# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 Cd3 N14 O12'
_chemical_formula_sum            'C40 H52 Cd3 N14 O12'
_chemical_formula_weight         1258.16

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/c'

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

_cell_length_a                   9.6150(3)
_cell_length_b                   21.1220(9)
_cell_length_c                   13.1520(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.126(3)
_cell_angle_gamma                90.00
_cell_volume                     2670.50(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7003
_cell_measurement_theta_min      2.8874
_cell_measurement_theta_max      29.1959

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7534
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13636
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4710
_reflns_number_gt                4115
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.1174P)²+12.6434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4710
_refine_ls_number_parameters     350
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.0272(2) Uani 1 2 d S . .
Cd2 Cd -0.10259(4) 0.08969(2) 0.22756(3) 0.0287(2) Uani 1 1 d . . .
C1 C -0.0414(11) 0.2666(4) -0.2108(6) 0.062(3) Uani 1 1 d . . .
H1 H -0.0023 0.2676 -0.2749 0.075 Uiso 1 1 calc R . .
C2 C -0.0394(11) 0.2100(4) -0.1571(6) 0.064(3) Uani 1 1 d . . .
H2 H -0.0026 0.1737 -0.1860 0.077 Uiso 1 1 calc R . .
C3 C -0.0921(7) 0.2083(3) -0.0615(5) 0.0351(15) Uani 1 1 d . . .
C4 C -0.1452(8) 0.2627(3) -0.0229(5) 0.0398(16) Uani 1 1 d . . .
H4 H -0.1791 0.2634 0.0428 0.048 Uiso 1 1 calc R . .
C5 C -0.1487(8) 0.3173(3) -0.0819(5) 0.0418(17) Uani 1 1 d . . .
H5 H -0.1889 0.3536 -0.0554 0.050 Uiso 1 1 calc R . .
C6 C -0.0915(7) 0.1478(3) -0.0010(5) 0.0355(15) Uani 1 1 d . . .
C7 C -0.4062(7) 0.0798(4) 0.1208(6) 0.0469(19) Uani 1 1 d . . .
H7 H -0.3463 0.0739 0.0669 0.056 Uiso 1 1 calc R . .
C8 C -0.5455(7) 0.0722(4) 0.1037(6) 0.0466(18) Uani 1 1 d . . .
H8 H -0.5785 0.0595 0.0400 0.056 Uiso 1 1 calc R . .
C9 C -0.6379(7) 0.0834(3) 0.1810(6) 0.0368(16) Uani 1 1 d . . .
C10 C -0.5813(7) 0.1009(4) 0.2740(6) 0.0404(16) Uani 1 1 d . . .
H10 H -0.6392 0.1091 0.3283 0.049 Uiso 1 1 calc R . .
C11 C -0.4406(8) 0.1061(4) 0.2865(6) 0.0455(18) Uani 1 1 d . . .
H11 H -0.4046 0.1176 0.3500 0.055 Uiso 1 1 calc R . .
C12 C -0.7925(7) 0.0733(4) 0.1656(6) 0.0424(17) Uani 1 1 d . . .
C14 C 0.0277(10) -0.0536(5) 0.3640(8) 0.071(3) Uani 1 1 d . . .
H14A H 0.0793 -0.0926 0.3633 0.106 Uiso 1 1 calc R A 1
H14B H 0.0777 -0.0228 0.4040 0.106 Uiso 1 1 calc R A 1
H14C H 0.0157 -0.0383 0.2957 0.106 Uiso 1 1 calc R A 1
C15 C -0.1717(13) -0.1220(5) 0.4630(10) 0.086(2) Uani 1 1 d U . .
H15A H -0.1122 -0.1584 0.4589 0.129 Uiso 1 1 calc R B 1
H15B H -0.2601 -0.1314 0.4313 0.129 Uiso 1 1 calc R B 1
H15C H -0.1848 -0.1111 0.5330 0.129 Uiso 1 1 calc R B 1
C16 C -0.3262(13) -0.0230(6) 0.4692(10) 0.085(2) Uani 1 1 d U . .
H16A H -0.3733 0.0170 0.4672 0.127 Uiso 1 1 calc R C 1
H16B H -0.3121 -0.0359 0.5387 0.127 Uiso 1 1 calc R C 1
H16C H -0.3817 -0.0542 0.4339 0.127 Uiso 1 1 calc R C 1
C18 C -0.493(2) 0.2598(8) 0.1199(17) 0.159(8) Uani 1 1 d D . .
H18A H -0.5130 0.2444 0.1868 0.239 Uiso 1 1 calc R D 1
H18B H -0.4242 0.2333 0.0897 0.239 Uiso 1 1 calc R D 1
H18C H -0.5768 0.2590 0.0787 0.239 Uiso 1 1 calc R D 1
C19 C -0.469(2) 0.3003(11) 0.3132(18) 0.174(10) Uani 1 1 d . . .
H19A H -0.4512 0.3202 0.3778 0.261 Uiso 1 1 calc R E 1
H19B H -0.4175 0.2614 0.3097 0.261 Uiso 1 1 calc R E 1
H19C H -0.5667 0.2914 0.3057 0.261 Uiso 1 1 calc R E 1
C20 C -0.376(2) 0.4088(12) 0.2471(19) 0.172(12) Uani 1 1 d D . .
H20A H -0.3686 0.4119 0.3198 0.257 Uiso 1 1 calc R F 1
H20B H -0.4411 0.4395 0.2217 0.257 Uiso 1 1 calc R F 1
H20C H -0.2861 0.4168 0.2185 0.257 Uiso 1 1 calc R F 1
N1 N -0.0970(6) 0.3197(3) -0.1742(4) 0.0366(13) Uani 1 1 d . . .
N2 N -0.3523(6) 0.0952(3) 0.2112(5) 0.0447(16) Uani 1 1 d . . .
N3 N -0.1246(7) -0.0037(3) 0.1431(5) 0.0387(14) Uani 1 1 d . . .
N4 N -0.1982(7) -0.0459(3) 0.1637(5) 0.0466(15) Uani 1 1 d . . .
N5 N -0.2637(13) -0.0881(5) 0.1860(9) 0.109(4) Uani 1 1 d . . .
O1 O -0.0880(7) 0.0969(2) -0.0497(4) 0.0541(15) Uani 1 1 d . . .
O2 O -0.1027(7) 0.1545(2) 0.0927(4) 0.0521(14) Uani 1 1 d . . .
O3 O -0.8267(6) 0.0512(3) 0.0829(5) 0.0622(17) Uani 1 1 d . . .
O4 O -0.8678(5) 0.0884(3) 0.2362(5) 0.0494(14) Uani 1 1 d . . .
O5 O -0.1329(6) 0.0361(2) 0.3801(4) 0.0495(13) Uani 1 1 d D . .
O6 O -0.3973(16) 0.3656(6) 0.0695(11) 0.160(6) Uani 1 1 d D . .
C13 C -0.177(6) -0.017(3) 0.415(5) 0.085(2) Uani 0.279(15) 1 d PU G 1
N6 N -0.102(4) -0.0642(18) 0.406(3) 0.085(2) Uani 0.279(15) 1 d PU G 1
C13' C -0.1086(15) -0.0190(4) 0.3964(8) 0.049(3) Uani 0.721(15) 1 d PD G 2
N6' N -0.2004(16) -0.0552(7) 0.4435(12) 0.084(2) Uani 0.721(15) 1 d PU G 2
C17 C -0.440(6) 0.3261(14) 0.1270(19) 0.076(14) Uani 0.279(15) 1 d PDU G 1
N7 N -0.420(4) 0.3486(13) 0.220(2) 0.069(12) Uani 0.279(15) 1 d PD G 1
C17' C -0.402(3) 0.3640(13) 0.1609(13) 0.24(3) Uani 0.721(15) 1 d PD G 2
N7' N -0.456(2) 0.3107(10) 0.1948(18) 0.156(11) Uani 0.721(15) 1 d PD G 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O3 2.250(5) 1_655 ?
