6 Cd1 O3 52.56(13) . . ?
N1 Cd1 O3 91.65(9) 11 . ?
N1 Cd1 O3 91.65(9) . . ?
O2 Cd1 O3 87.71(12) 10_565 . ?
O1 Cd1 O3 142.12(12) 2 . ?
O1 Cd1 O3 141.51(12) 10_565 . ?
O2 C1 O1 121.3(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 C2 118.6(4) . . ?
C3 C2 C7 121.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C7 C2 C1 118.7(4) . . ?
C2 C3 C4 119.6(5) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 O11 122.6(5) . . ?
C3 C4 O11 116.1(5) . . ?
C4 C5 C6 118.8(5) . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 C8 122.8(5) . . ?
C5 C6 C8 117.1(5) . . ?
C6 C7 C2 119.0(5) . . ?
O3 C8 O6 121.3(5) . . ?
O3 C8 C6 121.4(5) . . ?
O6 C8 C6 117.3(5) . . ?
C10 C9 O11 109.7(11) . . ?
C9 C10 C9 71.1(6) 9 10 ?
C9 C10 C9 180.0(13) 9 . ?
C9 C10 C9 108.9(6) 10 . ?
C9 C10 C9 69.4(11) 9 3 ?
C9 C10 C9 108.9(6) 10 3 ?
C9 C10 C9 110.6(11) . 3 ?
C9 C10 C9 108.9(6) 9 2 ?
C9 C10 C9 180.0(13) 10 2 ?
C9 C10 C9 71.1(6) . 2 ?
C9 C10 C9 71.1(6) 3 2 ?
C9 C10 C9 110.6(11) 9 11 ?
C9 C10 C9 71.1(6) 10 11 ?
C9 C10 C9 69.4(11) . 11 ?
C9 C10 C9 180.0(13) 3 11 ?
C9 C10 C9 108.9(6) 2 11 ?
C9 C10 C9 108.9(6) 9 4 ?
C9 C10 C9 69.4(11) 10 4 ?
C9 C10 C9 71.1(6) . 4 ?
C9 C10 C9 71.1(6) 3 4 ?
C9 C10 C9 110.6(11) 2 4 ?
C9 C10 C9 108.9(6) 11 4 ?
C9 C10 C9 71.1(6) 9 12 ?
C9 C10 C9 110.6(11) 10 12 ?
C9 C10 C9 108.9(6) . 12 ?
C9 C10 C9 108.9(6) 3 12 ?
C9 C10 C9 69.4(11) 2 12 ?
C9 C10 C9 71.1(6) 11 12 ?
C9 C10 C9 180.0(13) 4 12 ?
N1 C11 C12 122.6(7) . . ?
C13 C12 C11 118.9(8) . . ?
C14 C13 C12 118.3(7) . . ?
C14 C13 N2 112.3(7) . . ?
C12 C13 N2 129.3(8) . . ?
C13 C14 C15 120.0(8) . . ?
N1 C15 C14 122.2(7) . . ?
C1 O1 Cd1 167.9(3) . 10 ?
C1 O1 Cd1 88.5(3) . 2_655 ?
Cd1 O1 Cd1 103.63(13) 10 2_655 ?
C1 O2 Cd1 96.4(3) . 2_655 ?
C8 O3 Cd1 85.3(3) . . ?
C8 O6 Cd1 100.8(3) . . ?
C4 O11 C9 122.0(5) . 11 ?
C4 O11 C9 122.0(5) . . ?
C9 O11 C9 69.4(12) 11 . ?
C15 N1 C11 117.9(6) . . ?
C15 N1 Cd1 120.7(4) . . ?
C11 N1 Cd1 121.4(4) . . ?
N2 N2 C13 104.5(11) 8 . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.100

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.240 0.159 5085 230 ' '
_platon_squeeze_details          
;
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 790101'
#TrackingRef '1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.50 H120.50 Cd4 N15.50 O35.50'
_chemical_formula_weight         2551.21

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           tetragonal
_symmetry_space_group_name_H-M   P4/mnc

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

_cell_length_a                   17.322(2)
_cell_length_b                   17.322(2)
_cell_length_c                   23.419(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7027(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15235
_cell_measurement_theta_min      3.5283
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2604
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48365
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4056
_reflns_number_gt                3919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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.

The structure contains disordered solvents.
Because it was difficult to refine a xonsisten disordered model,
their contribution was subtracted from the observed structure factors
according to the BYPASS procedure, as implemented in PLATON.
van der Sluis, P., Spek, A. L. (1990). Acta Cryst. A46, 194-201.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

The contribution of the disordered solvents removed by the SQUEEZE process was
included in the overall formula, formulaweight, density, F(000), etc.

(see more at the bottom of this .cif file)
;

