# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H33 Cd N5 O10 S'
_chemical_formula_sum            'C36 H33 Cd N5 O10 S'
_chemical_formula_weight         840.13

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21

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

_cell_length_a                   6.3978(4)
_cell_length_b                   21.3089(14)
_cell_length_c                   13.6408(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.903(2)
_cell_angle_gamma                90.00
_cell_volume                     1837.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8418
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       bolock
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13591
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         28.27
_reflns_number_total             8418
_reflns_number_gt                6981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         8418
_refine_ls_number_parameters     478
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.1015(10) 0.4972(3) 0.9736(4) 0.0548(13) Uani 1 1 d . . .
C2 C 0.2141(8) 0.5354(2) 1.0602(3) 0.0459(11) Uani 1 1 d . . .
C3 C 0.0979(9) 0.5762(3) 1.1065(4) 0.0544(13) Uani 1 1 d . . .
H3 H -0.0459 0.5809 1.0837 0.065 Uiso 1 1 calc R . .
C4 C 0.1921(8) 0.6106(3) 1.1872(4) 0.0548(13) Uani 1 1 d . . .
H4 H 0.1131 0.6388 1.2185 0.066 Uiso 1 1 calc R . .
C5 C 0.4039(7) 0.6025(2) 1.2205(3) 0.0397(10) Uani 1 1 d . . .
C6 C 0.5240(8) 0.5616(2) 1.1752(4) 0.0461(11) Uani 1 1 d . . .
H6 H 0.6672 0.5563 1.1989 0.055 Uiso 1 1 calc R . .
C7 C 0.4259(8) 0.5280(2) 1.0927(4) 0.0483(12) Uani 1 1 d . . .
H7 H 0.5047 0.5005 1.0599 0.058 Uiso 1 1 calc R . .
C8 C 0.4626(7) 0.6057(2) 1.4287(3) 0.0393(10) Uani 1 1 d . . .
C9 C 0.2716(10) 0.6174(3) 1.4624(4) 0.0484(13) Uani 1 1 d . . .
H9 H 0.1786 0.6474 1.4313 0.058 Uiso 1 1 calc R . .
C10 C 0.2223(8) 0.5845(2) 1.5414(4) 0.0471(11) Uani 1 1 d . . .
H10 H 0.0982 0.5936 1.5662 0.057 Uiso 1 1 calc R . .
C11 C 0.3587(8) 0.5364(2) 1.5864(4) 0.0428(11) Uani 1 1 d . . .
C12 C 0.5455(8) 0.5256(2) 1.5514(4) 0.0481(12) Uani 1 1 d . . .
H12 H 0.6371 0.4948 1.5808 0.058 Uiso 1 1 calc R . .
C13 C 0.6003(9) 0.5601(3) 1.4727(5) 0.0488(14) Uani 1 1 d . . .
H13 H 0.7277 0.5526 1.4499 0.059 Uiso 1 1 calc R . .
C14 C 0.2873(8) 0.4974(2) 1.6649(4) 0.0447(11) Uani 1 1 d . . .
C15 C 0.3815(8) 0.3222(2) 0.9061(4) 0.0499(12) Uani 1 1 d . . .
H15 H 0.4598 0.3559 0.9355 0.060 Uiso 1 1 calc R . .
C16 C 0.1491(10) 0.2680(3) 0.8163(4) 0.0573(14) Uani 1 1 d . . .
H16 H 0.0326 0.2570 0.7699 0.069 Uiso 1 1 calc R . .
C17 C 0.2768(9) 0.2274(3) 0.8698(5) 0.0592(15) Uani 1 1 d . . .
H17 H 0.2656 0.1839 0.8683 0.071 Uiso 1 1 calc R . .
C18 C 0.6080(8) 0.2379(3) 0.9925(4) 0.0455(11) Uani 1 1 d . . .
C19 C 0.5873(9) 0.1865(3) 1.0500(4) 0.0542(13) Uani 1 1 d . . .
H19 H 0.4548 0.1685 1.0500 0.065 Uiso 1 1 calc R . .
C20 C 0.7617(9) 0.1612(3) 1.1078(5) 0.0562(14) Uani 1 1 d . . .
H20 H 0.7482 0.1255 1.1456 0.067 Uiso 1 1 calc R . .
C21 C 0.9566(8) 0.1889(2) 1.1096(4) 0.0438(11) Uani 1 1 d . . .
C22 C 0.9775(9) 0.2401(3) 1.0521(5) 0.0586(15) Uani 1 1 d . . .
H22 H 1.1098 0.2583 1.0523 0.070 Uiso 1 1 calc R . .
C23 C 0.8003(9) 0.2653(3) 0.9932(5) 0.0587(14) Uani 1 1 d . . .
H23 H 0.8133 0.3006 0.9545 0.070 Uiso 1 1 calc R . .
C24 C 1.1404(10) 0.1269(3) 1.2423(4) 0.0577(15) Uani 1 1 d . . .
H24A H 1.2747 0.1054 1.2595 0.069 Uiso 1 1 calc R . .
H24B H 1.0304 0.0954 1.2278 0.069 Uiso 1 1 calc R . .
C25 C 1.2566(8) 0.2055(2) 1.3636(4) 0.0477(12) Uani 1 1 d . . .
C26 C 1.2173(10) 0.2372(3) 1.4456(5) 0.0584(17) Uani 1 1 d . . .
H26 H 1.0922 0.2296 1.4703 0.070 Uiso 1 1 calc R . .
C27 C 1.3595(8) 0.2806(3) 1.4926(4) 0.0512(12) Uani 1 1 d . . .
H27 H 1.3277 0.3039 1.5460 0.061 Uiso 1 1 calc R . .
C28 C 1.5495(9) 0.2883(3) 1.4584(4) 0.0429(13) Uani 1 1 d . . .
C29 C 1.5937(8) 0.2561(3) 1.3765(4) 0.0493(12) Uani 1 1 d . . .
H29 H 1.7222 0.2618 1.3539 0.059 Uiso 1 1 calc R . .
C30 C 1.4438(9) 0.2150(3) 1.3282(4) 0.0498(13) Uani 1 1 d . . .
H30 H 1.4701 0.1939 1.2717 0.060 Uiso 1 1 calc R . .
C31 C 1.8255(10) 0.3717(3) 1.4616(4) 0.0573(14) Uani 1 1 d . . .
H31 H 1.8199 0.3776 1.3937 0.069 Uiso 1 1 calc R . .
C32 C 1.7609(9) 0.3387(2) 1.6056(4) 0.0492(12) Uani 1 1 d . . .
H32 H 1.7006 0.3171 1.6534 0.059 Uiso 1 1 calc R . .
C33 C 1.9546(9) 0.4008(3) 1.5352(4) 0.0571(15) Uani 1 1 d . . .
H33 H 2.0566 0.4304 1.5260 0.069 Uiso 1 1 calc R . .
C34 C -0.038(2) 0.4095(9) 0.1841(10) 0.158(5) Uani 1 1 d . . .
H44 H -0.0857 0.3915 0.1226 0.190 Uiso 1 1 calc R . .
C35 C 0.311(3) 0.3775(6) 0.1732(13) 0.187(7) Uani 1 1 d . . .
H45A H 0.2323 0.3619 0.1124 0.280 Uiso 1 1 calc R . .
H45B H 0.3783 0.3431 0.2111 0.280 Uiso 1 1 calc R . .
H45C H 0.4172 0.4064 0.1583 0.280 Uiso 1 1 calc R . .
C36 C 0.237(4) 0.4374(12) 0.3120(10) 0.35(2) Uani 1 1 d . . .
H46A H 0.3874 0.4302 0.3242 0.523 Uiso 1 1 calc R . .
H46B H 0.1746 0.4204 0.3658 0.523 Uiso 1 1 calc R . .
H46C H 0.2103 0.4816 0.3069 0.523 Uiso 1 1 calc R . .
N1 N 0.2131(7) 0.3280(2) 0.8389(3) 0.0491(10) Uani 1 1 d . . .
N2 N 0.4277(6) 0.26208(18) 0.9275(3) 0.0442(9) Uani 1 1 d . . .
N3 N 1.7045(7) 0.33169(19) 1.5074(3) 0.0446(9) Uani 1 1 d . . .
N4 N 1.9140(7) 0.3806(2) 1.6251(3) 0.0501(10) Uani 1 1 d . . .
N5 N 0.1603(14) 0.4114(4) 0.2336(6) 0.111(3) Uani 1 1 d . . .
O1 O -0.0926(8) 0.5013(4) 0.9568(5) 0.124(3) Uani 1 1 d . . .
O2 O 0.2133(7) 0.4659(2) 0.9254(3) 0.0647(11) Uani 1 1 d . . .
O3 O 0.4148(7) 0.70636(16) 1.3195(3) 0.0562(9) Uani 1 1 d . . .
O4 O 0.7499(6) 0.64500(18) 1.3280(3) 0.0541(9) Uani 1 1 d . . .
O5 O 0.3929(6) 0.44827(18) 1.6936(3) 0.0540(9) Uani 1 1 d . . .
O6 O 0.1190(6) 0.51075(17) 1.6953(3) 0.0552(9) Uani 1 1 d . . .
O7 O 1.1457(6) 0.16433(17) 1.1580(3) 0.0519(9) Uani 1 1 d . . .
O8 O 1.1006(7) 0.1640(2) 1.3235(3) 0.0599(10) Uani 1 1 d . . .
O9 O -0.152(2) 0.4402(11) 0.2451(13) 0.342(15) Uani 1 1 d . . .
OW1 O -0.2515(5) 0.4168(3) 0.8263(2) 0.0605(8) Uani 1 1 d . . .
S1 S 0.5237(2) 0.64712(6) 1.32491(9) 0.0417(3) Uani 1 1 d . . .
Cd1 Cd 0.07832(5) 0.419793(16) 0.77794(2) 0.04074(10) 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
C1 O1 1.230(8) . ?
C1 O2 1.239(7) . ?
C1 C2 1.520(7) . ?
C2 C3 1.362(7) . ?
C2 C7 1.368(7) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(7) . ?
C5 S1 1.784(5) . ?
C6 C7 1.399(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.385(7) . ?
C8 C9 1.393(8) . ?
C8 S1 1.762(5) . ?
C9 C10 1.364(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(7) . ?
C11 C14 1.483(7) . ?
C12 C13 1.389(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O6 1.245(6) . ?
C14 O5 1.274(6) . ?
C14 Cd1 2.745(5) 1_556 ?
C15 N1 1.308(6) . ?
C15 N2 1.337(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.329(8) . ?
C16 N1 1.364(7) . ?
C16 H16 0.9300 . ?
C17 N2 1.365(6) . ?
C17 H17 0.9300 . ?
C18 C23 1.360(8) . ?
C18 C19 1.366(8) . ?
C18 N2 1.437(6) . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(8) . ?
C21 O7 1.387(6) . ?
C22 C23 1.391(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O7 1.405(7) . ?
C24 O8 1.415(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.362(9) . ?
C25 C30 1.375(8) . ?
C25 O8 1.382(6) . ?
C26 C27 1.382(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(8) . ?
C28 N3 1.442(7) . ?
C29 C30 1.387(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C33 1.349(8) . ?
C31 N3 1.367(7) . ?
C31 H31 0.9300 . ?
C32 N4 1.321(7) . ?
C32 N3 1.340(6) . ?
C32 H32 0.9300 . ?
C33 N4 1.361(7) . ?
C33 H33 0.9300 . ?
C34 N5 1.343(14) . ?
C34 O9 1.36(2) . ?
C34 H44 0.9300 . ?
C35 N5 1.543(17) . ?
C35 H45A 0.9600 . ?
C35 H45B 0.9600 . ?
C35 H45C 0.9600 . ?
C36 N5 1.237(15) . ?
C36 H46A 0.9600 . ?
C36 H46B 0.9600 . ?
C36 H46C 0.9600 . ?
N1 Cd1 2.245(4) . ?
N4 Cd1 2.340(4) 1_756 ?
O2 Cd1 2.285(4) . ?
O3 S1 1.438(4) . ?
O4 S1 1.442(4) . ?
O5 Cd1 2.541(4) 1_556 ?
O6 Cd1 2.278(4) 1_556 ?
OW1 Cd1 2.307(3) . ?
Cd1 O6 2.278(4) 1_554 ?
Cd1 N4 2.340(4) 1_354 ?
Cd1 O5 2.541(4) 1_554 ?
Cd1 C14 2.745(5) 1_554 ?

