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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_100

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2799(17)
_cell_length_b                   12.1045(14)
_cell_length_c                   12.4903(21)
_cell_angle_alpha                75.549(2)
_cell_angle_beta                 76.872(2)
_cell_angle_gamma                88.226(2)
_cell_volume                     1465.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    944
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      26.10

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec I\mS microsource'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12840
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.10
_reflns_number_total             5762
_reflns_number_gt                5393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0396P)²+0.3796P] 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         5762
_refine_ls_number_parameters     440
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.042
_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
Cd1 Cd 0.604005(13) 0.982690(11) 0.627945(11) 0.01116(6) Uani 1 1 d . . .
O1 O 0.43352(14) 1.10308(12) 0.65103(13) 0.0163(3) Uani 1 1 d . . .
O2 O 0.35727(15) 0.98085(12) 0.57171(12) 0.0147(3) Uani 1 1 d . . .
O3 O -0.15202(15) 0.96260(12) 0.64355(13) 0.0178(3) Uani 1 1 d . . .
O4 O -0.24499(14) 1.12978(12) 0.60035(13) 0.0159(3) Uani 1 1 d . . .
O5 O -0.02739(16) 1.45970(14) 0.67970(17) 0.0314(4) Uani 1 1 d . . .
O6 O 0.19334(15) 1.47764(12) 0.60408(14) 0.0209(3) Uani 1 1 d . . .
H6A H 0.1805 1.5462 0.6054 0.025 Uiso 1 1 calc R . .
O7 O 1.1155(4) -0.0810(3) 0.8630(3) 0.0399(9) Uani 0.50 1 d P . .
N1 N 0.60026(17) 0.79138(14) 0.63327(14) 0.0139(4) Uani 1 1 d . . .
N2 N 0.44517(19) 0.07916(15) 1.16998(16) 0.0183(4) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0353(8) Uani 1 2 d S . .
C1 C 0.3437(2) 1.06693(16) 0.61369(17) 0.0128(4) Uani 1 1 d . . .
C2 C 0.2145(2) 1.12900(17) 0.62020(17) 0.0127(4) Uani 1 1 d . . .
C3 C 0.1000(2) 1.07375(17) 0.61556(17) 0.0138(4) Uani 1 1 d . . .
H3 H 0.1043 0.9977 0.6075 0.017 Uiso 1 1 calc R . .
C4 C -0.0208(2) 1.12965(17) 0.62274(18) 0.0146(4) Uani 1 1 d . . .
C5 C -0.1467(2) 1.06954(17) 0.62197(18) 0.0145(4) Uani 1 1 d . . .
C6 C -0.0259(2) 1.24173(17) 0.63249(18) 0.0160(4) Uani 1 1 d . . .
H6 H -0.1082 1.2802 0.6373 0.019 Uiso 1 1 calc R . .
C7 C 0.0896(2) 1.29802(17) 0.63517(18) 0.0153(4) Uani 1 1 d . . .
C8 C 0.0784(2) 1.41954(18) 0.6425(2) 0.0190(5) Uani 1 1 d . . .
C9 C 0.2094(2) 1.24135(17) 0.63027(17) 0.0142(4) Uani 1 1 d . . .
H9 H 0.2876 1.2789 0.6338 0.017 Uiso 1 1 calc R . .
C10 C 0.4936(2) 0.73762(18) 0.62250(18) 0.0171(4) Uani 1 1 d . . .
H10 H 0.4171 0.7807 0.6105 0.021 Uiso 1 1 calc R . .
C11 C 0.4902(2) 0.62212(17) 0.62816(19) 0.0181(5) Uani 1 1 d . . .
H11 H 0.4126 0.5877 0.6197 0.022 Uiso 1 1 calc R . .
C12 C 0.5997(2) 0.55655(17) 0.64617(18) 0.0157(4) Uani 1 1 d . . .
C13 C 0.7114(2) 0.61215(18) 0.65658(18) 0.0175(4) Uani 1 1 d . . .
H13 H 0.7890 0.5707 0.6686 0.021 Uiso 1 1 calc R . .
C14 C 0.7082(2) 0.72783(17) 0.64926(18) 0.0165(4) Uani 1 1 d . . .
H14 H 0.7853 0.7646 0.6557 0.020 Uiso 1 1 calc R . .
C15 C 0.5963(2) 0.42900(17) 0.66210(18) 0.0184(5) Uani 1 1 d . . .
H15A H 0.6842 0.4044 0.6251 0.022 Uiso 1 1 calc R . .
H15B H 0.5280 0.4077 0.6257 0.022 Uiso 1 1 calc R . .
C16 C 0.5634(3) 0.36857(17) 0.78826(19) 0.0214(5) Uani 1 1 d . . .
H16A H 0.4766 0.3952 0.8248 0.026 Uiso 1 1 calc R . .
H16B H 0.6325 0.3900 0.8238 0.026 Uiso 1 1 calc R . .
C17 C 0.5561(2) 0.23838(17) 0.81038(18) 0.0206(5) Uani 1 1 d . . .
H17A H 0.4894 0.2167 0.7728 0.025 Uiso 1 1 calc R . .
H17B H 0.6440 0.2110 0.7769 0.025 Uiso 1 1 calc R . .
C18 C 0.5183(2) 0.18169(17) 0.93530(18) 0.0190(5) Uani 1 1 d . . .
C19 C 0.3904(3) 0.19043(19) 0.9988(2) 0.0248(5) Uani 1 1 d . . .
H19 H 0.3250 0.2318 0.9633 0.030 Uiso 1 1 calc R . .
C20 C 0.3585(2) 0.13862(19) 1.1140(2) 0.0247(5) Uani 1 1 d . . .
H20 H 0.2702 0.1457 1.1555 0.030 Uiso 1 1 calc R . .
C21 C 0.5685(2) 0.07091(19) 1.10849(19) 0.0205(5) Uani 1 1 d . . .
H21 H 0.6319 0.0288 1.1460 0.025 Uiso 1 1 calc R . .
C22 C 0.6084(2) 0.12035(18) 0.99343(19) 0.0209(5) Uani 1 1 d . . .
H22 H 0.6975 0.1124 0.9541 0.025 Uiso 1 1 calc R . .
C23 C 1.0840(8) 0.0028(6) 0.9040(5) 0.0541(18) Uani 0.50 1 d P . .
C24 C 0.9741(7) 0.0902(5) 1.0565(6) 0.0499(17) Uani 0.50 1 d P . .
C25 C 0.9273(7) -0.1120(5) 1.0719(5) 0.0439(15) Uani 0.50 1 d P . .
O8A O 0.1144(4) 0.3406(3) 1.0622(3) 0.0363(12) Uani 0.495(5) 1 d P A 1
N4A N 0.1629(8) 0.5263(7) 0.9865(7) 0.0342(17) Uani 0.495(5) 1 d P A 1
C26A C 0.1302(8) 0.4364(5) 1.0717(5) 0.0310(13) Uani 0.495(5) 1 d P A 1
H26A H 0.1178 0.4468 1.1462 0.037 Uiso 0.495(5) 1 calc PR A 1
C27A C 0.1784(10) 0.5192(8) 0.8708(8) 0.054(2) Uani 0.495(5) 1 d P A 1
H27A H 0.1464 0.4440 0.8701 0.080 Uiso 0.495(5) 1 calc PR A 1
H27B H 0.2730 0.5302 0.8318 0.080 Uiso 0.495(5) 1 calc PR A 1
H27C H 0.1264 0.5786 0.8318 0.080 Uiso 0.495(5) 1 calc PR A 1
C28A C 0.1724(9) 0.6404(5) 1.0049(8) 0.059(2) Uani 0.495(5) 1 d P A 1
H28A H 0.1495 0.6356 1.0865 0.088 Uiso 0.495(5) 1 calc PR A 1
H28B H 0.1102 0.6906 0.9680 0.088 Uiso 0.495(5) 1 calc PR A 1
H28C H 0.2638 0.6714 0.9724 0.088 Uiso 0.495(5) 1 calc PR A 1
O8B O 0.1568(6) 0.3656(4) 0.8882(4) 0.0594(16) Uani 0.505(5) 1 d P A 2
N4B N 0.2087(8) 0.5164(7) 0.9500(6) 0.0276(14) Uani 0.505(5) 1 d P A 2
C26B C 0.1809(8) 0.4675(6) 0.8727(6) 0.044(2) Uani 0.505(5) 1 d P A 2
H26B H 0.1797 0.5156 0.8001 0.053 Uiso 0.505(5) 1 calc PR A 2
H1W1 H 0.1277 1.7222 0.6465 0.042(9) Uiso 1 1 d RD . .
H2W1 H 0.2069 1.7410 0.5338 0.049(10) Uiso 1 1 d RD . .
H1W2 H -0.0429 0.8470 0.7062 0.031(7) Uiso 1 1 d RD . .
H2W2 H -0.0329 0.7519 0.7907 0.028 Uiso 1 1 d RD . .
C27B C 0.2113(9) 0.4492(5) 1.0629(5) 0.0376(15) Uani 0.505(5) 1 d P A 2
H27D H 0.1643 0.3759 1.0773 0.056 Uiso 0.505(5) 1 calc PR A 2
H27E H 0.1673 0.4904 1.1189 0.056 Uiso 0.505(5) 1 calc PR A 2
H27F H 0.3042 0.4357 1.0688 0.056 Uiso 0.505(5) 1 calc PR A 2
C28B C 0.2394(8) 0.6363(5) 0.9249(6) 0.0511(18) Uani 0.505(5) 1 d P A 2
H28D H 0.2264 0.6734 0.8490 0.077 Uiso 0.505(5) 1 calc PR A 2
H28E H 0.3326 0.6475 0.9274 0.077 Uiso 0.505(5) 1 calc PR A 2
H28F H 0.1803 0.6698 0.9811 0.077 Uiso 0.505(5) 1 calc PR A 2
O1W O 0.18443(16) 1.69190(12) 0.59699(14) 0.0227(4) Uani 1 1 d D . .
O2W O 0.00727(17) 0.79195(14) 0.73805(16) 0.0319(4) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2583(15) . ?
Cd1 N1 2.3013(17) . ?
Cd1 O4 2.3066(14) 1_655 ?
Cd1 O2 2.3628(15) 2_676 ?
Cd1 N2 2.3848(19) 2_667 ?
Cd1 O3 2.5589(16) 1_655 ?
O1 C1 1.258(2) . ?
O2 C1 1.269(2) . ?
O2 Cd1 2.3627(15) 2_676 ?
O3 C5 1.255(3) . ?
O3 Cd1 2.5589(16) 1_455 ?
O4 C5 1.267(3) . ?
O4 Cd1 2.3066(14) 1_455 ?
O5 C8 1.219(3) . ?
O6 C8 1.321(3) . ?
O7 C24 1.184(7) 2_757 ?
O7 C23 1.248(7) . ?
N1 C10 1.341(3) . ?
N1 C14 1.354(3) . ?
N2 C20 1.339(3) . ?
N2 C21 1.340(3) . ?
N2 Cd1 2.3848(19) 2_667 ?
N3 C23 1.303(6) 2_757 ?
N3 C23 1.303(6) . ?
N3 C24 1.429(6) 2_757 ?
N3 C24 1.429(6) . ?
N3 C25 1.535(5) 2_757 ?
N3 C25 1.535(5) . ?
C1 C2 1.502(3) . ?
C2 C3 1.391(3) . ?
C2 C9 1.395(3) . ?
C3 C4 1.391(3) . ?
C4 C6 1.390(3) . ?
C4 C5 1.507(3) . ?
C6 C7 1.398(3) . ?
C7 C9 1.388(3) . ?
C7 C8 1.496(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.395(3) . ?
C12 C15 1.507(3) . ?
C13 C14 1.380(3) . ?
C15 C16 1.526(3) . ?
C16 C17 1.532(3) . ?
C17 C18 1.504(3) . ?
C18 C22 1.389(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.386(3) . ?
C21 C22 1.382(3) . ?
C23 C24 1.224(9) 2_757 ?
C23 C25 1.423(8) 2_757 ?
C24 O7 1.184(7) 2_757 ?
C24 C23 1.224(9) 2_757 ?
C24 C25 1.655(9) 2_757 ?
C25 C23 1.423(8) 2_757 ?
C25 C24 1.655(9) 2_757 ?
O8A C26A 1.214(7) . ?
N4A C26A 1.308(10) . ?
N4A C27A 1.442(11) . ?
N4A C28A 1.466(10) . ?
O8B C26B 1.225(8) . ?
N4B C26B 1.337(9) . ?
N4B C28B 1.435(10) . ?
N4B C27B 1.447(10) . ?

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 Cd1 N1 129.92(6) . . ?
O1 Cd1 O4 90.11(5) . 1_655 ?
N1 Cd1 O4 139.96(6) . 1_655 ?
O1 Cd1 O2 96.84(5) . 2_676 ?
N1 Cd1 O2 87.43(5) . 2_676 ?
O4 Cd1 O2 87.37(5) 1_655 2_676 ?
O1 Cd1 N2 86.10(6) . 2_667 ?
N1 Cd1 N2 85.22(6) . 2_667 ?
O4 Cd1 N2 99.80(6) 1_655 2_667 ?
O2 Cd1 N2 172.27(5) 2_676 2_667 ?
O1 Cd1 O3 140.00(5) . 1_655 ?
N1 Cd1 O3 87.86(5) . 1_655 ?
O4 Cd1 O3 53.63(5) 1_655 1_655 ?
O2 Cd1 O3 97.55(5) 2_676 1_655 ?
N2 Cd1 O3 84.57(6) 2_667 1_655 ?
C1 O1 Cd1 105.35(12) . . ?
C1 O2 Cd1 116.89(12) . 2_676 ?
C5 O3 Cd1 86.40(13) . 1_455 ?
C5 O4 Cd1 97.80(12) . 1_455 ?
C24 O7 C23 60.4(4) 2_757 . ?
C10 N1 C14 117.16(17) . . ?
C10 N1 Cd1 122.79(14) . . ?
C14 N1 Cd1 120.04(13) . . ?
C20 N2 C21 116.5(2) . . ?
C20 N2 Cd1 121.96(15) . 2_667 ?
C21 N2 Cd1 120.81(15) . 2_667 ?
C23 N3 C23 179.998(1) 2_757 . ?
C23 N3 C24 127.0(4) 2_757 2_757 ?
C23 N3 C24 53.0(4) . 2_757 ?
C23 N3 C24 53.0(4) 2_757 . ?
C23 N3 C24 127.0(4) . . ?
C24 N3 C24 180.000(2) 2_757 . ?
C23 N3 C25 120.5(4) 2_757 2_757 ?
C23 N3 C25 59.5(4) . 2_757 ?
C24 N3 C25 112.2(3) 2_757 2_757 ?
C24 N3 C25 67.8(3) . 2_757 ?
C23 N3 C25 59.5(4) 2_757 . ?
C23 N3 C25 120.5(4) . . ?
C24 N3 C25 67.8(3) 2_757 . ?
C24 N3 C25 112.2(3) . . ?
C25 N3 C25 179.999(1) 2_757 . ?
O1 C1 O2 123.15(19) . . ?
O1 C1 C2 117.88(17) . . ?
O2 C1 C2 118.97(18) . . ?
C3 C2 C9 120.26(19) . . ?
C3 C2 C1 119.48(17) . . ?
C9 C2 C1 120.25(18) . . ?
C2 C3 C4 120.17(18) . . ?
C6 C4 C3 119.62(18) . . ?
C6 C4 C5 119.59(19) . . ?
C3 C4 C5 120.78(18) . . ?
O3 C5 O4 122.08(19) . . ?
O3 C5 C4 119.74(19) . . ?
O4 C5 C4 118.18(18) . . ?
C4 C6 C7 120.3(2) . . ?
C9 C7 C6 120.03(19) . . ?
C9 C7 C8 122.24(18) . . ?
C6 C7 C8 117.74(19) . . ?
O5 C8 O6 124.21(19) . . ?
O5 C8 C7 122.42(19) . . ?
O6 C8 C7 113.36(18) . . ?
C7 C9 C2 119.63(18) . . ?
N1 C10 C11 122.8(2) . . ?
C10 C11 C12 120.1(2) . . ?
C11 C12 C13 117.30(19) . . ?
C11 C12 C15 121.81(19) . . ?
C13 C12 C15 120.8(2) . . ?
C14 C13 C12 119.5(2) . . ?
N1 C14 C13 123.08(19) . . ?
C12 C15 C16 110.36(17) . . ?
C15 C16 C17 113.00(17) . . ?
C18 C17 C16 111.66(17) . . ?
C22 C18 C19 116.7(2) . . ?
C22 C18 C17 122.5(2) . . ?
C19 C18 C17 120.8(2) . . ?
C20 C19 C18 119.8(2) . . ?
N2 C20 C19 123.6(2) . . ?
N2 C21 C22 123.5(2) . . ?
C21 C22 C18 120.0(2) . . ?
C24 C23 O7 57.2(5) 2_757 . ?
C24 C23 N3 68.8(4) 2_757 . ?
O7 C23 N3 125.4(6) . . ?
C24 C23 C25 136.6(7) 2_757 2_757 ?
O7 C23 C25 166.1(6) . 2_757 ?
N3 C23 C25 68.4(4) . 2_757 ?
O7 C24 C23 62.4(5) 2_757 2_757 ?
O7 C24 N3 120.1(5) 2_757 . ?
C23 C24 N3 58.2(4) 2_757 . ?
O7 C24 C25 167.1(7) 2_757 2_757 ?
C23 C24 C25 117.1(6) 2_757 2_757 ?
N3 C24 C25 59.2(3) . 2_757 ?
C23 C25 N3 52.1(3) 2_757 . ?
C23 C25 C24 105.0(4) 2_757 2_757 ?
N3 C25 C24 53.1(3) . 2_757 ?
C26A N4A C27A 121.4(7) . . ?
C26A N4A C28A 121.4(7) . . ?
C27A N4A C28A 116.9(7) . . ?
O8A C26A N4A 124.6(6) . . ?
C26B N4B C28B 122.0(7) . . ?
C26B N4B C27B 120.8(7) . . ?
C28B N4B C27B 117.2(6) . . ?
O8B C26B N4B 125.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 984355'
#######################################################################
#
#                 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_120

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2807(14)
_cell_length_b                   12.1039(16)
_cell_length_c                   12.5241(16)
_cell_angle_alpha                75.460(2)
_cell_angle_beta                 76.810(2)
_cell_angle_gamma                88.243(2)
_cell_volume                     1468.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    855
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      26.09