Cd1 O3 2.250(5) 3_455 ?
Cd1 N3 2.253(6) . ?
Cd1 N3 2.253(6) 3 ?
Cd1 O1 2.305(5) . ?
Cd1 O1 2.305(5) 3 ?
Cd2 O2 2.241(5) . ?
Cd2 O4 2.258(5) 1_655 ?
Cd2 N3 2.272(5) . ?
Cd2 N1 2.310(6) 4_566 ?
Cd2 O5 2.327(5) . ?
Cd2 N2 2.409(6) . ?
C1 N1 1.336(10) . ?
C1 C2 1.388(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(10) . ?
C3 C6 1.504(9) . ?
C4 C5 1.390(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.321(9) . ?
C5 H5 0.9300 . ?
C6 O1 1.252(9) . ?
C6 O2 1.248(9) . ?
C7 N2 1.327(10) . ?
C7 C8 1.363(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(11) . ?
C9 C12 1.512(10) . ?
C10 C11 1.364(10) . ?
C10 H10 0.9300 . ?
C11 N2 1.337(10) . ?
C11 H11 0.9300 . ?
C12 O3 1.224(10) . ?
C12 O4 1.231(10) . ?
C14 N6 1.39(4) . ?
C14 C13' 1.567(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N6' 1.459(18) . ?
C15 N6 1.58(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N6' 1.434(18) . ?
C16 C13 1.62(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C17 1.494(10) . ?
C18 N7' 1.497(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N7' 1.58(3) . ?
C19 N7 1.67(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N7 1.39(3) . ?
C20 C17' 1.495(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 Cd2 2.310(6) 4_565 ?
N3 N4 1.173(8) . ?
N4 N5 1.133(11) . ?
O3 Cd1 2.250(5) 1_455 ?
O4 Cd2 2.258(5) 1_455 ?
O5 C13' 1.206(8) . ?
O5 C13 1.28(5) . ?
O6 C17 1.203(10) . ?
O6 C17' 1.205(10) . ?
C13 N6 1.25(7) . ?
C13' N6' 1.33(2) . ?
C17 N7 1.323(10) . ?
C17' N7' 1.318(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
O3 Cd1 O3 180.0(4) 1_655 3_455 ?
O3 Cd1 N3 90.8(2) 1_655 . ?
O3 Cd1 N3 89.2(2) 3_455 . ?
O3 Cd1 N3 89.2(2) 1_655 3 ?
O3 Cd1 N3 90.8(2) 3_455 3 ?
N3 Cd1 N3 180.0(4) . 3 ?
O3 Cd1 O1 88.6(2) 1_655 . ?
O3 Cd1 O1 91.4(2) 3_455 . ?
N3 Cd1 O1 94.0(2) . . ?
N3 Cd1 O1 86.0(2) 3 . ?
O3 Cd1 O1 91.4(2) 1_655 3 ?
O3 Cd1 O1 88.6(2) 3_455 3 ?
N3 Cd1 O1 86.0(2) . 3 ?
N3 Cd1 O1 94.0(2) 3 3 ?
O1 Cd1 O1 180.0(3) . 3 ?
O2 Cd2 O4 91.9(2) . 1_655 ?
O2 Cd2 N3 98.4(2) . . ?
O4 Cd2 N3 95.6(2) 1_655 . ?
O2 Cd2 N1 86.31(19) . 4_566 ?
O4 Cd2 N1 88.2(2) 1_655 4_566 ?
N3 Cd2 N1 173.8(2) . 4_566 ?
O2 Cd2 O5 169.0(2) . . ?
O4 Cd2 O5 95.3(2) 1_655 . ?
N3 Cd2 O5 89.3(2) . . ?
N1 Cd2 O5 85.57(19) 4_566 . ?
O2 Cd2 N2 85.1(2) . . ?
O4 Cd2 N2 176.9(2) 1_655 . ?
N3 Cd2 N2 85.1(2) . . ?
N1 Cd2 N2 91.3(2) 4_566 . ?
O5 Cd2 N2 87.6(2) . . ?
N1 C1 C2 122.7(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 C6 121.2(6) . . ?
C2 C3 C6 120.8(6) . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 O2 127.4(7) . . ?
O1 C6 C3 117.3(6) . . ?
O2 C6 C3 115.2(6) . . ?
N2 C7 C8 122.8(7) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 116.7(6) . . ?
C10 C9 C12 121.8(7) . . ?
C8 C9 C12 121.4(7) . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 122.6(7) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
O3 C12 O4 128.2(7) . . ?
O3 C12 C9 114.8(7) . . ?
O4 C12 C9 117.0(7) . . ?
N6 C14 C13' 37.5(16) . . ?
N6 C14 H14A 109.5 . . ?
C13' C14 H14A 146.8 . . ?
N6 C14 H14B 109.5 . . ?
C13' C14 H14B 86.9 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
C13' C14 H14C 90.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6' C15 N6 41.7(14) . . ?
N6' C15 H15A 151.1 . . ?
N6 C15 H15A 109.5 . . ?
N6' C15 H15B 87.8 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6' C15 H15C 84.9 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6' C16 C13 34.7(18) . . ?
N6' C16 H16A 144.2 . . ?
C13 C16 H16A 109.5 . . ?
N6' C16 H16B 89.2 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6' C16 H16C 91.4 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 N7' 37.6(12) . . ?
C17 C18 H18A 109.5 . . ?
N7' C18 H18A 71.9 . . ?
C17 C18 H18B 109.5 . . ?
N7' C18 H18B 122.1 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N7' C18 H18C 124.8 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7' C19 N7 33.1(11) . . ?
N7' C19 H19A 142.6 . . ?
N7 C19 H19A 109.5 . . ?
N7' C19 H19B 91.2 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7' C19 H19C 91.3 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 C17' 34.6(13) . . ?
N7 C20 H20A 109.5 . . ?
C17' C20 H20A 143.7 . . ?
N7 C20 H20B 109.5 . . ?
C17' C20 H20B 93.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
C17' C20 H20C 87.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 N1 C1 117.4(6) . . ?
C5 N1 Cd2 122.7(5) . 4_565 ?
C1 N1 Cd2 120.0(5) . 4_565 ?
C7 N2 C11 117.6(6) . . ?
C7 N2 Cd2 116.0(5) . . ?
C11 N2 Cd2 126.0(5) . . ?
N4 N3 Cd1 123.5(5) . . ?
N4 N3 Cd2 126.7(5) . . ?
Cd1 N3 Cd2 109.4(2) . . ?
N5 N4 N3 176.5(11) . . ?
C6 O1 Cd1 129.1(5) . . ?
C6 O2 Cd2 135.5(5) . . ?
C12 O3 Cd1 142.9(5) . 1_455 ?
C12 O4 Cd2 124.5(5) . 1_455 ?
C13' O5 C13 33(2) . . ?
C13' O5 Cd2 126.5(7) . . ?
C13 O5 Cd2 141(3) . . ?
C17 O6 C17' 48.1(16) . . ?
N6 C13 O5 118(5) . . ?
N6 C13 C16 119(4) . . ?
O5 C13 C16 123(4) . . ?
C13 N6 C14 116(4) . . ?
C13 N6 C15 109(4) . . ?
C14 N6 C15 134(3) . . ?
O5 C13' N6' 120.6(13) . . ?
O5 C13' C14 124.3(12) . . ?
N6' C13' C14 115.1(10) . . ?
C13' N6' C16 114.1(12) . . ?
C13' N6' C15 120.8(13) . . ?
C16 N6' C15 125.0(12) . . ?