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
O1 C1 O2 126.0(5) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 C2 117.2(5) . . ?
C3 C2 C7 120.5(5) . . ?
C3 C2 C1 118.4(5) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 S1 119.8(4) . . ?
C4 C5 S1 118.6(4) . . ?
C5 C6 C7 118.4(5) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 120.0(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C13 C8 C9 120.9(5) . . ?
C13 C8 S1 119.6(4) . . ?
C9 C8 S1 119.4(4) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 C14 122.7(5) . . ?
C10 C11 C14 118.6(5) . . ?
C11 C12 C13 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 119.1(5) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O6 C14 O5 122.1(5) . . ?
O6 C14 C11 119.4(5) . . ?
O5 C14 C11 118.3(5) . . ?
O6 C14 Cd1 55.2(3) . 1_556 ?
O5 C14 Cd1 67.3(3) . 1_556 ?
C11 C14 Cd1 167.1(3) . 1_556 ?
N1 C15 N2 112.0(4) . . ?
N1 C15 H15 124.0 . . ?
N2 C15 H15 124.0 . . ?
C17 C16 N1 110.4(5) . . ?
C17 C16 H16 124.8 . . ?
N1 C16 H16 124.8 . . ?
C16 C17 N2 106.5(5) . . ?
C16 C17 H17 126.7 . . ?
N2 C17 H17 126.7 . . ?
C23 C18 C19 120.5(5) . . ?
C23 C18 N2 119.3(5) . . ?
C19 C18 N2 120.2(5) . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 O7 114.8(5) . . ?
C20 C21 O7 124.6(5) . . ?
C21 C22 C23 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 119.6(5) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
O7 C24 O8 110.7(4) . . ?
O7 C24 H24A 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C30 119.8(5) . . ?
C26 C25 O8 115.4(5) . . ?
C30 C25 O8 124.8(5) . . ?
C25 C26 C27 121.3(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 118.4(6) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 N3 118.9(5) . . ?
C27 C28 N3 119.9(5) . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C25 C30 C29 120.1(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C33 C31 N3 105.7(5) . . ?
C33 C31 H31 127.2 . . ?
N3 C31 H31 127.2 . . ?
N4 C32 N3 110.7(5) . . ?
N4 C32 H32 124.7 . . ?
N3 C32 H32 124.7 . . ?
C31 C33 N4 110.2(5) . . ?
C31 C33 H33 124.9 . . ?
N4 C33 H33 124.9 . . ?
N5 C34 O9 103.5(15) . . ?
N5 C34 H44 128.2 . . ?
O9 C34 H44 128.2 . . ?
N5 C35 H45A 109.5 . . ?
N5 C35 H45B 109.5 . . ?
H45A C35 H45B 109.5 . . ?
N5 C35 H45C 109.5 . . ?
H45A C35 H45C 109.5 . . ?
H45B C35 H45C 109.5 . . ?
N5 C36 H46A 109.5 . . ?
N5 C36 H46B 109.5 . . ?
H46A C36 H46B 109.5 . . ?
N5 C36 H46C 109.5 . . ?
H46A C36 H46C 109.5 . . ?
H46B C36 H46C 109.5 . . ?
C15 N1 C16 104.8(4) . . ?
C15 N1 Cd1 124.7(4) . . ?
C16 N1 Cd1 130.4(4) . . ?
C15 N2 C17 106.3(4) . . ?
C15 N2 C18 127.4(4) . . ?
C17 N2 C18 126.1(4) . . ?
C32 N3 C31 107.7(4) . . ?
C32 N3 C28 126.5(5) . . ?
C31 N3 C28 125.8(4) . . ?
C32 N4 C33 105.7(4) . . ?
C32 N4 Cd1 129.6(4) . 1_756 ?
C33 N4 Cd1 124.6(3) . 1_756 ?
C36 N5 C34 131.9(19) . . ?
C36 N5 C35 118.2(17) . . ?
C34 N5 C35 109.7(12) . . ?
C1 O2 Cd1 121.9(4) . . ?
C14 O5 Cd1 85.2(3) . 1_556 ?
C14 O6 Cd1 98.1(3) . 1_556 ?
C21 O7 C24 118.3(4) . . ?
C25 O8 C24 117.5(5) . . ?
O3 S1 O4 120.3(2) . . ?
O3 S1 C8 108.3(2) . . ?
O4 S1 C8 107.9(2) . . ?
O3 S1 C5 106.4(2) . . ?
O4 S1 C5 108.2(2) . . ?
C8 S1 C5 104.7(2) . . ?
N1 Cd1 O6 149.12(16) . 1_554 ?
N1 Cd1 O2 88.71(16) . . ?
O6 Cd1 O2 90.76(16) 1_554 . ?
N1 Cd1 OW1 100.73(19) . . ?
O6 Cd1 OW1 110.14(18) 1_554 . ?
O2 Cd1 OW1 89.88(15) . . ?
N1 Cd1 N4 96.48(15) . 1_354 ?
O6 Cd1 N4 86.14(15) 1_554 1_354 ?
O2 Cd1 N4 174.18(16) . 1_354 ?
OW1 Cd1 N4 86.58(15) . 1_354 ?
N1 Cd1 O5 95.17(15) . 1_554 ?
O6 Cd1 O5 54.09(13) 1_554 1_554 ?
O2 Cd1 O5 94.46(15) . 1_554 ?
OW1 Cd1 O5 163.61(15) . 1_554 ?
N4 Cd1 O5 87.71(15) 1_354 1_554 ?
N1 Cd1 C14 122.70(16) . 1_554 ?
O6 Cd1 C14 26.68(14) 1_554 1_554 ?
O2 Cd1 C14 94.86(15) . 1_554 ?
OW1 Cd1 C14 136.34(18) . 1_554 ?
N4 Cd1 C14 84.56(15) 1_354 1_554 ?
O5 Cd1 C14 27.54(14) 1_554 1_554 ?

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
O1 C1 C2 C3 -6.7(9) . . . . ?
O2 C1 C2 C3 171.9(6) . . . . ?
O1 C1 C2 C7 171.6(7) . . . . ?
O2 C1 C2 C7 -9.8(8) . . . . ?
C7 C2 C3 C4 -0.1(9) . . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C3 C4 C5 S1 -179.9(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
S1 C5 C6 C7 -179.1(4) . . . . ?
C3 C2 C7 C6 1.1(8) . . . . ?
C1 C2 C7 C6 -177.2(5) . . . . ?
C5 C6 C7 C2 -1.4(8) . . . . ?
C13 C8 C9 C10 1.7(8) . . . . ?
S1 C8 C9 C10 178.6(4) . . . . ?
C8 C9 C10 C11 -3.1(8) . . . . ?
C9 C10 C11 C12 2.8(8) . . . . ?
C9 C10 C11 C14 -173.5(5) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C14 C11 C12 C13 175.2(5) . . . . ?
C9 C8 C13 C12 0.1(8) . . . . ?
S1 C8 C13 C12 -176.9(4) . . . . ?
C11 C12 C13 C8 -0.4(8) . . . . ?
C12 C11 C14 O6 178.0(5) . . . . ?
C10 C11 C14 O6 -5.8(7) . . . . ?
C12 C11 C14 O5 -7.3(7) . . . . ?
C10 C11 C14 O5 168.9(4) . . . . ?
C12 C11 C14 Cd1 -120.1(16) . . . 1_556 ?
C10 C11 C14 Cd1 56.0(18) . . . 1_556 ?
N1 C16 C17 N2 -0.7(7) . . . . ?
C23 C18 C19 C20 -1.2(9) . . . . ?
N2 C18 C19 C20 176.3(5) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C19 C20 C21 C22 -1.8(9) . . . . ?
C19 C20 C21 O7 -173.9(5) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
O7 C21 C22 C23 174.2(6) . . . . ?
C19 C18 C23 C22 0.8(9) . . . . ?
N2 C18 C23 C22 -176.7(6) . . . . ?
C21 C22 C23 C18 -0.9(10) . . . . ?
C30 C25 C26 C27 2.0(9) . . . . ?
O8 C25 C26 C27 -179.5(5) . . . . ?
C25 C26 C27 C28 -4.0(9) . . . . ?
C26 C27 C28 C29 3.1(8) . . . . ?
C26 C27 C28 N3 -178.1(5) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
N3 C28 C29 C30 -179.0(5) . . . . ?
C26 C25 C30 C29 1.0(8) . . . . ?
O8 C25 C30 C29 -177.4(5) . . . . ?
C28 C29 C30 C25 -1.8(8) . . . . ?
N3 C31 C33 N4 -1.0(7) . . . . ?
N2 C15 N1 C16 -0.1(7) . . . . ?
N2 C15 N1 Cd1 -179.0(3) . . . . ?
C17 C16 N1 C15 0.5(7) . . . . ?
C17 C16 N1 Cd1 179.3(4) . . . . ?
N1 C15 N2 C17 -0.3(7) . . . . ?
N1 C15 N2 C18 175.6(5) . . . . ?
C16 C17 N2 C15 0.6(7) . . . . ?
C16 C17 N2 C18 -175.4(5) . . . . ?
C23 C18 N2 C15 -39.1(8) . . . . ?
C19 C18 N2 C15 143.4(6) . . . . ?
C23 C18 N2 C17 136.0(6) . . . . ?
C19 C18 N2 C17 -41.5(8) . . . . ?
N4 C32 N3 C31 -0.9(6) . . . . ?
N4 C32 N3 C28 177.2(5) . . . . ?
C33 C31 N3 C32 1.1(7) . . . . ?
C33 C31 N3 C28 -176.9(5) . . . . ?
C29 C28 N3 C32 -137.8(6) . . . . ?
C27 C28 N3 C32 43.4(8) . . . . ?
C29 C28 N3 C31 39.8(8) . . . . ?
C27 C28 N3 C31 -138.9(6) . . . . ?
N3 C32 N4 C33 0.2(6) . . . . ?
N3 C32 N4 Cd1 176.8(3) . . . 1_756 ?
C31 C33 N4 C32 0.5(7) . . . . ?
C31 C33 N4 Cd1 -176.3(4) . . . 1_756 ?
O9 C34 N5 C36 -5(2) . . . . ?
O9 C34 N5 C35 179.6(12) . . . . ?
O1 C1 O2 Cd1 9.3(10) . . . . ?
C2 C1 O2 Cd1 -169.1(4) . . . . ?
O6 C14 O5 Cd1 7.5(5) . . . 1_556 ?
C11 C14 O5 Cd1 -167.1(4) . . . 1_556 ?
O5 C14 O6 Cd1 -8.4(5) . . . 1_556 ?
C11 C14 O6 Cd1 166.1(4) . . . 1_556 ?
C22 C21 O7 C24 158.6(5) . . . . ?
C20 C21 O7 C24 -28.9(7) . . . . ?
O8 C24 O7 C21 -72.0(6) . . . . ?
C26 C25 O8 C24 -175.9(5) . . . . ?
C30 C25 O8 C24 2.6(7) . . . . ?
O7 C24 O8 C25 -68.1(6) . . . . ?
C13 C8 S1 O3 -156.0(4) . . . . ?
C9 C8 S1 O3 27.0(5) . . . . ?
C13 C8 S1 O4 -24.2(5) . . . . ?
C9 C8 S1 O4 158.8(4) . . . . ?
C13 C8 S1 C5 90.8(4) . . . . ?
C9 C8 S1 C5 -86.2(4) . . . . ?
C6 C5 S1 O3 146.8(4) . . . . ?
C4 C5 S1 O3 -32.9(5) . . . . ?
C6 C5 S1 O4 16.2(5) . . . . ?
C4 C5 S1 O4 -163.5(5) . . . . ?
C6 C5 S1 C8 -98.6(4) . . . . ?
C4 C5 S1 C8 81.6(5) . . . . ?
C15 N1 Cd1 O6 60.7(6) . . . 1_554 ?
C16 N1 Cd1 O6 -117.8(5) . . . 1_554 ?
C15 N1 Cd1 O2 -28.6(5) . . . . ?
C16 N1 Cd1 O2 152.8(5) . . . . ?
C15 N1 Cd1 OW1 -118.2(5) . . . . ?
C16 N1 Cd1 OW1 63.2(5) . . . . ?
C15 N1 Cd1 N4 154.0(5) . . . 1_354 ?
C16 N1 Cd1 N4 -24.5(5) . . . 1_354 ?
C15 N1 Cd1 O5 65.8(5) . . . 1_554 ?
C16 N1 Cd1 O5 -112.8(5) . . . 1_554 ?
C15 N1 Cd1 C14 66.4(5) . . . 1_554 ?
C16 N1 Cd1 C14 -112.2(5) . . . 1_554 ?
C1 O2 Cd1 N1 -126.4(5) . . . . ?
C1 O2 Cd1 O6 84.4(5) . . . 1_554 ?
C1 O2 Cd1 OW1 -25.7(5) . . . . ?
C1 O2 Cd1 N4 27(2) . . . 1_354 ?
C1 O2 Cd1 O5 138.5(5) . . . 1_554 ?
C1 O2 Cd1 C14 110.8(5) . . . 1_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 1011655'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C60 H54 Cd2 N10 O14'
_chemical_formula_sum            'C60 H54 Cd2 N10 O14'
_chemical_formula_weight         1363.93