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12959
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.09
_reflns_number_total             5793
_reflns_number_gt                5410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0283P)²+1.0098P] 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         5793
_refine_ls_number_parameters     441
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.603541(14) 0.982539(11) 0.627972(12) 0.01246(6) Uani 1 1 d . . .
O1 O 0.43292(15) 1.10294(13) 0.65088(13) 0.0186(3) Uani 1 1 d . . .
O2 O 0.35732(15) 0.98093(12) 0.57152(13) 0.0157(3) Uani 1 1 d . . .
O3 O -0.15246(15) 0.96256(12) 0.64363(14) 0.0197(3) Uani 1 1 d . . .
O4 O -0.24532(14) 1.12969(12) 0.60022(13) 0.0178(3) Uani 1 1 d . . .
O5 O -0.02761(17) 1.45951(15) 0.67899(19) 0.0365(5) Uani 1 1 d . . .
O6 O 0.19301(16) 1.47762(13) 0.60402(15) 0.0230(4) Uani 1 1 d . . .
H6A H 0.1801 1.5465 0.6042 0.028 Uiso 1 1 calc R . .
O7 O 1.1123(5) -0.0833(4) 0.8626(4) 0.0468(11) Uani 0.50 1 d P . .
N1 N 0.60040(18) 0.79095(14) 0.63371(15) 0.0152(4) Uani 1 1 d . . .
N2 N 0.4461(2) 0.07939(15) 1.17035(16) 0.0197(4) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0401(8) Uani 1 2 d S . .
C1 C 0.3435(2) 1.06681(17) 0.61349(17) 0.0139(4) Uani 1 1 d . . .
C2 C 0.2147(2) 1.12893(17) 0.61939(18) 0.0137(4) Uani 1 1 d . . .
C3 C 0.0996(2) 1.07372(17) 0.61499(18) 0.0146(4) Uani 1 1 d . . .
H3 H 0.1037 0.9977 0.6069 0.018 Uiso 1 1 calc R . .
C4 C -0.0216(2) 1.12981(18) 0.62250(18) 0.0155(4) Uani 1 1 d . . .
C5 C -0.1469(2) 1.06967(18) 0.62141(18) 0.0153(4) Uani 1 1 d . . .
C6 C -0.0261(2) 1.24168(18) 0.63217(19) 0.0173(4) Uani 1 1 d . . .
H6 H -0.1084 1.2802 0.6373 0.021 Uiso 1 1 calc R . .
C7 C 0.0891(2) 1.29791(18) 0.63444(19) 0.0168(4) Uani 1 1 d . . .
C8 C 0.0780(2) 1.41963(19) 0.6419(2) 0.0208(5) Uani 1 1 d . . .
C9 C 0.2093(2) 1.24155(17) 0.62924(18) 0.0149(4) Uani 1 1 d . . .
H9 H 0.2875 1.2794 0.6324 0.018 Uiso 1 1 calc R . .
C10 C 0.4933(2) 0.73735(18) 0.62239(19) 0.0193(5) Uani 1 1 d . . .
H10 H 0.4170 0.7805 0.6101 0.023 Uiso 1 1 calc R . .
C11 C 0.4903(2) 0.62190(18) 0.6280(2) 0.0199(5) Uani 1 1 d . . .
H11 H 0.4129 0.5875 0.6191 0.024 Uiso 1 1 calc R . .
C12 C 0.5995(2) 0.55600(18) 0.64654(18) 0.0168(4) Uani 1 1 d . . .
C13 C 0.7110(2) 0.61202(18) 0.65677(19) 0.0188(5) Uani 1 1 d . . .
H13 H 0.7889 0.5709 0.6685 0.023 Uiso 1 1 calc R . .
C14 C 0.7071(2) 0.72737(18) 0.64974(19) 0.0175(5) Uani 1 1 d . . .
H14 H 0.7841 0.7641 0.6566 0.021 Uiso 1 1 calc R . .
C15 C 0.5962(2) 0.42854(18) 0.66261(19) 0.0207(5) Uani 1 1 d . . .
H15A H 0.6841 0.4041 0.6256 0.025 Uiso 1 1 calc R . .
H15B H 0.5279 0.4071 0.6265 0.025 Uiso 1 1 calc R . .
C16 C 0.5637(3) 0.36823(18) 0.7882(2) 0.0240(5) Uani 1 1 d . . .
H16A H 0.4770 0.3950 0.8249 0.029 Uiso 1 1 calc R . .
H16B H 0.6330 0.3896 0.8233 0.029 Uiso 1 1 calc R . .
C17 C 0.5560(3) 0.23794(18) 0.81085(19) 0.0236(5) Uani 1 1 d . . .
H17A H 0.4888 0.2162 0.7738 0.028 Uiso 1 1 calc R . .
H17B H 0.6437 0.2105 0.7771 0.028 Uiso 1 1 calc R . .
C18 C 0.5187(3) 0.18112(18) 0.93580(19) 0.0212(5) Uani 1 1 d . . .
C19 C 0.3911(3) 0.1898(2) 0.9994(2) 0.0282(5) Uani 1 1 d . . .
H19 H 0.3257 0.2310 0.9639 0.034 Uiso 1 1 calc R . .
C20 C 0.3588(3) 0.1388(2) 1.1145(2) 0.0283(6) Uani 1 1 d . . .
H20 H 0.2707 0.1461 1.1560 0.034 Uiso 1 1 calc R . .
C21 C 0.5694(2) 0.07118(19) 1.1086(2) 0.0228(5) Uani 1 1 d . . .
H21 H 0.6331 0.0293 1.1459 0.027 Uiso 1 1 calc R . .
C22 C 0.6089(2) 0.12043(19) 0.9935(2) 0.0232(5) Uani 1 1 d . . .
H22 H 0.6979 0.1126 0.9540 0.028 Uiso 1 1 calc R . .
C23 C 1.0796(9) 0.0022(7) 0.9011(6) 0.070(2) Uani 0.50 1 d P . .
C24 C 0.9743(7) 0.0910(6) 1.0534(7) 0.0533(17) Uani 0.50 1 d P . .
C25 C 0.9271(8) -0.1126(5) 1.0737(6) 0.0517(17) Uani 0.50 1 d P . .
O8A O 0.1148(4) 0.3406(3) 1.0615(3) 0.0410(13) Uani 0.493(5) 1 d P A 1
N4A N 0.1655(9) 0.5262(8) 0.9838(8) 0.0335(17) Uani 0.493(5) 1 d P A 1
C26A C 0.1315(8) 0.4368(6) 1.0699(6) 0.0361(15) Uani 0.493(5) 1 d P A 1
H26A H 0.1192 0.4480 1.1440 0.043 Uiso 0.493(5) 1 calc PR A 1
C27A C 0.1789(12) 0.5178(9) 0.8682(9) 0.063(3) Uani 0.493(5) 1 d P A 1
H27A H 0.2731 0.5292 0.8280 0.095 Uiso 0.493(5) 1 calc PR A 1
H27B H 0.1257 0.5764 0.8298 0.095 Uiso 0.493(5) 1 calc PR A 1
H27C H 0.1471 0.4421 0.8689 0.095 Uiso 0.493(5) 1 calc PR A 1
C28A C 0.1771(10) 0.6400(6) 1.0018(9) 0.070(3) Uani 0.493(5) 1 d P A 1
H28D H 0.1565 0.6349 1.0833 0.105 Uiso 0.493(5) 1 calc PR A 1
H28E H 0.1142 0.6906 0.9665 0.105 Uiso 0.493(5) 1 calc PR A 1
H28F H 0.2685 0.6706 0.9678 0.105 Uiso 0.493(5) 1 calc PR A 1
O8B O 0.1537(6) 0.3631(4) 0.8919(5) 0.0689(19) Uani 0.507(5) 1 d P A 2
N4B N 0.2082(10) 0.5146(9) 0.9499(7) 0.0359(18) Uani 0.507(5) 1 d P A 2
C26B C 0.1795(9) 0.4654(6) 0.8758(7) 0.049(3) Uani 0.507(5) 1 d P A 2
H26B H 0.1785 0.5130 0.8030 0.059 Uiso 0.507(5) 1 calc PR A 2
H1W2 H -0.0435 0.8444 0.7070 0.033(8) Uiso 1 1 d RD . .
H2W1 H 0.2058 1.7412 0.5384 0.039(9) Uiso 1 1 d RD . .
H1W1 H 0.1255 1.7197 0.6461 0.044(9) Uiso 1 1 d RD . .
H2W2 H -0.0287 0.7568 0.7927 0.13(2) Uiso 1 1 d RD . .
C27B C 0.2103(9) 0.4486(6) 1.0642(6) 0.0436(17) Uani 0.507(5) 1 d P A 2
H27D H 0.1650 0.3743 1.0792 0.065 Uiso 0.507(5) 1 calc PR A 2
H27E H 0.1642 0.4900 1.1192 0.065 Uiso 0.507(5) 1 calc PR A 2
H27F H 0.3031 0.4370 1.0710 0.065 Uiso 0.507(5) 1 calc PR A 2
C28B C 0.2413(9) 0.6365(6) 0.9227(7) 0.058(2) Uani 0.507(5) 1 d P A 2
H28A H 0.2343 0.6722 0.8449 0.087 Uiso 0.507(5) 1 calc PR A 2
H28B H 0.3329 0.6470 0.9298 0.087 Uiso 0.507(5) 1 calc PR A 2
H28C H 0.1791 0.6722 0.9752 0.087 Uiso 0.507(5) 1 calc PR A 2
O1W O 0.18435(17) 1.69180(13) 0.59730(15) 0.0253(4) Uani 1 1 d D . .
O2W O 0.00720(19) 0.79166(15) 0.73790(19) 0.0349(4) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2597(15) . ?
Cd1 N1 2.3030(17) . ?
Cd1 O4 2.3065(14) 1_655 ?
Cd1 O2 2.3658(15) 2_676 ?
Cd1 N2 2.3847(19) 2_667 ?
Cd1 O3 2.5598(16) 1_655 ?
O1 C1 1.257(3) . ?
O2 C1 1.268(3) . ?
O2 Cd1 2.3658(15) 2_676 ?
O3 C5 1.256(3) . ?
O3 Cd1 2.5598(16) 1_455 ?
O4 C5 1.266(3) . ?
O4 Cd1 2.3065(14) 1_455 ?
O5 C8 1.215(3) . ?
O6 C8 1.321(3) . ?
O7 C24 1.198(8) 2_757 ?
O7 C23 1.253(9) . ?
N1 C14 1.344(3) . ?
N1 C10 1.347(3) . ?
N2 C21 1.341(3) . ?
N2 C20 1.343(3) . ?
N2 Cd1 2.3847(19) 2_667 ?
N3 C23 1.314(7) 2_757 ?
N3 C23 1.314(7) . ?
N3 C24 1.415(7) 2_757 ?
N3 C24 1.415(7) . ?
N3 C25 1.545(6) 2_757 ?
N3 C25 1.545(6) . ?
C1 C2 1.499(3) . ?
C2 C3 1.395(3) . ?
C2 C9 1.397(3) . ?
C3 C4 1.396(3) . ?
C4 C6 1.388(3) . ?
C4 C5 1.503(3) . ?
C6 C7 1.394(3) . ?
C7 C9 1.390(3) . ?
C7 C8 1.499(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.396(3) . ?
C12 C15 1.505(3) . ?
C13 C14 1.377(3) . ?
C15 C16 1.523(3) . ?
C16 C17 1.532(3) . ?
C17 C18 1.507(3) . ?
C18 C22 1.385(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.385(4) . ?
C21 C22 1.384(3) . ?
C23 C24 1.215(10) 2_757 ?
C23 C25 1.444(10) 2_757 ?
C24 O7 1.198(8) 2_757 ?
C24 C23 1.215(10) 2_757 ?
C24 C25 1.644(10) 2_757 ?
C25 C23 1.444(10) 2_757 ?
C25 C24 1.644(10) 2_757 ?
O8A C26A 1.216(8) . ?
N4A C26A 1.312(12) . ?
N4A C27A 1.452(12) . ?
N4A C28A 1.462(12) . ?
O8B C26B 1.231(9) . ?
N4B C26B 1.311(12) . ?
N4B C27B 1.458(12) . ?
N4B C28B 1.461(12) . ?

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 Cd1 N1 130.08(6) . . ?
O1 Cd1 O4 90.15(5) . 1_655 ?
N1 Cd1 O4 139.77(6) . 1_655 ?
O1 Cd1 O2 96.87(5) . 2_676 ?
N1 Cd1 O2 87.47(6) . 2_676 ?
O4 Cd1 O2 87.37(5) 1_655 2_676 ?
O1 Cd1 N2 86.06(6) . 2_667 ?
N1 Cd1 N2 85.17(6) . 2_667 ?
O4 Cd1 N2 99.82(6) 1_655 2_667 ?
O2 Cd1 N2 172.26(5) 2_676 2_667 ?
O1 Cd1 O3 140.00(5) . 1_655 ?
N1 Cd1 O3 87.70(6) . 1_655 ?
O4 Cd1 O3 53.60(5) 1_655 1_655 ?
O2 Cd1 O3 97.54(5) 2_676 1_655 ?
N2 Cd1 O3 84.59(6) 2_667 1_655 ?
C1 O1 Cd1 105.26(13) . . ?
C1 O2 Cd1 117.05(13) . 2_676 ?
C5 O3 Cd1 86.43(13) . 1_455 ?
C5 O4 Cd1 97.94(12) . 1_455 ?
C24 O7 C23 59.4(5) 2_757 . ?
C14 N1 C10 117.07(18) . . ?
C14 N1 Cd1 120.52(14) . . ?
C10 N1 Cd1 122.41(14) . . ?
C21 N2 C20 116.5(2) . . ?
C21 N2 Cd1 121.04(16) . 2_667 ?
C20 N2 Cd1 121.76(16) . 2_667 ?
C23 N3 C23 179.998(2) 2_757 . ?
C23 N3 C24 127.3(5) 2_757 2_757 ?
C23 N3 C24 52.7(5) . 2_757 ?
C23 N3 C24 52.7(5) 2_757 . ?
C23 N3 C24 127.3(5) . . ?
C24 N3 C24 179.999(2) 2_757 . ?
C23 N3 C25 120.0(4) 2_757 2_757 ?
C23 N3 C25 60.0(4) . 2_757 ?
C24 N3 C25 112.7(4) 2_757 2_757 ?
C24 N3 C25 67.3(4) . 2_757 ?
C23 N3 C25 60.0(4) 2_757 . ?
C23 N3 C25 120.0(4) . . ?
C24 N3 C25 67.3(4) 2_757 . ?
C24 N3 C25 112.7(4) . . ?
C25 N3 C25 179.998(2) 2_757 . ?
O1 C1 O2 123.2(2) . . ?
O1 C1 C2 117.85(18) . . ?
O2 C1 C2 118.94(18) . . ?
C3 C2 C9 119.93(19) . . ?
C3 C2 C1 119.65(18) . . ?
C9 C2 C1 120.42(18) . . ?
C2 C3 C4 120.26(19) . . ?
C6 C4 C3 119.48(19) . . ?
C6 C4 C5 119.96(19) . . ?
C3 C4 C5 120.55(18) . . ?
O3 C5 O4 121.96(19) . . ?
O3 C5 C4 119.8(2) . . ?
O4 C5 C4 118.21(18) . . ?
C4 C6 C7 120.5(2) . . ?
C9 C7 C6 120.18(19) . . ?
C9 C7 C8 122.08(19) . . ?
C6 C7 C8 117.74(19) . . ?
O5 C8 O6 124.3(2) . . ?
O5 C8 C7 122.4(2) . . ?
O6 C8 C7 113.34(19) . . ?
C7 C9 C2 119.66(19) . . ?
N1 C10 C11 122.5(2) . . ?
C10 C11 C12 120.4(2) . . ?
C11 C12 C13 117.01(19) . . ?
C11 C12 C15 122.0(2) . . ?
C13 C12 C15 120.9(2) . . ?
C14 C13 C12 119.4(2) . . ?
N1 C14 C13 123.6(2) . . ?
C12 C15 C16 110.35(18) . . ?
C15 C16 C17 113.14(18) . . ?
C18 C17 C16 111.80(18) . . ?
C22 C18 C19 116.6(2) . . ?
C22 C18 C17 122.6(2) . . ?
C19 C18 C17 120.8(2) . . ?
C20 C19 C18 120.2(2) . . ?
N2 C20 C19 123.2(2) . . ?
N2 C21 C22 123.5(2) . . ?
C21 C22 C18 120.1(2) . . ?
C24 C23 O7 58.0(5) 2_757 . ?
C24 C23 N3 67.9(5) 2_757 . ?
O7 C23 N3 125.3(6) . . ?
C24 C23 C25 135.7(8) 2_757 2_757 ?
O7 C23 C25 165.7(8) . 2_757 ?
N3 C23 C25 67.9(5) . 2_757 ?
O7 C24 C23 62.6(6) 2_757 2_757 ?
O7 C24 N3 121.3(6) 2_757 . ?
C23 C24 N3 59.4(5) 2_757 . ?
O7 C24 C25 169.8(7) 2_757 2_757 ?
C23 C24 C25 119.4(7) 2_757 2_757 ?
N3 C24 C25 60.1(3) . 2_757 ?
C23 C25 N3 52.0(3) 2_757 . ?
C23 C25 C24 104.6(5) 2_757 2_757 ?
N3 C25 C24 52.6(3) . 2_757 ?
C26A N4A C27A 121.2(8) . . ?
C26A N4A C28A 120.9(8) . . ?
C27A N4A C28A 117.6(9) . . ?
O8A C26A N4A 124.5(7) . . ?
C26B N4B C27B 120.9(9) . . ?
C26B N4B C28B 122.4(9) . . ?
C27B N4B C28B 116.8(7) . . ?
O8B C26B N4B 125.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 984356'
#######################################################################
#
#                 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_140

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2788(14)
_cell_length_b                   12.0994(16)
_cell_length_c                   12.5513(17)
_cell_angle_alpha                75.381(2)
_cell_angle_beta                 76.749(2)
_cell_angle_gamma                88.243(2)
_cell_volume                     1469.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    793
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      26.08

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12990
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.08
_reflns_number_total             5795
_reflns_number_gt                5385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0276P)²+0.9371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5795
_refine_ls_number_parameters     446
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.603105(14) 0.982365(12) 0.627984(13) 0.01372(6) Uani 1 1 d . . .
O1 O 0.43252(15) 1.10262(13) 0.65078(13) 0.0203(3) Uani 1 1 d . . .
O2 O 0.35745(15) 0.98093(12) 0.57126(13) 0.0175(3) Uani 1 1 d . . .
O3 O -0.15258(15) 0.96229(13) 0.64318(14) 0.0217(3) Uani 1 1 d . . .
O4 O -0.24578(15) 1.12960(13) 0.60001(13) 0.0198(3) Uani 1 1 d . . .
O5 O -0.02737(18) 1.45945(15) 0.6780(2) 0.0417(5) Uani 1 1 d . . .
O6 O 0.19298(16) 1.47774(13) 0.60403(15) 0.0252(4) Uani 1 1 d . . .
H6A H 0.1797 1.5469 0.6026 0.030 Uiso 1 1 calc R . .
O7 O 1.1091(5) -0.0854(4) 0.8625(4) 0.0537(12) Uani 0.50 1 d P . .
N1 N 0.59965(18) 0.79098(15) 0.63402(15) 0.0168(4) Uani 1 1 d . . .
N2 N 0.4469(2) 0.07968(16) 1.17047(16) 0.0221(4) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0445(9) Uani 1 2 d S . .
C1 C 0.3434(2) 1.06665(17) 0.61308(18) 0.0152(4) Uani 1 1 d . . .
C2 C 0.2144(2) 1.12931(17) 0.61899(18) 0.0149(4) Uani 1 1 d . . .
C3 C 0.0998(2) 1.07378(17) 0.61423(18) 0.0155(4) Uani 1 1 d . . .
H3 H 0.1042 0.9978 0.6059 0.019 Uiso 1 1 calc R . .
C4 C -0.0212(2) 1.12986(18) 0.62163(19) 0.0173(4) Uani 1 1 d . . .
C5 C -0.1472(2) 1.06952(18) 0.62138(18) 0.0172(4) Uani 1 1 d . . .
C6 C -0.0260(2) 1.24162(18) 0.63100(19) 0.0188(5) Uani 1 1 d . . .
H6 H -0.1082 1.2802 0.6356 0.023 Uiso 1 1 calc R . .
C7 C 0.0891(2) 1.29799(18) 0.63380(19) 0.0178(4) Uani 1 1 d . . .
C8 C 0.0779(2) 1.41979(19) 0.6408(2) 0.0231(5) Uani 1 1 d . . .
C9 C 0.2090(2) 1.24144(18) 0.62855(18) 0.0164(4) Uani 1 1 d . . .
H9 H 0.2873 1.2793 0.6315 0.020 Uiso 1 1 calc R . .
C10 C 0.4929(2) 0.73716(18) 0.6227(2) 0.0207(5) Uani 1 1 d . . .
H10 H 0.4164 0.7802 0.6105 0.025 Uiso 1 1 calc R . .
C11 C 0.4901(2) 0.62151(19) 0.6282(2) 0.0221(5) Uani 1 1 d . . .
H11 H 0.4130 0.5872 0.6189 0.027 Uiso 1 1 calc R . .
C12 C 0.5991(2) 0.55549(18) 0.64725(19) 0.0191(5) Uani 1 1 d . . .
C13 C 0.7102(2) 0.61168(19) 0.6574(2) 0.0210(5) Uani 1 1 d . . .
H13 H 0.7880 0.5705 0.6691 0.025 Uiso 1 1 calc R . .
C14 C 0.7067(2) 0.72699(18) 0.6505(2) 0.0202(5) Uani 1 1 d . . .
H14 H 0.7836 0.7635 0.6577 0.024 Uiso 1 1 calc R . .
C15 C 0.5958(3) 0.42807(18) 0.66311(19) 0.0219(5) Uani 1 1 d . . .
H15A H 0.6837 0.4037 0.6259 0.026 Uiso 1 1 calc R . .
H15B H 0.5273 0.4067 0.6273 0.026 Uiso 1 1 calc R . .
C16 C 0.5636(3) 0.36757(19) 0.7886(2) 0.0263(5) Uani 1 1 d . . .
H16A H 0.4770 0.3944 0.8254 0.032 Uiso 1 1 calc R . .
H16B H 0.6332 0.3890 0.8233 0.032 Uiso 1 1 calc R . .
C17 C 0.5557(3) 0.23710(18) 0.8116(2) 0.0266(5) Uani 1 1 d . . .
H17A H 0.4884 0.2153 0.7748 0.032 Uiso 1 1 calc R . .
H17B H 0.6433 0.2094 0.7780 0.032 Uiso 1 1 calc R . .
C18 C 0.5184(3) 0.18099(18) 0.93604(19) 0.0226(5) Uani 1 1 d . . .
C19 C 0.3912(3) 0.1892(2) 1.0000(2) 0.0318(6) Uani 1 1 d . . .
H19 H 0.3255 0.2300 0.9648 0.038 Uiso 1 1 calc R . .
C20 C 0.3591(3) 0.1382(2) 1.1148(2) 0.0307(6) Uani 1 1 d . . .
H20 H 0.2707 0.1449 1.1563 0.037 Uiso 1 1 calc R . .
C21 C 0.5699(3) 0.0718(2) 1.1089(2) 0.0256(5) Uani 1 1 d . . .
H21 H 0.6338 0.0304 1.1462 0.031 Uiso 1 1 calc R . .
C22 C 0.6093(3) 0.1208(2) 0.9936(2) 0.0259(5) Uani 1 1 d . . .
H22 H 0.6983 0.1132 0.9540 0.031 Uiso 1 1 calc R . .
C23 C 1.0738(10) 0.0038(8) 0.8978(6) 0.079(3) Uani 0.50 1 d P . .
C24 C 0.9725(8) 0.0923(6) 1.0511(7) 0.0592(19) Uani 0.50 1 d P . .
C25 C 0.9265(8) -0.1118(6) 1.0749(6) 0.060(2) Uani 0.50 1 d P . .
O8A O 0.1154(5) 0.3408(4) 1.0612(4) 0.0464(15) Uani 0.484(6) 1 d P A 1
N4A N 0.1688(14) 0.5268(12) 0.9820(11) 0.043(2) Uani 0.484(6) 1 d P A 1
H1W1 H 0.125(3) 1.721(2) 0.637(2) 0.040(9) Uiso 1 1 d D . .
H1W2 H -0.034(3) 0.845(2) 0.706(2) 0.035(8) Uiso 1 1 d D . .
H2W1 H 0.2142 1.7488 0.5291 0.065(11) Uiso 1 1 d D . .
H2W2 H -0.0461 0.7571 0.8027 0.046 Uiso 1 1 d D . .
C26A C 0.1321(9) 0.4362(7) 1.0685(7) 0.0426(17) Uani 0.484(6) 1 d P A 1
H26A H 0.1178 0.4478 1.1424 0.051 Uiso 0.484(6) 1 calc PR A 1
C27A C 0.1772(16) 0.5170(10) 0.8701(12) 0.076(4) Uani 0.484(6) 1 d P A 1
H27A H 0.1306 0.4464 0.8730 0.114 Uiso 0.484(6) 1 calc PR A 1
H27B H 0.2713 0.5149 0.8316 0.114 Uiso 0.484(6) 1 calc PR A 1
H27C H 0.1356 0.5827 0.8286 0.114 Uiso 0.484(6) 1 calc PR A 1
C28A C 0.1802(12) 0.6398(7) 0.9979(11) 0.083(3) Uani 0.484(6) 1 d P A 1
H28A H 0.1557 0.6365 1.0788 0.125 Uiso 0.484(6) 1 calc PR A 1
H28B H 0.1200 0.6907 0.9592 0.125 Uiso 0.484(6) 1 calc PR A 1
H28C H 0.2725 0.6690 0.9663 0.125 Uiso 0.484(6) 1 calc PR A 1
O8B O 0.1507(6) 0.3612(5) 0.8954(5) 0.080(2) Uani 0.516(6) 1 d P A 2
N4B N 0.2055(14) 0.5125(12) 0.9509(10) 0.044(2) Uani 0.516(6) 1 d P A 2
C26B C 0.1783(12) 0.4639(9) 0.8753(10) 0.056(3) Uani 0.516(6) 1 d P A 2
H26B H 0.1800 0.5104 0.8016 0.068 Uiso 0.516(6) 1 calc PR A 2
C27B C 0.2098(10) 0.4481(7) 1.0651(6) 0.0518(19) Uani 0.516(6) 1 d P A 2
H27D H 0.1633 0.3740 1.0824 0.078 Uiso 0.516(6) 1 calc PR A 2
H27E H 0.1659 0.4910 1.1194 0.078 Uiso 0.516(6) 1 calc PR A 2
H27F H 0.3031 0.4361 1.0703 0.078 Uiso 0.516(6) 1 calc PR A 2
C28B C 0.2437(11) 0.6353(7) 0.9214(8) 0.071(3) Uani 0.516(6) 1 d P A 2
H28D H 0.2259 0.6728 0.8475 0.107 Uiso 0.516(6) 1 calc PR A 2
H28E H 0.3391 0.6436 0.9183 0.107 Uiso 0.516(6) 1 calc PR A 2
H28F H 0.1914 0.6709 0.9789 0.107 Uiso 0.516(6) 1 calc PR A 2
O1W O 0.18466(18) 1.69198(14) 0.59692(16) 0.0274(4) Uani 1 1 d D . .
O2W O 0.00669(19) 0.79098(16) 0.73775(18) 0.0375(5) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2576(15) . ?
Cd1 N1 2.2988(17) . ?
Cd1 O4 2.3050(14) 1_655 ?
Cd1 O2 2.3666(15) 2_676 ?
Cd1 N2 2.387(2) 2_667 ?
Cd1 O3 2.5614(16) 1_655 ?
O1 C1 1.257(3) . ?
O2 C1 1.266(3) . ?
O2 Cd1 2.3666(15) 2_676 ?
O3 C5 1.257(3) . ?
O3 Cd1 2.5614(16) 1_455 ?
O4 C5 1.269(3) . ?
O4 Cd1 2.3051(14) 1_455 ?
O5 C8 1.211(3) . ?
O6 C8 1.320(3) . ?
O7 C24 1.195(8) 2_757 ?
O7 C23 1.279(9) . ?
N1 C10 1.345(3) . ?
N1 C14 1.350(3) . ?
N2 C21 1.337(3) . ?
N2 C20 1.343(3) . ?
N2 Cd1 2.387(2) 2_667 ?
N3 C23 1.323(7) . ?
N3 C23 1.323(7) 2_757 ?
N3 C24 1.414(7) . ?
N3 C24 1.414(7) 2_757 ?
N3 C25 1.543(6) . ?
N3 C25 1.543(6) 2_757 ?
C1 C2 1.503(3) . ?
C2 C9 1.390(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.394(3) . ?
C4 C6 1.385(3) . ?
C4 C5 1.506(3) . ?
C6 C7 1.395(3) . ?
C7 C9 1.388(3) . ?
C7 C8 1.498(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.393(3) . ?
C12 C15 1.504(3) . ?
C13 C14 1.376(3) . ?
C15 C16 1.523(3) . ?
C16 C17 1.533(3) . ?
C17 C18 1.501(3) . ?
C18 C19 1.384(4) . ?
C18 C22 1.387(4) . ?
C19 C20 1.383(4) . ?
C21 C22 1.388(3) . ?
C23 C24 1.228(11) 2_757 ?
C23 C25 1.433(11) 2_757 ?
C24 O7 1.195(8) 2_757 ?
C24 C23 1.228(11) 2_757 ?
C24 C25 1.646(10) 2_757 ?
C25 C23 1.433(11) 2_757 ?
C25 C24 1.646(10) 2_757 ?
O8A C26A 1.201(9) . ?
N4A C26A 1.326(17) . ?
N4A C27A 1.423(16) . ?
N4A C28A 1.442(16) . ?
O8B C26B 1.233(11) . ?
N4B C26B 1.318(15) . ?
N4B C27B 1.458(16) . ?
N4B C28B 1.481(17) . ?