O6 C17 N7 107(2) . . ?
O6 C17 C18 137(2) . . ?
N7 C17 C18 115.9(18) . . ?
C17 N7 C20 127(3) . . ?
C17 N7 C19 115(2) . . ?
C20 N7 C19 118(2) . . ?
O6 C17' N7' 113(2) . . ?
O6 C17' C20 137(3) . . ?
N7' C17' C20 110.3(18) . . ?
C17' N7' C18 119(2) . . ?
C17' N7' C19 119.4(18) . . ?
C18 N7' C19 122(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.2(17) . . . . ?
C1 C2 C3 C4 0.2(14) . . . . ?
C1 C2 C3 C6 -179.9(9) . . . . ?
C2 C3 C4 C5 2.0(12) . . . . ?
C6 C3 C4 C5 -177.8(7) . . . . ?
C3 C4 C5 N1 -2.7(12) . . . . ?
C4 C3 C6 O1 155.7(7) . . . . ?
C2 C3 C6 O1 -24.1(11) . . . . ?
C4 C3 C6 O2 -20.3(10) . . . . ?
C2 C3 C6 O2 159.9(8) . . . . ?
N2 C7 C8 C9 2.9(14) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C7 C8 C9 C12 -177.8(8) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C12 C9 C10 C11 176.2(7) . . . . ?
C9 C10 C11 N2 0.4(13) . . . . ?
C10 C9 C12 O3 -172.2(8) . . . . ?
C8 C9 C12 O3 4.2(11) . . . . ?
C10 C9 C12 O4 8.3(11) . . . . ?
C8 C9 C12 O4 -175.3(7) . . . . ?
C4 C5 N1 C1 0.8(12) . . . . ?
C4 C5 N1 Cd2 -180.0(5) . . . 4_565 ?
C2 C1 N1 C5 1.7(15) . . . . ?
C2 C1 N1 Cd2 -177.6(8) . . . 4_565 ?
C8 C7 N2 C11 -2.8(13) . . . . ?
C8 C7 N2 Cd2 170.8(7) . . . . ?
C10 C11 N2 C7 1.1(13) . . . . ?
C10 C11 N2 Cd2 -171.7(6) . . . . ?
O2 Cd2 N2 C7 54.9(6) . . . . ?
O4 Cd2 N2 C7 60(4) 1_655 . . . ?
N3 Cd2 N2 C7 -44.0(6) . . . . ?
N1 Cd2 N2 C7 141.0(6) 4_566 . . . ?
O5 Cd2 N2 C7 -133.5(6) . . . . ?
O2 Cd2 N2 C11 -132.2(7) . . . . ?
O4 Cd2 N2 C11 -127(4) 1_655 . . . ?
N3 Cd2 N2 C11 129.0(7) . . . . ?
N1 Cd2 N2 C11 -46.0(7) 4_566 . . . ?
O5 Cd2 N2 C11 39.5(7) . . . . ?
O3 Cd1 N3 N4 -145.9(7) 1_655 . . . ?
O3 Cd1 N3 N4 34.1(7) 3_455 . . . ?
N3 Cd1 N3 N4 21(7) 3 . . . ?
O1 Cd1 N3 N4 125.5(7) . . . . ?
O1 Cd1 N3 N4 -54.5(7) 3 . . . ?
O3 Cd1 N3 Cd2 40.3(3) 1_655 . . . ?
O3 Cd1 N3 Cd2 -139.7(3) 3_455 . . . ?
N3 Cd1 N3 Cd2 -153(7) 3 . . . ?
O1 Cd1 N3 Cd2 -48.3(3) . . . . ?
O1 Cd1 N3 Cd2 131.7(3) 3 . . . ?
O2 Cd2 N3 N4 -135.9(7) . . . . ?
O4 Cd2 N3 N4 131.4(7) 1_655 . . . ?
N1 Cd2 N3 N4 3(2) 4_566 . . . ?
O5 Cd2 N3 N4 36.1(7) . . . . ?
N2 Cd2 N3 N4 -51.6(7) . . . . ?
O2 Cd2 N3 Cd1 37.6(3) . . . . ?
O4 Cd2 N3 Cd1 -55.1(3) 1_655 . . . ?
N1 Cd2 N3 Cd1 176.4(19) 4_566 . . . ?
O5 Cd2 N3 Cd1 -150.4(3) . . . . ?
N2 Cd2 N3 Cd1 121.9(3) . . . . ?
Cd1 N3 N4 N5 90(16) . . . . ?
Cd2 N3 N4 N5 -98(16) . . . . ?
O2 C6 O1 Cd1 -31.9(12) . . . . ?
C3 C6 O1 Cd1 152.6(5) . . . . ?
O3 Cd1 O1 C6 -37.2(7) 1_655 . . . ?
O3 Cd1 O1 C6 142.8(7) 3_455 . . . ?
N3 Cd1 O1 C6 53.4(7) . . . . ?
N3 Cd1 O1 C6 -126.6(7) 3 . . . ?
O1 Cd1 O1 C6 128(33) 3 . . . ?
O1 C6 O2 Cd2 7.0(13) . . . . ?
C3 C6 O2 Cd2 -177.4(5) . . . . ?
O4 Cd2 O2 C6 83.4(7) 1_655 . . . ?
N3 Cd2 O2 C6 -12.5(8) . . . . ?
N1 Cd2 O2 C6 171.5(8) 4_566 . . . ?
O5 Cd2 O2 C6 -145.9(10) . . . . ?
N2 Cd2 O2 C6 -96.9(7) . . . . ?
O4 C12 O3 Cd1 -20.2(16) . . . 1_455 ?
C9 C12 O3 Cd1 160.4(7) . . . 1_455 ?
O3 C12 O4 Cd2 -7.1(12) . . . 1_455 ?
C9 C12 O4 Cd2 172.3(5) . . . 1_455 ?
O2 Cd2 O5 C13' 159.0(12) . . . . ?
O4 Cd2 O5 C13' -70.6(9) 1_655 . . . ?
N3 Cd2 O5 C13' 25.0(9) . . . . ?
N1 Cd2 O5 C13' -158.4(10) 4_566 . . . ?
N2 Cd2 O5 C13' 110.2(10) . . . . ?
O2 Cd2 O5 C13 117(4) . . . . ?
O4 Cd2 O5 C13 -113(4) 1_655 . . . ?
N3 Cd2 O5 C13 -17(4) . . . . ?
N1 Cd2 O5 C13 159(4) 4_566 . . . ?
N2 Cd2 O5 C13 68(4) . . . . ?
C13' O5 C13 N6 -5(2) . . . . ?
Cd2 O5 C13 N6 76(7) . . . . ?
C13' O5 C13 C16 176(9) . . . . ?
Cd2 O5 C13 C16 -104(5) . . . . ?
N6' C16 C13 N6 5(3) . . . . ?
N6' C16 C13 O5 -175(8) . . . . ?
O5 C13 N6 C14 4(7) . . . . ?
C16 C13 N6 C14 -176(3) . . . . ?
O5 C13 N6 C15 175(4) . . . . ?
C16 C13 N6 C15 -5(6) . . . . ?
C13' C14 N6 C13 1(4) . . . . ?
C13' C14 N6 C15 -167(6) . . . . ?
N6' C15 N6 C13 0(3) . . . . ?
N6' C15 N6 C14 169(6) . . . . ?
C13 O5 C13' N6' -3(5) . . . . ?
Cd2 O5 C13' N6' -133.2(11) . . . . ?
C13 O5 C13' C14 176(6) . . . . ?
Cd2 O5 C13' C14 45.9(14) . . . . ?
N6 C14 C13' O5 -174(3) . . . . ?
N6 C14 C13' N6' 6(3) . . . . ?
O5 C13' N6' C16 1.2(19) . . . . ?