_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^)+(0.0838P)^2^+19.1826P] 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         4056
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.09563(2) 0.439857(18) 0.5000 0.03093(16) Uani 1 2 d S . .
C1 C 0.1151(3) 0.5983(3) 0.5000 0.0299(10) Uani 1 2 d S . .
C2 C 0.1313(3) 0.6832(3) 0.5000 0.0334(11) Uani 1 2 d S . .
C3 C 0.0714(3) 0.7354(3) 0.5000 0.0492(17) Uani 1 2 d S . .
H3 H 0.0207 0.7178 0.5000 0.059 Uiso 1 2 calc SR . .
C4 C 0.0866(3) 0.8141(3) 0.5000 0.066(2) Uani 1 2 d S . .
C5 C 0.1613(3) 0.8410(3) 0.5000 0.072(3) Uani 1 2 d S . .
H5 H 0.1710 0.8938 0.5000 0.087 Uiso 1 2 calc SR . .
C6 C 0.2229(3) 0.7881(3) 0.5000 0.0436(13) Uani 1 2 d S . .
C7 C 0.2081(3) 0.7095(3) 0.5000 0.0403(13) Uani 1 2 d S . .
H7 H 0.2486 0.6743 0.5000 0.048 Uiso 1 2 calc SR . .
C8 C 0.3038(3) 0.8204(3) 0.5000 0.0429(13) Uani 1 2 d S . .
C9 C 0.0181(5) 0.9310(5) 0.5393(7) 0.091(2) Uani 0.50 1 d P . .
H9A H 0.0666 0.9389 0.5591 0.109 Uiso 0.50 1 calc PR . .
H9B H -0.0225 0.9239 0.5673 0.109 Uiso 0.50 1 calc PR . .
C10 C 0.0000 1.0000 0.5000 0.060(4) Uani 1 8 d S . .
C11 C 0.1291(3) 0.4796(3) 0.6319(2) 0.0614(7) Uani 1 1 d . . .
H11 H 0.1623 0.5148 0.6148 0.074 Uiso 1 1 calc R . .
C12 C 0.1278(3) 0.4757(3) 0.6912(2) 0.0614(7) Uani 1 1 d . . .
H12 H 0.1608 0.5068 0.7125 0.074 Uiso 1 1 calc R . .
C13 C 0.0783(3) 0.4263(3) 0.7186(2) 0.0614(7) Uani 1 1 d . . .
C14 C 0.0327(5) 0.3828(4) 0.6835(2) 0.098(3) Uani 1 1 d . . .
H14 H -0.0026 0.3482 0.6991 0.118 Uiso 1 1 calc R . .
C15 C 0.0388(5) 0.3902(4) 0.6252(3) 0.095(3) Uani 1 1 d . . .
H15 H 0.0068 0.3596 0.6028 0.114 Uiso 1 1 calc R . .
O1 O 0.0452(2) 0.5752(2) 0.5000 0.0363(8) Uani 1 2 d S . .
O2 O 0.1701(2) 0.5518(2) 0.5000 0.0450(10) Uani 1 2 d S . .
O3 O 0.0231(2) 0.8621(3) 0.5000 0.091(2) Uani 1 2 d S . .
O4 O 0.3105(2) 0.8923(2) 0.5000 0.0531(12) Uani 1 2 d S . .
O5 O 0.3597(2) 0.7773(3) 0.5000 0.0731(18) Uani 1 2 d S . .
N1 N 0.0861(3) 0.4366(3) 0.5990(2) 0.0614(7) 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
Cd1 0.0341(2) 0.0183(2) 0.0404(3) 0.000 0.000 0.00161(12)
C1 0.026(2) 0.021(2) 0.043(3) 0.000 0.000 -0.0009(17)
C2 0.022(2) 0.020(2) 0.059(3) 0.000 0.000 0.0011(17)
C3 0.020(2) 0.022(2) 0.106(5) 0.000 0.000 -0.0008(18)
C4 0.024(3) 0.020(2) 0.154(8) 0.000 0.000 0.003(2)
C5 0.022(3) 0.019(2) 0.176(9) 0.000 0.000 -0.004(2)
C6 0.024(2) 0.021(2) 0.086(4) 0.000 0.000 -0.0007(18)
C7 0.019(2) 0.022(2) 0.080(4) 0.000 0.000 0.0019(17)
C8 0.021(2) 0.031(3) 0.076(4) 0.000 0.000 -0.0079(19)
C9 0.0270(19) 0.0262(18) 0.219(7) 0.004(6) 0.002(6) 0.0064(15)
C10 0.019(3) 0.019(3) 0.142(14) 0.000 0.000 0.000
C11 0.0729(16) 0.0676(15) 0.0438(13) 0.0027(10) -0.0025(11) -0.0195(13)
C12 0.0729(16) 0.0676(15) 0.0438(13) 0.0027(10) -0.0025(11) -0.0195(13)
C13 0.0729(16) 0.0676(15) 0.0438(13) 0.0027(10) -0.0025(11) -0.0195(13)
C14 0.138(7) 0.117(6) 0.040(3) 0.004(3) -0.002(3) -0.085(6)
C15 0.135(6) 0.105(5) 0.044(3) 0.004(3) -0.008(3) -0.073(5)
O1 0.0300(17) 0.0233(16) 0.056(2) 0.000 0.000 -0.0060(15)
O2 0.0306(19) 0.0219(17) 0.083(3) 0.000 0.000 0.0045(14)
O3 0.0270(19) 0.0262(18) 0.219(7) 0.004(6) 0.002(6) 0.0064(15)
O4 0.0210(17) 0.0288(19) 0.109(4) 0.000 0.000 -0.0092(14)
O5 0.0203(18) 0.038(2) 0.160(6) 0.000 0.000 0.0016(17)
N1 0.0729(16) 0.0676(15) 0.0438(13) 0.0027(10) -0.0025(11) -0.0195(13)

_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 O4 2.251(4) 2_655 ?
Cd1 N1 2.326(5) 11_556 ?
Cd1 N1 2.326(5) . ?
Cd1 O2 2.329(4) . ?
Cd1 O1 2.453(4) 9_566 ?
Cd1 O1 2.503(4) . ?
Cd1 O5 2.603(5) 2_655 ?
C1 O2 1.248(6) . ?
C1 O1 1.275(6) . ?
C1 C2 1.498(6) . ?
C2 C3 1.375(7) . ?
C2 C7 1.405(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.376(8) . ?
C4 O3 1.378(7) . ?
C5 C6 1.406(7) . ?
C6 C7 1.386(7) . ?
C6 C8 1.509(7) . ?
C8 O5 1.223(7) . ?
C8 O4 1.251(7) . ?
C9 O3 1.509(13) . ?
C9 C10 1.541(12) . ?
C10 C9 1.541(12) 2_665 ?
C10 C9 1.541(12) 3_575 ?
C10 C9 1.541(12) 11_556 ?
C10 C9 1.541(12) 9_576 ?
C10 C9 1.541(12) 4_465 ?
C10 C9 1.541(12) 10_466 ?
C10 C9 1.541(12) 12_666 ?
C11 N1 1.306(7) . ?
C11 C12 1.391(7) . ?
C12 C13 1.370(8) . ?
C13 C14 1.367(8) . ?
C13 C13 1.474(11) 8_556 ?
C14 C15 1.375(8) . ?
C15 N1 1.301(8) . ?
O1 Cd1 2.453(4) 9_566 ?
O3 C9 1.509(13) 11_556 ?
O4 Cd1 2.251(4) 10_566 ?
O5 Cd1 2.602(5) 10_566 ?