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   12.9722(7)
_cell_length_b                   17.3507(10)
_cell_length_c                   14.0501(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4230(10)
_cell_angle_gamma                90.00
_cell_volume                     2963.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7425
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       bolock
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21849
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.44
_reflns_number_total             7425
_reflns_number_gt                5931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.3682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7425
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.3999(2) 0.35005(16) 0.4290(2) 0.0389(6) Uani 1 1 d . . .
C2 C 0.4503(2) 0.42846(15) 0.46612(19) 0.0331(5) Uani 1 1 d . . .
C3 C 0.4647(2) 0.45473(16) 0.56372(19) 0.0361(6) Uani 1 1 d . . .
H3 H 0.4411 0.4245 0.6069 0.043 Uiso 1 1 calc R . .
C4 C 0.5135(2) 0.52514(16) 0.59686(19) 0.0368(6) Uani 1 1 d . . .
H4 H 0.5225 0.5418 0.6622 0.044 Uiso 1 1 calc R . .
C5 C 0.1598(2) 0.10072(16) 0.4577(2) 0.0402(6) Uani 1 1 d . . .
C6 C 0.0771(2) 0.04826(15) 0.4807(2) 0.0351(5) Uani 1 1 d . . .
C7 C 0.0180(3) -0.00552(18) 0.4091(2) 0.0469(7) Uani 1 1 d . . .
H7 H 0.0297 -0.0096 0.3476 0.056 Uiso 1 1 calc R . .
C8 C -0.0587(2) -0.05332(18) 0.4287(2) 0.0457(7) Uani 1 1 d . . .
H8 H -0.0977 -0.0890 0.3801 0.055 Uiso 1 1 calc R . .
C9 C 0.2359(2) 0.10754(18) 0.1836(2) 0.0460(7) Uani 1 1 d . . .
H9 H 0.2113 0.0652 0.2103 0.055 Uiso 1 1 calc R . .
C10 C 0.2249(2) 0.11638(19) 0.0853(2) 0.0483(7) Uani 1 1 d . . .
H10 H 0.1922 0.0821 0.0325 0.058 Uiso 1 1 calc R . .
C11 C 0.3089(2) 0.21687(16) 0.1724(2) 0.0402(6) Uani 1 1 d . . .
H11 H 0.3440 0.2643 0.1888 0.048 Uiso 1 1 calc R . .
C12 C 0.2782(3) 0.22181(18) -0.0117(2) 0.0436(6) Uani 1 1 d . . .
C13 C 0.1907(3) 0.2203(2) -0.1005(2) 0.0517(8) Uani 1 1 d . . .
H13 H 0.1262 0.1953 -0.1035 0.062 Uiso 1 1 calc R . .
C14 C 0.1980(3) 0.2565(2) -0.1877(2) 0.0534(8) Uani 1 1 d . . .
H14 H 0.1392 0.2551 -0.2490 0.064 Uiso 1 1 calc R . .
C15 C 0.2942(3) 0.29392(17) -0.1803(2) 0.0430(6) Uani 1 1 d . . .
C16 C 0.3841(3) 0.29394(18) -0.0915(3) 0.0495(7) Uani 1 1 d . . .
H16 H 0.4488 0.3186 -0.0885 0.059 Uiso 1 1 calc R . .
C17 C 0.3770(3) 0.2570(2) -0.0072(2) 0.0516(7) Uani 1 1 d . . .
H17 H 0.4377 0.2555 0.0526 0.062 Uiso 1 1 calc R . .
C18 C 0.2396(3) 0.3236(2) -0.3582(2) 0.0528(8) Uani 1 1 d . . .
H18A H 0.2686 0.3510 -0.4036 0.063 Uiso 1 1 calc R . .
H18B H 0.2409 0.2690 -0.3727 0.063 Uiso 1 1 calc R . .
C19 C 0.1070(3) 0.42204(19) -0.3618(2) 0.0487(7) Uani 1 1 d . . .
C20 C -0.0013(3) 0.4349(2) -0.3782(3) 0.0750(12) Uani 1 1 d . . .
H20 H -0.0524 0.3955 -0.4029 0.090 Uiso 1 1 calc R . .
C21 C -0.0346(3) 0.5060(2) -0.3582(3) 0.0713(11) Uani 1 1 d . . .
H21 H -0.1084 0.5144 -0.3682 0.086 Uiso 1 1 calc R . .
C22 C 0.0399(3) 0.56531(17) -0.3234(2) 0.0462(7) Uani 1 1 d . . .
C23 C 0.1478(3) 0.5541(2) -0.3103(3) 0.0573(8) Uani 1 1 d . . .
H23 H 0.1979 0.5944 -0.2885 0.069 Uiso 1 1 calc R . .
C24 C 0.1831(3) 0.4804(2) -0.3303(3) 0.0602(9) Uani 1 1 d . . .
H24 H 0.2564 0.4717 -0.3222 0.072 Uiso 1 1 calc R . .
C25 C -0.0962(3) 0.66915(19) -0.3598(2) 0.0504(8) Uani 1 1 d . . .
H25 H -0.1406 0.6493 -0.4221 0.060 Uiso 1 1 calc R . .
C26 C 0.0402(3) 0.68296(18) -0.2168(2) 0.0449(7) Uani 1 1 d . . .
H26 H 0.1057 0.6761 -0.1625 0.054 Uiso 1 1 calc R . .
C27 C -0.0339(3) 0.73944(18) -0.2283(2) 0.0465(7) Uani 1 1 d . . .
H27 H -0.0279 0.7786 -0.1815 0.056 Uiso 1 1 calc R . .
C28 C 0.5072(3) 0.1165(2) 0.4415(3) 0.0591(8) Uani 1 1 d . . .
H28 H 0.4854 0.1215 0.3713 0.071 Uiso 1 1 calc R . .
C29 C 0.6667(4) 0.0504(3) 0.4314(4) 0.1028(18) Uani 1 1 d . . .
H29A H 0.7337 0.0286 0.4771 0.154 Uiso 1 1 calc R . .
H29B H 0.6837 0.0904 0.3920 0.154 Uiso 1 1 calc R . .
H29C H 0.6243 0.0110 0.3869 0.154 Uiso 1 1 calc R . .
C30 C 0.6444(4) 0.0738(3) 0.5974(3) 0.0937(15) Uani 1 1 d . . .
H30A H 0.7146 0.0486 0.6182 0.141 Uiso 1 1 calc R . .
H30B H 0.5938 0.0433 0.6176 0.141 Uiso 1 1 calc R . .
H30C H 0.6523 0.1236 0.6290 0.141 Uiso 1 1 calc R . .
N1 N 0.2887(2) 0.17024(14) 0.23836(17) 0.0398(5) Uani 1 1 d . . .
N2 N 0.2719(2) 0.18655(15) 0.07860(17) 0.0415(5) Uani 1 1 d . . .
N3 N -0.00040(19) 0.63747(13) -0.30127(18) 0.0408(5) Uani 1 1 d . . .
N4 N -0.1193(2) 0.73134(15) -0.31820(18) 0.0434(5) Uani 1 1 d . . .
N5 N 0.6035(2) 0.08268(17) 0.4894(2) 0.0603(7) Uani 1 1 d . . .
O1 O 0.4038(2) 0.32488(15) 0.34851(19) 0.0710(8) Uani 1 1 d . . .
O2 O 0.35669(17) 0.31411(12) 0.48379(16) 0.0462(5) Uani 1 1 d . . .
O3 O 0.17775(19) 0.08901(13) 0.37749(17) 0.0538(6) Uani 1 1 d . . .
O4 O 0.20429(18) 0.15314(13) 0.51880(17) 0.0525(5) Uani 1 1 d . . .
O5 O 0.30888(18) 0.33700(13) -0.25778(16) 0.0510(5) Uani 1 1 d . . .
O6 O 0.13037(19) 0.34628(13) -0.37930(17) 0.0548(5) Uani 1 1 d . . .
O7 O 0.44662(19) 0.14094(16) 0.48146(18) 0.0645(7) Uani 1 1 d . . .
Cd1 Cd 0.284274(15) 0.204962(10) 0.395500(14) 0.03168(8) 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
C1 O1 1.230(3) . ?
C1 O2 1.264(3) . ?
C1 C2 1.521(4) . ?
C2 C4 1.393(4) 3_666 ?
C2 C3 1.395(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C2 1.393(4) 3_666 ?
C4 H4 0.9300 . ?
C5 O3 1.245(4) . ?
C5 O4 1.245(4) . ?
C5 C6 1.525(3) . ?
C6 C8 1.378(4) 3_556 ?
C6 C7 1.390(4) . ?
C7 C8 1.394(4) . ?
C7 H7 0.9300 . ?
C8 C6 1.378(4) 3_556 ?
C8 H8 0.9300 . ?
C9 C10 1.346(4) . ?
C9 N1 1.370(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.380(4) . ?
C10 H10 0.9300 . ?
C11 N1 1.324(4) . ?
C11 N2 1.342(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(4) . ?
C12 C17 1.401(4) . ?
C12 N2 1.436(4) . ?
C13 C14 1.410(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(5) . ?
C15 O5 1.387(4) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O6 1.399(4) . ?
C18 O5 1.403(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.360(5) . ?
C19 C24 1.374(5) . ?
C19 O6 1.390(4) . ?
C20 C21 1.369(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(4) . ?
C22 N3 1.432(4) . ?
C23 C24 1.420(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N4 1.310(4) . ?
C25 N3 1.345(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.342(4) . ?
C26 N3 1.369(4) . ?
C26 H26 0.9300 . ?
C27 N4 1.366(4) . ?
C27 H27 0.9300 . ?
C28 O7 1.191(4) . ?
C28 N5 1.331(4) . ?
C28 H28 0.9300 . ?
C29 N5 1.455(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N5 1.431(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 Cd1 2.309(2) . ?
N4 Cd1 2.315(2) 3_565 ?
O2 Cd1 2.279(2) . ?
O3 Cd1 2.404(2) . ?
O4 Cd1 2.478(2) . ?
O7 Cd1 2.314(2) . ?
Cd1 N4 2.315(2) 3_565 ?

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
O1 C1 O2 123.7(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 117.5(2) . . ?
C4 C2 C3 118.5(2) 3_666 . ?
C4 C2 C1 119.9(2) 3_666 . ?
C3 C2 C1 121.6(2) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C2 120.9(2) . 3_666 ?
C3 C4 H4 119.5 . . ?
C2 C4 H4 119.5 3_666 . ?
O3 C5 O4 123.7(3) . . ?
O3 C5 C6 117.5(3) . . ?
O4 C5 C6 118.8(3) . . ?
C8 C6 C7 118.8(2) 3_556 . ?
C8 C6 C5 121.3(3) 3_556 . ?
C7 C6 C5 119.9(2) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C6 C8 C7 120.7(3) 3_556 . ?
C6 C8 H8 119.6 3_556 . ?
C7 C8 H8 119.6 . . ?
C10 C9 N1 109.8(3) . . ?
C10 C9 H9 125.1 . . ?
N1 C9 H9 125.1 . . ?
C9 C10 N2 106.2(3) . . ?
C9 C10 H10 126.9 . . ?
N2 C10 H10 126.9 . . ?
N1 C11 N2 111.0(2) . . ?
N1 C11 H11 124.5 . . ?
N2 C11 H11 124.5 . . ?
C13 C12 C17 120.5(3) . . ?
C13 C12 N2 120.9(3) . . ?
C17 C12 N2 118.6(3) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 O5 124.3(3) . . ?
C16 C15 O5 113.9(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
O6 C18 O5 114.3(2) . . ?
O6 C18 H18A 108.7 . . ?
O5 C18 H18A 108.7 . . ?
O6 C18 H18B 108.7 . . ?
O5 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C24 121.1(3) . . ?
C20 C19 O6 113.6(3) . . ?
C24 C19 O6 125.3(3) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 N3 122.1(3) . . ?
C21 C22 N3 117.8(3) . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 118.9(3) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N4 C25 N3 111.7(3) . . ?
N4 C25 H25 124.1 . . ?
N3 C25 H25 124.1 . . ?
C27 C26 N3 105.9(3) . . ?
C27 C26 H26 127.1 . . ?
N3 C26 H26 127.1 . . ?
C26 C27 N4 110.6(3) . . ?
C26 C27 H27 124.7 . . ?
N4 C27 H27 124.7 . . ?
O7 C28 N5 125.1(4) . . ?
O7 C28 H28 117.4 . . ?
N5 C28 H28 117.4 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 N1 C9 105.9(2) . . ?
C11 N1 Cd1 125.98(19) . . ?
C9 N1 Cd1 124.75(18) . . ?
C11 N2 C10 107.1(2) . . ?
C11 N2 C12 126.1(2) . . ?
C10 N2 C12 126.8(2) . . ?
C25 N3 C26 106.8(2) . . ?
C25 N3 C22 123.7(3) . . ?
C26 N3 C22 129.3(2) . . ?
C25 N4 C27 105.0(3) . . ?
C25 N4 Cd1 120.1(2) . 3_565 ?
C27 N4 Cd1 134.7(2) . 3_565 ?
C28 N5 C30 121.3(3) . . ?
C28 N5 C29 120.0(3) . . ?
C30 N5 C29 118.7(3) . . ?
C1 O2 Cd1 105.34(17) . . ?
C5 O3 Cd1 92.87(17) . . ?
C5 O4 Cd1 89.40(17) . . ?
C15 O5 C18 119.0(3) . . ?
C19 O6 C18 119.7(3) . . ?
C28 O7 Cd1 123.7(2) . . ?
O2 Cd1 N1 126.45(8) . . ?
O2 Cd1 O7 89.29(9) . . ?
N1 Cd1 O7 92.98(9) . . ?
O2 Cd1 N4 89.81(9) . 3_565 ?
N1 Cd1 N4 90.20(9) . 3_565 ?
O7 Cd1 N4 176.59(9) . 3_565 ?
O2 Cd1 O3 149.93(7) . . ?
N1 Cd1 O3 83.47(8) . . ?
O7 Cd1 O3 92.19(9) . . ?
N4 Cd1 O3 86.94(9) 3_565 . ?
O2 Cd1 O4 96.58(7) . . ?
N1 Cd1 O4 136.90(8) . . ?
O7 Cd1 O4 89.30(8) . . ?
N4 Cd1 O4 87.54(8) 3_565 . ?
O3 Cd1 O4 53.44(7) . . ?