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 Cd1 N1 129.98(6) . . ?
O1 Cd1 O4 90.18(5) . 1_655 ?
N1 Cd1 O4 139.85(6) . 1_655 ?
O1 Cd1 O2 96.89(5) . 2_676 ?
N1 Cd1 O2 87.51(6) . 2_676 ?
O4 Cd1 O2 87.31(5) 1_655 2_676 ?
O1 Cd1 N2 86.02(6) . 2_667 ?
N1 Cd1 N2 85.16(6) . 2_667 ?
O4 Cd1 N2 99.86(6) 1_655 2_667 ?
O2 Cd1 N2 172.28(5) 2_676 2_667 ?
O1 Cd1 O3 140.10(5) . 1_655 ?
N1 Cd1 O3 87.71(6) . 1_655 ?
O4 Cd1 O3 53.65(5) 1_655 1_655 ?
O2 Cd1 O3 97.42(5) 2_676 1_655 ?
N2 Cd1 O3 84.72(6) 2_667 1_655 ?
C1 O1 Cd1 105.23(13) . . ?
C1 O2 Cd1 117.08(13) . 2_676 ?
C5 O3 Cd1 86.37(13) . 1_455 ?
C5 O4 Cd1 97.97(12) . 1_455 ?
C24 O7 C23 59.4(5) 2_757 . ?
C10 N1 C14 116.91(18) . . ?
C10 N1 Cd1 122.63(15) . . ?
C14 N1 Cd1 120.46(14) . . ?
C21 N2 C20 116.6(2) . . ?
C21 N2 Cd1 121.13(16) . 2_667 ?
C20 N2 Cd1 121.65(16) . 2_667 ?
C23 N3 C23 180.0(8) . 2_757 ?
C23 N3 C24 126.8(5) . . ?
C23 N3 C24 53.2(5) 2_757 . ?
C23 N3 C24 53.2(5) . 2_757 ?
C23 N3 C24 126.8(5) 2_757 2_757 ?
C24 N3 C24 180.0(7) . 2_757 ?
C23 N3 C25 120.6(5) . . ?
C23 N3 C25 59.4(5) 2_757 . ?
C24 N3 C25 112.5(4) . . ?
C24 N3 C25 67.5(4) 2_757 . ?
C23 N3 C25 59.4(5) . 2_757 ?
C23 N3 C25 120.6(5) 2_757 2_757 ?
C24 N3 C25 67.5(4) . 2_757 ?
C24 N3 C25 112.5(4) 2_757 2_757 ?
C25 N3 C25 179.999(2) . 2_757 ?
O1 C1 O2 123.2(2) . . ?
O1 C1 C2 117.61(18) . . ?
O2 C1 C2 119.24(18) . . ?
C9 C2 C3 120.15(19) . . ?
C9 C2 C1 120.66(18) . . ?
C3 C2 C1 119.18(18) . . ?
C2 C3 C4 119.98(19) . . ?
C6 C4 C3 119.60(19) . . ?
C6 C4 C5 119.7(2) . . ?
C3 C4 C5 120.67(19) . . ?
O3 C5 O4 121.92(19) . . ?
O3 C5 C4 119.8(2) . . ?
O4 C5 C4 118.28(19) . . ?
C4 C6 C7 120.5(2) . . ?
C9 C7 C6 119.89(19) . . ?
C9 C7 C8 122.30(19) . . ?
C6 C7 C8 117.8(2) . . ?
O5 C8 O6 124.1(2) . . ?
O5 C8 C7 122.4(2) . . ?
O6 C8 C7 113.47(19) . . ?
C7 C9 C2 119.86(19) . . ?
N1 C10 C11 122.6(2) . . ?
C10 C11 C12 120.5(2) . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C15 122.0(2) . . ?
C13 C12 C15 121.0(2) . . ?
C14 C13 C12 119.8(2) . . ?
N1 C14 C13 123.4(2) . . ?
C12 C15 C16 110.24(18) . . ?
C15 C16 C17 113.29(19) . . ?
C18 C17 C16 111.62(19) . . ?
C19 C18 C22 116.5(2) . . ?
C19 C18 C17 121.2(2) . . ?
C22 C18 C17 122.3(2) . . ?
C20 C19 C18 120.4(2) . . ?
N2 C20 C19 123.1(2) . . ?
N2 C21 C22 123.5(2) . . ?
C18 C22 C21 119.9(2) . . ?
C24 C23 O7 56.9(6) 2_757 . ?
C24 C23 N3 67.2(5) 2_757 . ?
O7 C23 N3 123.4(7) . . ?
C24 C23 C25 135.1(7) 2_757 2_757 ?
O7 C23 C25 163.8(9) . 2_757 ?
N3 C23 C25 68.0(5) . 2_757 ?
O7 C24 C23 63.7(6) 2_757 2_757 ?
O7 C24 N3 122.6(6) 2_757 . ?
C23 C24 N3 59.6(5) 2_757 . ?
O7 C24 C25 173.5(8) 2_757 2_757 ?
C23 C24 C25 119.5(7) 2_757 2_757 ?
N3 C24 C25 60.0(4) . 2_757 ?
C23 C25 N3 52.6(4) 2_757 . ?
C23 C25 C24 105.1(5) 2_757 2_757 ?
N3 C25 C24 52.5(3) . 2_757 ?
C26A N4A C27A 119.5(12) . . ?
C26A N4A C28A 122.1(10) . . ?
C27A N4A C28A 117.7(12) . . ?
O8A C26A N4A 125.5(9) . . ?
C26B N4B C27B 122.7(12) . . ?
C26B N4B C28B 121.3(12) . . ?
C27B N4B C28B 115.9(10) . . ?
O8B C26B N4B 123.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 984357'
#######################################################################
#
#                 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_160

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2786(10)
_cell_length_b                   12.0962(12)
_cell_length_c                   12.5872(13)
_cell_angle_alpha                75.2670(10)
_cell_angle_beta                 76.6840(10)
_cell_angle_gamma                88.2320(10)
_cell_volume                     1472.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    690
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      26.09

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      160(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.09
_reflns_number_total             5821
_reflns_number_gt                5424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0423P)²+0.6917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5821
_refine_ls_number_parameters     441
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.602735(14) 0.982174(12) 0.627976(12) 0.01496(7) Uani 1 1 d . . .
O1 O 0.43181(15) 1.10223(13) 0.65077(14) 0.0222(3) Uani 1 1 d . . .
O2 O 0.35741(15) 0.98088(13) 0.57092(13) 0.0196(3) Uani 1 1 d . . .
O3 O -0.15302(16) 0.96224(13) 0.64296(15) 0.0239(4) Uani 1 1 d . . .
O4 O -0.24586(15) 1.12946(13) 0.59987(14) 0.0215(3) Uani 1 1 d . . .
O5 O -0.02753(18) 1.45965(16) 0.6767(2) 0.0469(6) Uani 1 1 d . . .
O6 O 0.19289(16) 1.47764(13) 0.60395(16) 0.0275(4) Uani 1 1 d . . .
H6A H 0.1794 1.5469 0.6020 0.033 Uiso 1 1 calc R . .
O7 O 1.1063(6) -0.0876(5) 0.8618(4) 0.0644(14) Uani 0.50 1 d P . .
N1 N 0.59925(18) 0.79036(15) 0.63428(16) 0.0182(4) Uani 1 1 d . . .
N2 N 0.4471(2) 0.07992(16) 1.17066(17) 0.0242(4) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0515(10) Uani 1 2 d S . .
C1 C 0.3429(2) 1.06675(18) 0.61284(18) 0.0161(4) Uani 1 1 d . . .
C2 C 0.2141(2) 1.12906(18) 0.61823(18) 0.0159(4) Uani 1 1 d . . .
C3 C 0.0997(2) 1.07373(18) 0.61379(18) 0.0163(4) Uani 1 1 d . . .
H3 H 0.1040 0.9975 0.6060 0.020 Uiso 1 1 calc R . .
C4 C -0.0212(2) 1.12974(19) 0.62079(19) 0.0187(4) Uani 1 1 d . . .
C5 C -0.1473(2) 1.06948(19) 0.62080(19) 0.0185(5) Uani 1 1 d . . .
C6 C -0.0263(2) 1.24166(19) 0.6305(2) 0.0211(5) Uani 1 1 d . . .
H6 H -0.1087 1.2800 0.6355 0.025 Uiso 1 1 calc R . .
C7 C 0.0887(2) 1.29818(18) 0.6330(2) 0.0199(5) Uani 1 1 d . . .
C8 C 0.0780(2) 1.4197(2) 0.6398(2) 0.0256(5) Uani 1 1 d . . .
C9 C 0.2087(2) 1.24144(18) 0.62793(18) 0.0180(4) Uani 1 1 d . . .
H9 H 0.2869 1.2792 0.6311 0.022 Uiso 1 1 calc R . .
C10 C 0.4933(2) 0.73663(19) 0.6224(2) 0.0224(5) Uani 1 1 d . . .
H10 H 0.4171 0.7798 0.6095 0.027 Uiso 1 1 calc R . .
C11 C 0.4903(2) 0.62074(19) 0.6283(2) 0.0239(5) Uani 1 1 d . . .
H11 H 0.4131 0.5863 0.6193 0.029 Uiso 1 1 calc R . .
C12 C 0.5988(2) 0.55513(18) 0.64727(19) 0.0202(5) Uani 1 1 d . . .
C13 C 0.7095(2) 0.61142(19) 0.6583(2) 0.0229(5) Uani 1 1 d . . .
H13 H 0.7871 0.5702 0.6706 0.027 Uiso 1 1 calc R . .
C14 C 0.7059(2) 0.72657(19) 0.6512(2) 0.0219(5) Uani 1 1 d . . .
H14 H 0.7826 0.7631 0.6586 0.026 Uiso 1 1 calc R . .
C15 C 0.5956(3) 0.42757(19) 0.6636(2) 0.0246(5) Uani 1 1 d . . .
H15A H 0.6835 0.4033 0.6264 0.030 Uiso 1 1 calc R . .
H15B H 0.5271 0.4061 0.6280 0.030 Uiso 1 1 calc R . .
C16 C 0.5634(3) 0.36682(19) 0.7885(2) 0.0288(6) Uani 1 1 d . . .
H16A H 0.4768 0.3936 0.8253 0.035 Uiso 1 1 calc R . .
H16B H 0.6330 0.3884 0.8231 0.035 Uiso 1 1 calc R . .
C17 C 0.5555(3) 0.23641(19) 0.8121(2) 0.0289(6) Uani 1 1 d . . .
H17A H 0.4880 0.2143 0.7759 0.035 Uiso 1 1 calc R . .
H17B H 0.6431 0.2087 0.7785 0.035 Uiso 1 1 calc R . .
C18 C 0.5186(3) 0.18047(19) 0.9366(2) 0.0252(5) Uani 1 1 d . . .
C19 C 0.3905(3) 0.1883(2) 1.0000(2) 0.0346(6) Uani 1 1 d . . .
H19 H 0.3243 0.2282 0.9647 0.041 Uiso 1 1 calc R . .
C20 C 0.3593(3) 0.1376(2) 1.1151(2) 0.0339(6) Uani 1 1 d . . .
H20 H 0.2710 0.1442 1.1568 0.041 Uiso 1 1 calc R . .
C21 C 0.5704(3) 0.0725(2) 1.1091(2) 0.0281(5) Uani 1 1 d . . .
H21 H 0.6345 0.0317 1.1463 0.034 Uiso 1 1 calc R . .
C22 C 0.6095(3) 0.1211(2) 0.9941(2) 0.0286(5) Uani 1 1 d . . .
H22 H 0.6987 0.1138 0.9546 0.034 Uiso 1 1 calc R . .
C23 C 1.0702(12) 0.0050(9) 0.8955(7) 0.093(3) Uani 0.50 1 d P . .
C24 C 0.9709(9) 0.0936(7) 1.0496(7) 0.064(2) Uani 0.50 1 d P . .
C25 C 0.9282(9) -0.1102(6) 1.0754(7) 0.070(2) Uani 0.50 1 d P . .
O8A O 0.1166(6) 0.3414(4) 1.0602(4) 0.0602(18) Uani 0.496(6) 1 d P A 1
N4A N 0.1682(13) 0.5248(14) 0.9780(13) 0.052(3) Uani 0.496(6) 1 d P A 1
C26A C 0.1365(10) 0.4371(7) 1.0663(7) 0.0491(19) Uani 0.496(6) 1 d P A 1
H26A H 0.1287 0.4496 1.1390 0.059 Uiso 0.496(6) 1 calc PR A 1
C27A C 0.1815(14) 0.5136(11) 0.8685(12) 0.084(4) Uiso 0.496(6) 1 d P A 1
H27A H 0.1847 0.4324 0.8691 0.126 Uiso 0.496(6) 1 calc PR A 1
H27B H 0.2642 0.5530 0.8200 0.126 Uiso 0.496(6) 1 calc PR A 1
H27C H 0.1049 0.5476 0.8393 0.126 Uiso 0.496(6) 1 calc PR A 1
C28A C 0.1852(15) 0.6400(8) 0.9947(14) 0.113(5) Uani 0.496(6) 1 d P A 1
H28A H 0.1572 0.6370 1.0753 0.169 Uiso 0.496(6) 1 calc PR A 1
H28B H 0.1302 0.6941 0.9532 0.169 Uiso 0.496(6) 1 calc PR A 1
H28C H 0.2794 0.6650 0.9667 0.169 Uiso 0.496(6) 1 calc PR A 1
O8B O 0.1458(7) 0.3595(5) 0.8990(6) 0.089(3) Uani 0.504(6) 1 d P A 2
N4B N 0.2100(13) 0.5127(14) 0.9515(13) 0.048(3) Uani 0.504(6) 1 d P A 2
C26B C 0.1693(11) 0.4618(10) 0.8784(9) 0.068(3) Uani 0.504(6) 1 d P A 2
H26B H 0.1588 0.5088 0.8081 0.082 Uiso 0.504(6) 1 calc PR A 2
C27B C 0.2129(12) 0.4487(8) 1.0651(7) 0.061(2) Uani 0.504(6) 1 d P A 2
H27D H 0.1686 0.3737 1.0814 0.092 Uiso 0.504(6) 1 calc PR A 2
H27E H 0.1662 0.4906 1.1191 0.092 Uiso 0.504(6) 1 calc PR A 2
H27F H 0.3060 0.4384 1.0716 0.092 Uiso 0.504(6) 1 calc PR A 2
C28B C 0.2469(14) 0.6342(9) 0.9185(9) 0.086(4) Uani 0.504(6) 1 d P A 2
H28D H 0.1888 0.6728 0.9705 0.129 Uiso 0.504(6) 1 calc PR A 2
H28E H 0.2364 0.6676 0.8416 0.129 Uiso 0.504(6) 1 calc PR A 2
H28F H 0.3402 0.6438 0.9214 0.129 Uiso 0.504(6) 1 calc PR A 2
O1W O 0.18462(19) 1.69207(14) 0.59717(16) 0.0304(4) Uani 1 1 d D . .
O2W O 0.0063(2) 0.79055(17) 0.73757(19) 0.0417(5) Uani 1 1 d D . .
H1W1 H 0.125(3) 1.722(3) 0.639(2) 0.039(9) Uiso 1 1 d D . .
H1W2 H -0.036(3) 0.8446(19) 0.708(2) 0.030(8) Uiso 1 1 d D . .
H2W2 H -0.0439 0.7588 0.8023 0.050 Uiso 1 1 d D . .
H2W1 H 0.2052 1.7497 0.5316 0.067(12) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2583(16) . ?
Cd1 N1 2.3024(18) . ?
Cd1 O4 2.3061(15) 1_655 ?
Cd1 O2 2.3675(16) 2_676 ?
Cd1 N2 2.389(2) 2_667 ?
Cd1 O3 2.5601(16) 1_655 ?
O1 C1 1.256(3) . ?
O2 C1 1.270(3) . ?
O2 Cd1 2.3675(16) 2_676 ?
O3 C5 1.256(3) . ?
O3 Cd1 2.5601(16) 1_455 ?
O4 C5 1.266(3) . ?
O4 Cd1 2.3061(14) 1_455 ?
O5 C8 1.215(3) . ?
O6 C8 1.317(3) . ?
O7 C24 1.197(9) 2_757 ?
O7 C23 1.310(11) . ?
N1 C10 1.341(3) . ?
N1 C14 1.347(3) . ?
N2 C20 1.339(3) . ?
N2 C21 1.338(3) . ?
N2 Cd1 2.389(2) 2_667 ?
N3 C23 1.334(8) . ?
N3 C23 1.334(8) 2_757 ?
N3 C24 1.419(8) . ?
N3 C24 1.419(8) 2_757 ?
N3 C25 1.522(7) 2_757 ?
N3 C25 1.522(7) . ?
C1 C2 1.499(3) . ?
C2 C3 1.390(3) . ?
C2 C9 1.394(3) . ?
C3 C4 1.392(3) . ?
C4 C6 1.388(3) . ?
C4 C5 1.507(3) . ?
C6 C7 1.395(3) . ?
C7 C9 1.389(3) . ?
C7 C8 1.494(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.395(3) . ?
C12 C15 1.504(3) . ?
C13 C14 1.373(3) . ?
C15 C16 1.520(3) . ?
C16 C17 1.530(3) . ?
C17 C18 1.503(3) . ?
C18 C22 1.385(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.387(4) . ?
C21 C22 1.384(4) . ?
C23 C24 1.248(12) 2_757 ?
C23 C25 1.412(12) 2_757 ?
C24 O7 1.197(9) 2_757 ?
C24 C23 1.248(12) 2_757 ?
C24 C25 1.640(11) 2_757 ?
C25 C23 1.412(12) 2_757 ?
C25 C24 1.640(11) 2_757 ?
O8A C26A 1.206(10) . ?
N4A C26A 1.312(19) . ?
N4A C27A 1.39(2) . ?
N4A C28A 1.483(19) . ?
O8B C26B 1.218(12) . ?
N4B C26B 1.372(17) . ?
N4B C27B 1.448(19) . ?
N4B C28B 1.46(2) . ?