C14 C13' N6' C16 -178.0(11) . . . . ?
O5 C13' N6' C15 179.7(12) . . . . ?
C14 C13' N6' C15 0.6(18) . . . . ?
C13 C16 N6' C13' 2(4) . . . . ?
C13 C16 N6' C15 -177(5) . . . . ?
N6 C15 N6' C13' -5(2) . . . . ?
N6 C15 N6' C16 173(3) . . . . ?
C17' O6 C17 N7 0(2) . . . . ?
C17' O6 C17 C18 -173(11) . . . . ?
N7' C18 C17 O6 175(11) . . . . ?
N7' C18 C17 N7 3(2) . . . . ?
O6 C17 N7 C20 8(6) . . . . ?
C18 C17 N7 C20 -178(4) . . . . ?
O6 C17 N7 C19 -179(4) . . . . ?
C18 C17 N7 C19 -4(6) . . . . ?
C17' C20 N7 C17 -6(5) . . . . ?
C17' C20 N7 C19 -179(5) . . . . ?
N7' C19 N7 C17 0(4) . . . . ?
N7' C19 N7 C20 175(4) . . . . ?
C17 O6 C17' N7' 1(4) . . . . ?
C17 O6 C17' C20 -172(7) . . . . ?
N7 C20 C17' O6 177(6) . . . . ?
N7 C20 C17' N7' 4(3) . . . . ?
O6 C17' N7' C18 4(4) . . . . ?
C20 C17' N7' C18 179(2) . . . . ?
O6 C17' N7' C19 179(2) . . . . ?
C20 C17' N7' C19 -6(3) . . . . ?
C17 C18 N7' C17' -4(5) . . . . ?
C17 C18 N7' C19 -180(5) . . . . ?
N7 C19 N7' C17' 0(3) . . . . ?
N7 C19 N7' C18 176(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 987155'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Cd3 N14 O12'
_chemical_formula_sum            'C44 H52 Cd3 N14 O12'
_chemical_formula_weight         1306.20

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/c'

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

_cell_length_a                   9.6280(4)
_cell_length_b                   21.3370(7)
_cell_length_c                   13.2080(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.953(3)
_cell_angle_gamma                90.00
_cell_volume                     2711.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6684
_cell_measurement_theta_min      2.8450
_cell_measurement_theta_max      29.1759

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11522
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         29.24
_reflns_number_total             6158
_reflns_number_gt                5351
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0331P)²+2.3834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6158
_refine_ls_number_parameters     341
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.5000 0.0000 0.5000 0.02429(8) Uani 1 2 d S . .
Cd2 Cd 0.40554(2) -0.091594(10) 0.725774(16) 0.02586(8) Uani 1 1 d . . .
C1 C 0.4751(5) -0.26705(18) 0.2905(3) 0.0584(12) Uani 1 1 d . . .
H1 H 0.5156 -0.2684 0.2276 0.070 Uiso 1 1 calc R . .
C2 C 0.4804(5) -0.21177(17) 0.3449(3) 0.0571(12) Uani 1 1 d . . .
H2 H 0.5247 -0.1768 0.3190 0.069 Uiso 1 1 calc R . .
C3 C 0.4197(3) -0.20877(14) 0.4377(2) 0.0326(7) Uani 1 1 d . . .
C4 C 0.3582(4) -0.26197(15) 0.4721(2) 0.0373(8) Uani 1 1 d . . .
H4 H 0.3178 -0.2620 0.5351 0.045 Uiso 1 1 calc R . .
C5 C 0.3557(4) -0.31538(15) 0.4142(2) 0.0373(8) Uani 1 1 d . . .
H5 H 0.3114 -0.3508 0.4384 0.045 Uiso 1 1 calc R . .
C6 C 0.4200(4) -0.14902(14) 0.4992(2) 0.0337(7) Uani 1 1 d . . .
C7 C 1.0988(4) -0.08221(19) 0.6190(3) 0.0453(9) Uani 1 1 d . . .
H7 H 1.1572 -0.0783 0.5648 0.054 Uiso 1 1 calc R . .
C8 C 0.9585(4) -0.07405(19) 0.6015(3) 0.0429(8) Uani 1 1 d . . .
H8 H 0.9239 -0.0635 0.5372 0.051 Uiso 1 1 calc R . .
C9 C 0.8700(3) -0.08153(16) 0.6799(3) 0.0336(7) Uani 1 1 d . . .
C10 C 0.9281(4) -0.0971(2) 0.7728(3) 0.0465(9) Uani 1 1 d . . .
H10 H 0.8716 -0.1037 0.8275 0.056 Uiso 1 1 calc R . .
C11 C 1.0698(4) -0.1030(2) 0.7849(3) 0.0466(9) Uani 1 1 d . . .
H11 H 1.1071 -0.1126 0.8488 0.056 Uiso 1 1 calc R . .
C12 C 0.7161(3) -0.07090(17) 0.6640(3) 0.0365(7) Uani 1 1 d . . .
C13 C 0.3601(5) 0.0147(2) 0.9009(3) 0.0520(10) Uani 1 1 d . . .
C15 C 0.2742(11) 0.1067(3) 0.9795(6) 0.136(3) Uani 1 1 d . . .
C16 C 0.3790(8) 0.1244(2) 0.9074(6) 0.103(2) Uani 1 1 d . . .
C18 C -0.0844(12) 0.1441(7) 0.7490(12) 0.284(17) Uani 1 1 d D . .
C19 C -0.0299(16) 0.1899(9) 0.6940(12) 0.228(9) Uani 1 1 d D . .
H19A H -0.0992 0.2060 0.6458 0.274 Uiso 1 1 calc R . .
H19B H 0.0477 0.1740 0.6568 0.274 Uiso 1 1 calc R . .
C20 C 0.015(4) 0.2379(8) 0.7606(14) 0.60(4) Uani 1 1 d D . .
H20A H -0.0291 0.2769 0.7404 0.722 Uiso 1 1 calc R . .
H20B H 0.1150 0.2433 0.7553 0.722 Uiso 1 1 calc R . .
C21 C -0.0153(16) 0.2246(9) 0.8643(13) 0.288(12) Uani 1 1 d D . .
H21A H -0.0781 0.2553 0.8917 0.346 Uiso 1 1 calc R . .
H21B H 0.0684 0.2221 0.9072 0.346 Uiso 1 1 calc R . .
C22 C -0.1120(10) 0.1361(4) 0.9380(7) 0.151(5) Uani 1 1 d . . .
H22A H -0.0971 0.1662 0.9913 0.226 Uiso 1 1 calc R . .
H22B H -0.0525 0.1005 0.9501 0.226 Uiso 1 1 calc R . .
H22C H -0.2073 0.1227 0.9364 0.226 Uiso 1 1 calc R . .
N1 N 0.4144(3) -0.31826(12) 0.3245(2) 0.0360(6) Uani 1 1 d . . .
N2 N 1.1553(3) -0.09547(14) 0.7100(2) 0.0378(7) Uani 1 1 d . . .
N3 N 0.3774(3) 0.00025(12) 0.6419(2) 0.0364(6) Uani 1 1 d . . .
N4 N 0.2989(3) 0.04101(15) 0.6587(2) 0.0444(7) Uani 1 1 d . . .
N5 N 0.2234(5) 0.0806(2) 0.6754(4) 0.0953(16) Uani 1 1 d . . .
N7 N -0.0833(11) 0.1618(8) 0.8506(12) 0.266(11) Uani 1 1 d D . .
O1 O 0.4303(3) -0.09926(10) 0.4515(2) 0.0533(7) Uani 1 1 d . . .
O2 O 0.4058(3) -0.15589(11) 0.59144(18) 0.0481(7) Uani 1 1 d . . .