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
O1 C1 C2 C4 8.6(4) . . . 3_666 ?
O2 C1 C2 C4 -171.8(3) . . . 3_666 ?
O1 C1 C2 C3 -169.4(3) . . . . ?
O2 C1 C2 C3 10.1(4) . . . . ?
C4 C2 C3 C4 0.0(4) 3_666 . . . ?
C1 C2 C3 C4 178.1(2) . . . . ?
C2 C3 C4 C2 0.0(5) . . . 3_666 ?
O3 C5 C6 C8 175.0(3) . . . 3_556 ?
O4 C5 C6 C8 -6.0(4) . . . 3_556 ?
O3 C5 C6 C7 -5.6(4) . . . . ?
O4 C5 C6 C7 173.4(3) . . . . ?
C8 C6 C7 C8 0.1(5) 3_556 . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C6 -0.1(5) . . . 3_556 ?
N1 C9 C10 N2 -0.1(4) . . . . ?
C17 C12 C13 C14 -2.1(5) . . . . ?
N2 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 2.7(5) . . . . ?
C13 C14 C15 O5 -174.5(3) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
O5 C15 C16 C17 176.1(3) . . . . ?
C15 C16 C17 C12 -1.7(5) . . . . ?
C13 C12 C17 C16 3.5(5) . . . . ?
N2 C12 C17 C16 -177.4(3) . . . . ?
C24 C19 C20 C21 -3.3(6) . . . . ?
O6 C19 C20 C21 176.2(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C20 C21 C22 N3 -178.3(4) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
N3 C22 C23 C24 177.8(3) . . . . ?
C20 C19 C24 C23 2.9(6) . . . . ?
O6 C19 C24 C23 -176.6(3) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
N3 C26 C27 N4 -0.8(4) . . . . ?
N2 C11 N1 C9 -0.3(3) . . . . ?
N2 C11 N1 Cd1 -160.24(19) . . . . ?
C10 C9 N1 C11 0.3(4) . . . . ?
C10 C9 N1 Cd1 160.5(2) . . . . ?
N1 C11 N2 C10 0.3(4) . . . . ?
N1 C11 N2 C12 178.9(3) . . . . ?
C9 C10 N2 C11 -0.1(4) . . . . ?
C9 C10 N2 C12 -178.7(3) . . . . ?
C13 C12 N2 C11 -136.3(3) . . . . ?
C17 C12 N2 C11 44.6(5) . . . . ?
C13 C12 N2 C10 42.1(5) . . . . ?
C17 C12 N2 C10 -137.0(3) . . . . ?
N4 C25 N3 C26 -0.2(4) . . . . ?
N4 C25 N3 C22 173.9(3) . . . . ?
C27 C26 N3 C25 0.6(4) . . . . ?
C27 C26 N3 C22 -173.1(3) . . . . ?
C23 C22 N3 C25 139.2(3) . . . . ?
C21 C22 N3 C25 -41.3(5) . . . . ?
C23 C22 N3 C26 -48.1(5) . . . . ?
C21 C22 N3 C26 131.4(4) . . . . ?
N3 C25 N4 C27 -0.3(4) . . . . ?
N3 C25 N4 Cd1 -176.2(2) . . . 3_565 ?
C26 C27 N4 C25 0.7(4) . . . . ?
C26 C27 N4 Cd1 175.6(2) . . . 3_565 ?
O7 C28 N5 C30 -1.1(6) . . . . ?
O7 C28 N5 C29 175.7(4) . . . . ?
O1 C1 O2 Cd1 -3.7(4) . . . . ?
C2 C1 O2 Cd1 176.82(19) . . . . ?
O4 C5 O3 Cd1 -7.8(3) . . . . ?
C6 C5 O3 Cd1 171.1(2) . . . . ?
O3 C5 O4 Cd1 7.6(3) . . . . ?
C6 C5 O4 Cd1 -171.3(2) . . . . ?
C14 C15 O5 C18 -21.5(4) . . . . ?
C16 C15 O5 C18 161.1(3) . . . . ?
O6 C18 O5 C15 68.8(4) . . . . ?
C20 C19 O6 C18 -175.3(3) . . . . ?
C24 C19 O6 C18 4.2(5) . . . . ?
O5 C18 O6 C19 56.6(4) . . . . ?
N5 C28 O7 Cd1 176.7(3) . . . . ?
C1 O2 Cd1 N1 -0.7(2) . . . . ?
C1 O2 Cd1 O7 92.48(19) . . . . ?
C1 O2 Cd1 N4 -90.8(2) . . . 3_565 ?
C1 O2 Cd1 O3 -174.37(17) . . . . ?
C1 O2 Cd1 O4 -178.31(19) . . . . ?
C11 N1 Cd1 O2 -17.6(3) . . . . ?
C9 N1 Cd1 O2 -173.9(2) . . . . ?
C11 N1 Cd1 O7 -108.9(2) . . . . ?
C9 N1 Cd1 O7 94.8(2) . . . . ?
C11 N1 Cd1 N4 72.3(2) . . . 3_565 ?
C9 N1 Cd1 N4 -84.0(2) . . . 3_565 ?
C11 N1 Cd1 O3 159.2(2) . . . . ?
C9 N1 Cd1 O3 2.9(2) . . . . ?
C11 N1 Cd1 O4 158.9(2) . . . . ?
C9 N1 Cd1 O4 2.6(3) . . . . ?
C28 O7 Cd1 O2 -114.5(3) . . . . ?
C28 O7 Cd1 N1 12.0(3) . . . . ?
C28 O7 Cd1 N4 170.8(14) . . . 3_565 ?
C28 O7 Cd1 O3 95.6(3) . . . . ?
C28 O7 Cd1 O4 149.0(3) . . . . ?
C5 O3 Cd1 O2 -0.8(3) . . . . ?
C5 O3 Cd1 N1 -175.69(18) . . . . ?
C5 O3 Cd1 O7 91.56(17) . . . . ?
C5 O3 Cd1 N4 -85.14(17) . . . 3_565 ?
C5 O3 Cd1 O4 4.06(16) . . . . ?
C5 O4 Cd1 O2 173.49(17) . . . . ?
C5 O4 Cd1 N1 -3.7(2) . . . . ?
C5 O4 Cd1 O7 -97.30(17) . . . . ?
C5 O4 Cd1 N4 83.97(17) . . . 3_565 ?
C5 O4 Cd1 O3 -4.05(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 1011656'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C62 H48 Cd2 N8 O14'
_chemical_formula_sum            'C62 H48 Cd2 N8 O14'
_chemical_formula_weight         1353.88

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.1545(6)
_cell_length_b                   11.6885(7)
_cell_length_c                   12.5788(7)
_cell_angle_alpha                83.2000(10)
_cell_angle_beta                 88.4990(10)
_cell_angle_gamma                69.2730(10)
_cell_volume                     1386.34(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6904
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       bolock
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10398
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.38
_reflns_number_total             6904
_reflns_number_gt                6212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+0.8420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6904
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.113
_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 0.6837(6) 0.2116(4) 0.8032(3) 0.0759(15) Uani 1 1 d . . .
C2 C 0.7931(6) 0.1241(4) 0.8816(3) 0.0888(19) Uani 1 1 d . . .
C3 C 0.7565(9) 0.0349(5) 0.9534(4) 0.123(3) Uani 1 1 d . . .
H33 H 0.6669 0.0318 0.9465 0.148 Uiso 1 1 calc R . .
C4 C 0.8447(8) -0.0455(5) 1.0309(5) 0.103(2) Uani 1 1 d U . .
H34 H 0.8160 -0.0990 1.0785 0.123 Uiso 1 1 calc R . .
C5 C 0.9773(6) -0.0423(4) 1.0339(4) 0.0800(15) Uani 1 1 d U . .
C6 C 0.9207(7) 0.1292(5) 0.8860(4) 0.104(2) Uani 1 1 d . . .
H36 H 0.9458 0.1860 0.8398 0.125 Uiso 1 1 calc R . .
C7 C 0.5271(3) 0.3346(2) 0.4324(2) 0.0348(6) Uani 1 1 d . . .
C8 C 0.5026(3) 0.2133(2) 0.4438(2) 0.0328(5) Uani 1 1 d . . .
C9 C 0.4176(3) 0.1906(2) 0.3668(2) 0.0392(6) Uani 1 1 d . . .
H10 H 0.3772 0.2505 0.3099 0.047 Uiso 1 1 calc R . .
C10 C 0.3947(3) 0.0817(2) 0.3758(2) 0.0388(6) Uani 1 1 d . . .
H11 H 0.3381 0.0680 0.3254 0.047 Uiso 1 1 calc R . .
C11 C 0.4569(3) -0.0106(2) 0.4614(2) 0.0309(5) Uani 1 1 d . . .
C12 C 0.5626(3) 0.1261(2) 0.5275(2) 0.0328(5) Uani 1 1 d . . .
H8 H 0.6170 0.1423 0.5780 0.039 Uiso 1 1 calc R . .
C13 C -0.3358(5) -0.4213(4) 1.0984(3) 0.0619(10) Uani 1 1 d . . .
H31 H -0.3305 -0.3457 1.1092 0.074 Uiso 1 1 calc R . .
C14 C -0.3857(4) -0.5844(3) 1.1186(3) 0.0503(8) Uani 1 1 d . . .
H21 H -0.4214 -0.6447 1.1462 0.060 Uiso 1 1 calc R . .
C15 C -0.3115(5) -0.5865(4) 1.0278(3) 0.0584(9) Uani 1 1 d . . .
H32 H -0.2871 -0.6477 0.9823 0.070 Uiso 1 1 calc R . .
C16 C -0.2002(4) -0.4435(3) 0.9309(2) 0.0438(7) Uani 1 1 d . . .
C17 C -0.1667(5) -0.5043(4) 0.8420(3) 0.0581(10) Uani 1 1 d . . .
H26 H -0.1973 -0.5693 0.8349 0.070 Uiso 1 1 calc R . .
C18 C -0.0872(5) -0.4690(3) 0.7624(3) 0.0567(9) Uani 1 1 d . . .
H25 H -0.0623 -0.5121 0.7030 0.068 Uiso 1 1 calc R . .
C19 C -0.0449(3) -0.3714(3) 0.7702(2) 0.0422(6) Uani 1 1 d . . .
C20 C -0.0841(6) -0.3060(4) 0.8561(3) 0.0775(15) Uani 1 1 d . . .
H29 H -0.0604 -0.2366 0.8600 0.093 Uiso 1 1 calc R . .
C21 C -0.1597(6) -0.3443(5) 0.9375(3) 0.0813(16) Uani 1 1 d . . .
H30 H -0.1833 -0.3021 0.9974 0.098 Uiso 1 1 calc R . .
C22 C 0.0988(4) -0.2600(3) 0.6963(3) 0.0504(8) Uani 1 1 d . . .
H23A H 0.1763 -0.2723 0.6470 0.060 Uiso 1 1 calc R . .
H23B H 0.1359 -0.2718 0.7686 0.060 Uiso 1 1 calc R . .
C23 C 0.0498(3) -0.0453(3) 0.6618(2) 0.0410(6) Uani 1 1 d . . .
C24 C -0.0417(3) 0.0679(3) 0.6167(3) 0.0470(7) Uani 1 1 d . . .
H032 H -0.1325 0.0761 0.5969 0.056 Uiso 1 1 calc R . .
C25 C 0.0002(3) 0.1686(3) 0.6008(3) 0.0441(7) Uani 1 1 d . . .
H028 H -0.0624 0.2446 0.5715 0.053 Uiso 1 1 calc R . .
C26 C 0.1365(3) 0.1557(3) 0.6290(2) 0.0357(6) Uani 1 1 d . . .
C27 C 0.2272(3) 0.0430(3) 0.6739(2) 0.0401(6) Uani 1 1 d . . .
H44 H 0.3186 0.0344 0.6926 0.048 Uiso 1 1 calc R . .
C28 C 0.1846(3) -0.0574(3) 0.6917(3) 0.0432(6) Uani 1 1 d . . .
H025 H 0.2461 -0.1327 0.7237 0.052 Uiso 1 1 calc R . .
C29 C 0.1408(3) 0.3546(3) 0.5300(2) 0.0395(6) Uani 1 1 d . . .
H022 H 0.0721 0.3684 0.4776 0.047 Uiso 1 1 calc R . .
C30 C 0.2190(3) 0.4251(3) 0.5418(2) 0.0392(6) Uani 1 1 d . . .
H026 H 0.2127 0.4968 0.4980 0.047 Uiso 1 1 calc R . .
C31 C 0.2852(3) 0.2749(3) 0.6678(2) 0.0377(6) Uani 1 1 d . . .
H029 H 0.3322 0.2224 0.7271 0.045 Uiso 1 1 calc R . .
N1 N -0.2788(3) -0.4820(3) 1.0153(2) 0.0451(6) Uani 1 1 d . . .
N2 N -0.4003(4) -0.4804(3) 1.1634(2) 0.0527(7) Uani 1 1 d . . .
N3 N 0.3092(2) 0.3748(2) 0.62825(19) 0.0360(5) Uani 1 1 d . . .
N4 N 0.1832(2) 0.2582(2) 0.61119(18) 0.0342(5) Uani 1 1 d . . .
O1 O 0.7094(3) 0.3005(3) 0.7517(2) 0.0729(9) Uani 1 1 d . . .
O2 O 0.5726(5) 0.1940(3) 0.7932(3) 0.0931(13) Uani 1 1 d . . .
O3 O 0.5954(2) 0.35817(19) 0.50280(18) 0.0427(5) Uani 1 1 d . . .
O4 O 0.4759(3) 0.40505(19) 0.34826(18) 0.0517(6) Uani 1 1 d . . .
O5 O 0.0321(3) -0.3435(2) 0.68529(18) 0.0516(6) Uani 1 1 d . . .
O6 O -0.0016(2) -0.1398(2) 0.6736(2) 0.0515(6) Uani 1 1 d . . .
OW1 O 0.4355(13) 0.0855(14) 0.9023(10) 0.336(8) Uani 1 1 d . . .
Cd1 Cd 0.50100(2) 0.414498(15) 0.672166(14) 0.03194(8) 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
C1 O2 1.228(7) . ?
C1 O1 1.262(6) . ?
C1 C2 1.505(5) . ?
C2 C6 1.321(9) . ?
C2 C3 1.440(10) . ?
C3 C4 1.368(7) . ?
C3 H33 0.9300 . ?
C4 C5 1.361(9) . ?
C4 H34 0.9300 . ?
C5 C5 1.422(11) 2_757 ?
C5 C6 1.479(6) 2_757 ?
C6 C5 1.479(6) 2_757 ?
C6 H36 0.9300 . ?
C7 O3 1.252(4) . ?
C7 O4 1.260(4) . ?
C7 C8 1.514(3) . ?
C8 C12 1.363(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.364(4) . ?
C9 H10 0.9300 . ?
C10 C11 1.414(4) . ?
C10 H11 0.9300 . ?
C11 C11 1.423(5) 2_656 ?
C11 C12 1.423(3) 2_656 ?
C12 C11 1.423(3) 2_656 ?
C12 H8 0.9300 . ?
C13 N2 1.316(4) . ?
C13 N1 1.337(4) . ?
C13 H31 0.9300 . ?
C14 C15 1.349(5) . ?
C14 N2 1.359(4) . ?
C14 H21 0.9300 . ?
C15 N1 1.366(4) . ?
C15 H32 0.9300 . ?
C16 C17 1.366(4) . ?
C16 C21 1.372(5) . ?
C16 N1 1.437(4) . ?
C17 C18 1.386(5) . ?
C17 H26 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H25 0.9300 . ?
C19 C20 1.366(5) . ?
C19 O5 1.383(4) . ?
C20 C21 1.391(5) . ?
C20 H29 0.9300 . ?
C21 H30 0.9300 . ?
C22 O5 1.391(4) . ?
C22 O6 1.414(5) . ?
C22 H23A 0.9700 . ?
C22 H23B 0.9700 . ?
C23 O6 1.371(4) . ?
C23 C28 1.384(4) . ?
C23 C24 1.384(5) . ?
C24 C25 1.379(5) . ?
C24 H032 0.9300 . ?
C25 C26 1.389(4) . ?
C25 H028 0.9300 . ?
C26 C27 1.377(4) . ?
C26 N4 1.429(4) . ?
C27 C28 1.381(4) . ?
C27 H44 0.9300 . ?
C28 H025 0.9300 . ?
C29 C30 1.352(4) . ?
C29 N4 1.381(4) . ?
C29 H022 0.9300 . ?
C30 N3 1.374(4) . ?
C30 H026 0.9300 . ?
C31 N3 1.314(4) . ?
C31 N4 1.353(3) . ?
C31 H029 0.9300 . ?
N2 Cd1 2.372(3) 2_557 ?
N3 Cd1 2.252(2) . ?
O1 Cd1 2.248(3) . ?
O3 Cd1 2.381(2) . ?
O4 Cd1 2.188(2) 2_666 ?
Cd1 O4 2.188(2) 2_666 ?
Cd1 N2 2.372(3) 2_557 ?