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 Cd1 N1 129.88(6) . . ?
O1 Cd1 O4 90.33(6) . 1_655 ?
N1 Cd1 O4 139.79(6) . 1_655 ?
O1 Cd1 O2 96.95(6) . 2_676 ?
N1 Cd1 O2 87.53(6) . 2_676 ?
O4 Cd1 O2 87.29(5) 1_655 2_676 ?
O1 Cd1 N2 86.00(6) . 2_667 ?
N1 Cd1 N2 85.22(6) . 2_667 ?
O4 Cd1 N2 99.72(6) 1_655 2_667 ?
O2 Cd1 N2 172.41(6) 2_676 2_667 ?
O1 Cd1 O3 140.16(5) . 1_655 ?
N1 Cd1 O3 87.73(6) . 1_655 ?
O4 Cd1 O3 53.56(5) 1_655 1_655 ?
O2 Cd1 O3 97.34(6) 2_676 1_655 ?
N2 Cd1 O3 84.65(6) 2_667 1_655 ?
C1 O1 Cd1 105.40(13) . . ?
C1 O2 Cd1 117.16(13) . 2_676 ?
C5 O3 Cd1 86.48(13) . 1_455 ?
C5 O4 Cd1 98.03(13) . 1_455 ?
C24 O7 C23 59.5(6) 2_757 . ?
C10 N1 C14 116.90(19) . . ?
C10 N1 Cd1 122.74(15) . . ?
C14 N1 Cd1 120.36(14) . . ?
C20 N2 C21 116.5(2) . . ?
C20 N2 Cd1 121.78(17) . 2_667 ?
C21 N2 Cd1 121.15(17) . 2_667 ?
C23 N3 C23 179.998(3) . 2_757 ?
C23 N3 C24 126.2(5) . . ?
C23 N3 C24 53.8(5) 2_757 . ?
C23 N3 C24 53.8(5) . 2_757 ?
C23 N3 C24 126.2(5) 2_757 2_757 ?
C24 N3 C24 180.000(1) . 2_757 ?
C23 N3 C25 58.8(5) . 2_757 ?
C23 N3 C25 121.2(5) 2_757 2_757 ?
C24 N3 C25 67.7(5) . 2_757 ?
C24 N3 C25 112.3(5) 2_757 2_757 ?
C23 N3 C25 121.2(5) . . ?
C23 N3 C25 58.8(5) 2_757 . ?
C24 N3 C25 112.3(5) . . ?
C24 N3 C25 67.7(5) 2_757 . ?
C25 N3 C25 179.998(1) 2_757 . ?
O1 C1 O2 122.9(2) . . ?
O1 C1 C2 117.95(19) . . ?
O2 C1 C2 119.12(19) . . ?
C3 C2 C9 120.1(2) . . ?
C3 C2 C1 119.45(19) . . ?
C9 C2 C1 120.45(18) . . ?
C2 C3 C4 120.12(19) . . ?
C6 C4 C3 119.65(19) . . ?
C6 C4 C5 119.5(2) . . ?
C3 C4 C5 120.83(19) . . ?
O3 C5 O4 121.87(19) . . ?
O3 C5 C4 119.8(2) . . ?
O4 C5 C4 118.35(19) . . ?
C4 C6 C7 120.4(2) . . ?
C9 C7 C6 119.8(2) . . ?
C9 C7 C8 122.20(19) . . ?
C6 C7 C8 118.0(2) . . ?
O5 C8 O6 123.9(2) . . ?
O5 C8 C7 122.3(2) . . ?
O6 C8 C7 113.8(2) . . ?
C7 C9 C2 119.89(19) . . ?
N1 C10 C11 122.7(2) . . ?
C12 C11 C10 120.4(2) . . ?
C11 C12 C13 116.8(2) . . ?
C11 C12 C15 122.0(2) . . ?
C13 C12 C15 121.0(2) . . ?
C14 C13 C12 119.8(2) . . ?
N1 C14 C13 123.4(2) . . ?
C12 C15 C16 110.48(18) . . ?
C15 C16 C17 113.62(19) . . ?
C18 C17 C16 111.66(19) . . ?
C22 C18 C19 116.7(2) . . ?
C22 C18 C17 122.5(2) . . ?
C19 C18 C17 120.8(2) . . ?
C20 C19 C18 119.8(3) . . ?
N2 C20 C19 123.5(3) . . ?
N2 C21 C22 123.6(2) . . ?
C21 C22 C18 120.0(2) . . ?
C24 C23 O7 55.8(6) 2_757 . ?
C24 C23 N3 66.6(6) 2_757 . ?
O7 C23 N3 121.7(8) . . ?
C24 C23 C25 133.3(8) 2_757 2_757 ?
O7 C23 C25 163.4(11) . 2_757 ?
N3 C23 C25 67.2(5) . 2_757 ?
O7 C24 C23 64.8(6) 2_757 2_757 ?
O7 C24 N3 123.7(7) 2_757 . ?
C23 C24 N3 59.6(5) 2_757 . ?
O7 C24 C25 176.0(9) 2_757 2_757 ?
C23 C24 C25 118.4(8) 2_757 2_757 ?
N3 C24 C25 59.1(4) . 2_757 ?
C23 C25 N3 53.9(4) 2_757 . ?
C23 C25 C24 106.9(6) 2_757 2_757 ?
N3 C25 C24 53.2(4) . 2_757 ?
C26A N4A C27A 121.8(14) . . ?
C26A N4A C28A 119.4(13) . . ?
C27A N4A C28A 118.7(13) . . ?
O8A C26A N4A 123.5(10) . . ?
C26B N4B C27B 121.2(14) . . ?
C26B N4B C28B 120.8(14) . . ?
C27B N4B C28B 117.9(12) . . ?
O8B C26B N4B 123.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 984358'
#######################################################################
#
#                 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_180

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2817(10)
_cell_length_b                   12.0978(12)
_cell_length_c                   12.6236(13)
_cell_angle_alpha                75.159(1)
_cell_angle_beta                 76.657(1)
_cell_angle_gamma                88.223(2)
_cell_volume                     1476.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    571
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      26.08

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13056
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.08
_reflns_number_total             5828
_reflns_number_gt                5415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0292P)²+0.9171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5828
_refine_ls_number_parameters     449
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.602443(14) 0.981918(12) 0.628000(13) 0.01660(6) Uani 1 1 d . . .
O1 O 0.43164(15) 1.10188(14) 0.65056(14) 0.0247(4) Uani 1 1 d . . .
O2 O 0.35736(15) 0.98089(12) 0.57074(13) 0.0211(3) Uani 1 1 d . . .
O3 O -0.15292(16) 0.96204(13) 0.64294(15) 0.0265(4) Uani 1 1 d . . .
O4 O -0.24595(15) 1.12931(13) 0.59977(14) 0.0240(4) Uani 1 1 d . . .
O5 O -0.02774(19) 1.45949(17) 0.6753(2) 0.0537(6) Uani 1 1 d . . .
O6 O 0.19296(17) 1.47761(14) 0.60373(16) 0.0307(4) Uani 1 1 d . . .
H6A H 0.1797 1.5466 0.6030 0.037 Uiso 1 1 calc R . .
O7 O 1.1033(6) -0.0895(5) 0.8621(5) 0.0750(16) Uani 0.50 1 d P . .
N1 N 0.59882(18) 0.79017(15) 0.63459(16) 0.0196(4) Uani 1 1 d . . .
N2 N 0.4474(2) 0.08013(17) 1.17079(17) 0.0263(4) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0580(11) Uani 1 2 d S . .
C1 C 0.3428(2) 1.06659(18) 0.61255(18) 0.0187(4) Uani 1 1 d . . .
C2 C 0.2141(2) 1.12902(18) 0.61789(18) 0.0175(4) Uani 1 1 d . . .
C3 C 0.0996(2) 1.07364(18) 0.61335(18) 0.0176(4) Uani 1 1 d . . .
H3 H 0.1039 0.9975 0.6054 0.021 Uiso 1 1 calc R . .
C4 C -0.0212(2) 1.12957(19) 0.62042(19) 0.0195(5) Uani 1 1 d . . .
C5 C -0.1476(2) 1.06887(19) 0.62076(19) 0.0200(5) Uani 1 1 d . . .
C6 C -0.0264(2) 1.24166(19) 0.6299(2) 0.0221(5) Uani 1 1 d . . .
H6 H -0.1087 1.2800 0.6350 0.027 Uiso 1 1 calc R . .
C7 C 0.0889(2) 1.29814(19) 0.6320(2) 0.0219(5) Uani 1 1 d . . .
C8 C 0.0775(2) 1.4196(2) 0.6392(2) 0.0281(5) Uani 1 1 d . . .
C9 C 0.2086(2) 1.24123(18) 0.62725(18) 0.0188(4) Uani 1 1 d . . .
H9 H 0.2868 1.2789 0.6304 0.023 Uiso 1 1 calc R . .
C10 C 0.4931(2) 0.73632(19) 0.6225(2) 0.0245(5) Uani 1 1 d . . .
H10 H 0.4169 0.7794 0.6094 0.029 Uiso 1 1 calc R . .
C11 C 0.4906(2) 0.6204(2) 0.6282(2) 0.0270(5) Uani 1 1 d . . .
H11 H 0.4138 0.5859 0.6185 0.032 Uiso 1 1 calc R . .
C12 C 0.5989(2) 0.55475(18) 0.64788(19) 0.0217(5) Uani 1 1 d . . .
C13 C 0.7091(2) 0.6110(2) 0.6588(2) 0.0251(5) Uani 1 1 d . . .
H13 H 0.7867 0.5698 0.6711 0.030 Uiso 1 1 calc R . .
C14 C 0.7054(2) 0.72618(19) 0.6517(2) 0.0245(5) Uani 1 1 d . . .
H14 H 0.7821 0.7627 0.6592 0.029 Uiso 1 1 calc R . .
C15 C 0.5952(3) 0.42714(19) 0.6640(2) 0.0262(5) Uani 1 1 d . . .
H15A H 0.6830 0.4028 0.6268 0.031 Uiso 1 1 calc R . .
H15B H 0.5265 0.4060 0.6286 0.031 Uiso 1 1 calc R . .
C16 C 0.5631(3) 0.3661(2) 0.7889(2) 0.0323(6) Uani 1 1 d . . .
H16A H 0.4766 0.3929 0.8257 0.039 Uiso 1 1 calc R . .
H16B H 0.6328 0.3875 0.8232 0.039 Uiso 1 1 calc R . .
C17 C 0.5549(3) 0.2358(2) 0.8125(2) 0.0322(6) Uani 1 1 d . . .
H17A H 0.4869 0.2139 0.7768 0.039 Uiso 1 1 calc R . .
H17B H 0.6423 0.2081 0.7786 0.039 Uiso 1 1 calc R . .
C18 C 0.5187(3) 0.17979(19) 0.9369(2) 0.0285(6) Uani 1 1 d . . .
C19 C 0.3908(3) 0.1869(2) 1.0005(2) 0.0375(6) Uani 1 1 d . . .
H19 H 0.3244 0.2263 0.9652 0.045 Uiso 1 1 calc R . .
C20 C 0.3597(3) 0.1368(2) 1.1152(2) 0.0375(6) Uani 1 1 d . . .
H20 H 0.2712 0.1430 1.1566 0.045 Uiso 1 1 calc R . .
C21 C 0.5708(3) 0.0733(2) 1.1093(2) 0.0319(6) Uani 1 1 d . . .
H21 H 0.6353 0.0332 1.1465 0.038 Uiso 1 1 calc R . .
C22 C 0.6096(3) 0.1216(2) 0.9943(2) 0.0319(6) Uani 1 1 d . . .
H22 H 0.6989 0.1147 0.9550 0.038 Uiso 1 1 calc R . .
C23 C 1.0647(13) 0.0062(10) 0.8943(7) 0.105(4) Uani 0.50 1 d P . .
C24 C 0.9715(9) 0.0945(8) 1.0474(8) 0.071(2) Uani 0.50 1 d P . .
C25 C 0.9276(10) -0.1098(7) 1.0770(7) 0.078(3) Uani 0.50 1 d P . .
O8A O 0.1175(6) 0.3418(5) 1.0598(4) 0.072(2) Uani 0.493(7) 1 d P A 1
N4A N 0.1711(14) 0.5253(14) 0.9773(14) 0.054(3) Uani 0.493(7) 1 d P A 1
C26A C 0.1380(11) 0.4375(9) 1.0661(9) 0.061(2) Uani 0.493(7) 1 d P A 1
H26A H 0.1299 0.4501 1.1386 0.073 Uiso 0.493(7) 1 calc PR A 1
C27A C 0.179(2) 0.508(2) 0.8680(15) 0.129(10) Uani 0.493(7) 1 d P A 1
H27A H 0.2311 0.4398 0.8605 0.194 Uiso 0.493(7) 1 calc PR A 1
H27B H 0.2237 0.5749 0.8103 0.194 Uiso 0.493(7) 1 calc PR A 1
H27C H 0.0892 0.4974 0.8582 0.194 Uiso 0.493(7) 1 calc PR A 1
C28A C 0.1888(19) 0.6389(11) 0.9902(17) 0.144(7) Uani 0.493(7) 1 d P A 1
H28A H 0.1663 0.6371 1.0704 0.217 Uiso 0.493(7) 1 calc PR A 1
H28B H 0.1301 0.6914 0.9515 0.217 Uiso 0.493(7) 1 calc PR A 1
H28C H 0.2821 0.6651 0.9574 0.217 Uiso 0.493(7) 1 calc PR A 1
O8B O 0.1430(8) 0.3582(5) 0.9009(6) 0.095(3) Uani 0.507(7) 1 d P A 2
N4B N 0.2105(16) 0.5116(15) 0.9492(13) 0.054(3) Uani 0.507(7) 1 d P A 2
C26B C 0.1722(18) 0.4649(18) 0.8782(17) 0.090(6) Uani 0.507(7) 1 d P A 2
H26B H 0.1658 0.5121 0.8069 0.107 Uiso 0.507(7) 1 calc PR A 2
C27B C 0.2151(12) 0.4492(9) 1.0628(8) 0.067(3) Uani 0.507(7) 1 d P A 2
H27D H 0.1706 0.3741 1.0809 0.100 Uiso 0.507(7) 1 calc PR A 2
H27E H 0.1694 0.4922 1.1161 0.100 Uiso 0.507(7) 1 calc PR A 2
H27F H 0.3085 0.4393 1.0683 0.100 Uiso 0.507(7) 1 calc PR A 2
C28B C 0.2489(18) 0.6335(11) 0.9173(10) 0.101(5) Uani 0.507(7) 1 d P A 2
H28D H 0.2358 0.6688 0.8416 0.151 Uiso 0.507(7) 1 calc PR A 2
H28E H 0.3432 0.6420 0.9180 0.151 Uiso 0.507(7) 1 calc PR A 2
H28F H 0.1934 0.6713 0.9712 0.151 Uiso 0.507(7) 1 calc PR A 2
O1W O 0.1845(2) 1.69173(15) 0.59772(18) 0.0329(4) Uani 1 1 d D . .
O2W O 0.0061(2) 0.79004(18) 0.73741(19) 0.0464(5) Uani 1 1 d D . .
H1W2 H -0.038(3) 0.842(2) 0.709(2) 0.036(8) Uiso 1 1 d D . .
H2W1 H 0.202(3) 1.740(2) 0.5375(17) 0.035(8) Uiso 1 1 d D . .
H1W1 H 0.124(3) 1.721(3) 0.638(3) 0.054(11) Uiso 1 1 d D . .
H2W2 H -0.0533 0.7546 0.7940 0.050 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2570(16) . ?
Cd1 N1 2.3010(18) . ?
Cd1 O4 2.3080(15) 1_655 ?
Cd1 O2 2.3711(16) 2_676 ?
Cd1 N2 2.392(2) 2_667 ?
Cd1 O3 2.5648(16) 1_655 ?
O1 C1 1.256(3) . ?
O2 C1 1.269(3) . ?
O2 Cd1 2.3710(16) 2_676 ?
O3 C5 1.250(3) . ?
O3 Cd1 2.5648(16) 1_455 ?
O4 C5 1.267(3) . ?
O4 Cd1 2.3081(15) 1_455 ?
O5 C8 1.210(3) . ?
O6 C8 1.322(3) . ?
O7 C24 1.209(10) 2_757 ?
O7 C23 1.342(12) . ?
N1 C10 1.342(3) . ?
N1 C14 1.349(3) . ?
N2 C20 1.336(3) . ?
N2 C21 1.338(3) . ?
N2 Cd1 2.392(2) 2_667 ?
N3 C23 1.331(8) . ?
N3 C23 1.331(8) 2_757 ?
N3 C24 1.414(8) . ?
N3 C24 1.414(8) 2_757 ?
N3 C25 1.527(7) 2_757 ?
N3 C25 1.527(7) . ?
C1 C2 1.500(3) . ?
C2 C9 1.391(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.391(3) . ?
C4 C6 1.390(3) . ?
C4 C5 1.511(3) . ?
C6 C7 1.395(3) . ?
C7 C9 1.387(3) . ?
C7 C8 1.495(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.390(3) . ?
C12 C15 1.505(3) . ?
C13 C14 1.373(3) . ?
C15 C16 1.523(3) . ?
C16 C17 1.529(3) . ?
C17 C18 1.505(3) . ?
C18 C22 1.380(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.384(4) . ?
C21 C22 1.386(4) . ?
C23 C24 1.267(13) 2_757 ?
C23 C25 1.401(13) 2_757 ?
C24 O7 1.209(10) 2_757 ?
C24 C23 1.267(13) 2_757 ?
C24 C25 1.639(12) 2_757 ?
C25 C23 1.401(13) 2_757 ?
C25 C24 1.639(12) 2_757 ?
O8A C26A 1.209(12) . ?
N4A C26A 1.32(2) . ?
N4A C27A 1.43(2) . ?
N4A C28A 1.45(2) . ?
O8B C26B 1.28(2) . ?
N4B C26B 1.31(2) . ?
N4B C27B 1.45(2) . ?
N4B C28B 1.47(2) . ?

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 Cd1 N1 129.84(6) . . ?
O1 Cd1 O4 90.37(6) . 1_655 ?
N1 Cd1 O4 139.79(6) . 1_655 ?
O1 Cd1 O2 96.96(6) . 2_676 ?
N1 Cd1 O2 87.57(6) . 2_676 ?
O4 Cd1 O2 87.26(5) 1_655 2_676 ?
O1 Cd1 N2 85.98(7) . 2_667 ?
N1 Cd1 N2 85.28(7) . 2_667 ?
O4 Cd1 N2 99.63(6) 1_655 2_667 ?
O2 Cd1 N2 172.52(6) 2_676 2_667 ?
O1 Cd1 O3 140.16(5) . 1_655 ?
N1 Cd1 O3 87.78(6) . 1_655 ?
O4 Cd1 O3 53.50(5) 1_655 1_655 ?
O2 Cd1 O3 97.29(5) 2_676 1_655 ?
N2 Cd1 O3 84.63(6) 2_667 1_655 ?
C1 O1 Cd1 105.44(14) . . ?
C1 O2 Cd1 117.23(13) . 2_676 ?
C5 O3 Cd1 86.33(13) . 1_455 ?
C5 O4 Cd1 97.84(13) . 1_455 ?
C24 O7 C23 59.3(6) 2_757 . ?
C10 N1 C14 116.76(19) . . ?
C10 N1 Cd1 122.85(15) . . ?
C14 N1 Cd1 120.39(14) . . ?
C20 N2 C21 116.3(2) . . ?
C20 N2 Cd1 121.92(17) . 2_667 ?
C21 N2 Cd1 121.18(17) . 2_667 ?
C23 N3 C23 180.0(11) . 2_757 ?
C23 N3 C24 125.1(6) . . ?
C23 N3 C24 54.9(6) 2_757 . ?
C23 N3 C24 54.9(6) . 2_757 ?
C23 N3 C24 125.1(6) 2_757 2_757 ?
C24 N3 C24 179.999(3) . 2_757 ?
C23 N3 C25 58.3(6) . 2_757 ?
C23 N3 C25 121.7(6) 2_757 2_757 ?
C24 N3 C25 67.6(5) . 2_757 ?
C24 N3 C25 112.4(5) 2_757 2_757 ?
C23 N3 C25 121.7(6) . . ?
C23 N3 C25 58.3(6) 2_757 . ?
C24 N3 C25 112.4(5) . . ?
C24 N3 C25 67.6(5) 2_757 . ?
C25 N3 C25 179.998(1) 2_757 . ?
O1 C1 O2 122.9(2) . . ?
O1 C1 C2 117.93(19) . . ?
O2 C1 C2 119.15(19) . . ?
C9 C2 C3 120.1(2) . . ?
C9 C2 C1 120.54(19) . . ?
C3 C2 C1 119.39(19) . . ?
C4 C3 C2 120.09(19) . . ?
C6 C4 C3 119.69(19) . . ?
C6 C4 C5 119.6(2) . . ?
C3 C4 C5 120.73(19) . . ?
O3 C5 O4 122.27(19) . . ?
O3 C5 C4 119.7(2) . . ?
O4 C5 C4 118.00(19) . . ?
C4 C6 C7 120.3(2) . . ?
C9 C7 C6 119.8(2) . . ?
C9 C7 C8 122.50(19) . . ?
C6 C7 C8 117.7(2) . . ?
O5 C8 O6 124.0(2) . . ?
O5 C8 C7 122.6(2) . . ?
O6 C8 C7 113.5(2) . . ?
C7 C9 C2 120.02(19) . . ?
N1 C10 C11 122.6(2) . . ?
C12 C11 C10 120.4(2) . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C15 121.7(2) . . ?
C13 C12 C15 121.3(2) . . ?
C14 C13 C12 119.8(2) . . ?
N1 C14 C13 123.5(2) . . ?
C12 C15 C16 110.42(19) . . ?
C15 C16 C17 113.6(2) . . ?
C18 C17 C16 111.6(2) . . ?
C22 C18 C19 116.5(2) . . ?
C22 C18 C17 122.8(2) . . ?
C19 C18 C17 120.8(2) . . ?
C20 C19 C18 120.1(3) . . ?
N2 C20 C19 123.5(3) . . ?
N2 C21 C22 123.6(2) . . ?
C18 C22 C21 120.1(2) . . ?
C24 C23 N3 65.9(6) 2_757 . ?
C24 C23 O7 55.1(7) 2_757 . ?
N3 C23 O7 120.2(9) . . ?
C24 C23 C25 132.6(9) 2_757 2_757 ?
N3 C23 C25 67.9(6) . 2_757 ?
O7 C23 C25 160.0(12) . 2_757 ?
O7 C24 C23 65.6(7) 2_757 2_757 ?
O7 C24 N3 124.0(8) 2_757 . ?
C23 C24 N3 59.2(6) 2_757 . ?
O7 C24 C25 176.4(9) 2_757 2_757 ?
C23 C24 C25 118.0(8) 2_757 2_757 ?
N3 C24 C25 59.5(4) . 2_757 ?
C23 C25 N3 53.9(5) 2_757 . ?
C23 C25 C24 106.2(6) 2_757 2_757 ?
N3 C25 C24 52.9(4) . 2_757 ?
C26A N4A C27A 118.8(16) . . ?
C26A N4A C28A 120.7(14) . . ?
C27A N4A C28A 120.3(17) . . ?
O8A C26A N4A 123.1(11) . . ?
C26B N4B C27B 123.4(17) . . ?
C26B N4B C28B 120.7(17) . . ?
C27B N4B C28B 116.0(13) . . ?
O8B C26B N4B 122.6(17) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 984359'
#######################################################################
#
#                 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_200

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2804(9)
_cell_length_b                   12.0976(11)
_cell_length_c                   12.6532(11)
_cell_angle_alpha                75.021(1)
_cell_angle_beta                 76.614(1)
_cell_angle_gamma                88.221(1)
_cell_volume                     1478.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    573
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.04