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
O4 Cd1 N1 88.98(12) 2_655 11_556 ?
O4 Cd1 N1 88.98(12) 2_655 . ?
N1 Cd1 N1 171.3(2) 11_556 . ?
O4 Cd1 O2 141.04(14) 2_655 . ?
N1 Cd1 O2 93.44(11) 11_556 . ?
N1 Cd1 O2 93.44(11) . . ?
O4 Cd1 O1 89.20(13) 2_655 9_566 ?
N1 Cd1 O1 85.78(12) 11_556 9_566 ?
N1 Cd1 O1 85.78(12) . 9_566 ?
O2 Cd1 O1 129.76(12) . 9_566 ?
O4 Cd1 O1 164.87(14) 2_655 . ?
N1 Cd1 O1 89.89(12) 11_556 . ?
N1 Cd1 O1 89.89(12) . . ?
O2 Cd1 O1 54.09(13) . . ?
O1 Cd1 O1 75.67(13) 9_566 . ?
O4 Cd1 O5 52.45(14) 2_655 2_655 ?
N1 Cd1 O5 92.71(12) 11_556 2_655 ?
N1 Cd1 O5 92.71(12) . 2_655 ?
O2 Cd1 O5 88.59(13) . 2_655 ?
O1 Cd1 O5 141.65(12) 9_566 2_655 ?
O1 Cd1 O5 142.68(13) . 2_655 ?
O2 C1 O1 121.5(4) . . ?
O2 C1 C2 119.4(4) . . ?
O1 C1 C2 119.1(4) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 C1 119.7(4) . . ?
C2 C3 C4 120.1(5) . . ?
C5 C4 O3 123.1(5) . . ?
C5 C4 C3 120.7(5) . . ?
O3 C4 C3 116.2(5) . . ?
C4 C5 C6 119.5(5) . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 C8 122.4(5) . . ?
C5 C6 C8 117.6(5) . . ?
C6 C7 C2 119.6(5) . . ?
O5 C8 O4 122.3(5) . . ?
O5 C8 C6 120.7(5) . . ?
O4 C8 C6 117.0(5) . . ?
O3 C9 C10 105.1(10) . . ?
C9 C10 C9 69.1(5) 2_665 3_575 ?
C9 C10 C9 110.9(6) 2_665 11_556 ?
C9 C10 C9 180.0(10) 3_575 11_556 ?
C9 C10 C9 110.9(6) 2_665 9_576 ?
C9 C10 C9 73.3(11) 3_575 9_576 ?
C9 C10 C9 106.7(11) 11_556 9_576 ?
C9 C10 C9 106.7(11) 2_665 4_465 ?
C9 C10 C9 69.1(6) 3_575 4_465 ?
C9 C10 C9 110.9(6) 11_556 4_465 ?
C9 C10 C9 110.9(6) 9_576 4_465 ?
C9 C10 C9 69.1(5) 2_665 . ?
C9 C10 C9 106.7(11) 3_575 . ?
C9 C10 C9 73.3(11) 11_556 . ?
C9 C10 C9 180.0(10) 9_576 . ?
C9 C10 C9 69.1(5) 4_465 . ?
C9 C10 C9 180.000(2) 2_665 10_466 ?
C9 C10 C9 110.9(6) 3_575 10_466 ?
C9 C10 C9 69.1(6) 11_556 10_466 ?
C9 C10 C9 69.1(6) 9_576 10_466 ?
C9 C10 C9 73.3(11) 4_465 10_466 ?
C9 C10 C9 110.9(6) . 10_466 ?
C9 C10 C9 73.3(11) 2_665 12_666 ?
C9 C10 C9 110.9(6) 3_575 12_666 ?
C9 C10 C9 69.1(5) 11_556 12_666 ?
C9 C10 C9 69.1(5) 9_576 12_666 ?
C9 C10 C9 180.000(4) 4_465 12_666 ?
C9 C10 C9 110.9(6) . 12_666 ?
C9 C10 C9 106.7(11) 10_466 12_666 ?
N1 C11 C12 123.5(5) . . ?
C13 C12 C11 120.5(5) . . ?
C14 C13 C12 115.1(5) . . ?
C14 C13 C13 122.6(7) . 8_556 ?
C12 C13 C13 122.3(7) . 8_556 ?
C13 C14 C15 120.1(6) . . ?
N1 C15 C14 125.0(6) . . ?
C1 O1 Cd1 167.9(3) . 9_566 ?
C1 O1 Cd1 87.8(3) . . ?
Cd1 O1 Cd1 104.33(13) 9_566 . ?
C1 O2 Cd1 96.6(3) . . ?
C4 O3 C9 121.5(5) . . ?
C4 O3 C9 121.5(5) . 11_556 ?
C9 O3 C9 75.1(11) . 11_556 ?
C8 O4 Cd1 100.6(3) . 10_566 ?
C8 O5 Cd1 84.6(3) . 10_566 ?
C15 N1 C11 115.7(5) . . ?
C15 N1 Cd1 122.0(4) . . ?
C11 N1 Cd1 122.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.097

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.008 0.342 4140 64 ' '
_platon_squeeze_details          
;
;

# Attachment '4.CIF'

data_4:
_database_code_depnum_ccdc_archive 'CCDC 790102'
#TrackingRef '4.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H185 Cd4 N19 O51'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         3327.61

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m'
_symmetry_int_tables_number      83
_chemical_absolute_configuration ?

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

_cell_length_a                   17.433(5)
_cell_length_b                   17.433(5)
_cell_length_c                   16.137(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4904(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10402
_cell_measurement_theta_min      2.7817
_cell_measurement_theta_max      27.4565
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1722
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31740
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5624
_reflns_number_gt                5215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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.

The structure contains disordered solvents.
Because it was difficult to refine a xonsisten disordered model,
their contribution was subtracted from the observed structure factors
according to the BYPASS procedure, as implemented in PLATON.
van der Sluis, P., Spek, A. L. (1990). Acta Cryst. A46, 194-201.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

The contribution of the disordered solvents removed by the SQUEEZE process was
included in the overall formula, formulaweight, density, F(000), etc.

(see more at the bottom of this .cif file)
;