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
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 118.4(5) . . ?
O1 C1 C2 118.6(5) . . ?
C6 C2 C3 120.0(5) . . ?
C6 C2 C1 120.9(6) . . ?
C3 C2 C1 119.1(6) . . ?
C4 C3 C2 124.4(8) . . ?
C4 C3 H33 117.8 . . ?
C2 C3 H33 117.8 . . ?
C5 C4 C3 115.7(7) . . ?
C5 C4 H34 122.2 . . ?
C3 C4 H34 122.2 . . ?
C4 C5 C5 123.7(6) . 2_757 ?
C4 C5 C6 118.5(6) . 2_757 ?
C5 C5 C6 117.7(8) 2_757 2_757 ?
C2 C6 C5 118.4(6) . 2_757 ?
C2 C6 H36 120.8 . . ?
C5 C6 H36 120.8 2_757 . ?
O3 C7 O4 124.8(2) . . ?
O3 C7 C8 120.3(2) . . ?
O4 C7 C8 115.0(3) . . ?
C12 C8 C9 120.3(2) . . ?
C12 C8 C7 119.9(3) . . ?
C9 C8 C7 119.8(2) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H10 119.7 . . ?
C8 C9 H10 119.7 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H11 119.9 . . ?
C11 C10 H11 119.9 . . ?
C10 C11 C11 119.9(3) . 2_656 ?
C10 C11 C12 121.8(2) . 2_656 ?
C11 C11 C12 118.3(3) 2_656 2_656 ?
C8 C12 C11 120.8(3) . 2_656 ?
C8 C12 H8 119.6 . . ?
C11 C12 H8 119.6 2_656 . ?
N2 C13 N1 112.5(3) . . ?
N2 C13 H31 123.8 . . ?
N1 C13 H31 123.8 . . ?
C15 C14 N2 109.5(3) . . ?
C15 C14 H21 125.3 . . ?
N2 C14 H21 125.3 . . ?
C14 C15 N1 107.2(3) . . ?
C14 C15 H32 126.4 . . ?
N1 C15 H32 126.4 . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 N1 120.2(3) . . ?
C21 C16 N1 120.6(3) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H26 120.1 . . ?
C18 C17 H26 120.1 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H25 119.7 . . ?
C17 C18 H25 119.7 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 O5 124.5(3) . . ?
C18 C19 O5 115.6(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H29 120.4 . . ?
C21 C20 H29 120.4 . . ?
C16 C21 C20 121.1(3) . . ?
C16 C21 H30 119.5 . . ?
C20 C21 H30 119.5 . . ?
O5 C22 O6 108.0(3) . . ?
O5 C22 H23A 110.1 . . ?
O6 C22 H23A 110.1 . . ?
O5 C22 H23B 110.1 . . ?
O6 C22 H23B 110.1 . . ?
H23A C22 H23B 108.4 . . ?
O6 C23 C28 124.1(3) . . ?
O6 C23 C24 116.3(3) . . ?
C28 C23 C24 119.6(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H032 119.6 . . ?
C23 C24 H032 119.6 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H028 120.2 . . ?
C26 C25 H028 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 N4 119.9(2) . . ?
C25 C26 N4 120.6(3) . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H44 119.5 . . ?
C28 C27 H44 119.5 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 H025 120.2 . . ?
C23 C28 H025 120.2 . . ?
C30 C29 N4 106.2(2) . . ?
C30 C29 H022 126.9 . . ?
N4 C29 H022 126.9 . . ?
C29 C30 N3 109.8(3) . . ?
C29 C30 H026 125.1 . . ?
N3 C30 H026 125.1 . . ?
N3 C31 N4 111.4(2) . . ?
N3 C31 H029 124.3 . . ?
N4 C31 H029 124.3 . . ?
C13 N1 C15 105.7(3) . . ?
C13 N1 C16 126.5(3) . . ?
C15 N1 C16 127.9(3) . . ?
C13 N2 C14 105.2(3) . . ?
C13 N2 Cd1 124.0(2) . 2_557 ?
C14 N2 Cd1 130.7(2) . 2_557 ?
C31 N3 C30 106.0(2) . . ?
C31 N3 Cd1 123.06(19) . . ?
C30 N3 Cd1 129.0(2) . . ?
C31 N4 C29 106.6(2) . . ?
C31 N4 C26 126.0(2) . . ?
C29 N4 C26 127.3(2) . . ?
C1 O1 Cd1 102.8(3) . . ?
C7 O3 Cd1 123.13(18) . . ?
C7 O4 Cd1 117.52(19) . 2_666 ?
C19 O5 C22 118.4(2) . . ?
C23 O6 C22 116.4(3) . . ?
O4 Cd1 O1 99.56(12) 2_666 . ?
O4 Cd1 N3 126.08(9) 2_666 . ?
O1 Cd1 N3 134.29(11) . . ?
O4 Cd1 N2 82.61(9) 2_666 2_557 ?
O1 Cd1 N2 92.25(11) . 2_557 ?
N3 Cd1 N2 91.36(10) . 2_557 ?
O4 Cd1 O3 95.37(8) 2_666 . ?
O1 Cd1 O3 90.07(10) . . ?
N3 Cd1 O3 88.21(8) . . ?
N2 Cd1 O3 177.15(9) 2_557 . ?

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
O2 C1 C2 C6 171.4(4) . . . . ?
O1 C1 C2 C6 -9.5(6) . . . . ?
O2 C1 C2 C3 -9.3(6) . . . . ?
O1 C1 C2 C3 169.8(4) . . . . ?
C6 C2 C3 C4 2.2(8) . . . . ?
C1 C2 C3 C4 -177.0(5) . . . . ?
C2 C3 C4 C5 -3.6(8) . . . . ?
C3 C4 C5 C5 3.3(9) . . . 2_757 ?
C3 C4 C5 C6 -178.4(4) . . . 2_757 ?
C3 C2 C6 C5 -0.4(6) . . . 2_757 ?
C1 C2 C6 C5 178.9(3) . . . 2_757 ?
O3 C7 C8 C12 -4.2(4) . . . . ?
O4 C7 C8 C12 175.0(3) . . . . ?
O3 C7 C8 C9 176.1(3) . . . . ?
O4 C7 C8 C9 -4.7(4) . . . . ?
C12 C8 C9 C10 0.1(4) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C11 0.3(5) . . . 2_656 ?
C9 C10 C11 C12 -179.0(3) . . . 2_656 ?
C9 C8 C12 C11 0.9(4) . . . 2_656 ?
C7 C8 C12 C11 -178.8(2) . . . 2_656 ?
N2 C14 C15 N1 0.0(5) . . . . ?
C21 C16 C17 C18 3.0(7) . . . . ?
N1 C16 C17 C18 -178.1(4) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C17 C18 C19 C20 -1.6(7) . . . . ?
C17 C18 C19 O5 -179.0(4) . . . . ?
C18 C19 C20 C21 3.8(8) . . . . ?
O5 C19 C20 C21 -179.0(5) . . . . ?
C17 C16 C21 C20 -0.8(8) . . . . ?
N1 C16 C21 C20 -179.7(5) . . . . ?
C19 C20 C21 C16 -2.6(9) . . . . ?
O6 C23 C24 C25 -179.6(3) . . . . ?
C28 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C24 C25 C26 N4 178.7(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
N4 C26 C27 C28 -179.9(3) . . . . ?
C26 C27 C28 C23 1.5(5) . . . . ?
O6 C23 C28 C27 178.4(3) . . . . ?
C24 C23 C28 C27 -1.5(5) . . . . ?
N4 C29 C30 N3 0.1(3) . . . . ?
N2 C13 N1 C15 0.9(5) . . . . ?
N2 C13 N1 C16 -179.2(3) . . . . ?
C14 C15 N1 C13 -0.5(5) . . . . ?
C14 C15 N1 C16 179.6(3) . . . . ?
C17 C16 N1 C13 -169.7(4) . . . . ?
C21 C16 N1 C13 9.2(6) . . . . ?
C17 C16 N1 C15 10.1(6) . . . . ?
C21 C16 N1 C15 -170.9(5) . . . . ?
N1 C13 N2 C14 -0.9(5) . . . . ?
N1 C13 N2 Cd1 175.1(3) . . . 2_557 ?
C15 C14 N2 C13 0.6(5) . . . . ?
C15 C14 N2 Cd1 -175.1(3) . . . 2_557 ?
N4 C31 N3 C30 -0.2(3) . . . . ?
N4 C31 N3 Cd1 -165.42(18) . . . . ?
C29 C30 N3 C31 0.1(3) . . . . ?
C29 C30 N3 Cd1 164.1(2) . . . . ?
N3 C31 N4 C29 0.2(3) . . . . ?
N3 C31 N4 C26 176.6(3) . . . . ?
C30 C29 N4 C31 -0.2(3) . . . . ?
C30 C29 N4 C26 -176.4(3) . . . . ?
C27 C26 N4 C31 -27.5(4) . . . . ?
C25 C26 N4 C31 152.8(3) . . . . ?
C27 C26 N4 C29 148.1(3) . . . . ?
C25 C26 N4 C29 -31.6(4) . . . . ?
O2 C1 O1 Cd1 8.5(5) . . . . ?
C2 C1 O1 Cd1 -170.5(3) . . . . ?
O4 C7 O3 Cd1 105.6(3) . . . . ?
C8 C7 O3 Cd1 -75.3(3) . . . . ?
O3 C7 O4 Cd1 -3.2(4) . . . 2_666 ?
C8 C7 O4 Cd1 177.68(17) . . . 2_666 ?
C20 C19 O5 C22 13.6(6) . . . . ?
C18 C19 O5 C22 -169.0(3) . . . . ?
O6 C22 O5 C19 -82.4(4) . . . . ?
C28 C23 O6 C22 -13.9(5) . . . . ?
C24 C23 O6 C22 166.1(3) . . . . ?
O5 C22 O6 C23 -168.9(3) . . . . ?
C1 O1 Cd1 O4 154.7(2) . . . 2_666 ?
C1 O1 Cd1 N3 -22.2(3) . . . . ?
C1 O1 Cd1 N2 71.9(2) . . . 2_557 ?
C1 O1 Cd1 O3 -109.8(2) . . . . ?
C31 N3 Cd1 O4 -160.6(2) . . . 2_666 ?
C30 N3 Cd1 O4 37.7(3) . . . 2_666 ?
C31 N3 Cd1 O1 15.7(3) . . . . ?
C30 N3 Cd1 O1 -146.0(2) . . . . ?
C31 N3 Cd1 N2 -78.8(2) . . . 2_557 ?
C30 N3 Cd1 N2 119.6(2) . . . 2_557 ?
C31 N3 Cd1 O3 104.0(2) . . . . ?
C30 N3 Cd1 O3 -57.6(2) . . . . ?
C7 O3 Cd1 O4 -119.7(2) . . . 2_666 ?
C7 O3 Cd1 O1 140.7(2) . . . . ?
C7 O3 Cd1 N3 6.4(2) . . . . ?
C7 O3 Cd1 N2 -74.9(17) . . . 2_557 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 1011657'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C27 H20 Cd N4 O6'
_chemical_formula_sum            'C27 H20 Cd N4 O6'
_chemical_formula_weight         608.87