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.612
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13055
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.04
_reflns_number_total             5817
_reflns_number_gt                5388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0422P)²+0.5107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5817
_refine_ls_number_parameters     441
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.602244(14) 0.981680(12) 0.627985(13) 0.01806(7) Uani 1 1 d . . .
O1 O 0.43120(15) 1.10162(14) 0.65045(14) 0.0267(4) Uani 1 1 d . . .
O2 O 0.35730(16) 0.98087(13) 0.57074(13) 0.0231(3) Uani 1 1 d . . .
O3 O -0.15297(16) 0.96200(14) 0.64255(15) 0.0288(4) Uani 1 1 d . . .
O4 O -0.24588(15) 1.12911(14) 0.59956(14) 0.0258(4) Uani 1 1 d . . .
O5 O -0.0274(2) 1.45930(18) 0.6735(2) 0.0608(7) Uani 1 1 d . . .
O6 O 0.19267(17) 1.47716(14) 0.60403(17) 0.0335(4) Uani 1 1 d . . .
H6A H 0.1789 1.5465 0.6017 0.040 Uiso 1 1 calc R . .
O7 O 1.1016(7) -0.0911(6) 0.8622(5) 0.0893(19) Uani 0.50 1 d P . .
N1 N 0.59886(19) 0.78965(15) 0.63477(16) 0.0214(4) Uani 1 1 d . . .
N2 N 0.4478(2) 0.08035(17) 1.17083(17) 0.0284(5) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0661(12) Uani 1 2 d S . .
C1 C 0.3431(2) 1.06629(18) 0.61226(18) 0.0202(5) Uani 1 1 d . . .
C2 C 0.2139(2) 1.12891(18) 0.61736(18) 0.0189(4) Uani 1 1 d . . .
C3 C 0.0995(2) 1.07338(18) 0.61299(18) 0.0186(4) Uani 1 1 d . . .
H3 H 0.1038 0.9972 0.6053 0.022 Uiso 1 1 calc R . .
C4 C -0.0211(2) 1.12948(19) 0.61992(19) 0.0214(5) Uani 1 1 d . . .
C5 C -0.1474(2) 1.06884(19) 0.62054(19) 0.0219(5) Uani 1 1 d . . .
C6 C -0.0260(2) 1.24129(19) 0.6291(2) 0.0239(5) Uani 1 1 d . . .
H6 H -0.1084 1.2797 0.6340 0.029 Uiso 1 1 calc R . .
C7 C 0.0889(2) 1.29784(19) 0.6313(2) 0.0230(5) Uani 1 1 d . . .
C8 C 0.0780(2) 1.4193(2) 0.6380(2) 0.0307(6) Uani 1 1 d . . .
C9 C 0.2088(2) 1.24118(19) 0.62694(19) 0.0212(5) Uani 1 1 d . . .
H9 H 0.2869 1.2788 0.6305 0.025 Uiso 1 1 calc R . .
C10 C 0.4933(2) 0.7361(2) 0.6220(2) 0.0261(5) Uani 1 1 d . . .
H10 H 0.4174 0.7794 0.6083 0.031 Uiso 1 1 calc R . .
C11 C 0.4905(2) 0.6203(2) 0.6279(2) 0.0286(5) Uani 1 1 d . . .
H11 H 0.4139 0.5859 0.6179 0.034 Uiso 1 1 calc R . .
C12 C 0.5985(2) 0.55457(19) 0.64836(19) 0.0243(5) Uani 1 1 d . . .
C13 C 0.7087(2) 0.6107(2) 0.6596(2) 0.0277(5) Uani 1 1 d . . .
H13 H 0.7862 0.5695 0.6723 0.033 Uiso 1 1 calc R . .
C14 C 0.7047(2) 0.7257(2) 0.6521(2) 0.0262(5) Uani 1 1 d . . .
H14 H 0.7812 0.7623 0.6597 0.031 Uiso 1 1 calc R . .
C15 C 0.5957(3) 0.42654(19) 0.6644(2) 0.0295(5) Uani 1 1 d . . .
H15A H 0.6838 0.4026 0.6275 0.035 Uiso 1 1 calc R . .
H15B H 0.5274 0.4051 0.6288 0.035 Uiso 1 1 calc R . .
C16 C 0.5629(3) 0.3655(2) 0.7893(2) 0.0350(6) Uani 1 1 d . . .
H16A H 0.4763 0.3924 0.8257 0.042 Uiso 1 1 calc R . .
H16B H 0.6325 0.3868 0.8237 0.042 Uiso 1 1 calc R . .
C17 C 0.5546(3) 0.2353(2) 0.8132(2) 0.0350(6) Uani 1 1 d . . .
H17A H 0.4864 0.2133 0.7779 0.042 Uiso 1 1 calc R . .
H17B H 0.6419 0.2074 0.7792 0.042 Uiso 1 1 calc R . .
C18 C 0.5188(3) 0.17964(19) 0.9372(2) 0.0307(6) Uani 1 1 d . . .
C19 C 0.3908(3) 0.1857(3) 1.0004(2) 0.0424(7) Uani 1 1 d . . .
H19 H 0.3240 0.2242 0.9651 0.051 Uiso 1 1 calc R . .
C20 C 0.3600(3) 0.1357(2) 1.1152(2) 0.0404(7) Uani 1 1 d . . .
H20 H 0.2713 0.1412 1.1565 0.048 Uiso 1 1 calc R . .
C21 C 0.5711(3) 0.0744(2) 1.1096(2) 0.0356(6) Uani 1 1 d . . .
H21 H 0.6359 0.0350 1.1469 0.043 Uiso 1 1 calc R . .
C22 C 0.6096(3) 0.1224(2) 0.9949(2) 0.0363(6) Uani 1 1 d . . .
H22 H 0.6990 0.1159 0.9558 0.044 Uiso 1 1 calc R . .
C23 C 1.0609(14) 0.0089(12) 0.8940(8) 0.115(4) Uani 0.50 1 d P . .
C24 C 0.9723(10) 0.0977(8) 1.0451(8) 0.079(2) Uani 0.50 1 d P . .
C25 C 0.9308(11) -0.1081(8) 1.0778(8) 0.089(3) Uani 0.50 1 d P . .
O8A O 0.1183(7) 0.3421(6) 1.0584(5) 0.089(3) Uani 0.494(8) 1 d P A 1
N4A N 0.1723(19) 0.520(2) 0.9758(17) 0.070(5) Uani 0.494(8) 1 d P A 1
C26A C 0.1398(13) 0.4392(12) 1.0657(10) 0.076(3) Uani 0.494(8) 1 d P A 1
H26A H 0.1323 0.4538 1.1371 0.091 Uiso 0.494(8) 1 calc PR A 1
C27A C 0.178(2) 0.507(2) 0.8669(12) 0.126(8) Uani 0.494(8) 1 d P A 1
H27A H 0.2259 0.4380 0.8575 0.190 Uiso 0.494(8) 1 calc PR A 1
H27B H 0.2253 0.5742 0.8108 0.190 Uiso 0.494(8) 1 calc PR A 1
H27C H 0.0871 0.5015 0.8569 0.190 Uiso 0.494(8) 1 calc PR A 1
C28A C 0.193(3) 0.6394(16) 0.981(2) 0.194(12) Uani 0.494(8) 1 d P A 1
H28A H 0.1627 0.6442 1.0593 0.290 Uiso 0.494(8) 1 calc PR A 1
H28B H 0.1409 0.6912 0.9345 0.290 Uiso 0.494(8) 1 calc PR A 1
H28C H 0.2878 0.6616 0.9537 0.290 Uiso 0.494(8) 1 calc PR A 1
O8B O 0.1424(8) 0.3588(6) 0.9016(7) 0.107(3) Uani 0.506(8) 1 d P A 2
N4B N 0.2122(18) 0.5149(19) 0.9487(17) 0.060(4) Uani 0.506(8) 1 d P A 2
C26B C 0.1689(12) 0.4585(9) 0.8844(9) 0.102(7) Uani 0.506(8) 1 d P A 2
H26B H 0.1574 0.5049 0.8143 0.122 Uiso 0.506(8) 1 calc PR A 2
H2W1 H 0.2121 1.7424 0.5432 0.049(10) Uiso 1 1 d RD . .
H1W1 H 0.1246 1.7156 0.6436 0.053(10) Uiso 1 1 d RD . .
H1W2 H -0.0419 0.8442 0.7083 0.051(10) Uiso 1 1 d RD . .
H2W2 H -0.0219 0.7560 0.7900 0.11(2) Uiso 1 1 d RD . .
C27B C 0.2169(13) 0.4481(11) 1.0620(10) 0.076(3) Uani 0.506(8) 1 d P A 2
H27D H 0.1698 0.3741 1.0786 0.113 Uiso 0.506(8) 1 calc PR A 2
H27E H 0.1736 0.4899 1.1169 0.113 Uiso 0.506(8) 1 calc PR A 2
H27F H 0.3103 0.4353 1.0665 0.113 Uiso 0.506(8) 1 calc PR A 2
C28B C 0.254(2) 0.6322(16) 0.9186(15) 0.121(7) Uani 0.506(8) 1 d P A 2
H28D H 0.2384 0.6696 0.8441 0.182 Uiso 0.506(8) 1 calc PR A 2
H28E H 0.3491 0.6379 0.9168 0.182 Uiso 0.506(8) 1 calc PR A 2
H28F H 0.2021 0.6699 0.9741 0.182 Uiso 0.506(8) 1 calc PR A 2
O1W O 0.18436(19) 1.69134(15) 0.59746(17) 0.0360(4) Uani 1 1 d D . .
O2W O 0.0045(2) 0.78950(19) 0.7372(2) 0.0514(5) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2586(16) . ?
Cd1 N1 2.3035(18) . ?
Cd1 O4 2.3086(15) 1_655 ?
Cd1 O2 2.3748(16) 2_676 ?
Cd1 N2 2.395(2) 2_667 ?
Cd1 O3 2.5648(17) 1_655 ?
O1 C1 1.253(3) . ?
O2 C1 1.265(3) . ?
O2 Cd1 2.3748(16) 2_676 ?
O3 C5 1.250(3) . ?
O3 Cd1 2.5648(17) 1_455 ?
O4 C5 1.267(3) . ?
O4 Cd1 2.3085(15) 1_455 ?
O5 C8 1.210(3) . ?
O6 C8 1.313(3) . ?
O7 C24 1.226(11) 2_757 ?
O7 C23 1.394(13) . ?
N1 C14 1.342(3) . ?
N1 C10 1.343(3) . ?
N2 C20 1.331(3) . ?
N2 C21 1.334(3) . ?
N2 Cd1 2.395(2) 2_667 ?
N3 C23 1.320(9) 2_757 ?
N3 C23 1.320(9) . ?
N3 C24 1.433(9) . ?
N3 C24 1.433(9) 2_757 ?
N3 C25 1.501(8) . ?
N3 C25 1.501(8) 2_757 ?
C1 C2 1.505(3) . ?
C2 C9 1.393(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.391(3) . ?
C4 C6 1.386(3) . ?
C4 C5 1.508(3) . ?
C6 C7 1.393(3) . ?
C7 C9 1.388(3) . ?
C7 C8 1.493(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.391(3) . ?
C12 C15 1.510(3) . ?
C13 C14 1.370(3) . ?
C15 C16 1.525(3) . ?
C16 C17 1.527(3) . ?
C17 C18 1.501(3) . ?
C18 C19 1.383(4) . ?
C18 C22 1.377(4) . ?
C19 C20 1.386(4) . ?
C21 C22 1.383(4) . ?
C23 C24 1.329(15) 2_757 ?
C23 C25 1.347(15) 2_757 ?
C24 O7 1.226(11) 2_757 ?
C24 C23 1.329(15) 2_757 ?
C24 C25 1.617(14) 2_757 ?
C25 C23 1.347(15) 2_757 ?
C25 C24 1.617(14) 2_757 ?
O8A C26A 1.233(15) . ?
N4A C26A 1.28(3) . ?
N4A C27A 1.41(3) . ?
N4A C28A 1.49(3) . ?
O8B C26B 1.198(13) . ?
N4B C26B 1.34(2) . ?
N4B C28B 1.42(3) . ?
N4B C27B 1.46(3) . ?

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 Cd1 N1 129.88(6) . . ?
O1 Cd1 O4 90.45(6) . 1_655 ?
N1 Cd1 O4 139.67(6) . 1_655 ?
O1 Cd1 O2 97.00(6) . 2_676 ?
N1 Cd1 O2 87.54(6) . 2_676 ?
O4 Cd1 O2 87.26(6) 1_655 2_676 ?
O1 Cd1 N2 85.90(7) . 2_667 ?
N1 Cd1 N2 85.41(7) . 2_667 ?
O4 Cd1 N2 99.53(6) 1_655 2_667 ?
O2 Cd1 N2 172.62(6) 2_676 2_667 ?
O1 Cd1 O3 140.18(5) . 1_655 ?
N1 Cd1 O3 87.74(6) . 1_655 ?
O4 Cd1 O3 53.40(5) 1_655 1_655 ?
O2 Cd1 O3 97.20(6) 2_676 1_655 ?
N2 Cd1 O3 84.70(7) 2_667 1_655 ?
C1 O1 Cd1 105.20(14) . . ?
C1 O2 Cd1 117.27(14) . 2_676 ?
C5 O3 Cd1 86.52(13) . 1_455 ?
C5 O4 Cd1 98.01(13) . 1_455 ?
C24 O7 C23 60.5(6) 2_757 . ?
C14 N1 C10 116.77(19) . . ?
C14 N1 Cd1 120.56(14) . . ?
C10 N1 Cd1 122.67(15) . . ?
C20 N2 C21 116.2(2) . . ?
C20 N2 Cd1 122.02(17) . 2_667 ?
C21 N2 Cd1 121.19(17) . 2_667 ?
C23 N3 C23 179.999(3) 2_757 . ?
C23 N3 C24 57.5(7) 2_757 . ?
C23 N3 C24 122.5(7) . . ?
C23 N3 C24 122.5(7) 2_757 2_757 ?
C23 N3 C24 57.5(7) . 2_757 ?
C24 N3 C24 180.000(2) . 2_757 ?
C23 N3 C25 56.6(6) 2_757 . ?
C23 N3 C25 123.4(6) . . ?
C24 N3 C25 113.2(6) . . ?
C24 N3 C25 66.8(6) 2_757 . ?
C23 N3 C25 123.4(6) 2_757 2_757 ?
C23 N3 C25 56.6(6) . 2_757 ?
C24 N3 C25 66.8(6) . 2_757 ?
C24 N3 C25 113.2(6) 2_757 2_757 ?
C25 N3 C25 179.998(2) . 2_757 ?
O1 C1 O2 123.3(2) . . ?
O1 C1 C2 117.74(19) . . ?
O2 C1 C2 118.91(19) . . ?
C9 C2 C3 120.4(2) . . ?
C9 C2 C1 120.27(19) . . ?
C3 C2 C1 119.37(19) . . ?
C4 C3 C2 119.93(19) . . ?
C6 C4 C3 119.68(19) . . ?
C6 C4 C5 119.6(2) . . ?
C3 C4 C5 120.66(19) . . ?
O3 C5 O4 122.0(2) . . ?
O3 C5 C4 119.9(2) . . ?
O4 C5 C4 118.1(2) . . ?
C4 C6 C7 120.5(2) . . ?
C9 C7 C6 119.9(2) . . ?
C9 C7 C8 122.11(19) . . ?
C6 C7 C8 117.9(2) . . ?
O5 C8 O6 123.6(2) . . ?
O5 C8 C7 122.4(2) . . ?
O6 C8 C7 114.0(2) . . ?
C7 C9 C2 119.57(19) . . ?
N1 C10 C11 122.6(2) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 C13 117.0(2) . . ?
C11 C12 C15 122.0(2) . . ?
C13 C12 C15 121.0(2) . . ?
C14 C13 C12 119.6(2) . . ?
N1 C14 C13 123.8(2) . . ?
C12 C15 C16 110.14(19) . . ?
C15 C16 C17 113.6(2) . . ?
C18 C17 C16 111.4(2) . . ?
C19 C18 C22 116.3(2) . . ?
C19 C18 C17 120.7(3) . . ?
C22 C18 C17 123.0(3) . . ?
C18 C19 C20 120.0(3) . . ?
N2 C20 C19 123.6(3) . . ?
N2 C21 C22 123.5(3) . . ?
C21 C22 C18 120.3(3) . . ?
N3 C23 C24 65.5(7) . 2_757 ?
N3 C23 C25 68.5(6) . 2_757 ?
C24 C23 C25 132.5(9) 2_757 2_757 ?
N3 C23 O7 118.2(10) . . ?
C24 C23 O7 53.5(7) 2_757 . ?
C25 C23 O7 159.3(13) 2_757 . ?
O7 C24 C23 66.0(7) 2_757 2_757 ?
O7 C24 N3 122.1(8) 2_757 . ?
C23 C24 N3 57.0(6) 2_757 . ?
O7 C24 C25 179.2(10) 2_757 2_757 ?
C23 C24 C25 114.7(8) 2_757 2_757 ?
N3 C24 C25 58.6(5) . 2_757 ?
C23 C25 N3 54.9(5) 2_757 . ?
C23 C25 C24 108.8(7) 2_757 2_757 ?
N3 C25 C24 54.6(4) . 2_757 ?
C26A N4A C27A 124(2) . . ?
C26A N4A C28A 120.5(19) . . ?
C27A N4A C28A 115(2) . . ?
O8A C26A N4A 118.9(15) . . ?
C26B N4B C28B 127(2) . . ?
C26B N4B C27B 116.2(17) . . ?
C28B N4B C27B 116.8(17) . . ?
O8B C26B N4B 130.1(13) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 984360'
#######################################################################
#
#                 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_220