_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^)+(0.1021P)^2^+5.0647P] 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         5624
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.094658(18) 0.560489(16) 0.0000 0.03241(14) Uani 1 2 d S . .
C1 C 0.0000 0.0000 0.0000 0.055(3) Uani 1 8 d S . .
C2 C 0.0188(5) 0.0680(4) -0.0577(9) 0.087(4) Uani 0.50 1 d P . .
H2A H 0.0667 0.0599 -0.0858 0.104 Uiso 0.50 1 d PR . .
H2B H -0.0210 0.0747 -0.0982 0.104 Uiso 0.50 1 d PR . .
C3 C 0.0864(3) 0.1854(3) 0.0000 0.066(2) Uani 1 2 d S . .
C4 C 0.0722(3) 0.2639(3) 0.0000 0.0481(13) Uani 1 2 d S . .
H4 H 0.0216 0.2809 0.0000 0.058 Uiso 1 2 calc SR . .
C5 C 0.1304(3) 0.3173(2) 0.0000 0.0393(10) Uani 1 2 d S . .
C6 C 0.2073(2) 0.2895(2) 0.0000 0.0386(10) Uani 1 2 d S . .
H6 H 0.2478 0.3242 0.0000 0.046 Uiso 1 2 calc SR . .
C7 C 0.2226(3) 0.2111(3) 0.0000 0.0473(13) Uani 1 2 d S . .
C8 C 0.1612(3) 0.1581(3) 0.0000 0.075(2) Uani 1 2 d S . .
H8 H 0.1708 0.1057 0.0000 0.090 Uiso 1 2 calc SR . .
C9 C 0.1142(2) 0.4014(2) 0.0000 0.0301(8) Uani 1 2 d S . .
C10 C 0.3032(2) 0.1791(3) 0.0000 0.0418(11) Uani 1 2 d S . .
C11 C 0.1381(4) 0.5170(4) 0.1888(3) 0.0786(9) Uani 1 1 d . . .
H11 H 0.1727 0.4857 0.1608 0.094 Uiso 1 1 calc R . .
C12 C 0.1390(4) 0.5171(4) 0.2757(3) 0.0786(9) Uani 1 1 d . . .
H12 H 0.1735 0.4860 0.3040 0.094 Uiso 1 1 calc R . .
C13 C 0.0884(4) 0.5636(4) 0.3199(4) 0.0786(9) Uani 1 1 d . . .
C14 C 0.0395(4) 0.6071(4) 0.2733(3) 0.0827(17) Uani 1 1 d . . .
H14 H 0.0045 0.6394 0.2993 0.099 Uiso 1 1 calc R . .
C15 C 0.0417(4) 0.6034(3) 0.1879(3) 0.0740(15) Uani 1 1 d . . .
H15 H 0.0071 0.6336 0.1586 0.089 Uiso 1 1 calc R . .
C16 C 0.0884(5) 0.5649(5) 0.4123(4) 0.1072(17) Uani 1 1 d . . .
C17 C 0.0524(5) 0.6195(5) 0.4568(3) 0.1072(17) Uani 1 1 d . . .
H17 H 0.0258 0.6595 0.4277 0.129 Uiso 1 1 d R . .
C18 C 0.1242(5) 0.5067(5) 0.4558(3) 0.1072(17) Uani 1 1 d . . .
H18 H 0.1508 0.4668 0.4267 0.129 Uiso 1 1 d R . .
O1 O 0.04478(18) 0.42476(18) 0.0000 0.0392(8) Uani 1 2 d S . .
O2 O 0.1698(2) 0.44803(18) 0.0000 0.0441(8) Uani 1 2 d S . .
O3 O 0.3592(2) 0.2229(2) 0.0000 0.0709(15) Uani 1 2 d S . .
O4 O 0.3097(2) 0.1074(2) 0.0000 0.0588(12) Uani 1 2 d S . .
O5 O 0.0231(2) 0.1377(2) 0.0000 0.104(3) Uani 1 2 d S . .
N1 N 0.08963(19) 0.56013(18) 0.1444(2) 0.0473(8) 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
Cd1 0.0363(2) 0.02011(18) 0.0408(2) 0.000 0.000 -0.00161(10)
C1 0.028(3) 0.028(3) 0.108(10) 0.000 0.000 0.000
C2 0.031(4) 0.029(4) 0.201(13) 0.015(5) -0.008(5) -0.009(3)
C3 0.031(3) 0.029(3) 0.138(7) 0.000 0.000 -0.002(2)
C4 0.024(2) 0.028(2) 0.093(4) 0.000 0.000 -0.0022(16)
C5 0.032(2) 0.0193(19) 0.067(3) 0.000 0.000 0.0037(15)
C6 0.0220(19) 0.025(2) 0.069(3) 0.000 0.000 0.0005(14)
C7 0.027(2) 0.025(2) 0.091(4) 0.000 0.000 0.0046(16)
C8 0.030(3) 0.020(2) 0.174(8) 0.000 0.000 0.0074(18)
C9 0.032(2) 0.0207(18) 0.037(2) 0.000 0.000 0.0048(14)
C10 0.0188(19) 0.032(2) 0.074(4) 0.000 0.000 0.0056(15)
C11 0.100(2) 0.095(2) 0.0399(14) -0.0014(14) -0.0058(14) 0.0264(18)
C12 0.100(2) 0.095(2) 0.0399(14) -0.0014(14) -0.0058(14) 0.0264(18)
C13 0.100(2) 0.095(2) 0.0399(14) -0.0014(14) -0.0058(14) 0.0264(18)
C14 0.110(4) 0.101(4) 0.038(2) -0.010(2) 0.001(2) 0.039(4)
C15 0.099(4) 0.089(4) 0.035(2) -0.005(2) -0.005(2) 0.034(3)
C16 0.155(4) 0.129(3) 0.0382(17) 0.0001(16) 0.0008(18) 0.055(3)
C17 0.155(4) 0.129(3) 0.0382(17) 0.0001(16) 0.0008(18) 0.055(3)
C18 0.155(4) 0.129(3) 0.0382(17) 0.0001(16) 0.0008(18) 0.055(3)
O1 0.0313(16) 0.0231(14) 0.063(2) 0.000 0.000 0.0046(12)
O2 0.0366(18) 0.0224(15) 0.073(3) 0.000 0.000 -0.0030(12)
O3 0.0263(18) 0.0346(19) 0.152(5) 0.000 0.000 -0.0008(13)
O4 0.0278(17) 0.0310(17) 0.118(4) 0.000 0.000 0.0076(13)
O5 0.032(2) 0.0275(19) 0.253(9) 0.000 0.000 -0.0043(15)
N1 0.0544(18) 0.0466(17) 0.0409(17) -0.0046(13) -0.0033(13) -0.0040(12)

_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 O4 2.274(4) 6_565 ?
Cd1 N1 2.332(4) 7 ?
Cd1 N1 2.332(4) . ?
Cd1 O2 2.358(3) . ?
Cd1 O1 2.444(3) 5_565 ?
Cd1 O1 2.521(3) . ?
Cd1 O3 2.637(4) 6_565 ?
C1 C2 1.542(10) 7 ?
C1 C2 1.542(10) 3 ?
C1 C2 1.542(10) 2 ?
C1 C2 1.542(10) . ?
C1 C2 1.542(10) 4 ?
C1 C2 1.542(10) 6 ?
C1 C2 1.542(10) 5 ?
C1 C2 1.542(10) 8 ?
C2 O5 1.533(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 O5 1.382(7) . ?
C3 C8 1.388(7) . ?
C3 C4 1.391(7) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(6) . ?
C5 C9 1.493(5) . ?
C6 C7 1.392(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(7) . ?
C7 C10 1.512(6) . ?
C8 H8 0.9300 . ?
C9 O2 1.266(5) . ?
C9 O1 1.277(5) . ?
C10 O3 1.239(6) . ?
C10 O4 1.255(6) . ?
C11 N1 1.338(6) . ?
C11 C12 1.403(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(8) . ?
C13 C16 1.490(8) . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 N1 1.326(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.347(10) . ?
C16 C18 1.384(10) . ?
C17 C17 1.395(11) 7_556 ?
C17 H17 0.9600 . ?
C18 C18 1.426(11) 7_556 ?
C18 H18 0.9600 . ?
O1 Cd1 2.444(3) 5_565 ?
O3 Cd1 2.637(4) 2_655 ?
O4 Cd1 2.274(4) 2_655 ?
O5 C2 1.533(12) 7 ?