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   pna21

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

_cell_length_a                   14.6526(12)
_cell_length_b                   10.0981(9)
_cell_length_c                   16.1913(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2395.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5303
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       bolock
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17125
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         28.39
_reflns_number_total             5303
_reflns_number_gt                4014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         5303
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.5963(3) 0.6443(4) 0.2043(3) 0.0450(10) Uani 1 1 d . . .
C2 C 0.6584(3) 0.7146(4) 0.1438(2) 0.0342(9) Uani 1 1 d . . .
C3 C 0.6288(3) 0.7441(4) 0.0643(2) 0.0367(9) Uani 1 1 d . . .
H3 H 0.5694 0.7238 0.0485 0.044 Uiso 1 1 calc R . .
C4 C 0.6872(3) 0.8032(4) 0.0090(2) 0.0374(9) Uani 1 1 d . . .
H4 H 0.6662 0.8258 -0.0434 0.045 Uiso 1 1 calc R . .
C5 C 0.7768(3) 0.8293(4) 0.0302(2) 0.0344(10) Uani 1 1 d . . .
C6 C 0.8066(3) 0.8006(4) 0.1092(3) 0.0386(9) Uani 1 1 d . . .
H6 H 0.8665 0.8189 0.1244 0.046 Uiso 1 1 calc R . .
C7 C 0.7470(3) 0.7443(4) 0.1658(2) 0.0370(9) Uani 1 1 d . . .
H7 H 0.7671 0.7265 0.2192 0.044 Uiso 1 1 calc R . .
C8 C 0.8403(3) 0.8887(4) -0.0321(2) 0.0402(10) Uani 1 1 d . . .
C9 C 0.4692(3) 0.1890(5) 0.3125(3) 0.0519(11) Uani 1 1 d . . .
H9 H 0.4789 0.1610 0.3665 0.062 Uiso 1 1 calc R . .
C10 C 0.4390(3) 0.1117(5) 0.2507(3) 0.0548(12) Uani 1 1 d . . .
H10 H 0.4245 0.0222 0.2540 0.066 Uiso 1 1 calc R . .
C11 C 0.4616(3) 0.3118(4) 0.2054(3) 0.0421(10) Uani 1 1 d . . .
H11 H 0.4653 0.3849 0.1706 0.051 Uiso 1 1 calc R . .
C12 C 0.4080(3) 0.1518(4) 0.0992(3) 0.0429(10) Uani 1 1 d . . .
C13 C 0.4104(4) 0.0209(4) 0.0757(3) 0.0629(14) Uani 1 1 d . . .
H13 H 0.4306 -0.0432 0.1127 0.075 Uiso 1 1 calc R . .
C14 C 0.3828(4) -0.0156(5) -0.0031(3) 0.0707(16) Uani 1 1 d . . .
H14 H 0.3835 -0.1041 -0.0190 0.085 Uiso 1 1 calc R . .
C15 C 0.3546(4) 0.0803(5) -0.0574(3) 0.0635(14) Uani 1 1 d . . .
C16 C 0.3548(3) 0.2112(4) -0.0358(3) 0.0474(11) Uani 1 1 d . . .
H16 H 0.3376 0.2754 -0.0739 0.057 Uiso 1 1 calc R . .
C17 C 0.3808(3) 0.2476(5) 0.0430(3) 0.0421(11) Uani 1 1 d . . .
H17 H 0.3799 0.3364 0.0584 0.051 Uiso 1 1 calc R . .
C18 C 0.2516(3) -0.0365(4) -0.1467(5) 0.0603(12) Uani 1 1 d . . .
H18A H 0.2104 -0.0018 -0.1883 0.072 Uiso 1 1 calc R . .
H18B H 0.2184 -0.0406 -0.0950 0.072 Uiso 1 1 calc R . .
C19 C 0.2990(2) -0.1846(4) -0.2514(2) 0.0361(9) Uani 1 1 d . . .
C20 C 0.2924(3) -0.3132(4) -0.2788(2) 0.0366(9) Uani 1 1 d . . .
H20 H 0.2728 -0.3793 -0.2429 0.044 Uiso 1 1 calc R . .
C21 C 0.3143(3) -0.3446(4) -0.3585(3) 0.0374(10) Uani 1 1 d . . .
H21 H 0.3088 -0.4313 -0.3771 0.045 Uiso 1 1 calc R . .
C22 C 0.3450(3) -0.2459(4) -0.4112(2) 0.0337(9) Uani 1 1 d . . .
C23 C 0.3515(3) -0.1167(4) -0.3841(2) 0.0412(10) Uani 1 1 d . . .
H23 H 0.3724 -0.0510 -0.4196 0.049 Uiso 1 1 calc R . .
C24 C 0.3270(3) -0.0854(4) -0.3044(3) 0.0441(10) Uani 1 1 d . . .
H24 H 0.3292 0.0020 -0.2863 0.053 Uiso 1 1 calc R . .
C25 C 0.3680(3) -0.2013(4) -0.5634(2) 0.0468(11) Uani 1 1 d . . .
H25 H 0.3379 -0.1205 -0.5682 0.056 Uiso 1 1 calc R . .
C26 C 0.4132(3) -0.2668(4) -0.6231(3) 0.0475(11) Uani 1 1 d . . .
H26 H 0.4198 -0.2377 -0.6773 0.057 Uiso 1 1 calc R . .
C27 C 0.4246(2) -0.3859(4) -0.5143(2) 0.0379(9) Uani 1 1 d . . .
H27 H 0.4402 -0.4536 -0.4780 0.045 Uiso 1 1 calc R . .
O6 O 0.3241(3) 0.0501(4) -0.1378(2) 0.0917(13) Uani 1 1 d . . .
N1 N 0.4834(2) 0.3146(3) 0.2843(2) 0.0439(8) Uani 1 1 d . . .
N2 N 0.4336(2) 0.1914(3) 0.1808(2) 0.0412(8) Uani 1 1 d . . .
N3 N 0.3754(2) -0.2787(3) -0.49360(19) 0.0365(8) Uani 1 1 d . . .
N4 N 0.4478(2) -0.3823(3) -0.5924(2) 0.0379(7) Uani 1 1 d . . .
O1 O 0.5198(2) 0.6079(4) 0.1840(2) 0.0761(11) Uani 1 1 d . . .
O2 O 0.6305(2) 0.6210(3) 0.27390(17) 0.0589(9) Uani 1 1 d . . .
O3 O 0.8077(2) 0.9636(3) -0.08665(18) 0.0509(8) Uani 1 1 d . . .
O4 O 0.9240(2) 0.8635(3) -0.02799(19) 0.0553(8) Uani 1 1 d . . .
O5 O 0.27734(18) -0.1636(3) -0.16904(17) 0.0490(7) Uani 1 1 d . . .
Cd1 Cd 0.550672(15) 0.48476(2) 0.34706(3) 0.03822(8) 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
C1 O1 1.223(5) . ?
C1 O2 1.256(5) . ?
C1 C2 1.514(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 C8 1.498(5) . ?
C6 C7 1.387(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.254(5) . ?
C8 O3 1.258(5) . ?
C8 Cd1 2.706(4) 3_654 ?
C9 C10 1.344(7) . ?
C9 N1 1.364(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.392(6) . ?
C10 H10 0.9300 . ?
C11 N1 1.317(5) . ?
C11 N2 1.343(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(5) . ?
C12 C17 1.386(6) . ?
C12 N2 1.431(5) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(6) . ?
C15 O6 1.410(6) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O6 1.383(5) . ?
C18 O5 1.386(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.376(5) . ?
C19 C24 1.381(6) . ?
C19 O5 1.387(5) . ?
C20 C21 1.366(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(5) . ?
C22 N3 1.445(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.346(5) . ?
C25 N3 1.378(5) . ?
C25 H25 0.9300 . ?
C26 N4 1.365(5) . ?
C26 H26 0.9300 . ?
C27 N4 1.311(5) . ?
C27 N3 1.343(5) . ?
C27 H27 0.9300 . ?
N1 Cd1 2.227(3) . ?
N4 Cd1 2.244(3) 1_544 ?
O2 Cd1 2.160(3) . ?
O3 Cd1 2.347(3) 3_654 ?
O4 Cd1 2.394(3) 3_654 ?
Cd1 N4 2.244(3) 1_566 ?
Cd1 O3 2.347(3) 3_645 ?
Cd1 O4 2.394(3) 3_645 ?
Cd1 C8 2.706(4) 3_645 ?

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
O1 C1 O2 123.4(4) . . ?
O1 C1 C2 121.2(4) . . ?
O2 C1 C2 115.3(4) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 120.0(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 C8 120.8(4) . . ?
C4 C5 C8 119.9(4) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O3 122.1(4) . . ?
O4 C8 C5 119.4(4) . . ?
O3 C8 C5 118.5(4) . . ?
O4 C8 Cd1 62.2(2) . 3_654 ?
O3 C8 Cd1 60.1(2) . 3_654 ?
C5 C8 Cd1 175.9(3) . 3_654 ?
C10 C9 N1 109.9(4) . . ?
C10 C9 H9 125.0 . . ?
N1 C9 H9 125.0 . . ?
C9 C10 N2 106.8(4) . . ?
C9 C10 H10 126.6 . . ?
N2 C10 H10 126.6 . . ?
N1 C11 N2 112.4(4) . . ?
N1 C11 H11 123.8 . . ?
N2 C11 H11 123.8 . . ?
C13 C12 C17 119.8(4) . . ?
C13 C12 N2 121.1(4) . . ?
C17 C12 N2 119.1(4) . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 O6 116.5(5) . . ?
C14 C15 O6 122.3(4) . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
O6 C18 O5 113.8(4) . . ?
O6 C18 H18A 108.8 . . ?
O5 C18 H18A 108.8 . . ?
O6 C18 H18B 108.8 . . ?
O5 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 120.3(4) . . ?
C20 C19 O5 116.0(3) . . ?
C24 C19 O5 123.7(4) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 N3 119.2(3) . . ?
C21 C22 N3 120.3(4) . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C26 C25 N3 105.7(4) . . ?
C26 C25 H25 127.1 . . ?
N3 C25 H25 127.1 . . ?
C25 C26 N4 110.0(4) . . ?
C25 C26 H26 125.0 . . ?
N4 C26 H26 125.0 . . ?
N4 C27 N3 110.9(3) . . ?
N4 C27 H27 124.5 . . ?
N3 C27 H27 124.5 . . ?
C18 O6 C15 118.5(5) . . ?
C11 N1 C9 105.6(3) . . ?
C11 N1 Cd1 124.5(3) . . ?
C9 N1 Cd1 129.2(3) . . ?
C11 N2 C10 105.4(4) . . ?
C11 N2 C12 127.4(4) . . ?
C10 N2 C12 127.2(4) . . ?
C27 N3 C25 107.2(3) . . ?
C27 N3 C22 125.5(3) . . ?
C25 N3 C22 127.0(3) . . ?
C27 N4 C26 106.2(3) . . ?
C27 N4 Cd1 125.4(3) . 1_544 ?
C26 N4 Cd1 127.0(3) . 1_544 ?
C1 O2 Cd1 113.3(3) . . ?
C8 O3 Cd1 92.3(3) . 3_654 ?
C8 O4 Cd1 90.2(2) . 3_654 ?
C18 O5 C19 117.0(4) . . ?
O2 Cd1 N1 118.75(12) . . ?
O2 Cd1 N4 102.84(12) . 1_566 ?
N1 Cd1 N4 111.32(12) . 1_566 ?
O2 Cd1 O3 80.19(11) . 3_645 ?
N1 Cd1 O3 122.03(12) . 3_645 ?
N4 Cd1 O3 116.68(11) 1_566 3_645 ?
O2 Cd1 O4 134.85(11) . 3_645 ?
N1 Cd1 O4 93.43(12) . 3_645 ?
N4 Cd1 O4 92.38(11) 1_566 3_645 ?
O3 Cd1 O4 55.23(10) 3_645 3_645 ?
O2 Cd1 C8 107.77(12) . 3_645 ?
N1 Cd1 C8 108.35(12) . 3_645 ?
N4 Cd1 C8 107.19(12) 1_566 3_645 ?
O3 Cd1 C8 27.67(11) 3_645 3_645 ?
O4 Cd1 C8 27.61(11) 3_645 3_645 ?