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2816(9)
_cell_length_b                   12.0994(10)
_cell_length_c                   12.6836(11)
_cell_angle_alpha                74.861(1)
_cell_angle_beta                 76.591(1)
_cell_angle_gamma                88.222(1)
_cell_volume                     1480.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    575
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13046
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5808
_reflns_number_gt                5349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0339P)²+0.6164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5808
_refine_ls_number_parameters     449
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.602092(15) 0.981390(12) 0.627996(13) 0.01983(6) Uani 1 1 d . . .
O1 O 0.43098(16) 1.10128(14) 0.65035(14) 0.0295(4) Uani 1 1 d . . .
O2 O 0.35748(16) 0.98092(13) 0.57042(14) 0.0256(4) Uani 1 1 d . . .
O3 O -0.15310(16) 0.96169(14) 0.64252(15) 0.0312(4) Uani 1 1 d . . .
O4 O -0.24595(15) 1.12869(14) 0.59927(15) 0.0285(4) Uani 1 1 d . . .
O5 O -0.0275(2) 1.45916(18) 0.6719(3) 0.0677(8) Uani 1 1 d . . .
O6 O 0.19291(17) 1.47682(14) 0.60400(17) 0.0374(4) Uani 1 1 d . . .
H6A H 0.1798 1.5448 0.6044 0.045 Uiso 1 1 calc R . .
O7 O 1.0985(8) -0.0921(6) 0.8632(6) 0.104(2) Uani 0.50 1 d PD . .
N1 N 0.59851(19) 0.78921(16) 0.63507(16) 0.0242(4) Uani 1 1 d . . .
N2 N 0.4481(2) 0.08055(17) 1.17101(17) 0.0314(5) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0734(13) Uani 1 2 d S . .
C1 C 0.3426(2) 1.06600(18) 0.61236(18) 0.0211(5) Uani 1 1 d . . .
C2 C 0.2140(2) 1.12847(18) 0.61715(18) 0.0200(4) Uani 1 1 d . . .
C3 C 0.0992(2) 1.07320(18) 0.61283(18) 0.0203(4) Uani 1 1 d . . .
H3 H 0.1033 0.9978 0.6054 0.024 Uiso 1 1 calc R . .
C4 C -0.0214(2) 1.12931(19) 0.61946(19) 0.0229(5) Uani 1 1 d . . .
C5 C -0.1476(2) 1.0687(2) 0.62024(19) 0.0242(5) Uani 1 1 d . . .
C6 C -0.0259(2) 1.2412(2) 0.6281(2) 0.0260(5) Uani 1 1 d . . .
H6 H -0.1071 1.2796 0.6320 0.031 Uiso 1 1 calc R . .
C7 C 0.0890(2) 1.29748(19) 0.6309(2) 0.0247(5) Uani 1 1 d . . .
C8 C 0.0779(2) 1.4191(2) 0.6375(2) 0.0340(6) Uani 1 1 d . . .
C9 C 0.2089(2) 1.24093(19) 0.62641(19) 0.0224(5) Uani 1 1 d . . .
H9 H 0.2862 1.2782 0.6296 0.027 Uiso 1 1 calc R . .
C10 C 0.4937(2) 0.7358(2) 0.6220(2) 0.0290(5) Uani 1 1 d . . .
H10 H 0.4187 0.7787 0.6083 0.035 Uiso 1 1 calc R . .
C11 C 0.4909(2) 0.6200(2) 0.6278(2) 0.0316(6) Uani 1 1 d . . .
H11 H 0.4152 0.5861 0.6176 0.038 Uiso 1 1 calc R . .
C12 C 0.5983(2) 0.55425(19) 0.64831(19) 0.0253(5) Uani 1 1 d . . .
C13 C 0.7082(3) 0.6101(2) 0.6601(2) 0.0301(5) Uani 1 1 d . . .
H13 H 0.7846 0.5691 0.6730 0.036 Uiso 1 1 calc R . .
C14 C 0.7046(2) 0.7253(2) 0.6528(2) 0.0294(5) Uani 1 1 d . . .
H14 H 0.7802 0.7614 0.6605 0.035 Uiso 1 1 calc R . .
C15 C 0.5957(3) 0.4263(2) 0.6645(2) 0.0322(6) Uani 1 1 d . . .
H15A H 0.6830 0.4028 0.6281 0.039 Uiso 1 1 calc R . .
H15B H 0.5283 0.4051 0.6292 0.039 Uiso 1 1 calc R . .
C16 C 0.5629(3) 0.3649(2) 0.7887(2) 0.0378(6) Uani 1 1 d . . .
H16A H 0.4772 0.3915 0.8245 0.045 Uiso 1 1 calc R . .
H16B H 0.6316 0.3862 0.8227 0.045 Uiso 1 1 calc R . .
C17 C 0.5545(3) 0.2347(2) 0.8134(2) 0.0389(7) Uani 1 1 d . . .
H17A H 0.4870 0.2127 0.7788 0.047 Uiso 1 1 calc R . .
H17B H 0.6409 0.2071 0.7801 0.047 Uiso 1 1 calc R . .
C18 C 0.5185(3) 0.1793(2) 0.9375(2) 0.0326(6) Uani 1 1 d . . .
C19 C 0.3906(3) 0.1842(3) 1.0006(2) 0.0470(7) Uani 1 1 d . . .
H19 H 0.3241 0.2216 0.9657 0.056 Uiso 1 1 calc R . .
C20 C 0.3599(3) 0.1343(3) 1.1149(2) 0.0449(7) Uani 1 1 d . . .
H20 H 0.2717 0.1385 1.1554 0.054 Uiso 1 1 calc R . .
C21 C 0.5718(3) 0.0758(2) 1.1099(2) 0.0397(6) Uani 1 1 d . . .
H21 H 0.6366 0.0380 1.1468 0.048 Uiso 1 1 calc R . .
C22 C 0.6096(3) 0.1237(2) 0.9952(2) 0.0401(6) Uani 1 1 d . . .
H22 H 0.6983 0.1181 0.9564 0.048 Uiso 1 1 calc R . .
C23 C 1.0560(14) 0.0053(11) 0.8931(8) 0.129(5) Uani 0.50 1 d PD . .
C24 C 0.9754(11) 0.0999(10) 1.0419(9) 0.097(3) Uani 0.50 1 d P . .
C25 C 0.9314(12) -0.1079(9) 1.0808(9) 0.103(3) Uani 0.50 1 d P . .
O8A O 0.1185(8) 0.3419(6) 1.0573(6) 0.113(4) Uani 0.509(9) 1 d P A 1
N4A N 0.177(2) 0.520(2) 0.9752(19) 0.085(6) Uani 0.509(9) 1 d P A 1
C26A C 0.1468(16) 0.4388(14) 1.0622(12) 0.091(4) Uani 0.509(9) 1 d P A 1
H26A H 0.1456 0.4519 1.1323 0.109 Uiso 0.509(9) 1 calc PR A 1
C27A C 0.180(2) 0.502(3) 0.8689(12) 0.179(13) Uani 0.509(9) 1 d P A 1
H27A H 0.2431 0.4436 0.8549 0.268 Uiso 0.509(9) 1 calc PR A 1
H27B H 0.2062 0.5729 0.8112 0.268 Uiso 0.509(9) 1 calc PR A 1
H27C H 0.0912 0.4773 0.8676 0.268 Uiso 0.509(9) 1 calc PR A 1
C28A C 0.195(3) 0.6381(19) 0.977(3) 0.27(2) Uani 0.509(9) 1 d P A 1
H28A H 0.1732 0.6436 1.0537 0.405 Uiso 0.509(9) 1 calc PR A 1
H28B H 0.1362 0.6861 0.9354 0.405 Uiso 0.509(9) 1 calc PR A 1
H28C H 0.2871 0.6634 0.9419 0.405 Uiso 0.509(9) 1 calc PR A 1
O8B O 0.1422(9) 0.3584(6) 0.9031(8) 0.118(4) Uani 0.491(9) 1 d P A 2
N4B N 0.213(3) 0.514(2) 0.9473(18) 0.069(5) Uani 0.491(9) 1 d P A 2
C26B C 0.1681(19) 0.4646(19) 0.8815(18) 0.132(9) Uani 0.491(9) 1 d P A 2
H26B H 0.1542 0.5114 0.8134 0.159 Uiso 0.491(9) 1 calc PR A 2
C27B C 0.2223(16) 0.4503(14) 1.0611(12) 0.087(4) Uani 0.491(9) 1 d P A 2
H27D H 0.1811 0.3746 1.0790 0.131 Uiso 0.491(9) 1 calc PR A 2
H27E H 0.1765 0.4908 1.1150 0.131 Uiso 0.491(9) 1 calc PR A 2
H27F H 0.3157 0.4432 1.0643 0.131 Uiso 0.491(9) 1 calc PR A 2
C28B C 0.256(3) 0.631(2) 0.9181(18) 0.132(9) Uani 0.491(9) 1 d P A 2
H28D H 0.2414 0.6696 0.8448 0.198 Uiso 0.491(9) 1 calc PR A 2
H28E H 0.3511 0.6355 0.9160 0.198 Uiso 0.491(9) 1 calc PR A 2
H28F H 0.2065 0.6683 0.9735 0.198 Uiso 0.491(9) 1 calc PR A 2
O1W O 0.1844(2) 1.69130(16) 0.59821(19) 0.0391(5) Uani 1 1 d D . .
O2W O 0.0041(2) 0.78896(19) 0.7378(2) 0.0575(6) Uani 1 1 d D . .
H2W1 H 0.210(3) 1.738(2) 0.5361(18) 0.055(11) Uiso 1 1 d D . .
H1W1 H 0.121(3) 1.718(3) 0.637(2) 0.053(10) Uiso 1 1 d D . .
H1W2 H -0.034(3) 0.846(2) 0.707(2) 0.049(10) Uiso 1 1 d D . .
H2W2 H -0.0327 0.7329 0.7816 0.050 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2594(16) . ?
Cd1 N1 2.3046(18) . ?
Cd1 O4 2.3065(15) 1_655 ?
Cd1 O2 2.3751(16) 2_676 ?
Cd1 N2 2.396(2) 2_667 ?
Cd1 O3 2.5653(17) 1_655 ?
O1 C1 1.255(3) . ?
O2 C1 1.267(3) . ?
O2 Cd1 2.3751(16) 2_676 ?
O3 C5 1.251(3) . ?
O3 Cd1 2.5653(17) 1_455 ?
O4 C5 1.265(3) . ?
O4 Cd1 2.3065(15) 1_455 ?
O5 C8 1.208(3) . ?
O6 C8 1.315(3) . ?
O7 C24 1.247(12) 2_757 ?
O7 C23 1.359(12) . ?
N1 C10 1.338(3) . ?
N1 C14 1.345(3) . ?
N2 C20 1.330(4) . ?
N2 C21 1.336(3) . ?
N2 Cd1 2.396(2) 2_667 ?
N3 C23 1.329(9) . ?
N3 C23 1.330(9) 2_757 ?
N3 C24 1.436(11) . ?
N3 C24 1.436(11) 2_757 ?
N3 C25 1.508(9) 2_757 ?
N3 C25 1.508(9) . ?
C1 C2 1.500(3) . ?
C2 C3 1.393(3) . ?
C2 C9 1.394(3) . ?
C3 C4 1.391(3) . ?
C4 C6 1.385(3) . ?
C4 C5 1.506(3) . ?
C6 C7 1.394(3) . ?
C7 C9 1.388(3) . ?
C7 C8 1.495(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.375(3) . ?
C12 C13 1.390(3) . ?
C12 C15 1.508(3) . ?
C13 C14 1.373(3) . ?
C15 C16 1.519(4) . ?
C16 C17 1.525(3) . ?
C17 C18 1.503(3) . ?
C18 C22 1.374(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.382(4) . ?
C21 C22 1.384(4) . ?
C23 C24 1.326(15) 2_757 ?
C23 C25 1.382(15) 2_757 ?
C24 O7 1.247(12) 2_757 ?
C24 C23 1.326(15) 2_757 ?
C24 C25 1.608(15) 2_757 ?
C25 C23 1.382(15) 2_757 ?
C25 C24 1.608(15) 2_757 ?
O8A C26A 1.237(17) . ?
N4A C26A 1.25(3) . ?
N4A C27A 1.41(3) . ?
N4A C28A 1.45(3) . ?
O8B C26B 1.27(2) . ?
N4B C26B 1.31(3) . ?
N4B C28B 1.42(3) . ?
N4B C27B 1.47(3) . ?

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 Cd1 N1 129.82(6) . . ?
O1 Cd1 O4 90.53(6) . 1_655 ?
N1 Cd1 O4 139.64(6) . 1_655 ?
O1 Cd1 O2 97.01(6) . 2_676 ?
N1 Cd1 O2 87.52(6) . 2_676 ?
O4 Cd1 O2 87.26(6) 1_655 2_676 ?
O1 Cd1 N2 85.80(7) . 2_667 ?
N1 Cd1 N2 85.53(7) . 2_667 ?
O4 Cd1 N2 99.48(7) 1_655 2_667 ?
O2 Cd1 N2 172.71(6) 2_676 2_667 ?
O1 Cd1 O3 140.20(5) . 1_655 ?
N1 Cd1 O3 87.77(6) . 1_655 ?
O4 Cd1 O3 53.36(5) 1_655 1_655 ?
O2 Cd1 O3 97.22(6) 2_676 1_655 ?
N2 Cd1 O3 84.71(7) 2_667 1_655 ?
C1 O1 Cd1 105.29(14) . . ?
C1 O2 Cd1 117.61(14) . 2_676 ?
C5 O3 Cd1 86.44(13) . 1_455 ?
C5 O4 Cd1 98.16(13) . 1_455 ?
C24 O7 C23 61.0(7) 2_757 . ?
C10 N1 C14 116.8(2) . . ?
C10 N1 Cd1 122.82(16) . . ?
C14 N1 Cd1 120.33(14) . . ?
C20 N2 C21 116.0(2) . . ?
C20 N2 Cd1 122.24(18) . 2_667 ?
C21 N2 Cd1 121.20(18) . 2_667 ?
C23 N3 C23 180.0(12) . 2_757 ?
C23 N3 C24 122.9(7) . . ?
C23 N3 C24 57.1(7) 2_757 . ?
C23 N3 C24 57.1(7) . 2_757 ?
C23 N3 C24 122.9(7) 2_757 2_757 ?
C24 N3 C24 179.998(3) . 2_757 ?
C23 N3 C25 57.9(7) . 2_757 ?
C23 N3 C25 122.1(7) 2_757 2_757 ?
C24 N3 C25 66.1(6) . 2_757 ?
C24 N3 C25 113.9(6) 2_757 2_757 ?
C23 N3 C25 122.1(7) . . ?
C23 N3 C25 57.9(7) 2_757 . ?
C24 N3 C25 113.9(6) . . ?
C24 N3 C25 66.1(6) 2_757 . ?
C25 N3 C25 179.999(2) 2_757 . ?
O1 C1 O2 123.1(2) . . ?
O1 C1 C2 117.85(19) . . ?
O2 C1 C2 119.06(19) . . ?
C3 C2 C9 120.1(2) . . ?
C3 C2 C1 119.54(19) . . ?
C9 C2 C1 120.34(19) . . ?
C4 C3 C2 120.2(2) . . ?
C6 C4 C3 119.50(19) . . ?
C6 C4 C5 119.8(2) . . ?
C3 C4 C5 120.7(2) . . ?
O3 C5 O4 122.0(2) . . ?
O3 C5 C4 119.8(2) . . ?
O4 C5 C4 118.2(2) . . ?
C4 C6 C7 120.6(2) . . ?
C9 C7 C6 120.0(2) . . ?
C9 C7 C8 122.2(2) . . ?
C6 C7 C8 117.8(2) . . ?
O5 C8 O6 123.7(2) . . ?
O5 C8 C7 122.4(2) . . ?
O6 C8 C7 113.8(2) . . ?
C7 C9 C2 119.64(19) . . ?
N1 C10 C11 122.8(2) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C15 122.2(2) . . ?
C13 C12 C15 120.8(2) . . ?
C14 C13 C12 119.8(2) . . ?
N1 C14 C13 123.3(2) . . ?
C12 C15 C16 110.32(19) . . ?
C15 C16 C17 114.1(2) . . ?
C18 C17 C16 111.5(2) . . ?
C22 C18 C19 116.2(2) . . ?
C22 C18 C17 122.8(3) . . ?
C19 C18 C17 121.0(3) . . ?
C18 C19 C20 120.1(3) . . ?
N2 C20 C19 123.8(3) . . ?
N2 C21 C22 123.3(3) . . ?
C18 C22 C21 120.5(3) . . ?
C24 C23 N3 65.5(7) 2_757 . ?
C24 C23 O7 55.4(8) 2_757 . ?
N3 C23 O7 119.6(10) . . ?
C24 C23 C25 131.3(10) 2_757 2_757 ?
N3 C23 C25 67.6(7) . 2_757 ?
O7 C23 C25 156.4(14) . 2_757 ?
O7 C24 C23 63.7(8) 2_757 2_757 ?
O7 C24 N3 119.9(10) 2_757 . ?
C23 C24 N3 57.4(7) 2_757 . ?
O7 C24 C25 178.7(10) 2_757 2_757 ?
C23 C24 C25 115.5(10) 2_757 2_757 ?
N3 C24 C25 59.1(6) . 2_757 ?
C23 C25 N3 54.6(5) 2_757 . ?
C23 C25 C24 108.4(8) 2_757 2_757 ?
N3 C25 C24 54.8(5) . 2_757 ?
C26A N4A C27A 120(2) . . ?
C26A N4A C28A 123(2) . . ?
C27A N4A C28A 116(2) . . ?
O8A C26A N4A 121.0(16) . . ?
C26B N4B C28B 125(2) . . ?
C26B N4B C27B 121(2) . . ?
C28B N4B C27B 113.8(19) . . ?
O8B C26B N4B 125(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 984361'
#######################################################################
#
#                 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_240

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2837(10)
_cell_length_b                   12.1048(12)
_cell_length_c                   12.7112(13)
_cell_angle_alpha                74.721(1)
_cell_angle_beta                 76.586(2)
_cell_angle_gamma                88.227(2)
_cell_volume                     1484.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    509
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.03

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13102
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.03
_reflns_number_total             5822
_reflns_number_gt                5330
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0329P)²+0.6193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5822
_refine_ls_number_parameters     443
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.602019(15) 0.981114(13) 0.627972(14) 0.02153(7) Uani 1 1 d . . .
O1 O 0.43093(16) 1.10088(15) 0.65020(15) 0.0317(4) Uani 1 1 d . . .
O2 O 0.35737(16) 0.98079(14) 0.57040(14) 0.0277(4) Uani 1 1 d . . .
O3 O -0.15315(17) 0.96159(15) 0.64249(16) 0.0338(4) Uani 1 1 d . . .
O4 O -0.24588(16) 1.12855(15) 0.59911(15) 0.0318(4) Uani 1 1 d . . .
O5 O -0.0272(2) 1.4590(2) 0.6704(3) 0.0753(9) Uani 1 1 d . . .
O6 O 0.19289(18) 1.47618(15) 0.60507(19) 0.0416(5) Uani 1 1 d . . .
H6A H 0.1791 1.5455 0.5969 0.050 Uiso 1 1 calc R . .
O7 O 1.0951(10) -0.0929(7) 0.8643(7) 0.122(3) Uani 0.50 1 d PD . .
N1 N 0.59859(19) 0.78894(16) 0.63498(17) 0.0257(4) Uani 1 1 d . . .
N2 N 0.4485(2) 0.08108(18) 1.17108(18) 0.0332(5) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0819(15) Uani 1 2 d S . .
C1 C 0.3427(2) 1.0657(2) 0.61190(19) 0.0225(5) Uani 1 1 d . . .
C2 C 0.2140(2) 1.12835(19) 0.61701(19) 0.0216(5) Uani 1 1 d . . .
C3 C 0.0991(2) 1.07308(19) 0.61274(19) 0.0221(5) Uani 1 1 d . . .
H3 H 0.1030 0.9977 0.6055 0.027 Uiso 1 1 calc R . .
C4 C -0.0207(2) 1.1291(2) 0.6191(2) 0.0246(5) Uani 1 1 d . . .
C5 C -0.1477(2) 1.0683(2) 0.6199(2) 0.0261(5) Uani 1 1 d . . .
C6 C -0.0258(2) 1.2408(2) 0.6276(2) 0.0280(5) Uani 1 1 d . . .
H6 H -0.1072 1.2788 0.6317 0.034 Uiso 1 1 calc R . .
C7 C 0.0891(2) 1.2976(2) 0.6303(2) 0.0267(5) Uani 1 1 d . . .
C8 C 0.0781(3) 1.4186(2) 0.6370(3) 0.0364(6) Uani 1 1 d . . .
C9 C 0.2086(2) 1.24044(19) 0.6259(2) 0.0238(5) Uani 1 1 d . . .
H9 H 0.2860 1.2777 0.6290 0.029 Uiso 1 1 calc R . .
C10 C 0.4937(3) 0.7353(2) 0.6218(2) 0.0318(6) Uani 1 1 d . . .
H10 H 0.4188 0.7782 0.6080 0.038 Uiso 1 1 calc R . .
C11 C 0.4911(3) 0.6198(2) 0.6276(2) 0.0339(6) Uani 1 1 d . . .
H11 H 0.4156 0.5860 0.6173 0.041 Uiso 1 1 calc R . .
C12 C 0.5989(3) 0.5537(2) 0.6484(2) 0.0284(5) Uani 1 1 d . . .
C13 C 0.7081(3) 0.6100(2) 0.6604(2) 0.0338(6) Uani 1 1 d . . .
H13 H 0.7847 0.5692 0.6734 0.041 Uiso 1 1 calc R . .
C14 C 0.7042(3) 0.7249(2) 0.6532(2) 0.0318(6) Uani 1 1 d . . .
H14 H 0.7795 0.7609 0.6615 0.038 Uiso 1 1 calc R . .
C15 C 0.5957(3) 0.4259(2) 0.6650(2) 0.0356(6) Uani 1 1 d . . .
H15A H 0.6829 0.4022 0.6289 0.043 Uiso 1 1 calc R . .
H15B H 0.5283 0.4050 0.6297 0.043 Uiso 1 1 calc R . .
C16 C 0.5625(3) 0.3643(2) 0.7889(2) 0.0421(7) Uani 1 1 d . . .
H16A H 0.4765 0.3905 0.8244 0.051 Uiso 1 1 calc R . .
H16B H 0.6308 0.3857 0.8231 0.051 Uiso 1 1 calc R . .
C17 C 0.5547(3) 0.2343(2) 0.8136(2) 0.0431(7) Uani 1 1 d . . .
H17A H 0.4873 0.2120 0.7792 0.052 Uiso 1 1 calc R . .
H17B H 0.6412 0.2070 0.7803 0.052 Uiso 1 1 calc R . .
C18 C 0.5189(3) 0.1787(2) 0.9377(2) 0.0361(6) Uani 1 1 d . . .
C19 C 0.3909(4) 0.1825(3) 1.0003(3) 0.0529(8) Uani 1 1 d . . .
H19 H 0.3242 0.2185 0.9650 0.063 Uiso 1 1 calc R . .
C20 C 0.3600(3) 0.1338(3) 1.1146(3) 0.0506(8) Uani 1 1 d . . .
H20 H 0.2718 0.1381 1.1548 0.061 Uiso 1 1 calc R . .
C21 C 0.5717(3) 0.0769(3) 1.1106(2) 0.0446(7) Uani 1 1 d . . .
H21 H 0.6364 0.0397 1.1477 0.053 Uiso 1 1 calc R . .
C22 C 0.6101(3) 0.1244(3) 0.9956(2) 0.0451(7) Uani 1 1 d . . .
H22 H 0.6990 0.1193 0.9573 0.054 Uiso 1 1 calc R . .
C23 C 1.0545(16) 0.0061(13) 0.8932(9) 0.136(5) Uani 0.50 1 d PD . .
C24 C 0.9781(13) 0.1022(12) 1.0396(11) 0.114(4) Uani 0.50 1 d P . .
C25 C 0.9360(13) -0.1053(11) 1.0822(9) 0.116(4) Uani 0.50 1 d P . .
O8A O 0.1179(9) 0.3408(8) 1.0565(7) 0.149(5) Uani 0.530(10) 1 d P A 1
N4A N 0.183(2) 0.5233(17) 0.9689(19) 0.089(6) Uani 0.530(10) 1 d P A 1
C26A C 0.1513(19) 0.447(2) 1.0643(15) 0.122(7) Uani 0.530(10) 1 d P A 1
H26A H 0.1513 0.4622 1.1329 0.147 Uiso 0.530(10) 1 calc PR A 1
C27A C 0.175(2) 0.505(3) 0.8690(11) 0.221(15) Uani 0.530(10) 1 d P A 1
H27A H 0.2347 0.4447 0.8531 0.331 Uiso 0.530(10) 1 calc PR A 1
H27B H 0.1998 0.5746 0.8095 0.331 Uiso 0.530(10) 1 calc PR A 1
H27C H 0.0837 0.4814 0.8734 0.331 Uiso 0.530(10) 1 calc PR A 1
C28A C 0.199(3) 0.637(2) 0.968(3) 0.28(2) Uani 0.530(10) 1 d P A 1
H28A H 0.1643 0.6459 1.0435 0.418 Uiso 0.530(10) 1 calc PR A 1
H28B H 0.1508 0.6857 0.9175 0.418 Uiso 0.530(10) 1 calc PR A 1
H28C H 0.2934 0.6593 0.9442 0.418 Uiso 0.530(10) 1 calc PR A 1
O8B O 0.1426(10) 0.3593(7) 0.9045(9) 0.125(4) Uani 0.470(10) 1 d P A 2
N4B N 0.213(3) 0.508(3) 0.952(2) 0.096(8) Uani 0.470(10) 1 d P A 2
C26B C 0.1746(14) 0.4607(12) 0.8828(11) 0.136(9) Uani 0.470(10) 1 d P A 2
H26B H 0.1710 0.5076 0.8117 0.163 Uiso 0.470(10) 1 calc PR A 2
H2W1 H 0.2033 1.7422 0.5321 0.061(11) Uiso 1 1 d RD . .
H1W1 H 0.1202 1.7150 0.6532 0.081(13) Uiso 1 1 d RD . .
C27B C 0.2271(19) 0.4453(16) 1.0589(15) 0.094(5) Uani 0.470(10) 1 d P A 2
H27D H 0.1701 0.3766 1.0841 0.141 Uiso 0.470(10) 1 calc PR A 2
H27E H 0.2012 0.4921 1.1111 0.141 Uiso 0.470(10) 1 calc PR A 2
H27F H 0.3195 0.4242 1.0551 0.141 Uiso 0.470(10) 1 calc PR A 2
C28B C 0.266(3) 0.628(2) 0.9184(19) 0.166(14) Uani 0.470(10) 1 d P A 2
H28D H 0.3605 0.6288 0.9160 0.248 Uiso 0.470(10) 1 calc PR A 2
H28E H 0.2190 0.6678 0.9727 0.248 Uiso 0.470(10) 1 calc PR A 2
H28F H 0.2512 0.6665 0.8449 0.248 Uiso 0.470(10) 1 calc PR A 2
O1W O 0.1836(2) 1.69130(16) 0.59854(18) 0.0428(5) Uani 1 1 d D . .
O2W O 0.0032(3) 0.7879(2) 0.7377(2) 0.0620(6) Uani 1 1 d D . .
H1W2 H -0.038(3) 0.844(2) 0.708(3) 0.067(12) Uiso 1 1 d D . .
H2W2 H -0.0272 0.7429 0.8020 0.050 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2593(17) . ?
Cd1 N1 2.3053(19) . ?
Cd1 O4 2.3082(16) 1_655 ?
Cd1 O2 2.3782(17) 2_676 ?
Cd1 N2 2.399(2) 2_667 ?
Cd1 O3 2.5661(17) 1_655 ?
O1 C1 1.256(3) . ?
O2 C1 1.264(3) . ?
O2 Cd1 2.3782(17) 2_676 ?
O3 C5 1.248(3) . ?
O3 Cd1 2.5661(17) 1_455 ?
O4 C5 1.264(3) . ?
O4 Cd1 2.3082(16) 1_455 ?
O5 C8 1.206(3) . ?
O6 C8 1.313(3) . ?
O7 C24 1.257(14) 2_757 ?
O7 C23 1.370(13) . ?
N1 C10 1.340(3) . ?
N1 C14 1.343(3) . ?
N2 C21 1.328(4) . ?
N2 C20 1.333(4) . ?
N2 Cd1 2.399(2) 2_667 ?
N3 C23 1.326(10) 2_757 ?
N3 C23 1.326(10) . ?
N3 C24 1.447(13) . ?
N3 C24 1.447(13) 2_757 ?
N3 C25 1.476(10) . ?
N3 C25 1.476(10) 2_757 ?
C1 C2 1.502(3) . ?
C2 C9 1.389(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.384(3) . ?
C4 C6 1.383(3) . ?
C4 C5 1.515(3) . ?
C6 C7 1.397(3) . ?
C7 C9 1.388(3) . ?
C7 C8 1.489(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.382(4) . ?
C12 C13 1.389(4) . ?
C12 C15 1.505(3) . ?
C13 C14 1.370(4) . ?
C15 C16 1.517(4) . ?
C16 C17 1.522(4) . ?
C17 C18 1.504(4) . ?
C18 C22 1.371(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.381(4) . ?
C21 C22 1.388(4) . ?
C23 C25 1.329(17) 2_757 ?
C23 C24 1.366(18) 2_757 ?
C24 O7 1.257(14) 2_757 ?
C24 C23 1.366(18) 2_757 ?
C24 C25 1.586(17) 2_757 ?
C25 C23 1.329(17) 2_757 ?
C25 C24 1.586(17) 2_757 ?
O8A C26A 1.37(3) . ?
N4A C26A 1.30(3) . ?
N4A C27A 1.37(3) . ?
N4A C28A 1.39(3) . ?
O8B C26B 1.223(16) . ?
N4B C26B 1.30(3) . ?
N4B C27B 1.41(4) . ?
N4B C28B 1.49(4) . ?