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
O4 Cd1 N1 90.37(8) 6_565 7 ?
O4 Cd1 N1 90.37(8) 6_565 . ?
N1 Cd1 N1 175.68(16) 7 . ?
O4 Cd1 O2 140.61(13) 6_565 . ?
N1 Cd1 O2 91.07(8) 7 . ?
N1 Cd1 O2 91.07(8) . . ?
O4 Cd1 O1 89.59(11) 6_565 5_565 ?
N1 Cd1 O1 87.88(8) 7 5_565 ?
N1 Cd1 O1 87.88(8) . 5_565 ?
O2 Cd1 O1 129.80(11) . 5_565 ?
O4 Cd1 O1 165.44(12) 6_565 . ?
N1 Cd1 O1 89.11(8) 7 . ?
N1 Cd1 O1 89.11(8) . . ?
O2 Cd1 O1 53.94(11) . . ?
O1 Cd1 O1 75.86(12) 5_565 . ?
O4 Cd1 O3 52.33(12) 6_565 6_565 ?
N1 Cd1 O3 91.91(8) 7 6_565 ?
N1 Cd1 O3 91.91(8) . 6_565 ?
O2 Cd1 O3 88.29(11) . 6_565 ?
O1 Cd1 O3 141.91(11) 5_565 6_565 ?
O1 Cd1 O3 142.23(11) . 6_565 ?
C2 C1 C2 180.0(11) 7 3 ?
C2 C1 C2 111.4(5) 7 2 ?
C2 C1 C2 68.6(5) 3 2 ?
C2 C1 C2 74.3(10) 7 . ?
C2 C1 C2 105.7(10) 3 . ?
C2 C1 C2 68.6(5) 2 . ?
C2 C1 C2 111.4(5) 7 4 ?
C2 C1 C2 68.6(5) 3 4 ?
C2 C1 C2 105.7(10) 2 4 ?
C2 C1 C2 68.6(5) . 4 ?
C2 C1 C2 68.6(5) 7 6 ?
C2 C1 C2 111.4(5) 3 6 ?
C2 C1 C2 180.0(11) 2 6 ?
C2 C1 C2 111.4(5) . 6 ?
C2 C1 C2 74.3(10) 4 6 ?
C2 C1 C2 105.7(10) 7 5 ?
C2 C1 C2 74.3(10) 3 5 ?
C2 C1 C2 111.4(5) 2 5 ?
C2 C1 C2 180.0(11) . 5 ?
C2 C1 C2 111.4(5) 4 5 ?
C2 C1 C2 68.6(5) 6 5 ?
C2 C1 C2 68.6(5) 7 8 ?
C2 C1 C2 111.4(5) 3 8 ?
C2 C1 C2 74.3(10) 2 8 ?
C2 C1 C2 111.4(5) . 8 ?
C2 C1 C2 180.0(11) 4 8 ?
C2 C1 C2 105.7(10) 6 8 ?
C2 C1 C2 68.6(5) 5 8 ?
O5 C2 C1 104.6(9) . . ?
O5 C2 H2A 111.2 . . ?
C1 C2 H2A 110.9 . . ?
O5 C2 H2B 110.6 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 109.0 . . ?
O5 C3 C8 123.0(5) . . ?
O5 C3 C4 116.7(5) . . ?
C8 C3 C4 120.3(5) . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C9 121.6(4) . . ?
C6 C5 C9 120.8(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 C10 122.7(4) . . ?
C8 C7 C10 117.5(4) . . ?
C3 C8 C7 119.2(5) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
O2 C9 O1 121.4(4) . . ?
O2 C9 C5 119.1(4) . . ?
O1 C9 C5 119.5(4) . . ?
O3 C10 O4 122.8(4) . . ?
O3 C10 C7 120.4(4) . . ?
O4 C10 C7 116.8(4) . . ?
N1 C11 C12 122.7(5) . . ?
N1 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 115.8(5) . . ?
C14 C13 C16 122.7(5) . . ?
C12 C13 C16 121.5(5) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N1 C15 C14 124.9(5) . . ?
N1 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C17 C16 C18 117.2(6) . . ?
C17 C16 C13 123.0(6) . . ?
C18 C16 C13 119.7(6) . . ?
C16 C17 C17 122.2(4) . 7_556 ?
C16 C17 H17 118.5 . . ?
C17 C17 H17 119.3 7_556 . ?
C16 C18 C18 120.5(4) . 7_556 ?
C16 C18 H18 120.1 . . ?
C18 C18 H18 119.3 7_556 . ?
C9 O1 Cd1 167.4(3) . 5_565 ?
C9 O1 Cd1 88.4(2) . . ?
Cd1 O1 Cd1 104.14(12) 5_565 . ?
C9 O2 Cd1 96.2(3) . . ?
C10 O3 Cd1 84.1(3) . 2_655 ?
C10 O4 Cd1 100.8(3) . 2_655 ?
C3 O5 C2 121.0(4) . . ?
C3 O5 C2 121.0(4) . 7 ?
C2 O5 C2 74.8(9) . 7 ?
C15 N1 C11 115.7(4) . . ?
C15 N1 Cd1 123.4(3) . . ?
C11 N1 Cd1 120.8(3) . . ?