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
O1 C1 C2 C7 -174.3(4) . . . . ?
O2 C1 C2 C7 2.2(6) . . . . ?
O1 C1 C2 C3 2.5(6) . . . . ?
O2 C1 C2 C3 179.0(4) . . . . ?
C7 C2 C3 C4 -0.5(6) . . . . ?
C1 C2 C3 C4 -177.4(4) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C3 C4 C5 C6 -2.7(6) . . . . ?
C3 C4 C5 C8 177.5(4) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C8 C5 C6 C7 -179.3(4) . . . . ?
C3 C2 C7 C6 -1.2(6) . . . . ?
C1 C2 C7 C6 175.6(4) . . . . ?
C5 C6 C7 C2 1.0(7) . . . . ?
C6 C5 C8 O4 29.6(6) . . . . ?
C4 C5 C8 O4 -150.6(4) . . . . ?
C6 C5 C8 O3 -149.7(4) . . . . ?
C4 C5 C8 O3 30.0(6) . . . . ?
C6 C5 C8 Cd1 141(4) . . . 3_654 ?
C4 C5 C8 Cd1 -39(5) . . . 3_654 ?
N1 C9 C10 N2 -0.2(5) . . . . ?
C17 C12 C13 C14 -2.1(8) . . . . ?
N2 C12 C13 C14 178.2(4) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C13 C14 C15 O6 -178.7(5) . . . . ?
C14 C15 C16 C17 -2.3(7) . . . . ?
O6 C15 C16 C17 177.7(4) . . . . ?
C15 C16 C17 C12 1.2(6) . . . . ?
C13 C12 C17 C16 1.0(6) . . . . ?
N2 C12 C17 C16 -179.3(4) . . . . ?
C24 C19 C20 C21 0.7(6) . . . . ?
O5 C19 C20 C21 -178.4(3) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C20 C21 C22 N3 175.1(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
N3 C22 C23 C24 -176.8(4) . . . . ?
C22 C23 C24 C19 2.2(6) . . . . ?
C20 C19 C24 C23 -2.4(6) . . . . ?
O5 C19 C24 C23 176.7(4) . . . . ?
N3 C25 C26 N4 0.3(5) . . . . ?
O5 C18 O6 C15 -101.6(7) . . . . ?
C16 C15 O6 C18 -122.8(5) . . . . ?
C14 C15 O6 C18 57.1(7) . . . . ?
N2 C11 N1 C9 0.3(4) . . . . ?
N2 C11 N1 Cd1 171.3(2) . . . . ?
C10 C9 N1 C11 -0.1(5) . . . . ?
C10 C9 N1 Cd1 -170.5(3) . . . . ?
N1 C11 N2 C10 -0.4(4) . . . . ?
N1 C11 N2 C12 -177.6(3) . . . . ?
C9 C10 N2 C11 0.4(5) . . . . ?
C9 C10 N2 C12 177.5(4) . . . . ?
C13 C12 N2 C11 157.7(4) . . . . ?
C17 C12 N2 C11 -22.0(6) . . . . ?
C13 C12 N2 C10 -18.8(6) . . . . ?
C17 C12 N2 C10 161.4(4) . . . . ?
N4 C27 N3 C25 -0.7(4) . . . . ?
N4 C27 N3 C22 -174.9(3) . . . . ?
C26 C25 N3 C27 0.2(5) . . . . ?
C26 C25 N3 C22 174.2(4) . . . . ?
C23 C22 N3 C27 137.1(4) . . . . ?
C21 C22 N3 C27 -39.3(6) . . . . ?
C23 C22 N3 C25 -35.8(6) . . . . ?
C21 C22 N3 C25 147.7(4) . . . . ?
N3 C27 N4 C26 0.9(4) . . . . ?
N3 C27 N4 Cd1 168.0(2) . . . 1_544 ?
C25 C26 N4 C27 -0.8(5) . . . . ?
C25 C26 N4 Cd1 -167.6(3) . . . 1_544 ?
O1 C1 O2 Cd1 9.1(6) . . . . ?
C2 C1 O2 Cd1 -167.3(3) . . . . ?
O4 C8 O3 Cd1 5.1(4) . . . 3_654 ?
C5 C8 O3 Cd1 -175.6(3) . . . 3_654 ?
O3 C8 O4 Cd1 -5.0(4) . . . 3_654 ?
C5 C8 O4 Cd1 175.7(3) . . . 3_654 ?
O6 C18 O5 C19 -78.5(7) . . . . ?
C20 C19 O5 C18 -157.6(3) . . . . ?
C24 C19 O5 C18 23.3(5) . . . . ?
C1 O2 Cd1 N1 38.3(3) . . . . ?
C1 O2 Cd1 N4 -85.1(3) . . . 1_566 ?
C1 O2 Cd1 O3 159.6(3) . . . 3_645 ?
C1 O2 Cd1 O4 168.2(3) . . . 3_645 ?
C1 O2 Cd1 C8 161.9(3) . . . 3_645 ?
C11 N1 Cd1 O2 -24.0(4) . . . . ?
C9 N1 Cd1 O2 144.7(3) . . . . ?
C11 N1 Cd1 N4 95.1(3) . . . 1_566 ?
C9 N1 Cd1 N4 -96.2(4) . . . 1_566 ?
C11 N1 Cd1 O3 -120.6(3) . . . 3_645 ?
C9 N1 Cd1 O3 48.2(4) . . . 3_645 ?
C11 N1 Cd1 O4 -171.0(3) . . . 3_645 ?
C9 N1 Cd1 O4 -2.3(4) . . . 3_645 ?
C11 N1 Cd1 C8 -147.3(3) . . . 3_645 ?
C9 N1 Cd1 C8 21.4(4) . . . 3_645 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1011658'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C66 H48 Cd2 N8 O12'
_chemical_formula_sum            'C66 H48 Cd2 N8 O12'
_chemical_formula_weight         1369.92

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           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   11.6078(14)
_cell_length_b                   12.2950(14)
_cell_length_c                   20.705(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.496(2)
_cell_angle_gamma                90.00
_cell_volume                     2895.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7329
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       bolock
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21249
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.54
_reflns_number_total             7329
_reflns_number_gt                5274
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7329
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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 0.6573(3) -0.1511(2) 0.61682(14) 0.0415(6) Uani 1 1 d . . .
C2 C 0.6109(3) -0.2541(2) 0.58153(13) 0.0390(6) Uani 1 1 d . . .
C3 C 0.4945(3) -0.2618(3) 0.54843(16) 0.0488(7) Uani 1 1 d . . .
H3 H 0.4449 -0.2020 0.5469 0.059 Uiso 1 1 calc R . .
C4 C 0.4519(3) -0.3578(3) 0.51783(16) 0.0506(8) Uani 1 1 d . . .
H4 H 0.3732 -0.3617 0.4971 0.061 Uiso 1 1 calc R . .
C5 C 0.5228(3) -0.4485(2) 0.51705(14) 0.0400(6) Uani 1 1 d . . .
C6 C 0.6406(3) -0.4376(3) 0.5478(2) 0.0693(11) Uani 1 1 d . . .
H6 H 0.6921 -0.4952 0.5466 0.083 Uiso 1 1 calc R . .
C7 C 0.6822(3) -0.3426(3) 0.57988(19) 0.0656(10) Uani 1 1 d . . .
H7 H 0.7608 -0.3386 0.6009 0.079 Uiso 1 1 calc R . .
C8 C 0.8079(3) 0.2229(3) 0.62755(16) 0.0536(8) Uani 1 1 d . . .
C9 C 0.8634(3) 0.3069(2) 0.59018(15) 0.0460(7) Uani 1 1 d . . .
C10 C 0.8732(4) 0.2897(3) 0.52625(17) 0.0810(14) Uani 1 1 d . . .
H10 H 0.8443 0.2253 0.5057 0.097 Uiso 1 1 calc R . .
C11 C 0.9240(4) 0.3641(3) 0.49147(16) 0.0827(15) Uani 1 1 d . . .
H11 H 0.9275 0.3490 0.4479 0.099 Uiso 1 1 calc R . .
C12 C 0.9701(3) 0.4604(2) 0.51893(15) 0.0439(7) Uani 1 1 d . . .
C13 C 0.9590(3) 0.4791(3) 0.58313(18) 0.0553(8) Uani 1 1 d . . .
H13 H 0.9881 0.5436 0.6036 0.066 Uiso 1 1 calc R . .
C14 C 0.9059(3) 0.4044(3) 0.61814(17) 0.0567(8) Uani 1 1 d . . .
H14 H 0.8989 0.4203 0.6611 0.068 Uiso 1 1 calc R . .
C15 C 0.5605(2) 0.1667(2) 0.76816(13) 0.0404(6) Uani 1 1 d . . .
H15 H 0.6188 0.2156 0.7870 0.048 Uiso 1 1 calc R . .
C16 C 0.4706(3) 0.0325(3) 0.71380(17) 0.0606(9) Uani 1 1 d . . .
H16 H 0.4561 -0.0290 0.6873 0.073 Uiso 1 1 calc R . .
C17 C 0.3902(3) 0.0843(3) 0.74084(17) 0.0632(10) Uani 1 1 d . . .
H17 H 0.3116 0.0652 0.7371 0.076 Uiso 1 1 calc R . .
C18 C 0.3944(3) 0.2496(3) 0.81214(13) 0.0432(7) Uani 1 1 d . . .
C19 C 0.2745(3) 0.2472(3) 0.80829(16) 0.0553(8) Uani 1 1 d . . .
H19 H 0.2283 0.1994 0.7793 0.066 Uiso 1 1 calc R . .
C20 C 0.2229(3) 0.3152(3) 0.84712(16) 0.0548(8) Uani 1 1 d . . .
H20 H 0.1423 0.3109 0.8453 0.066 Uiso 1 1 calc R . .
C21 C 0.2891(3) 0.3896(3) 0.88874(14) 0.0482(7) Uani 1 1 d . . .
C22 C 0.4076(3) 0.3976(3) 0.88931(18) 0.0677(10) Uani 1 1 d . . .
H22 H 0.4524 0.4508 0.9146 0.081 Uiso 1 1 calc R . .
C23 C 0.4609(3) 0.3255(3) 0.85174(18) 0.0651(10) Uani 1 1 d . . .
H23 H 0.5416 0.3290 0.8536 0.078 Uiso 1 1 calc R . .
C24 C 0.2900(4) 0.5158(3) 0.97704(18) 0.0664(10) Uani 1 1 d . . .
H24A H 0.2388 0.5362 1.0068 0.080 Uiso 1 1 calc R . .
H24B H 0.3554 0.4751 1.0021 0.080 Uiso 1 1 calc R . .
C25 C 0.2526(3) 0.6878(3) 0.92270(16) 0.0547(8) Uani 1 1 d . . .
C26 C 0.2997(3) 0.7744(3) 0.89523(19) 0.0687(10) Uani 1 1 d . . .
H26 H 0.3805 0.7781 0.8976 0.082 Uiso 1 1 calc R . .
C27 C 0.2284(3) 0.8557(3) 0.86419(18) 0.0663(10) Uani 1 1 d . . .
H27 H 0.2609 0.9133 0.8449 0.080 Uiso 1 1 calc R . .
C28 C 0.1076(3) 0.8523(3) 0.86154(14) 0.0499(7) Uani 1 1 d . . .
C29 C 0.0603(3) 0.7659(3) 0.88885(15) 0.0515(8) Uani 1 1 d . . .
H29 H -0.0203 0.7629 0.8870 0.062 Uiso 1 1 calc R . .
C30 C 0.1324(3) 0.6822(3) 0.91947(16) 0.0548(8) Uani 1 1 d . . .
H30 H 0.1000 0.6232 0.9376 0.066 Uiso 1 1 calc R . .
C31 C 0.0647(4) 1.0444(3) 0.8239(2) 0.0746(12) Uani 1 1 d . . .
H31 H 0.1350 1.0769 0.8442 0.089 Uiso 1 1 calc R . .
C32 C -0.0261(4) 1.0930(3) 0.78450(19) 0.0720(11) Uani 1 1 d . . .
H32 H -0.0284 1.1660 0.7725 0.086 Uiso 1 1 calc R . .
C33 C -0.0761(3) 0.9280(3) 0.79320(15) 0.0494(7) Uani 1 1 d . . .
H33 H -0.1197 0.8640 0.7895 0.059 Uiso 1 1 calc R . .
N1 N 0.5778(2) 0.0837(2) 0.73097(12) 0.0454(6) Uani 1 1 d . . .
N2 N 0.4473(2) 0.1721(2) 0.77563(11) 0.0433(6) Uani 1 1 d . . .
N3 N 0.0340(2) 0.9371(2) 0.82871(13) 0.0516(7) Uani 1 1 d . . .
N4 N -0.1150(3) 1.0200(2) 0.76437(14) 0.0535(7) Uani 1 1 d . . .
O1 O 0.7573(2) -0.14871(18) 0.65197(12) 0.0586(6) Uani 1 1 d . . .
O2 O 0.5929(2) -0.0682(2) 0.60945(14) 0.0708(8) Uani 1 1 d . . .
O3 O 0.7960(3) 0.1293(2) 0.60337(13) 0.0954(11) Uani 1 1 d . . .
O4 O 0.7798(3) 0.2458(2) 0.68035(14) 0.0800(8) Uani 1 1 d . . .
O5 O 0.2275(2) 0.44895(19) 0.92703(12) 0.0587(6) Uani 1 1 d . . .
O6 O 0.3329(2) 0.6102(2) 0.95232(12) 0.0677(7) Uani 1 1 d . . .
Cd1 Cd 0.72829(2) 0.039354(17) 0.681433(10) 0.04294(9) 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
C1 O1 1.242(3) . ?
C1 O2 1.255(4) . ?
C1 C2 1.507(4) . ?
C1 Cd1 2.741(3) . ?
C2 C7 1.372(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(4) . ?
C5 C5 1.494(5) 3_646 ?
C6 C7 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.234(4) . ?
C8 O3 1.251(4) . ?
C8 C9 1.509(4) . ?
C8 Cd1 2.757(3) . ?
C9 C10 1.367(5) . ?
C9 C14 1.379(5) . ?
C10 C11 1.368(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 C12 1.504(6) 3_766 ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N1 1.318(4) . ?
C15 N2 1.355(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.341(5) . ?
C16 N1 1.376(4) . ?
C16 H16 0.9300 . ?
C17 N2 1.391(4) . ?
C17 H17 0.9300 . ?
C18 C23 1.373(4) . ?
C18 C19 1.378(4) . ?
C18 N2 1.429(4) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(4) . ?
C21 O5 1.378(4) . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O6 1.399(5) . ?
C24 O5 1.406(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.371(5) . ?
C25 C30 1.385(5) . ?
C25 O6 1.389(4) . ?
C26 C27 1.373(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(4) . ?
C28 N3 1.430(4) . ?
C29 C30 1.396(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.338(5) . ?
C31 N3 1.375(4) . ?
C31 H31 0.9300 . ?
C32 N4 1.369(4) . ?
C32 H32 0.9300 . ?
C33 N4 1.316(4) . ?
C33 N3 1.347(4) . ?
C33 H33 0.9300 . ?
N1 Cd1 2.262(3) . ?
N4 Cd1 2.252(3) 1_465 ?
O1 Cd1 2.432(2) . ?
O2 Cd1 2.347(2) . ?
O3 Cd1 2.227(3) . ?
O4 Cd1 2.608(3) . ?
Cd1 N4 2.252(3) 1_645 ?