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 Cd1 N1 129.86(7) . . ?
O1 Cd1 O4 90.55(6) . 1_655 ?
N1 Cd1 O4 139.59(7) . 1_655 ?
O1 Cd1 O2 97.03(6) . 2_676 ?
N1 Cd1 O2 87.46(6) . 2_676 ?
O4 Cd1 O2 87.23(6) 1_655 2_676 ?
O1 Cd1 N2 85.71(7) . 2_667 ?
N1 Cd1 N2 85.64(7) . 2_667 ?
O4 Cd1 N2 99.49(7) 1_655 2_667 ?
O2 Cd1 N2 172.75(6) 2_676 2_667 ?
O1 Cd1 O3 140.16(6) . 1_655 ?
N1 Cd1 O3 87.79(6) . 1_655 ?
O4 Cd1 O3 53.31(6) 1_655 1_655 ?
O2 Cd1 O3 97.21(6) 2_676 1_655 ?
N2 Cd1 O3 84.78(7) 2_667 1_655 ?
C1 O1 Cd1 105.23(14) . . ?
C1 O2 Cd1 117.49(14) . 2_676 ?
C5 O3 Cd1 86.41(14) . 1_455 ?
C5 O4 Cd1 98.03(14) . 1_455 ?
C24 O7 C23 62.5(8) 2_757 . ?
C10 N1 C14 116.7(2) . . ?
C10 N1 Cd1 122.88(16) . . ?
C14 N1 Cd1 120.43(15) . . ?
C21 N2 C20 116.0(2) . . ?
C21 N2 Cd1 121.22(19) . 2_667 ?
C20 N2 Cd1 122.34(19) . 2_667 ?
C23 N3 C23 180.0(4) 2_757 . ?
C23 N3 C24 58.8(8) 2_757 . ?
C23 N3 C24 121.2(8) . . ?
C23 N3 C24 121.2(8) 2_757 2_757 ?
C23 N3 C24 58.8(8) . 2_757 ?
C24 N3 C24 179.998(2) . 2_757 ?
C23 N3 C25 56.3(7) 2_757 . ?
C23 N3 C25 123.7(7) . . ?
C24 N3 C25 114.3(7) . . ?
C24 N3 C25 65.7(7) 2_757 . ?
C23 N3 C25 123.7(7) 2_757 2_757 ?
C23 N3 C25 56.3(7) . 2_757 ?
C24 N3 C25 65.7(7) . 2_757 ?
C24 N3 C25 114.3(7) 2_757 2_757 ?
C25 N3 C25 179.998(2) . 2_757 ?
O1 C1 O2 123.2(2) . . ?
O1 C1 C2 117.6(2) . . ?
O2 C1 C2 119.2(2) . . ?
C9 C2 C3 119.9(2) . . ?
C9 C2 C1 120.6(2) . . ?
C3 C2 C1 119.5(2) . . ?
C4 C3 C2 120.1(2) . . ?
C6 C4 C3 119.9(2) . . ?
C6 C4 C5 119.4(2) . . ?
C3 C4 C5 120.7(2) . . ?
O3 C5 O4 122.2(2) . . ?
O3 C5 C4 119.6(2) . . ?
O4 C5 C4 118.2(2) . . ?
C4 C6 C7 120.5(2) . . ?
C9 C7 C6 119.5(2) . . ?
C9 C7 C8 122.5(2) . . ?
C6 C7 C8 118.0(2) . . ?
O5 C8 O6 123.3(2) . . ?
O5 C8 C7 122.6(2) . . ?
O6 C8 C7 114.1(2) . . ?
C7 C9 C2 120.1(2) . . ?
N1 C10 C11 122.8(2) . . ?
C10 C11 C12 120.4(2) . . ?
C11 C12 C13 116.6(2) . . ?
C11 C12 C15 122.1(2) . . ?
C13 C12 C15 121.2(2) . . ?
C14 C13 C12 120.0(2) . . ?
N1 C14 C13 123.5(2) . . ?
C12 C15 C16 110.6(2) . . ?
C15 C16 C17 114.2(2) . . ?
C18 C17 C16 111.5(2) . . ?
C22 C18 C19 116.1(3) . . ?
C22 C18 C17 123.0(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 120.4(3) . . ?
N2 C20 C19 123.6(3) . . ?
N2 C21 C22 123.6(3) . . ?
C18 C22 C21 120.3(3) . . ?
N3 C23 C25 67.6(7) . 2_757 ?
N3 C23 C24 65.0(8) . 2_757 ?
C25 C23 C24 131.3(11) 2_757 2_757 ?
N3 C23 O7 118.5(11) . . ?
C25 C23 O7 158.5(17) 2_757 . ?
C24 C23 O7 54.7(8) 2_757 . ?
O7 C24 C23 62.8(9) 2_757 2_757 ?
O7 C24 N3 117.8(12) 2_757 . ?
C23 C24 N3 56.2(7) 2_757 . ?
O7 C24 C25 175.3(13) 2_757 2_757 ?
C23 C24 C25 113.5(11) 2_757 2_757 ?
N3 C24 C25 58.0(7) . 2_757 ?
C23 C25 N3 56.1(6) 2_757 . ?
C23 C25 C24 111.7(10) 2_757 2_757 ?
N3 C25 C24 56.3(6) . 2_757 ?
C26A N4A C27A 124(2) . . ?
C26A N4A C28A 119(2) . . ?
C27A N4A C28A 116(2) . . ?
N4A C26A O8A 114.3(19) . . ?
C26B N4B C27B 123(3) . . ?
C26B N4B C28B 123(3) . . ?
C27B N4B C28B 114(2) . . ?
O8B C26B N4B 124.2(19) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 984362'
#######################################################################
#
#                 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_260

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2835(13)
_cell_length_b                   12.1107(15)
_cell_length_c                   12.7326(16)
_cell_angle_alpha                74.590(2)
_cell_angle_beta                 76.545(2)
_cell_angle_gamma                88.255(2)
_cell_volume                     1485.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    493
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.37

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      260(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13453
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6028
_reflns_number_gt                5458
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0399P)²+0.3522P] 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         6028
_refine_ls_number_parameters     430
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.601958(15) 0.980879(13) 0.627925(14) 0.02354(7) Uani 1 1 d . . .
O1 O 0.43082(17) 1.10051(15) 0.65018(15) 0.0357(4) Uani 1 1 d . . .
O2 O 0.35748(17) 0.98102(14) 0.57044(14) 0.0308(4) Uani 1 1 d . . .
O3 O -0.15333(18) 0.96137(15) 0.64261(17) 0.0369(4) Uani 1 1 d . . .
O4 O -0.24574(16) 1.12827(15) 0.59872(16) 0.0340(4) Uani 1 1 d . . .
O5 O -0.0273(2) 1.4583(2) 0.6703(3) 0.0834(10) Uani 1 1 d . . .
O6 O 0.19267(18) 1.47566(15) 0.6059(2) 0.0452(5) Uani 1 1 d . . .
H6A H 0.1792 1.5431 0.6042 0.054 Uiso 1 1 calc R . .
O7 O 1.0924(12) -0.0963(8) 0.8667(8) 0.150(4) Uani 0.50 1 d P . .
N1 N 0.59834(19) 0.78881(16) 0.63502(16) 0.0269(4) Uani 1 1 d . . .
N2 N 0.4489(2) 0.08133(19) 1.17113(18) 0.0359(5) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0898(16) Uani 1 2 d S . .
C1 C 0.3425(2) 1.0657(2) 0.61208(19) 0.0245(5) Uani 1 1 d . . .
C2 C 0.2143(2) 1.12785(19) 0.61730(19) 0.0227(5) Uani 1 1 d . . .
C3 C 0.0994(2) 1.07314(19) 0.61257(19) 0.0237(5) Uani 1 1 d . . .
H3 H 0.1033 0.9987 0.6050 0.028 Uiso 1 1 calc R . .
C4 C -0.0210(2) 1.1291(2) 0.6190(2) 0.0258(5) Uani 1 1 d . . .
C5 C -0.1473(2) 1.0685(2) 0.6195(2) 0.0279(5) Uani 1 1 d . . .
C6 C -0.0257(2) 1.2406(2) 0.6278(2) 0.0296(5) Uani 1 1 d . . .
H6 H -0.1061 1.2783 0.6320 0.036 Uiso 1 1 calc R . .
C7 C 0.0894(2) 1.2972(2) 0.6304(2) 0.0293(5) Uani 1 1 d . . .
C8 C 0.0780(3) 1.4180(2) 0.6374(3) 0.0395(7) Uani 1 1 d . . .
C9 C 0.2085(2) 1.2400(2) 0.6266(2) 0.0266(5) Uani 1 1 d . . .
H9 H 0.2849 1.2767 0.6302 0.032 Uiso 1 1 calc R . .
C10 C 0.4940(3) 0.7351(2) 0.6219(2) 0.0340(6) Uani 1 1 d . . .
H10 H 0.4197 0.7773 0.6085 0.041 Uiso 1 1 calc R . .
C11 C 0.4917(3) 0.6192(2) 0.6272(2) 0.0360(6) Uani 1 1 d . . .
H11 H 0.4172 0.5858 0.6166 0.043 Uiso 1 1 calc R . .
C12 C 0.5993(3) 0.5535(2) 0.6482(2) 0.0309(5) Uani 1 1 d . . .
C13 C 0.7081(3) 0.6099(2) 0.6600(2) 0.0359(6) Uani 1 1 d . . .
H13 H 0.7840 0.5698 0.6726 0.043 Uiso 1 1 calc R . .
C14 C 0.7040(3) 0.7249(2) 0.6533(2) 0.0349(6) Uani 1 1 d . . .
H14 H 0.7783 0.7605 0.6618 0.042 Uiso 1 1 calc R . .
C15 C 0.5959(3) 0.4259(2) 0.6646(2) 0.0379(6) Uani 1 1 d . . .
H15A H 0.6821 0.4026 0.6286 0.046 Uiso 1 1 calc R . .
H15B H 0.5290 0.4053 0.6299 0.046 Uiso 1 1 calc R . .
C16 C 0.5630(4) 0.3636(2) 0.7886(2) 0.0448(7) Uani 1 1 d . . .
H16A H 0.6308 0.3847 0.8221 0.054 Uiso 1 1 calc R . .
H16B H 0.4781 0.3896 0.8240 0.054 Uiso 1 1 calc R . .
C17 C 0.5548(3) 0.2338(2) 0.8138(2) 0.0453(7) Uani 1 1 d . . .
H17A H 0.4878 0.2118 0.7800 0.054 Uiso 1 1 calc R . .
H17B H 0.6403 0.2066 0.7809 0.054 Uiso 1 1 calc R . .
C18 C 0.5192(3) 0.1786(2) 0.9375(2) 0.0391(7) Uani 1 1 d . . .
C19 C 0.3917(4) 0.1819(3) 1.0003(3) 0.0590(9) Uani 1 1 d . . .
H19 H 0.3257 0.2177 0.9655 0.071 Uiso 1 1 calc R . .
C20 C 0.3603(3) 0.1326(3) 1.1146(3) 0.0557(8) Uani 1 1 d . . .
H20 H 0.2725 0.1355 1.1541 0.067 Uiso 1 1 calc R . .
C21 C 0.5721(3) 0.0778(3) 1.1103(3) 0.0492(7) Uani 1 1 d . . .
H21 H 0.6365 0.0415 1.1469 0.059 Uiso 1 1 calc R . .
C22 C 0.6101(3) 0.1252(3) 0.9956(3) 0.0503(8) Uani 1 1 d . . .
H22 H 0.6983 0.1206 0.9578 0.060 Uiso 1 1 calc R . .
C23 C 1.0496(18) 0.0156(17) 0.8935(9) 0.152(7) Uani 0.50 1 d P . .
C24 C 0.9794(14) 0.1002(16) 1.0417(13) 0.136(5) Uani 0.50 1 d P . .
C25 C 0.9365(16) -0.1088(12) 1.0813(12) 0.135(5) Uani 0.50 1 d P . .
O8A O 0.1200(11) 0.3402(9) 1.0549(9) 0.183(7) Uani 0.535(10) 1 d P A 1
N4A N 0.184(3) 0.527(3) 0.972(3) 0.176(11) Uani 0.535(10) 1 d P A 1
C26A C 0.154(2) 0.449(3) 1.0672(19) 0.173(12) Uani 0.535(10) 1 d P A 1
H26A H 0.1546 0.4621 1.1357 0.207 Uiso 0.535(10) 1 calc PR A 1
C27A C 0.165(3) 0.503(4) 0.892(2) 0.36(3) Uani 0.535(10) 1 d P A 1
H27A H 0.1875 0.5683 0.8276 0.539 Uiso 0.25 1 calc PR A 1
H27B H 0.0729 0.4808 0.9045 0.539 Uiso 0.25 1 calc PR A 1
H27C H 0.2205 0.4407 0.8780 0.539 Uiso 0.25 1 calc PR A 1
H27D H 0.1331 0.4249 0.9124 0.539 Uiso 0.25 1 calc PR A 1
H27E H 0.2477 0.5124 0.8355 0.539 Uiso 0.25 1 calc PR A 1
H27F H 0.1001 0.5525 0.8621 0.539 Uiso 0.25 1 calc PR A 1
C28A C 0.218(4) 0.636(2) 0.975(3) 0.431 Uani 0.535(10) 1 d P A 1
H28A H 0.2278 0.6335 1.0490 0.647 Uiso 0.25 1 calc PR A 1
H28B H 0.1484 0.6875 0.9575 0.647 Uiso 0.25 1 calc PR A 1
H28C H 0.3004 0.6624 0.9217 0.647 Uiso 0.25 1 calc PR A 1
H28D H 0.2233 0.6888 0.9031 0.647 Uiso 0.25 1 calc PR A 1
H28E H 0.3027 0.6348 0.9946 0.647 Uiso 0.25 1 calc PR A 1
H28F H 0.1507 0.6599 1.0304 0.647 Uiso 0.25 1 calc PR A 1
O8B O 0.1473(11) 0.3614(8) 0.9029(10) 0.140(5) Uani 0.465(10) 1 d P A 2
N4B N 0.206(3) 0.5120(13) 0.9571(15) 0.082(5) Uani 0.465(10) 1 d P A 2
C26B C 0.1824(12) 0.4723(10) 0.8655(8) 0.086(4) Uani 0.465(10) 1 d P A 2
H26B H 0.1905 0.5169 0.7924 0.103 Uiso 0.465(10) 1 calc PR A 2
H1W2 H -0.0360 0.8477 0.7145 0.074(13) Uiso 1 1 d RD . .
H2W2 H -0.0074 0.7799 0.8084 0.067 Uiso 1 1 d RD . .
C27B C 0.225(2) 0.4460(19) 1.0566(18) 0.110(7) Uani 0.465(10) 1 d P A 2
H27G H 0.2347 0.4941 1.1034 0.165 Uiso 0.25 1 calc PR A 2
H27H H 0.3042 0.4029 1.0435 0.165 Uiso 0.25 1 calc PR A 2
H27I H 0.1492 0.3942 1.0931 0.165 Uiso 0.25 1 calc PR A 2
H27J H 0.2241 0.3667 1.0566 0.165 Uiso 0.25 1 calc PR A 2
H27K H 0.1545 0.4579 1.1164 0.165 Uiso 0.25 1 calc PR A 2
H27L H 0.3096 0.4666 1.0669 0.165 Uiso 0.25 1 calc PR A 2
C28B C 0.2433(13) 0.6305(9) 0.9089(9) 0.126(6) Uani 0.465(10) 1 d P A 2
H28G H 0.2585 0.6637 0.9658 0.189 Uiso 0.25 1 calc PR A 2
H28H H 0.1729 0.6695 0.8776 0.189 Uiso 0.25 1 calc PR A 2
H28I H 0.3238 0.6379 0.8510 0.189 Uiso 0.25 1 calc PR A 2
H28J H 0.2449 0.6504 0.8304 0.189 Uiso 0.25 1 calc PR A 2
H28K H 0.3306 0.6445 0.9187 0.189 Uiso 0.25 1 calc PR A 2
H28L H 0.1797 0.6761 0.9452 0.189 Uiso 0.25 1 calc PR A 2
H2W1 H 0.2048 1.7420 0.5388 0.057(11) Uiso 1 1 d RD . .
H1W1 H 0.1287 1.7202 0.6439 0.050(10) Uiso 1 1 d RD . .
O1W O 0.1836(2) 1.69073(16) 0.59877(19) 0.0478(5) Uani 1 1 d D . .
O2W O 0.0023(3) 0.7864(2) 0.7378(2) 0.0692(7) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2600(17) . ?
Cd1 N1 2.3049(19) . ?
Cd1 O4 2.3074(16) 1_655 ?
Cd1 O2 2.3807(18) 2_676 ?
Cd1 N2 2.401(2) 2_667 ?
Cd1 O3 2.5657(18) 1_655 ?
O1 C1 1.255(3) . ?
O2 C1 1.264(3) . ?
O2 Cd1 2.3807(18) 2_676 ?
O3 C5 1.251(3) . ?
O3 Cd1 2.5657(18) 1_455 ?
O4 C5 1.264(3) . ?
O4 Cd1 2.3074(16) 1_455 ?
O5 C8 1.205(3) . ?
O6 C8 1.312(3) . ?
O7 C24 1.217(16) 2_757 ?
O7 C23 1.511(19) . ?
N1 C10 1.336(3) . ?
N1 C14 1.343(3) . ?
N2 C21 1.328(4) . ?
N2 C20 1.329(4) . ?
N2 Cd1 2.401(2) 2_667 ?
N3 C23 1.297(11) 2_757 ?
N3 C23 1.297(11) . ?
N3 C24 1.440(15) 2_757 ?
N3 C24 1.440(15) . ?
N3 C25 1.499(11) . ?
N3 C25 1.499(11) 2_757 ?
C1 C2 1.494(3) . ?
C2 C9 1.393(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.389(3) . ?
C4 C6 1.383(3) . ?
C4 C5 1.509(3) . ?
C6 C7 1.396(3) . ?
C7 C9 1.386(3) . ?
C7 C8 1.489(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.378(4) . ?
C12 C13 1.387(4) . ?
C12 C15 1.504(3) . ?
C13 C14 1.372(4) . ?
C15 C16 1.520(4) . ?
C16 C17 1.519(3) . ?
C17 C18 1.500(4) . ?
C18 C22 1.368(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.382(4) . ?
C21 C22 1.385(4) . ?
C23 C25 1.273(19) 2_757 ?
C23 C24 1.43(2) 2_757 ?
C24 O7 1.217(16) 2_757 ?
C24 C23 1.43(2) 2_757 ?
C24 C25 1.581(19) 2_757 ?
C25 C23 1.273(19) 2_757 ?
C25 C24 1.581(19) 2_757 ?
O8A C26A 1.43(3) . ?
N4A C27A 1.20(4) . ?
N4A C26A 1.30(4) . ?
N4A C28A 1.38(3) . ?
O8B C26B 1.330(14) . ?
N4B C27B 1.36(3) . ?
N4B C28B 1.43(2) . ?
N4B C26B 1.444(17) . ?