O3 O 0.6801(3) -0.04638(16) 0.5830(2) 0.0610(8) Uani 1 1 d . . .
O4 O 0.6402(2) -0.08763(13) 0.7339(2) 0.0485(6) Uani 1 1 d . . .
O5 O 0.3766(3) -0.04050(12) 0.87974(19) 0.0528(7) Uani 1 1 d . . .
O6 O -0.1235(13) 0.0924(10) 0.7363(14) 0.352(9) Uani 1 1 d . . .
NC1 C 0.2469(9) 0.0391(3) 0.9540(4) 0.112(2) Uani 0.67 1 d P . .
NC2 N 0.4451(7) 0.0636(2) 0.8818(4) 0.0877(16) Uani 0.67 1 d P . .
NC1' N 0.2469(9) 0.0391(3) 0.9540(4) 0.112(2) Uani 0.33 1 d P . .
NC2' C 0.4451(7) 0.0636(2) 0.8818(4) 0.0877(16) Uani 0.33 1 d P . .
C17 C 0.5619(9) 0.0593(5) 0.8409(8) 0.091(3) Uani 0.67 1 d P . .
C17' C 0.1752(19) 0.0099(7) 1.0077(13) 0.075(5) Uani 0.33 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N3 2.249(3) 3_656 ?
Cd1 N3 2.249(3) . ?
Cd1 O3 2.249(3) . ?
Cd1 O3 2.249(2) 3_656 ?
Cd1 O1 2.306(2) . ?
Cd1 O1 2.306(2) 3_656 ?
Cd2 O2 2.243(2) . ?
Cd2 O4 2.260(2) . ?
Cd2 N3 2.263(3) . ?
Cd2 N1 2.324(3) 4_556 ?
Cd2 O5 2.333(2) . ?
Cd2 N2 2.413(3) 1_455 ?
C1 N1 1.325(5) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(4) . ?
C3 C6 1.512(4) . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.331(4) . ?
C5 H5 0.9300 . ?
C6 O2 1.239(4) . ?
C6 O1 1.241(4) . ?
C7 N2 1.332(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(5) . ?
C9 C12 1.507(5) . ?
C10 C11 1.374(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.317(4) . ?
C11 H11 0.9300 . ?
C12 O3 1.230(4) . ?
C12 O4 1.249(4) . ?
C13 O5 1.222(5) . ?
C13 NC2 1.354(7) . ?
C13 NC1 1.416(8) . ?
C15 C16 1.460(11) . ?
C15 NC1 1.503(9) . ?
C16 NC2 1.490(7) . ?
C18 O6 1.175(18) . ?
C18 C19 1.335(9) . ?
C18 N7 1.394(10) . ?
C19 C20 1.41(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.440(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N7 1.50(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N7 1.32(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cd2 2.324(3) 4 ?
N2 Cd2 2.413(3) 1_655 ?
N3 N4 1.178(4) . ?
N4 N5 1.141(5) . ?
NC1 C17' 1.183(15) . ?
NC2 C17 1.268(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 180.0 3_656 . ?
N3 Cd1 O3 89.27(10) 3_656 . ?
N3 Cd1 O3 90.73(10) . . ?
N3 Cd1 O3 90.73(10) 3_656 3_656 ?
N3 Cd1 O3 89.27(10) . 3_656 ?
O3 Cd1 O3 180.00(13) . 3_656 ?
N3 Cd1 O1 85.54(10) 3_656 . ?
N3 Cd1 O1 94.46(10) . . ?
O3 Cd1 O1 86.76(12) . . ?
O3 Cd1 O1 93.24(12) 3_656 . ?
N3 Cd1 O1 94.46(10) 3_656 3_656 ?
N3 Cd1 O1 85.54(10) . 3_656 ?
O3 Cd1 O1 93.24(12) . 3_656 ?
O3 Cd1 O1 86.76(12) 3_656 3_656 ?
O1 Cd1 O1 180.00(13) . 3_656 ?
O2 Cd2 O4 91.86(10) . . ?
O2 Cd2 N3 98.38(9) . . ?
O4 Cd2 N3 95.39(10) . . ?
O2 Cd2 N1 86.36(9) . 4_556 ?
O4 Cd2 N1 89.24(10) . 4_556 ?
N3 Cd2 N1 173.25(10) . 4_556 ?
O2 Cd2 O5 168.23(9) . . ?
O4 Cd2 O5 95.17(11) . . ?
N3 Cd2 O5 90.36(9) . . ?
N1 Cd2 O5 84.31(9) 4_556 . ?
O2 Cd2 N2 86.49(10) . 1_455 ?
O4 Cd2 N2 177.78(9) . 1_455 ?
N3 Cd2 N2 83.38(10) . 1_455 ?
N1 Cd2 N2 92.15(10) 4_556 1_455 ?
O5 Cd2 N2 86.70(11) . 1_455 ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C6 121.0(3) . . ?
C2 C3 C6 121.7(3) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O2 C6 O1 127.9(3) . . ?
O2 C6 C3 115.5(3) . . ?
O1 C6 C3 116.5(3) . . ?
N2 C7 C8 123.2(3) . . ?
N2 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 C12 120.7(3) . . ?
C10 C9 C12 122.0(3) . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N2 C11 C10 123.0(3) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
O3 C12 O4 127.6(3) . . ?
O3 C12 C9 115.6(3) . . ?
O4 C12 C9 116.8(3) . . ?
O5 C13 NC2 128.0(5) . . ?
O5 C13 NC1 125.1(5) . . ?
NC2 C13 NC1 106.8(5) . . ?
C16 C15 NC1 102.8(5) . . ?
C15 C16 NC2 103.4(5) . . ?
O6 C18 C19 137.6(19) . . ?
O6 C18 N7 112.6(15) . . ?
C19 C18 N7 109.6(16) . . ?
C18 C19 C20 108.2(14) . . ?
C18 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 C21 112.4(16) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 N7 99.5(17) . . ?
C20 C21 H21A 111.9 . . ?
N7 C21 H21A 111.9 . . ?
C20 C21 H21B 111.9 . . ?
N7 C21 H21B 111.9 . . ?
H21A C21 H21B 109.6 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cd2 120.1(2) . 4 ?
C5 N1 Cd2 121.9(2) . 4 ?
C11 N2 C7 117.2(3) . . ?
C11 N2 Cd2 125.9(2) . 1_655 ?
C7 N2 Cd2 116.5(2) . 1_655 ?
N4 N3 Cd1 121.1(2) . . ?
N4 N3 Cd2 127.9(2) . . ?
Cd1 N3 Cd2 110.39(11) . . ?
N5 N4 N3 179.6(5) . . ?
C22 N7 C18 137.4(16) . . ?
C22 N7 C21 111.8(11) . . ?
C18 N7 C21 110.3(17) . . ?
C6 O1 Cd1 132.2(2) . . ?
C6 O2 Cd2 135.1(2) . . ?
C12 O3 Cd1 143.2(2) . . ?
C12 O4 Cd2 125.8(2) . . ?
C13 O5 Cd2 132.1(2) . . ?
C17' NC1 C13 125.3(8) . . ?
C17' NC1 C15 118.2(9) . . ?
C13 NC1 C15 109.4(7) . . ?
C17 NC2 C13 125.1(6) . . ?
C17 NC2 C16 123.4(7) . . ?
C13 NC2 C16 111.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.6(8) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C6 -178.7(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C6 C3 C4 C5 178.3(3) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
C4 C3 C6 O2 23.2(5) . . . . ?
C2 C3 C6 O2 -157.1(4) . . . . ?
C4 C3 C6 O1 -154.8(4) . . . . ?
C2 C3 C6 O1 24.9(5) . . . . ?
N2 C7 C8 C9 -2.0(6) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C7 C8 C9 C12 178.0(4) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C12 C9 C10 C11 -176.4(4) . . . . ?