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
C2 C1 C2 O5 -9.8(7) 7 . . . ?
C2 C1 C2 O5 170.2(7) 3 . . . ?
C2 C1 C2 O5 111.3(7) 2 . . . ?
C2 C1 C2 O5 -130.9(7) 4 . . . ?
C2 C1 C2 O5 -68.7(7) 6 . . . ?
C2 C1 C2 O5 -56(100) 5 . . . ?
C2 C1 C2 O5 49.1(7) 8 . . . ?
O5 C3 C4 C5 180.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C9 C5 C6 C7 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C10 180.0 . . . . ?
O5 C3 C8 C7 180.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C10 C7 C8 C3 180.0 . . . . ?
C4 C5 C9 O2 180.0 . . . . ?
C6 C5 C9 O2 0.0 . . . . ?
C4 C5 C9 O1 0.0 . . . . ?
C6 C5 C9 O1 180.0 . . . . ?
C6 C7 C10 O3 0.0 . . . . ?
C8 C7 C10 O3 180.0 . . . . ?
C6 C7 C10 O4 180.0 . . . . ?
C8 C7 C10 O4 0.0 . . . . ?
N1 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C11 C12 C13 C16 -179.8(7) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C16 C13 C14 C15 -179.7(7) . . . . ?
C13 C14 C15 N1 -0.7(11) . . . . ?
C14 C13 C16 C17 -14.2(13) . . . . ?
C12 C13 C16 C17 165.9(8) . . . . ?
C14 C13 C16 C18 163.4(8) . . . . ?
C12 C13 C16 C18 -16.5(13) . . . . ?
C18 C16 C17 C17 1.8(11) . . . 7_556 ?
C13 C16 C17 C17 179.4(5) . . . 7_556 ?
C17 C16 C18 C18 -1.8(11) . . . 7_556 ?
C13 C16 C18 C18 -179.5(5) . . . 7_556 ?
O2 C9 O1 Cd1 180.0 . . . 5_565 ?
C5 C9 O1 Cd1 0.0 . . . 5_565 ?
O2 C9 O1 Cd1 0.0 . . . . ?
C5 C9 O1 Cd1 180.0 . . . . ?
O4 Cd1 O1 C9 180.0 6_565 . . . ?
N1 Cd1 O1 C9 91.97(8) 7 . . . ?
N1 Cd1 O1 C9 -91.97(8) . . . . ?
O2 Cd1 O1 C9 0.0 . . . . ?
O1 Cd1 O1 C9 180.0 5_565 . . . ?
O3 Cd1 O1 C9 0.0 6_565 . . . ?
O4 Cd1 O1 Cd1 0.0 6_565 . . 5_565 ?
N1 Cd1 O1 Cd1 -88.03(8) 7 . . 5_565 ?
N1 Cd1 O1 Cd1 88.03(8) . . . 5_565 ?
O2 Cd1 O1 Cd1 180.0 . . . 5_565 ?
O1 Cd1 O1 Cd1 0.0 5_565 . . 5_565 ?
O3 Cd1 O1 Cd1 180.0 6_565 . . 5_565 ?
O1 C9 O2 Cd1 0.0 . . . . ?
C5 C9 O2 Cd1 180.0 . . . . ?
O4 Cd1 O2 C9 180.0 6_565 . . . ?
N1 Cd1 O2 C9 -88.12(8) 7 . . . ?
N1 Cd1 O2 C9 88.12(8) . . . . ?
O1 Cd1 O2 C9 0.0 5_565 . . . ?
O1 Cd1 O2 C9 0.0 . . . . ?
O3 Cd1 O2 C9 180.0 6_565 . . . ?
O4 C10 O3 Cd1 0.0 . . . 2_655 ?
C7 C10 O3 Cd1 180.0 . . . 2_655 ?
O3 C10 O4 Cd1 0.0 . . . 2_655 ?
C7 C10 O4 Cd1 180.0 . . . 2_655 ?
C8 C3 O5 C2 -45.2(6) . . . . ?
C4 C3 O5 C2 134.8(6) . . . . ?
C8 C3 O5 C2 45.2(6) . . . 7 ?
C4 C3 O5 C2 -134.8(6) . . . 7 ?
C1 C2 O5 C3 127.2(4) . . . . ?
C1 C2 O5 C2 9.8(7) . . . 7 ?
C14 C15 N1 C11 0.6(9) . . . . ?
C14 C15 N1 Cd1 -177.1(5) . . . . ?
C12 C11 N1 C15 -0.1(9) . . . . ?
C12 C11 N1 Cd1 177.7(5) . . . . ?
O4 Cd1 N1 C15 52.5(4) 6_565 . . . ?
N1 Cd1 N1 C15 -47(2) 7 . . . ?
O2 Cd1 N1 C15 -166.9(4) . . . . ?
O1 Cd1 N1 C15 -37.1(4) 5_565 . . . ?
O1 Cd1 N1 C15 -113.0(4) . . . . ?
O3 Cd1 N1 C15 104.8(4) 6_565 . . . ?
O4 Cd1 N1 C11 -125.1(4) 6_565 . . . ?
N1 Cd1 N1 C11 135(2) 7 . . . ?
O2 Cd1 N1 C11 15.6(4) . . . . ?
O1 Cd1 N1 C11 145.4(4) 5_565 . . . ?
O1 Cd1 N1 C11 69.5(4) . . . . ?
O3 Cd1 N1 C11 -72.7(4) 6_565 . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.085

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.407 0.488 -0.019 3133.7 1.7
_platon_squeeze_details          
;
;


# Attachment '3.CIF'

data_d:\laue\squ
_database_code_depnum_ccdc_archive 'CCDC 790103'
#TrackingRef '3.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H134 Cd4 N16 O33'
_chemical_formula_weight         2645.92

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           tetragonal
_symmetry_space_group_name_H-M   P4/mnc

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

_cell_length_a                   17.3376(8)
_cell_length_b                   17.3376(8)
_cell_length_c                   27.957(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8403.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13497
_cell_measurement_theta_min      3.1425
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47117
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4737
_reflns_number_gt                4537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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.

The structure contains disordered solvents.
Because it was difficult to refine a xonsisten disordered model,
their contribution was subtracted from the observed structure factors
according to the BYPASS procedure, as implemented in PLATON.
van der Sluis, P., Spek, A. L. (1990). Acta Cryst. A46, 194-201.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

The contribution of the disordered solvents removed by the SQUEEZE process was
included in the overall formula, formulaweight, density, F(000), etc.