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 Cd1 N1 129.82(7) . . ?
O1 Cd1 O4 90.61(6) . 1_655 ?
N1 Cd1 O4 139.57(7) . 1_655 ?
O1 Cd1 O2 97.08(6) . 2_676 ?
N1 Cd1 O2 87.33(6) . 2_676 ?
O4 Cd1 O2 87.28(6) 1_655 2_676 ?
O1 Cd1 N2 85.59(7) . 2_667 ?
N1 Cd1 N2 85.77(7) . 2_667 ?
O4 Cd1 N2 99.50(7) 1_655 2_667 ?
O2 Cd1 N2 172.71(6) 2_676 2_667 ?
O1 Cd1 O3 140.14(6) . 1_655 ?
N1 Cd1 O3 87.82(6) . 1_655 ?
O4 Cd1 O3 53.30(6) 1_655 1_655 ?
O2 Cd1 O3 97.32(6) 2_676 1_655 ?
N2 Cd1 O3 84.75(7) 2_667 1_655 ?
C1 O1 Cd1 105.39(15) . . ?
C1 O2 Cd1 117.74(15) . 2_676 ?
C5 O3 Cd1 86.56(14) . 1_455 ?
C5 O4 Cd1 98.29(14) . 1_455 ?
C24 O7 C23 61.9(10) 2_757 . ?
C10 N1 C14 116.6(2) . . ?
C10 N1 Cd1 123.09(16) . . ?
C14 N1 Cd1 120.31(15) . . ?
C21 N2 C20 115.7(3) . . ?
C21 N2 Cd1 121.47(19) . 2_667 ?
C20 N2 Cd1 122.4(2) . 2_667 ?
C23 N3 C23 180.0(17) 2_757 . ?
C23 N3 C24 117.5(9) 2_757 2_757 ?
C23 N3 C24 62.5(9) . 2_757 ?
C23 N3 C24 62.5(9) 2_757 . ?
C23 N3 C24 117.5(9) . . ?
C24 N3 C24 180.0(12) 2_757 . ?
C23 N3 C25 53.6(9) 2_757 . ?
C23 N3 C25 126.4(9) . . ?
C24 N3 C25 65.0(9) 2_757 . ?
C24 N3 C25 115.0(9) . . ?
C23 N3 C25 126.4(9) 2_757 2_757 ?
C23 N3 C25 53.6(9) . 2_757 ?
C24 N3 C25 115.0(9) 2_757 2_757 ?
C24 N3 C25 65.0(9) . 2_757 ?
C25 N3 C25 179.999(3) . 2_757 ?
O1 C1 O2 122.9(2) . . ?
O1 C1 C2 117.8(2) . . ?
O2 C1 C2 119.3(2) . . ?
C9 C2 C3 119.6(2) . . ?
C9 C2 C1 120.7(2) . . ?
C3 C2 C1 119.7(2) . . ?
C4 C3 C2 120.4(2) . . ?
C6 C4 C3 119.6(2) . . ?
C6 C4 C5 119.8(2) . . ?
C3 C4 C5 120.7(2) . . ?
O3 C5 O4 121.8(2) . . ?
O3 C5 C4 119.8(2) . . ?
O4 C5 C4 118.4(2) . . ?
C4 C6 C7 120.6(2) . . ?
C9 C7 C6 119.6(2) . . ?
C9 C7 C8 122.6(2) . . ?
C6 C7 C8 117.8(2) . . ?
O5 C8 O6 123.3(2) . . ?
O5 C8 C7 122.7(2) . . ?
O6 C8 C7 114.0(2) . . ?
C7 C9 C2 120.2(2) . . ?
N1 C10 C11 123.0(2) . . ?
C12 C11 C10 120.2(2) . . ?
C11 C12 C13 116.6(2) . . ?
C11 C12 C15 121.8(2) . . ?
C13 C12 C15 121.4(2) . . ?
C14 C13 C12 120.1(2) . . ?
N1 C14 C13 123.5(2) . . ?
C12 C15 C16 110.6(2) . . ?
C17 C16 C15 114.5(2) . . ?
C18 C17 C16 111.5(2) . . ?
C22 C18 C19 115.7(3) . . ?
C22 C18 C17 123.1(3) . . ?
C19 C18 C17 121.1(3) . . ?
C18 C19 C20 120.8(3) . . ?
N2 C20 C19 123.5(3) . . ?
N2 C21 C22 123.7(3) . . ?
C18 C22 C21 120.6(3) . . ?
C25 C23 N3 71.3(9) 2_757 . ?
C25 C23 C24 133.3(13) 2_757 2_757 ?
N3 C23 C24 63.6(8) . 2_757 ?
C25 C23 O7 156.4(19) 2_757 . ?
N3 C23 O7 111.1(13) . . ?
C24 C23 O7 48.8(9) 2_757 . ?
O7 C24 C23 69.2(12) 2_757 2_757 ?
O7 C24 N3 121.3(16) 2_757 . ?
C23 C24 N3 53.8(8) 2_757 . ?
O7 C24 C25 175.7(15) 2_757 2_757 ?
C23 C24 C25 112.2(13) 2_757 2_757 ?
N3 C24 C25 59.3(7) . 2_757 ?
C23 C25 N3 55.1(7) 2_757 . ?
C23 C25 C24 109.8(11) 2_757 2_757 ?
N3 C25 C24 55.7(8) . 2_757 ?
C27A N4A C26A 117(4) . . ?
C27A N4A C28A 125(4) . . ?
C26A N4A C28A 117(3) . . ?
N4A C26A O8A 113(3) . . ?
C27B N4B C28B 126.4(15) . . ?
C27B N4B C26B 126.7(14) . . ?
C28B N4B C26B 104.6(13) . . ?
O8B C26B N4B 108.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 984363'
#######################################################################
#
#                 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_100-R

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H58 Cd2 N7 O19'
_chemical_formula_sum            'C53 H58 Cd2 N7 O19'
_chemical_formula_weight         1321.86

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2731(6)
_cell_length_b                   12.1111(7)
_cell_length_c                   12.4854(7)
_cell_angle_alpha                75.519(1)
_cell_angle_beta                 76.822(1)
_cell_angle_gamma                88.265(1)
_cell_volume                     1463.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1093
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      26.05

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             673
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17032
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.05
_reflns_number_total             5791
_reflns_number_gt                5526
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.0214P)²+1.0537P] 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         5791
_refine_ls_number_parameters     440
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.603978(11) 0.982741(10) 0.627881(10) 0.00920(5) Uani 1 1 d . . .
O1 O 0.43351(12) 1.10309(11) 0.65114(10) 0.0145(3) Uani 1 1 d . . .
O2 O 0.35746(12) 0.98096(10) 0.57199(10) 0.0127(2) Uani 1 1 d . . .
O3 O -0.15208(12) 0.96259(10) 0.64377(11) 0.0156(3) Uani 1 1 d . . .
O4 O -0.24496(12) 1.12995(10) 0.59990(10) 0.0146(3) Uani 1 1 d . . .
O5 O -0.02745(14) 1.45942(12) 0.68052(14) 0.0287(3) Uani 1 1 d . . .
O6 O 0.19294(13) 1.47778(11) 0.60455(12) 0.0193(3) Uani 1 1 d . . .
H6A H 0.1799 1.5466 0.6047 0.023 Uiso 1 1 calc R . .
O7 O 1.1159(3) -0.0797(3) 0.8628(3) 0.0367(8) Uani 0.50 1 d P . .
N1 N 0.60048(15) 0.79136(12) 0.63348(12) 0.0123(3) Uani 1 1 d . . .
N2 N 0.44532(16) 0.07913(13) 1.17007(12) 0.0158(3) Uani 1 1 d . . .
N3 N 1.0000 0.0000 1.0000 0.0339(6) Uani 1 2 d S . .
C1 C 0.34402(17) 1.06702(14) 0.61369(13) 0.0109(3) Uani 1 1 d . . .
C2 C 0.21463(17) 1.12913(15) 0.62023(14) 0.0113(3) Uani 1 1 d . . .
C3 C 0.10030(17) 1.07394(15) 0.61555(14) 0.0117(3) Uani 1 1 d . . .
H3 H 0.1047 0.9980 0.6073 0.014 Uiso 1 1 calc R . .
C4 C -0.02104(17) 1.12968(15) 0.62298(14) 0.0122(3) Uani 1 1 d . . .
C5 C -0.14645(17) 1.06964(15) 0.62190(14) 0.0125(3) Uani 1 1 d . . .
C6 C -0.02599(18) 1.24178(15) 0.63297(15) 0.0137(4) Uani 1 1 d . . .
H6 H -0.1084 1.2801 0.6380 0.016 Uiso 1 1 calc R . .
C7 C 0.08908(18) 1.29809(15) 0.63561(14) 0.0132(3) Uani 1 1 d . . .
C8 C 0.07795(18) 1.41964(16) 0.64284(16) 0.0163(4) Uani 1 1 d . . .
C9 C 0.20954(17) 1.24143(15) 0.63027(14) 0.0114(3) Uani 1 1 d . . .
H9 H 0.2878 1.2791 0.6335 0.014 Uiso 1 1 calc R . .
C10 C 0.49351(18) 0.73772(15) 0.62268(15) 0.0150(4) Uani 1 1 d . . .
H10 H 0.4169 0.7808 0.6108 0.018 Uiso 1 1 calc R . .
C11 C 0.49016(19) 0.62215(15) 0.62816(15) 0.0163(4) Uani 1 1 d . . .
H11 H 0.4125 0.5877 0.6196 0.020 Uiso 1 1 calc R . .
C12 C 0.60013(18) 0.55637(15) 0.64622(14) 0.0132(3) Uani 1 1 d . . .
C13 C 0.71155(18) 0.61254(15) 0.65613(15) 0.0150(4) Uani 1 1 d . . .
H13 H 0.7895 0.5714 0.6676 0.018 Uiso 1 1 calc R . .
C14 C 0.70823(18) 0.72785(15) 0.64930(15) 0.0147(4) Uani 1 1 d . . .
H14 H 0.7854 0.7645 0.6560 0.018 Uiso 1 1 calc R . .
C15 C 0.59668(19) 0.42919(15) 0.66193(15) 0.0160(4) Uani 1 1 d . . .
H15A H 0.6845 0.4048 0.6246 0.019 Uiso 1 1 calc R . .
H15B H 0.5281 0.4079 0.6258 0.019 Uiso 1 1 calc R . .
C16 C 0.5642(2) 0.36869(15) 0.78828(15) 0.0188(4) Uani 1 1 d . . .
H16A H 0.4774 0.3952 0.8253 0.023 Uiso 1 1 calc R . .
H16B H 0.6337 0.3899 0.8235 0.023 Uiso 1 1 calc R . .
C17 C 0.5567(2) 0.23879(15) 0.80992(15) 0.0190(4) Uani 1 1 d . . .
H17A H 0.4898 0.2173 0.7722 0.023 Uiso 1 1 calc R . .
H17B H 0.6446 0.2115 0.7763 0.023 Uiso 1 1 calc R . .
C18 C 0.5186(2) 0.18182(15) 0.93528(15) 0.0167(4) Uani 1 1 d . . .
C19 C 0.3905(2) 0.19044(17) 0.99888(16) 0.0232(4) Uani 1 1 d . . .
H19 H 0.3251 0.2315 0.9633 0.028 Uiso 1 1 calc R . .
C20 C 0.3584(2) 0.13918(17) 1.11407(16) 0.0229(4) Uani 1 1 d . . .
H20 H 0.2704 0.1468 1.1558 0.028 Uiso 1 1 calc R . .
C21 C 0.56871(19) 0.07087(16) 1.10877(16) 0.0189(4) Uani 1 1 d . . .
H21 H 0.6321 0.0290 1.1464 0.023 Uiso 1 1 calc R . .
C22 C 0.60871(19) 0.12040(16) 0.99305(15) 0.0184(4) Uani 1 1 d . . .
H22 H 0.6977 0.1122 0.9535 0.022 Uiso 1 1 calc R . .
C23 C 1.0853(6) 0.0022(5) 0.9034(4) 0.0518(15) Uani 0.50 1 d P . .
C24 C 0.9760(6) 0.0905(5) 1.0561(5) 0.0496(14) Uani 0.50 1 d P . .
C25 C 0.9282(6) -0.1127(4) 1.0716(4) 0.0407(12) Uani 0.50 1 d P . .
O8A O 0.1140(3) 0.3405(3) 1.0626(3) 0.0325(10) Uani 0.494(4) 1 d P A 1
N4A N 0.1630(6) 0.5278(5) 0.9845(5) 0.0281(12) Uani 0.494(4) 1 d P A 1
C26A C 0.1296(6) 0.4372(4) 1.0713(4) 0.0278(11) Uani 0.494(4) 1 d P A 1
H26A H 0.1168 0.4483 1.1457 0.033 Uiso 0.494(4) 1 calc PR A 1
C27A C 0.1776(9) 0.5186(7) 0.8696(6) 0.048(2) Uani 0.494(4) 1 d P A 1
H27A H 0.2673 0.5460 0.8253 0.073 Uiso 0.494(4) 1 calc PR A 1
H27B H 0.1105 0.5648 0.8356 0.073 Uiso 0.494(4) 1 calc PR A 1
H27C H 0.1649 0.4386 0.8698 0.073 Uiso 0.494(4) 1 calc PR A 1
C28A C 0.1743(7) 0.6408(5) 1.0040(6) 0.0555(18) Uani 0.494(4) 1 d P A 1
H28A H 0.1486 0.6355 1.0858 0.083 Uiso 0.494(4) 1 calc PR A 1
H28B H 0.1150 0.6928 0.9654 0.083 Uiso 0.494(4) 1 calc PR A 1
H28C H 0.2669 0.6698 0.9741 0.083 Uiso 0.494(4) 1 calc PR A 1
O8B O 0.1587(5) 0.3650(3) 0.8876(4) 0.0556(13) Uani 0.506(4) 1 d P A 2
N4B N 0.2087(7) 0.5148(5) 0.9508(5) 0.0288(13) Uani 0.506(4) 1 d P A 2
C26B C 0.1822(8) 0.4675(5) 0.8725(6) 0.042(2) Uani 0.506(4) 1 d P A 2
H26B H 0.1814 0.5160 0.8000 0.050 Uiso 0.506(4) 1 calc PR A 2
H2W1 H 0.2030 1.7412 0.5368 0.036(7) Uiso 1 1 d RD . .
H1W1 H 0.1249 1.7199 0.6478 0.034(7) Uiso 1 1 d RD . .
H1W2 H -0.0386 0.8443 0.7071 0.035(7) Uiso 1 1 d RD . .
C27B C 0.2112(7) 0.4485(5) 1.0641(4) 0.0361(12) Uani 0.506(4) 1 d P A 2
H27D H 0.1652 0.3747 1.0789 0.054 Uiso 0.506(4) 1 calc PR A 2
H27E H 0.1659 0.4898 1.1197 0.054 Uiso 0.506(4) 1 calc PR A 2
H27F H 0.3042 0.4363 1.0705 0.054 Uiso 0.506(4) 1 calc PR A 2
C28B C 0.2407(7) 0.6359(4) 0.9242(5) 0.0470(15) Uani 0.506(4) 1 d P A 2
H28D H 0.3329 0.6469 0.9295 0.071 Uiso 0.506(4) 1 calc PR A 2
H28E H 0.1795 0.6706 0.9783 0.071 Uiso 0.506(4) 1 calc PR A 2
H28F H 0.2311 0.6720 0.8470 0.071 Uiso 0.506(4) 1 calc PR A 2
O1W O 0.18430(14) 1.69197(11) 0.59737(12) 0.0209(3) Uani 1 1 d D . .
O2W O 0.00752(15) 0.79213(13) 0.73845(13) 0.0304(3) Uani 1 1 d D . .
H2W2 H -0.0377 0.7642 0.7958 0.050 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2585(12) . ?
Cd1 N1 2.3025(15) . ?
Cd1 O4 2.3061(12) 1_655 ?
Cd1 O2 2.3640(12) 2_676 ?
Cd1 N2 2.3826(15) 2_667 ?
Cd1 O3 2.5583(13) 1_655 ?
O1 C1 1.256(2) . ?
O2 C1 1.267(2) . ?
O2 Cd1 2.3640(12) 2_676 ?
O3 C5 1.257(2) . ?
O3 Cd1 2.5583(12) 1_455 ?
O4 C5 1.271(2) . ?
O4 Cd1 2.3060(12) 1_455 ?
O5 C8 1.215(2) . ?
O6 C8 1.321(2) . ?
O7 C24 1.199(6) 2_757 ?
O7 C23 1.225(7) . ?
N1 C10 1.343(2) . ?
N1 C14 1.352(2) . ?
N2 C21 1.338(2) . ?
N2 C20 1.344(2) . ?
N2 Cd1 2.3826(15) 2_667 ?
N3 C23 1.314(5) 2_757 ?
N3 C23 1.314(5) . ?
N3 C24 1.429(5) . ?
N3 C24 1.429(5) 2_757 ?
N3 C25 1.535(5) . ?
N3 C25 1.535(5) 2_757 ?
C1 C2 1.503(2) . ?
C2 C3 1.389(2) . ?
C2 C9 1.395(2) . ?
C3 C4 1.395(2) . ?
C4 C6 1.393(2) . ?
C4 C5 1.503(2) . ?
C6 C7 1.393(3) . ?
C7 C9 1.393(2) . ?
C7 C8 1.497(2) . ?
C10 C11 1.385(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.394(3) . ?
C12 C15 1.504(2) . ?
C13 C14 1.378(3) . ?
C15 C16 1.528(2) . ?
C16 C17 1.529(2) . ?
C17 C18 1.509(2) . ?
C18 C22 1.387(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.383(3) . ?
C21 C22 1.388(3) . ?
C23 C24 1.236(8) 2_757 ?
C23 C25 1.444(8) 2_757 ?
C24 O7 1.199(6) 2_757 ?
C24 C23 1.236(8) 2_757 ?
C24 C25 1.634(7) 2_757 ?
C25 C23 1.444(8) 2_757 ?
C25 C24 1.634(7) 2_757 ?
O8A C26A 1.222(6) . ?
N4A C26A 1.325(8) . ?
N4A C27A 1.439(9) . ?
N4A C28A 1.462(8) . ?
O8B C26B 1.230(7) . ?
N4B C26B 1.331(9) . ?
N4B C27B 1.447(8) . ?
N4B C28B 1.451(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N1 130.06(5) . . ?
O1 Cd1 O4 90.02(4) . 1_655 ?
N1 Cd1 O4 139.91(5) . 1_655 ?
O1 Cd1 O2 96.87(4) . 2_676 ?
N1 Cd1 O2 87.42(4) . 2_676 ?
O4 Cd1 O2 87.40(4) 1_655 2_676 ?
O1 Cd1 N2 86.07(5) . 2_667 ?
N1 Cd1 N2 85.15(5) . 2_667 ?
O4 Cd1 N2 99.88(5) 1_655 2_667 ?
O2 Cd1 N2 172.17(5) 2_676 2_667 ?
O1 Cd1 O3 139.94(4) . 1_655 ?
N1 Cd1 O3 87.73(5) . 1_655 ?
O4 Cd1 O3 53.75(4) 1_655 1_655 ?
O2 Cd1 O3 97.72(4) 2_676 1_655 ?
N2 Cd1 O3 84.46(5) 2_667 1_655 ?
C1 O1 Cd1 105.20(10) . . ?
C1 O2 Cd1 116.84(10) . 2_676 ?
C5 O3 Cd1 86.43(10) . 1_455 ?
C5 O4 Cd1 97.76(10) . 1_455 ?
C24 O7 C23 61.3(4) 2_757 . ?
C10 N1 C14 117.19(15) . . ?
C10 N1 Cd1 122.56(11) . . ?
C14 N1 Cd1 120.25(12) . . ?
C21 N2 C20 116.65(16) . . ?
C21 N2 Cd1 120.69(12) . 2_667 ?
C20 N2 Cd1 121.87(12) . 2_667 ?
C23 N3 C23 179.998(1) 2_757 . ?
C23 N3 C24 53.4(3) 2_757 . ?
C23 N3 C24 126.6(3) . . ?
C23 N3 C24 126.6(3) 2_757 2_757 ?
C23 N3 C24 53.4(3) . 2_757 ?
C24 N3 C24 179.998(1) . 2_757 ?
C23 N3 C25 60.3(3) 2_757 . ?
C23 N3 C25 119.7(3) . . ?
C24 N3 C25 113.2(3) . . ?
C24 N3 C25 66.8(3) 2_757 . ?
C23 N3 C25 119.7(3) 2_757 2_757 ?
C23 N3 C25 60.3(3) . 2_757 ?
C24 N3 C25 66.8(3) . 2_757 ?
C24 N3 C25 113.2(3) 2_757 2_757 ?
C25 N3 C25 179.998(1) . 2_757 ?
O1 C1 O2 123.23(15) . . ?
O1 C1 C2 117.77(15) . . ?
O2 C1 C2 119.01(15) . . ?
C3 C2 C9 120.25(16) . . ?
C3 C2 C1 119.41(15) . . ?
C9 C2 C1 120.34(16) . . ?
C2 C3 C4 120.23(16) . . ?
C6 C4 C3 119.46(16) . . ?
C6 C4 C5 119.77(15) . . ?
C3 C4 C5 120.77(16) . . ?
O3 C5 O4 121.97(16) . . ?
O3 C5 C4 119.86(16) . . ?
O4 C5 C4 118.17(15) . . ?
C4 C6 C7 120.44(16) . . ?
C9 C7 C6 119.92(16) . . ?
C9 C7 C8 122.26(16) . . ?
C6 C7 C8 117.81(16) . . ?
O5 C8 O6 124.16(17) . . ?
O5 C8 C7 122.44(17) . . ?
O6 C8 C7 113.41(15) . . ?
C7 C9 C2 119.68(16) . . ?
N1 C10 C11 122.71(17) . . ?
C10 C11 C12 120.16(17) . . ?
C11 C12 C13 116.98(16) . . ?
C11 C12 C15 121.81(17) . . ?
C13 C12 C15 121.10(16) . . ?
C14 C13 C12 119.79(17) . . ?
N1 C14 C13 123.16(17) . . ?
C12 C15 C16 110.25(14) . . ?
C15 C16 C17 112.76(14) . . ?
C18 C17 C16 111.48(15) . . ?
C22 C18 C19 116.77(17) . . ?
C22 C18 C17 122.34(17) . . ?
C19 C18 C17 120.89(17) . . ?
C20 C19 C18 119.92(18) . . ?
N2 C20 C19 123.42(18) . . ?
N2 C21 C22 123.32(18) . . ?
C18 C22 C21 119.93(18) . . ?
O7 C23 C24 58.3(4) . 2_757 ?
O7 C23 N3 125.8(5) . . ?
C24 C23 N3 68.1(4) 2_757 . ?
O7 C23 C25 166.7(5) . 2_757 ?
C24 C23 C25 134.8(5) 2_757 2_757 ?
N3 C23 C25 67.5(3) . 2_757 ?
O7 C24 C23 60.4(4) 2_757 2_757 ?
O7 C24 N3 118.4(5) 2_757 . ?
C23 C24 N3 58.5(3) 2_757 . ?
O7 C24 C25 165.8(6) 2_757 2_757 ?
C23 C24 C25 117.8(5) 2_757 2_757 ?
N3 C24 C25 59.7(3) . 2_757 ?
C23 C25 N3 52.2(3) 2_757 . ?
C23 C25 C24 105.4(4) 2_757 2_757 ?
N3 C25 C24 53.5(2) . 2_757 ?
C26A N4A C27A 120.8(6) . . ?
C26A N4A C28A 120.4(6) . . ?
C27A N4A C28A 118.6(6) . . ?
O8A C26A N4A 124.6(5) . . ?
C26B N4B C27B 122.1(6) . . ?
C26B N4B C28B 120.8(6) . . ?
C27B N4B C28B 117.1(5) . . ?
O8B C26B N4B 124.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 984364'