C9 C10 C11 N2 -1.4(7) . . . . ?
C8 C9 C12 O3 -10.7(5) . . . . ?
C10 C9 C12 O3 167.4(4) . . . . ?
C8 C9 C12 O4 169.5(3) . . . . ?
C10 C9 C12 O4 -12.4(5) . . . . ?
NC1 C15 C16 NC2 -24.0(8) . . . . ?
O6 C18 C19 C20 -170(2) . . . . ?
N7 C18 C19 C20 3(2) . . . . ?
C18 C19 C20 C21 -2(3) . . . . ?
C19 C20 C21 N7 1(3) . . . . ?
C2 C1 N1 C5 0.6(7) . . . . ?
C2 C1 N1 Cd2 178.4(4) . . . 4 ?
C4 C5 N1 C1 -1.0(6) . . . . ?
C4 C5 N1 Cd2 -178.8(3) . . . 4 ?
C10 C11 N2 C7 -0.6(6) . . . . ?
C10 C11 N2 Cd2 171.8(3) . . . 1_655 ?
C8 C7 N2 C11 2.3(6) . . . . ?
C8 C7 N2 Cd2 -170.8(3) . . . 1_655 ?
N3 Cd1 N3 N4 35(100) 3_656 . . . ?
O3 Cd1 N3 N4 146.7(3) . . . . ?
O3 Cd1 N3 N4 -33.3(3) 3_656 . . . ?
O1 Cd1 N3 N4 -126.5(3) . . . . ?
O1 Cd1 N3 N4 53.5(3) 3_656 . . . ?
N3 Cd1 N3 Cd2 -153(100) 3_656 . . . ?
O3 Cd1 N3 Cd2 -41.52(15) . . . . ?
O3 Cd1 N3 Cd2 138.48(15) 3_656 . . . ?
O1 Cd1 N3 Cd2 45.28(14) . . . . ?
O1 Cd1 N3 Cd2 -134.72(14) 3_656 . . . ?
O2 Cd2 N3 N4 132.7(3) . . . . ?
O4 Cd2 N3 N4 -134.6(3) . . . . ?
N1 Cd2 N3 N4 -1.6(11) 4_556 . . . ?
O5 Cd2 N3 N4 -39.4(3) . . . . ?
N2 Cd2 N3 N4 47.2(3) 1_455 . . . ?
O2 Cd2 N3 Cd1 -38.44(15) . . . . ?
O4 Cd2 N3 Cd1 54.24(14) . . . . ?
N1 Cd2 N3 Cd1 -172.7(8) 4_556 . . . ?
O5 Cd2 N3 Cd1 149.46(14) . . . . ?
N2 Cd2 N3 Cd1 -123.90(14) 1_455 . . . ?
Cd1 N3 N4 N5 -104(88) . . . . ?
Cd2 N3 N4 N5 86(88) . . . . ?
O6 C18 N7 C22 1(2) . . . . ?
C19 C18 N7 C22 -173.8(14) . . . . ?
O6 C18 N7 C21 172.5(13) . . . . ?
C19 C18 N7 C21 -2.8(15) . . . . ?
C20 C21 N7 C22 174.6(17) . . . . ?
C20 C21 N7 C18 1(2) . . . . ?
O2 C6 O1 Cd1 23.2(6) . . . . ?
C3 C6 O1 Cd1 -159.1(2) . . . . ?
N3 Cd1 O1 C6 135.6(4) 3_656 . . . ?
N3 Cd1 O1 C6 -44.4(4) . . . . ?
O3 Cd1 O1 C6 46.1(4) . . . . ?
O3 Cd1 O1 C6 -133.9(4) 3_656 . . . ?
O1 Cd1 O1 C6 -59(100) 3_656 . . . ?
O1 C6 O2 Cd2 -5.4(6) . . . . ?
C3 C6 O2 Cd2 176.9(2) . . . . ?
O4 Cd2 O2 C6 -79.9(4) . . . . ?
N3 Cd2 O2 C6 15.8(4) . . . . ?
N1 Cd2 O2 C6 -169.0(4) 4_556 . . . ?
O5 Cd2 O2 C6 153.4(4) . . . . ?
N2 Cd2 O2 C6 98.6(4) 1_455 . . . ?
O4 C12 O3 Cd1 12.7(8) . . . . ?
C9 C12 O3 Cd1 -167.1(3) . . . . ?
N3 Cd1 O3 C12 -172.4(5) 3_656 . . . ?
N3 Cd1 O3 C12 7.6(5) . . . . ?
O3 Cd1 O3 C12 61(100) 3_656 . . . ?
O1 Cd1 O3 C12 -86.8(5) . . . . ?
O1 Cd1 O3 C12 93.2(5) 3_656 . . . ?
O3 C12 O4 Cd2 9.7(6) . . . . ?
C9 C12 O4 Cd2 -170.5(2) . . . . ?
O2 Cd2 O4 C12 56.7(3) . . . . ?
N3 Cd2 O4 C12 -41.9(3) . . . . ?
N1 Cd2 O4 C12 143.0(3) 4_556 . . . ?
O5 Cd2 O4 C12 -132.8(3) . . . . ?
N2 Cd2 O4 C12 14(3) 1_455 . . . ?
NC2 C13 O5 Cd2 -58.5(6) . . . . ?
NC1 C13 O5 Cd2 123.5(4) . . . . ?
O2 Cd2 O5 C13 -141.3(5) . . . . ?
O4 Cd2 O5 C13 92.3(4) . . . . ?
N3 Cd2 O5 C13 -3.1(4) . . . . ?
N1 Cd2 O5 C13 -179.0(4) 4_556 . . . ?
N2 Cd2 O5 C13 -86.5(4) 1_455 . . . ?
O5 C13 NC1 C17' 21.6(15) . . . . ?
NC2 C13 NC1 C17' -156.7(13) . . . . ?
O5 C13 NC1 C15 171.3(5) . . . . ?
NC2 C13 NC1 C15 -7.1(6) . . . . ?
C16 C15 NC1 C17' 172.4(13) . . . . ?
C16 C15 NC1 C13 20.3(8) . . . . ?
O5 C13 NC2 C17 -2.8(10) . . . . ?
NC1 C13 NC2 C17 175.4(7) . . . . ?
O5 C13 NC2 C16 172.5(4) . . . . ?
NC1 C13 NC2 C16 -9.3(6) . . . . ?
C15 C16 NC2 C17 -162.6(8) . . . . ?
C15 C16 NC2 C13 22.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.835
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 987156'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 Cd3 N18 O12'
_chemical_formula_sum            'C44 H56 Cd3 N18 O12'
_chemical_formula_weight         1366.27

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/c'

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

_cell_length_a                   9.6380(12)
_cell_length_b                   15.4430(15)
_cell_length_c                   18.7170(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2785.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3572
_cell_measurement_theta_min      2.8480
_cell_measurement_theta_max      29.1782

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_T_max  0.7686
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9834
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4810
_reflns_number_gt                3756
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0401P)²+1.3485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4810
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.0000 0.0000 0.0000 0.03182(14) Uani 1 2 d S . .
Cd2 Cd 0.11647(3) -0.21690(2) -0.060981(17) 0.03216(12) Uani 1 1 d . . .
C1 C -0.5819(5) -0.1446(4) -0.0166(3) 0.0572(15) Uani 1 1 d . . .
H1 H -0.6425 -0.1073 0.0069 0.069 Uiso 1 1 calc R . .
C2 C -0.4430(5) -0.1301(3) -0.0091(3) 0.0484(13) Uani 1 1 d . . .
H2 H -0.4111 -0.0838 0.0181 0.058 Uiso 1 1 calc R . .
C3 C -0.3511(5) -0.1847(3) -0.0423(3) 0.0366(11) Uani 1 1 d . . .