(see more at the bottom of this .cif file)

;

_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^)+(0.1127P)^2^+47.5456P] 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         4737
_refine_ls_number_parameters     121
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.2617
_refine_ls_wR_factor_gt          0.2602
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.060
_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 0.56071(3) 0.09538(3) 0.5000 0.0415(3) Uani 1 2 d S . .
C1 C 0.1815(4) 0.3039(4) 0.5000 0.048(2) Uani 1 2 d S . .
C2 C 0.2118(4) 0.2229(4) 0.5000 0.0482(19) Uani 1 2 d S . .
C3 C 0.1588(4) 0.1602(4) 0.5000 0.086(5) Uani 1 2 d S . .
H3 H 0.1060 0.1696 0.5000 0.103 Uiso 1 2 calc SR . .
C4 C 0.1853(4) 0.0871(5) 0.5000 0.080(4) Uani 1 2 d S . .
C5 C 0.2649(4) 0.0704(6) 0.5000 0.071(3) Uani 1 2 d S . .
H5 H 0.2826 0.0197 0.5000 0.085 Uiso 1 2 calc SR . .
C6 C 0.3153(4) 0.1311(4) 0.5000 0.0429(18) Uani 1 2 d S . .
C7 C 0.2906(5) 0.2081(5) 0.5000 0.052(2) Uani 1 2 d S . .
H7 H 0.3261 0.2483 0.5000 0.063 Uiso 1 2 calc SR . .
C8 C 0.4028(4) 0.1149(5) 0.5000 0.0424(17) Uani 1 2 d S . .
C9 C 0.0677(7) 0.0181(8) 0.4655(8) 0.094(6) Uani 0.50 1 d P . .
H9B H 0.0744 -0.0227 0.4421 0.113 Uiso 0.50 1 calc PR . .
H9A H 0.0597 0.0666 0.4490 0.113 Uiso 0.50 1 calc PR . .
C10 C 0.0000 0.0000 0.5000 0.094(6) Uani 1 8 d S . .
C11 C 0.5184(9) 0.1364(9) 0.3926(4) 0.128(2) Uani 1 1 d . . .
H11 H 0.4839 0.1680 0.4088 0.153 Uiso 1 1 calc R . .
C12 C 0.5201(9) 0.1407(9) 0.3413(4) 0.128(2) Uani 1 1 d . . .
H12 H 0.4887 0.1757 0.3253 0.153 Uiso 1 1 calc R . .
C13 C 0.5668(9) 0.0944(9) 0.3168(5) 0.128(2) Uani 1 1 d . . .
C14 C 0.6120(10) 0.0466(9) 0.3436(4) 0.128(2) Uani 1 1 d . . .
H14 H 0.6471 0.0141 0.3285 0.153 Uiso 1 1 calc R . .
C15 C 0.6059(10) 0.0460(10) 0.3944(4) 0.128(2) Uani 1 1 d . . .
H15 H 0.6356 0.0108 0.4114 0.153 Uiso 1 1 calc R . .
C16 C 0.5601(8) 0.1051(8) 0.2651(4) 0.128(2) Uani 1 1 d D . .
H16B H 0.5066 0.0967 0.2565 0.153 Uiso 1 1 calc R . .
H16A H 0.5716 0.1587 0.2582 0.153 Uiso 1 1 calc R . .
O1 O 0.2252(4) 0.3589(3) 0.5000 0.072(2) Uani 1 2 d S . .
O2 O 0.1373(4) 0.0226(4) 0.5000 0.135(5) Uani 1 2 d S . .
O3 O 0.4245(3) 0.0449(3) 0.5000 0.0487(14) Uani 1 2 d S . .
O7 O 0.1083(4) 0.3101(4) 0.5000 0.073(2) Uani 1 2 d S . .
O11 O 0.4483(3) 0.1700(3) 0.5000 0.0571(17) Uani 1 2 d S . .
N1 N 0.5621(7) 0.0910(8) 0.4177(4) 0.128(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
Cd1 0.0221(3) 0.0387(3) 0.0635(4) 0.000 0.000 -0.00220(18)
C1 0.029(4) 0.022(3) 0.093(6) 0.000 0.000 0.015(3)
C2 0.026(3) 0.025(3) 0.093(6) 0.000 0.000 -0.002(3)
C3 0.015(3) 0.013(3) 0.230(15) 0.000 0.000 0.001(2)
C4 0.009(3) 0.037(4) 0.195(13) 0.000 0.000 -0.003(3)
C5 0.015(3) 0.041(5) 0.156(11) 0.000 0.000 0.012(3)
C6 0.026(3) 0.019(3) 0.084(6) 0.000 0.000 -0.008(3)
C7 0.032(4) 0.030(4) 0.095(7) 0.000 0.000 -0.010(3)
C8 0.020(3) 0.036(4) 0.071(5) 0.000 0.000 -0.003(3)
C9 0.027(6) 0.033(6) 0.224(19) 0.016(9) 0.006(8) -0.005(5)
C10 0.027(6) 0.033(6) 0.224(19) 0.016(9) 0.006(8) -0.005(5)
C11 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)
C12 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)
C13 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)
C14 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)
C15 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)
C16 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)
O1 0.040(3) 0.022(3) 0.154(7) 0.000 0.000 0.000(2)
O2 0.028(3) 0.026(3) 0.351(17) 0.000 0.000 -0.008(3)
O3 0.034(3) 0.031(3) 0.081(4) 0.000 0.000 0.007(2)
O7 0.037(3) 0.029(3) 0.155(7) 0.000 0.000 0.007(2)
O11 0.036(3) 0.031(3) 0.105(5) 0.000 0.000 -0.003(2)
N1 0.155(5) 0.159(5) 0.068(3) 0.010(2) 0.012(2) 0.024(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.251(6) 2_655 ?
Cd1 N1 2.303(11) 11_556 ?