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
O1 C1 O2 121.1(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 Cd1 62.51(16) . . ?
O2 C1 Cd1 58.64(16) . . ?
C2 C1 Cd1 176.6(2) . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 122.2(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C5 122.1(3) . 3_646 ?
C6 C5 C5 121.3(3) . 3_646 ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 C7 C6 121.8(3) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O4 C8 O3 122.4(3) . . ?
O4 C8 C9 120.9(3) . . ?
O3 C8 C9 116.6(3) . . ?
O4 C8 Cd1 70.05(19) . . ?
O3 C8 Cd1 52.43(17) . . ?
C9 C8 Cd1 168.3(3) . . ?
C10 C9 C14 116.6(3) . . ?
C10 C9 C8 121.1(3) . . ?
C14 C9 C8 122.2(3) . . ?
C9 C10 C11 122.3(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 122.1(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 116.0(3) . . ?
C11 C12 C12 121.6(4) . 3_766 ?
C13 C12 C12 122.4(3) . 3_766 ?
C12 C13 C14 122.0(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 121.0(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N1 C15 N2 111.6(3) . . ?
N1 C15 H15 124.2 . . ?
N2 C15 H15 124.2 . . ?
C17 C16 N1 110.1(3) . . ?
C17 C16 H16 125.0 . . ?
N1 C16 H16 125.0 . . ?
C16 C17 N2 106.6(3) . . ?
C16 C17 H17 126.7 . . ?
N2 C17 H17 126.7 . . ?
C23 C18 C19 119.3(3) . . ?
C23 C18 N2 121.3(3) . . ?
C19 C18 N2 119.4(3) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 O5 126.1(3) . . ?
C22 C21 C20 118.9(3) . . ?
O5 C21 C20 114.9(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O6 C24 O5 112.6(3) . . ?
O6 C24 H24A 109.1 . . ?
O5 C24 H24A 109.1 . . ?
O6 C24 H24B 109.1 . . ?
O5 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 120.0(4) . . ?
C26 C25 O6 115.3(3) . . ?
C30 C25 O6 124.6(3) . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 N3 120.8(3) . . ?
C27 C28 N3 119.8(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 N3 106.8(3) . . ?
C32 C31 H31 126.6 . . ?
N3 C31 H31 126.6 . . ?
C31 C32 N4 110.3(3) . . ?
C31 C32 H32 124.9 . . ?
N4 C32 H32 124.9 . . ?
N4 C33 N3 112.3(3) . . ?
N4 C33 H33 123.9 . . ?
N3 C33 H33 123.9 . . ?
C15 N1 C16 105.7(3) . . ?
C15 N1 Cd1 132.3(2) . . ?
C16 N1 Cd1 120.8(2) . . ?
C15 N2 C17 106.0(3) . . ?
C15 N2 C18 128.4(2) . . ?
C17 N2 C18 125.5(3) . . ?
C33 N3 C31 105.7(3) . . ?
C33 N3 C28 127.7(3) . . ?
C31 N3 C28 126.5(3) . . ?
C33 N4 C32 104.9(3) . . ?
C33 N4 Cd1 126.1(2) . 1_465 ?
C32 N4 Cd1 127.5(2) . 1_465 ?
C1 O1 Cd1 90.56(18) . . ?
C1 O2 Cd1 94.19(19) . . ?
C8 O3 Cd1 101.1(2) . . ?
C8 O4 Cd1 83.5(2) . . ?
C21 O5 C24 118.9(3) . . ?
C25 O6 C24 118.3(3) . . ?
O3 Cd1 N4 104.93(12) . 1_645 ?
O3 Cd1 N1 128.71(12) . . ?
N4 Cd1 N1 105.03(10) 1_645 . ?
O3 Cd1 O2 96.18(11) . . ?
N4 Cd1 O2 139.63(9) 1_645 . ?
N1 Cd1 O2 86.78(9) . . ?
O3 Cd1 O1 101.75(10) . . ?
N4 Cd1 O1 87.68(8) 1_645 . ?
N1 Cd1 O1 120.08(9) . . ?
O2 Cd1 O1 54.10(8) . . ?
O3 Cd1 O4 52.83(9) . . ?
N4 Cd1 O4 87.58(10) 1_645 . ?
N1 Cd1 O4 88.18(9) . . ?
O2 Cd1 O4 131.95(10) . . ?
O1 Cd1 O4 151.59(9) . . ?
O3 Cd1 C1 100.69(9) . . ?
N4 Cd1 C1 113.61(9) 1_645 . ?
N1 Cd1 C1 104.07(9) . . ?
O2 Cd1 C1 27.18(8) . . ?
O1 Cd1 C1 26.93(8) . . ?
O4 Cd1 C1 150.95(9) . . ?
O3 Cd1 C8 26.43(10) . . ?
N4 Cd1 C8 96.31(10) 1_645 . ?
N1 Cd1 C8 109.73(10) . . ?
O2 Cd1 C8 116.13(10) . . ?
O1 Cd1 C8 127.03(10) . . ?
O4 Cd1 C8 26.41(9) . . ?
C1 Cd1 C8 126.45(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -8.9(5) . . . . ?
O2 C1 C2 C7 170.7(3) . . . . ?
Cd1 C1 C2 C7 -159(3) . . . . ?
O1 C1 C2 C3 172.3(3) . . . . ?
O2 C1 C2 C3 -8.2(4) . . . . ?
Cd1 C1 C2 C3 23(4) . . . . ?
C7 C2 C3 C4 3.1(5) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C5 -178.9(4) . . . 3_646 ?
C4 C5 C6 C7 3.0(6) . . . . ?
C5 C5 C6 C7 -179.3(4) 3_646 . . . ?
C3 C2 C7 C6 -1.3(6) . . . . ?
C1 C2 C7 C6 179.9(4) . . . . ?
C5 C6 C7 C2 -1.8(7) . . . . ?
O4 C8 C9 C10 -166.7(4) . . . . ?
O3 C8 C9 C10 15.5(5) . . . . ?
Cd1 C8 C9 C10 35.8(13) . . . . ?
O4 C8 C9 C14 12.9(5) . . . . ?
O3 C8 C9 C14 -164.8(3) . . . . ?
Cd1 C8 C9 C14 -144.6(10) . . . . ?
C14 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C11 -179.4(4) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
C10 C11 C12 C13 -1.8(6) . . . . ?
C10 C11 C12 C12 177.6(5) . . . 3_766 ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C12 C13 C14 -178.5(4) 3_766 . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
C8 C9 C14 C13 178.4(3) . . . . ?
C12 C13 C14 C9 1.1(6) . . . . ?
N1 C16 C17 N2 0.8(4) . . . . ?
C23 C18 C19 C20 -4.4(5) . . . . ?
N2 C18 C19 C20 174.7(3) . . . . ?
C18 C19 C20 C21 2.4(5) . . . . ?
C19 C20 C21 C22 2.2(5) . . . . ?
C19 C20 C21 O5 -177.1(3) . . . . ?
O5 C21 C22 C23 174.5(3) . . . . ?
C20 C21 C22 C23 -4.7(6) . . . . ?
C19 C18 C23 C22 1.8(5) . . . . ?
N2 C18 C23 C22 -177.2(3) . . . . ?
C21 C22 C23 C18 2.7(6) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
O6 C25 C26 C27 179.5(3) . . . . ?
C25 C26 C27 C28 1.4(6) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C26 C27 C28 N3 -179.6(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
N3 C28 C29 C30 178.5(3) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
O6 C25 C30 C29 179.4(3) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
N3 C31 C32 N4 0.7(5) . . . . ?
N2 C15 N1 C16 -0.3(3) . . . . ?
N2 C15 N1 Cd1 166.93(19) . . . . ?
C17 C16 N1 C15 -0.3(4) . . . . ?
C17 C16 N1 Cd1 -169.4(3) . . . . ?
N1 C15 N2 C17 0.8(3) . . . . ?
N1 C15 N2 C18 179.9(3) . . . . ?
C16 C17 N2 C15 -1.0(4) . . . . ?
C16 C17 N2 C18 179.9(3) . . . . ?
C23 C18 N2 C15 -7.3(5) . . . . ?
C19 C18 N2 C15 173.7(3) . . . . ?
C23 C18 N2 C17 171.6(3) . . . . ?
C19 C18 N2 C17 -7.4(4) . . . . ?
N4 C33 N3 C31 2.6(4) . . . . ?
N4 C33 N3 C28 -174.0(3) . . . . ?
C32 C31 N3 C33 -1.9(4) . . . . ?
C32 C31 N3 C28 174.7(3) . . . . ?
C29 C28 N3 C33 -33.6(5) . . . . ?
C27 C28 N3 C33 144.5(3) . . . . ?
C29 C28 N3 C31 150.5(4) . . . . ?
C27 C28 N3 C31 -31.4(5) . . . . ?
N3 C33 N4 C32 -2.2(4) . . . . ?
N3 C33 N4 Cd1 164.1(2) . . . 1_465 ?
C31 C32 N4 C33 0.9(5) . . . . ?
C31 C32 N4 Cd1 -165.2(3) . . . 1_465 ?
O2 C1 O1 Cd1 2.4(3) . . . . ?
C2 C1 O1 Cd1 -178.1(2) . . . . ?
O1 C1 O2 Cd1 -2.5(3) . . . . ?
C2 C1 O2 Cd1 178.0(2) . . . . ?
O4 C8 O3 Cd1 -2.8(4) . . . . ?
C9 C8 O3 Cd1 174.9(2) . . . . ?
O3 C8 O4 Cd1 2.4(4) . . . . ?
C9 C8 O4 Cd1 -175.2(3) . . . . ?
C22 C21 O5 C24 -7.7(5) . . . . ?
C20 C21 O5 C24 171.5(3) . . . . ?
O6 C24 O5 C21 74.2(4) . . . . ?
C26 C25 O6 C24 -175.4(3) . . . . ?
C30 C25 O6 C24 4.4(5) . . . . ?
O5 C24 O6 C25 67.7(4) . . . . ?
C8 O3 Cd1 N4 -73.7(3) . . . 1_645 ?
C8 O3 Cd1 N1 50.2(3) . . . . ?
C8 O3 Cd1 O2 141.0(3) . . . . ?
C8 O3 Cd1 O1 -164.4(2) . . . . ?
C8 O3 Cd1 O4 1.4(2) . . . . ?
C8 O3 Cd1 C1 168.1(2) . . . . ?
C15 N1 Cd1 O3 -62.7(3) . . . . ?
C16 N1 Cd1 O3 103.0(3) . . . . ?
C15 N1 Cd1 N4 61.2(3) . . . 1_645 ?
C16 N1 Cd1 N4 -133.1(2) . . . 1_645 ?
C15 N1 Cd1 O2 -158.0(3) . . . . ?
C16 N1 Cd1 O2 7.7(3) . . . . ?
C15 N1 Cd1 O1 157.3(2) . . . . ?
C16 N1 Cd1 O1 -37.0(3) . . . . ?
C15 N1 Cd1 O4 -25.8(3) . . . . ?
C16 N1 Cd1 O4 139.9(3) . . . . ?
C15 N1 Cd1 C1 -179.2(3) . . . . ?
C16 N1 Cd1 C1 -13.5(3) . . . . ?
C15 N1 Cd1 C8 -41.4(3) . . . . ?
C16 N1 Cd1 C8 124.3(2) . . . . ?
C1 O2 Cd1 O3 101.4(2) . . . . ?
C1 O2 Cd1 N4 -20.4(3) . . . 1_645 ?
C1 O2 Cd1 N1 -130.0(2) . . . . ?
C1 O2 Cd1 O1 1.34(18) . . . . ?
C1 O2 Cd1 O4 145.37(18) . . . . ?
C1 O2 Cd1 C8 119.6(2) . . . . ?
C1 O1 Cd1 O3 -90.5(2) . . . . ?
C1 O1 Cd1 N4 164.73(19) . . . 1_645 ?
C1 O1 Cd1 N1 58.7(2) . . . . ?
C1 O1 Cd1 O2 -1.35(18) . . . . ?
C1 O1 Cd1 O4 -114.7(2) . . . . ?
C1 O1 Cd1 C8 -99.10(19) . . . . ?
C8 O4 Cd1 O3 -1.4(2) . . . . ?
C8 O4 Cd1 N4 109.4(2) . . . 1_645 ?
C8 O4 Cd1 N1 -145.4(2) . . . . ?
C8 O4 Cd1 O2 -61.4(3) . . . . ?
C8 O4 Cd1 O1 28.8(3) . . . . ?
C8 O4 Cd1 C1 -29.1(3) . . . . ?
O1 C1 Cd1 O3 94.9(2) . . . . ?
O2 C1 Cd1 O3 -82.7(2) . . . . ?
C2 C1 Cd1 O3 -114(3) . . . . ?
O1 C1 Cd1 N4 -16.7(2) . . . 1_645 ?
O2 C1 Cd1 N4 165.7(2) . . . 1_645 ?
C2 C1 Cd1 N4 134(3) . . . 1_645 ?
O1 C1 Cd1 N1 -130.35(19) . . . . ?
O2 C1 Cd1 N1 52.1(2) . . . . ?
C2 C1 Cd1 N1 20(3) . . . . ?
O1 C1 Cd1 O2 177.6(3) . . . . ?
C2 C1 Cd1 O2 -32(3) . . . . ?
O2 C1 Cd1 O1 -177.6(3) . . . . ?
C2 C1 Cd1 O1 151(3) . . . . ?
O1 C1 Cd1 O4 117.1(2) . . . . ?
O2 C1 Cd1 O4 -60.5(3) . . . . ?
C2 C1 Cd1 O4 -92(3) . . . . ?
O1 C1 Cd1 C8 101.5(2) . . . . ?
O2 C1 Cd1 C8 -76.1(2) . . . . ?
C2 C1 Cd1 C8 -108(3) . . . . ?
O4 C8 Cd1 O3 177.5(4) . . . . ?
C9 C8 Cd1 O3 -23.0(10) . . . . ?
O4 C8 Cd1 N4 -71.4(2) . . . 1_645 ?
O3 C8 Cd1 N4 111.1(3) . . . 1_645 ?
C9 C8 Cd1 N4 88.1(11) . . . 1_645 ?
O4 C8 Cd1 N1 37.0(2) . . . . ?
O3 C8 Cd1 N1 -140.5(3) . . . . ?
C9 C8 Cd1 N1 -163.4(11) . . . . ?
O4 C8 Cd1 O2 133.3(2) . . . . ?
O3 C8 Cd1 O2 -44.2(3) . . . . ?
C9 C8 Cd1 O2 -67.1(11) . . . . ?
O4 C8 Cd1 O1 -163.3(2) . . . . ?
O3 C8 Cd1 O1 19.2(3) . . . . ?
C9 C8 Cd1 O1 -3.7(11) . . . . ?
O3 C8 Cd1 O4 -177.5(4) . . . . ?
C9 C8 Cd1 O4 159.6(12) . . . . ?
O4 C8 Cd1 C1 162.9(2) . . . . ?
O3 C8 Cd1 C1 -14.6(3) . . . . ?
C9 C8 Cd1 C1 -37.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.54
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 1011659'