C4 C -0.4070(5) -0.2515(3) -0.0817(3) 0.0454(13) Uani 1 1 d . . .
H4 H -0.3486 -0.2905 -0.1047 0.055 Uiso 1 1 calc R . .
C5 C -0.5473(5) -0.2610(3) -0.0872(3) 0.0471(13) Uani 1 1 d . . .
H5 H -0.5817 -0.3063 -0.1148 0.057 Uiso 1 1 calc R . .
C6 C -0.1981(5) -0.1689(3) -0.0369(3) 0.0378(11) Uani 1 1 d . . .
C7 C 0.0507(5) -0.1727(3) 0.2994(3) 0.0413(12) Uani 1 1 d . . .
H7 H -0.0064 -0.1466 0.3332 0.050 Uiso 1 1 calc R . .
C8 C 0.0464(5) -0.1423(3) 0.2306(2) 0.0400(12) Uani 1 1 d . . .
H8 H -0.0099 -0.0956 0.2187 0.048 Uiso 1 1 calc R . .
C9 C 0.1257(5) -0.1817(3) 0.1800(2) 0.0316(10) Uani 1 1 d . . .
C10 C 0.2087(5) -0.2497(3) 0.2009(3) 0.0394(12) Uani 1 1 d . . .
H10 H 0.2631 -0.2787 0.1676 0.047 Uiso 1 1 calc R . .
C11 C 0.2105(5) -0.2744(3) 0.2715(3) 0.0407(12) Uani 1 1 d . . .
H11 H 0.2693 -0.3192 0.2852 0.049 Uiso 1 1 calc R . .
C12 C 0.1189(5) -0.1528(3) 0.1031(2) 0.0367(11) Uani 1 1 d . . .
C13 C 0.1082(6) -0.4025(3) 0.0226(3) 0.0480(13) Uani 1 1 d . . .
C14 C 0.0371(7) -0.4506(4) 0.1313(3) 0.0665(17) Uani 1 1 d . . .
H14A H -0.0246 -0.4978 0.1440 0.080 Uiso 1 1 calc R . .
H14B H 0.0355 -0.4075 0.1690 0.080 Uiso 1 1 calc R . .
C15 C 0.1797(8) -0.4826(4) 0.1188(4) 0.079(2) Uani 1 1 d . . .
H15A H 0.2412 -0.4666 0.1576 0.094 Uiso 1 1 calc R . .
H15B H 0.1813 -0.5450 0.1129 0.094 Uiso 1 1 calc R . .
C16 C -0.1307(6) -0.3687(4) 0.0539(4) 0.080(2) Uani 1 1 d . . .
H16A H -0.1954 -0.3861 0.0901 0.119 Uiso 1 1 calc R . .
H16B H -0.1675 -0.3829 0.0077 0.119 Uiso 1 1 calc R . .
H16C H -0.1155 -0.3074 0.0568 0.119 Uiso 1 1 calc R . .
C17 C 0.3491(7) -0.4492(5) 0.0209(5) 0.099(3) Uani 1 1 d . . .
H17A H 0.4116 -0.4772 0.0534 0.149 Uiso 1 1 calc R . .
H17B H 0.3852 -0.3932 0.0084 0.149 Uiso 1 1 calc R . .
H17C H 0.3396 -0.4837 -0.0215 0.149 Uiso 1 1 calc R . .
C18 C -0.4128(8) -0.3755(5) 0.2108(5) 0.095(2) Uani 1 1 d . . .
C19 C -0.2141(8) -0.3271(5) 0.2598(4) 0.080(2) Uani 1 1 d . . .
H19A H -0.2077 -0.2895 0.3012 0.096 Uiso 1 1 calc R . .
H19B H -0.1304 -0.3212 0.2314 0.096 Uiso 1 1 calc R . .
C20 C -0.2378(8) -0.4193(5) 0.2813(4) 0.088(2) Uani 1 1 d . . .
H20A H -0.1595 -0.4555 0.2683 0.106 Uiso 1 1 calc R . .
H20B H -0.2541 -0.4242 0.3323 0.106 Uiso 1 1 calc R . .
C21 C -0.3595(9) -0.2259(5) 0.1871(6) 0.129(4) Uani 1 1 d . . .
H21A H -0.2872 -0.1866 0.2009 0.193 Uiso 1 1 calc R . .
H21B H -0.4474 -0.2040 0.2031 0.193 Uiso 1 1 calc R . .
H21C H -0.3605 -0.2315 0.1360 0.193 Uiso 1 1 calc R . .
C22 C -0.4199(11) -0.5244(6) 0.2512(9) 0.215(8) Uani 1 1 d . . .
H22A H -0.3579 -0.5634 0.2752 0.322 Uiso 1 1 calc R . .
H22B H -0.4424 -0.5473 0.2049 0.322 Uiso 1 1 calc R . .
H22C H -0.5032 -0.5180 0.2787 0.322 Uiso 1 1 calc R . .
N1 N -0.6365(4) -0.2087(3) -0.0552(2) 0.0438(10) Uani 1 1 d . . .
N2 N 0.1321(4) -0.2373(2) 0.3206(2) 0.0370(9) Uani 1 1 d . . .
N3 N 0.1212(4) -0.0715(3) -0.0851(2) 0.0455(10) Uani 1 1 d . . .
N4 N 0.1710(6) -0.0368(3) -0.1333(3) 0.0711(16) Uani 1 1 d . . .
N5 N 0.2150(10) -0.0024(4) -0.1819(5) 0.150(4) Uani 1 1 d . . .
N6 N -0.0016(5) -0.4134(3) 0.0643(2) 0.0570(12) Uani 1 1 d . . .
N7 N 0.2167(5) -0.4393(3) 0.0540(3) 0.0718(15) Uani 1 1 d . . .
N8 N -0.3349(7) -0.3083(4) 0.2185(4) 0.0904(19) Uani 1 1 d . . .
N9 N -0.3539(7) -0.4412(4) 0.2430(6) 0.142(4) Uani 1 1 d . . .
O1 O 0.1066(4) -0.0741(2) 0.09189(17) 0.0477(9) Uani 1 1 d . . .
O2 O 0.1288(4) -0.2117(2) 0.05798(17) 0.0504(9) Uani 1 1 d . . .
O3 O -0.1612(3) -0.1071(2) 0.0007(2) 0.0558(10) Uani 1 1 d . . .
O4 O -0.1205(3) -0.2196(2) -0.07033(19) 0.0453(9) Uani 1 1 d . . .
O5 O 0.1095(4) -0.3657(2) -0.03721(19) 0.0512(9) Uani 1 1 d . . .
O6 O -0.5207(7) -0.3774(4) 0.1757(5) 0.177(4) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N3 2.262(4) 3 ?
Cd1 N3 2.262(4) . ?
Cd1 O3 2.270(3) . ?
Cd1 O3 2.270(3) 3 ?
Cd1 O1 2.307(3) . ?
Cd1 O1 2.307(3) 3 ?
Cd2 O2 2.231(3) . ?
Cd2 O4 2.291(3) . ?
Cd2 N3 2.291(4) . ?
Cd2 N2 2.331(4) 4 ?
Cd2 O5 2.341(3) . ?
Cd2 N1 2.387(4) 1_655 ?
C1 N1 1.335(6) . ?
C1 C2 1.364(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(7) . ?
C3 C6 1.498(6) . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.323(6) . ?
C5 H5 0.9300 . ?
C6 O3 1.237(6) . ?
C6 O4 1.251(6) . ?
C7 N2 1.330(6) . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C12 1.508(6) . ?
C10 C11 1.375(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.322(6) . ?
C11 H11 0.9300 . ?
C12 O1 1.239(5) . ?
C12 O2 1.245(6) . ?