Cd1 N1 2.303(11) . ?
Cd1 O11 2.339(6) . ?
Cd1 O3 2.445(6) 9_656 ?
Cd1 O3 2.518(6) . ?
Cd1 O1 2.647(6) 2_655 ?
Cd1 C8 2.759(7) . ?
C1 O1 1.216(10) . ?
C1 O7 1.275(10) . ?
C1 C2 1.499(10) . ?
C2 C7 1.390(11) . ?
C2 C3 1.425(10) . ?
C3 C4 1.347(11) . ?
C4 O2 1.394(10) . ?
C4 C5 1.412(10) . ?
C5 C6 1.367(11) . ?
C6 C7 1.402(11) . ?
C6 C8 1.543(10) . ?
C8 O11 1.239(9) . ?
C8 O3 1.271(10) . ?
C9 O2 1.548(18) . ?
C9 C10 1.551(16) . ?
C10 C9 1.551(16) 9_556 ?
C10 C9 1.551(16) 10_556 ?
C10 C9 1.551(16) 3 ?
C10 C9 1.551(16) 12_556 ?
C10 C9 1.551(16) 11_556 ?
C10 C9 1.551(16) 4 ?
C10 C9 1.551(16) 2 ?
C11 N1 1.297(17) . ?
C11 C12 1.434(15) . ?
C12 C13 1.331(19) . ?
C13 C14 1.36(2) . ?
C13 C16 1.462(18) . ?
C14 C15 1.425(17) . ?
C15 N1 1.269(19) . ?
C16 C16 1.390(16) 7_545 ?
O1 Cd1 2.647(6) 10_566 ?
O2 C9 1.548(18) 11_556 ?
O3 Cd1 2.445(6) 9_656 ?
O7 Cd1 2.251(6) 10_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 N1 89.6(3) 2_655 11_556 ?
O7 Cd1 N1 89.6(3) 2_655 . ?
N1 Cd1 N1 176.1(6) 11_556 . ?
O7 Cd1 O11 140.7(2) 2_655 . ?
N1 Cd1 O11 91.5(3) 11_556 . ?
N1 Cd1 O11 91.5(3) . . ?
O7 Cd1 O3 89.7(2) 2_655 9_656 ?
N1 Cd1 O3 88.1(3) 11_556 9_656 ?
N1 Cd1 O3 88.1(3) . 9_656 ?
O11 Cd1 O3 129.6(2) . 9_656 ?
O7 Cd1 O3 165.3(2) 2_655 . ?
N1 Cd1 O3 89.9(3) 11_556 . ?
N1 Cd1 O3 89.9(3) . . ?
O11 Cd1 O3 53.9(2) . . ?
O3 Cd1 O3 75.7(2) 9_656 . ?
O7 Cd1 O1 52.5(2) 2_655 2_655 ?
N1 Cd1 O1 91.3(3) 11_556 2_655 ?
N1 Cd1 O1 91.3(3) . 2_655 ?
O11 Cd1 O1 88.23(19) . 2_655 ?
O3 Cd1 O1 142.21(19) 9_656 2_655 ?
O3 Cd1 O1 142.14(18) . 2_655 ?
O7 Cd1 C8 167.3(2) 2_655 . ?
N1 Cd1 C8 90.8(3) 11_556 . ?
N1 Cd1 C8 90.8(3) . . ?
O11 Cd1 C8 26.5(2) . . ?
O3 Cd1 C8 103.0(2) 9_656 . ?
O3 Cd1 C8 27.4(2) . . ?
O1 Cd1 C8 114.8(2) 2_655 . ?
O1 C1 O7 123.7(7) . . ?
O1 C1 C2 121.0(7) . . ?
O7 C1 C2 115.3(7) . . ?
C7 C2 C3 119.5(7) . . ?
C7 C2 C1 121.2(7) . . ?
C3 C2 C1 119.3(7) . . ?
C4 C3 C2 119.9(7) . . ?
C3 C4 O2 123.5(7) . . ?
C3 C4 C5 121.8(8) . . ?
O2 C4 C5 114.7(8) . . ?
C6 C5 C4 117.8(8) . . ?
C5 C6 C7 122.6(7) . . ?
C5 C6 C8 119.2(7) . . ?
C7 C6 C8 118.2(6) . . ?
C2 C7 C6 118.4(7) . . ?
O11 C8 O3 123.2(7) . . ?
O11 C8 C6 119.1(7) . . ?
O3 C8 C6 117.7(6) . . ?
O11 C8 Cd1 57.5(4) . . ?
O3 C8 Cd1 65.7(4) . . ?
C6 C8 Cd1 176.6(5) . . ?
O2 C9 C10 102.3(13) . . ?
C9 C10 C9 67.2(8) 9_556 10_556 ?
C9 C10 C9 76.9(15) 9_556 3 ?
C9 C10 C9 112.8(8) 10_556 3 ?
C9 C10 C9 67.2(8) 9_556 12_556 ?
C9 C10 C9 103.1(15) 10_556 12_556 ?
C9 C10 C9 112.8(8) 3 12_556 ?
C9 C10 C9 103.1(15) 9_556 11_556 ?
C9 C10 C9 67.2(8) 10_556 11_556 ?
C9 C10 C9 180.0(13) 3 11_556 ?
C9 C10 C9 67.2(8) 12_556 11_556 ?
C9 C10 C9 112.8(8) 9_556 4 ?
C9 C10 C9 76.9(15) 10_556 4 ?
C9 C10 C9 67.2(8) 3 4 ?
C9 C10 C9 180.0(13) 12_556 4 ?
C9 C10 C9 112.8(8) 11_556 4 ?
C9 C10 C9 180.0(13) 9_556 . ?
C9 C10 C9 112.8(8) 10_556 . ?
C9 C10 C9 103.1(15) 3 . ?
C9 C10 C9 112.8(8) 12_556 . ?
C9 C10 C9 76.9(15) 11_556 . ?
C9 C10 C9 67.2(8) 4 . ?
C9 C10 C9 112.8(8) 9_556 2 ?
C9 C10 C9 180.0(13) 10_556 2 ?
C9 C10 C9 67.2(8) 3 2 ?
C9 C10 C9 76.9(15) 12_556 2 ?
C9 C10 C9 112.8(8) 11_556 2 ?
C9 C10 C9 103.1(15) 4 2 ?
C9 C10 C9 67.2(8) . 2 ?
N1 C11 C12 124.1(14) . . ?
C13 C12 C11 119.6(14) . . ?
C12 C13 C14 115.8(13) . . ?
C12 C13 C16 112.6(13) . . ?
C14 C13 C16 131.7(13) . . ?
C13 C14 C15 120.5(15) . . ?
N1 C15 C14 123.4(15) . . ?
C16 C16 C13 119.0(15) 7_545 . ?
C1 O1 Cd1 83.3(4) . 10_566 ?
C4 O2 C9 120.4(7) . . ?
C4 O2 C9 120.4(7) . 11_556 ?
C9 O2 C9 77.1(15) . 11_556 ?
C8 O3 Cd1 168.8(5) . 9_656 ?
C8 O3 Cd1 86.9(4) . . ?
Cd1 O3 Cd1 104.3(2) 9_656 . ?
C1 O7 Cd1 100.5(5) . 10_566 ?
C8 O11 Cd1 96.0(5) . . ?
C15 N1 C11 116.4(13) . . ?
C15 N1 Cd1 122.6(10) . . ?
C11 N1 Cd1 121.0(9) . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.121

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.011 -0.004 -0.001 5225.4 5.2
_platon_squeeze_details          
;
;