C13 O5 1.256(6) . ?
C13 N6 1.325(7) . ?
C13 N7 1.328(7) . ?
C14 N6 1.429(7) . ?
C14 C15 1.479(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N7 1.429(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N6 1.436(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N7 1.427(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O6 1.230(9) . ?
C18 N8 1.288(9) . ?
C18 N9 1.310(9) . ?
C19 N8 1.427(8) . ?
C19 C20 1.498(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N9 1.370(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N8 1.422(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N9 1.442(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cd2 2.387(4) 1_455 ?
N2 Cd2 2.331(4) 4_556 ?
N3 N4 1.154(6) . ?
N4 N5 1.137(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
N3 Cd1 N3 180.0(3) 3 . ?
N3 Cd1 O3 89.89(14) 3 . ?
N3 Cd1 O3 90.11(14) . . ?
N3 Cd1 O3 90.11(14) 3 3 ?
N3 Cd1 O3 89.89(14) . 3 ?
O3 Cd1 O3 180.00(13) . 3 ?
N3 Cd1 O1 86.97(14) 3 . ?
N3 Cd1 O1 93.03(14) . . ?
O3 Cd1 O1 86.51(13) . . ?
O3 Cd1 O1 93.49(13) 3 . ?
N3 Cd1 O1 93.03(14) 3 3 ?
N3 Cd1 O1 86.97(14) . 3 ?
O3 Cd1 O1 93.49(13) . 3 ?
O3 Cd1 O1 86.51(13) 3 3 ?
O1 Cd1 O1 180.0(2) . 3 ?
O2 Cd2 O4 97.46(13) . . ?
O2 Cd2 N3 99.23(14) . . ?
O4 Cd2 N3 91.29(13) . . ?
O2 Cd2 N2 162.96(12) . 4 ?
O4 Cd2 N2 89.21(13) . 4 ?
N3 Cd2 N2 96.26(14) . 4 ?
O2 Cd2 O5 81.19(12) . . ?
O4 Cd2 O5 88.18(12) . . ?
N3 Cd2 O5 179.36(14) . . ?
N2 Cd2 O5 83.38(13) 4 . ?
O2 Cd2 N1 84.26(14) . 1_655 ?
O4 Cd2 N1 177.33(13) . 1_655 ?
N3 Cd2 N1 86.41(14) . 1_655 ?
N2 Cd2 N1 89.69(14) 4 1_655 ?
O5 Cd2 N1 94.11(13) . 1_655 ?
N1 C1 C2 124.4(5) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 116.7(4) . . ?
C2 C3 C6 120.3(4) . . ?
C4 C3 C6 123.0(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 122.9(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.6 . . ?
O3 C6 O4 126.5(4) . . ?
O3 C6 C3 116.6(4) . . ?
O4 C6 C3 116.9(4) . . ?
N2 C7 C8 123.7(5) . . ?
N2 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 118.0(4) . . ?
C8 C9 C12 120.5(4) . . ?
C10 C9 C12 121.5(4) . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 122.8(5) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
O1 C12 O2 127.5(4) . . ?
O1 C12 C9 117.1(4) . . ?
O2 C12 C9 115.3(4) . . ?
O5 C13 N6 126.2(6) . . ?
O5 C13 N7 125.5(5) . . ?
N6 C13 N7 108.3(5) . . ?
N6 C14 C15 103.8(5) . . ?
N6 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
N6 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N7 C15 C14 102.1(5) . . ?
N7 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
N7 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 N8 124.9(8) . . ?
O6 C18 N9 126.4(8) . . ?
N8 C18 N9 108.6(7) . . ?
N8 C19 C20 102.4(6) . . ?
N8 C19 H19A 111.3 . . ?
C20 C19 H19A 111.3 . . ?
N8 C19 H19B 111.3 . . ?
C20 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
N9 C20 C19 102.6(6) . . ?
N9 C20 H20A 111.2 . . ?
C19 C20 H20A 111.3 . . ?
N9 C20 H20B 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 N1 C1 116.3(4) . . ?
C5 N1 Cd2 126.5(3) . 1_455 ?
C1 N1 Cd2 117.2(3) . 1_455 ?
C11 N2 C7 117.0(4) . . ?
C11 N2 Cd2 124.6(3) . 4_556 ?
C7 N2 Cd2 118.3(3) . 4_556 ?
N4 N3 Cd1 122.6(4) . . ?
N4 N3 Cd2 128.1(4) . . ?
Cd1 N3 Cd2 109.24(17) . . ?
N5 N4 N3 177.3(9) . . ?
C13 N6 C14 111.1(5) . . ?
C13 N6 C16 123.4(5) . . ?
C14 N6 C16 122.6(5) . . ?
C13 N7 C17 123.9(6) . . ?
C13 N7 C15 112.3(5) . . ?
C17 N7 C15 122.8(6) . . ?
C18 N8 C19 111.9(6) . . ?
C18 N8 C21 125.2(7) . . ?
C19 N8 C21 122.8(7) . . ?
C18 N9 C20 113.8(7) . . ?
C18 N9 C22 123.2(8) . . ?
C20 N9 C22 121.6(8) . . ?
C12 O1 Cd1 130.9(3) . . ?
C12 O2 Cd2 134.3(3) . . ?
C6 O3 Cd1 139.0(3) . . ?
C6 O4 Cd2 123.1(3) . . ?
C13 O5 Cd2 127.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.9(9) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C6 178.2(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C6 C3 C4 C5 -177.3(5) . . . . ?
C3 C4 C5 N1 -0.9(9) . . . . ?
C2 C3 C6 O3 2.7(7) . . . . ?
C4 C3 C6 O3 -179.4(5) . . . . ?
C2 C3 C6 O4 -177.7(5) . . . . ?
C4 C3 C6 O4 0.1(7) . . . . ?
N2 C7 C8 C9 2.3(7) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C7 C8 C9 C12 177.2(4) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C12 C9 C10 C11 -179.3(4) . . . . ?
C9 C10 C11 N2 2.2(7) . . . . ?
C8 C9 C12 O1 37.8(6) . . . . ?
C10 C9 C12 O1 -144.0(5) . . . . ?
C8 C9 C12 O2 -143.3(5) . . . . ?
C10 C9 C12 O2 34.9(6) . . . . ?
N6 C14 C15 N7 15.0(6) . . . . ?
N8 C19 C20 N9 7.2(8) . . . . ?
C4 C5 N1 C1 0.2(8) . . . . ?
C4 C5 N1 Cd2 179.5(4) . . . 1_455 ?
C2 C1 N1 C5 0.7(8) . . . . ?
C2 C1 N1 Cd2 -178.7(5) . . . 1_455 ?
C10 C11 N2 C7 -1.0(7) . . . . ?
C10 C11 N2 Cd2 174.8(3) . . . 4_556 ?
C8 C7 N2 C11 -1.2(7) . . . . ?
C8 C7 N2 Cd2 -177.3(4) . . . 4_556 ?
N3 Cd1 N3 N4 161(100) 3 . . . ?
O3 Cd1 N3 N4 138.1(5) . . . . ?
O3 Cd1 N3 N4 -41.9(5) 3 . . . ?
O1 Cd1 N3 N4 -135.4(5) . . . . ?
O1 Cd1 N3 N4 44.6(5) 3 . . . ?
N3 Cd1 N3 Cd2 -17(100) 3 . . . ?
O3 Cd1 N3 Cd2 -39.37(17) . . . . ?
O3 Cd1 N3 Cd2 140.63(17) 3 . . . ?
O1 Cd1 N3 Cd2 47.14(17) . . . . ?
O1 Cd1 N3 Cd2 -132.86(17) 3 . . . ?
O2 Cd2 N3 N4 145.8(5) . . . . ?
O4 Cd2 N3 N4 -116.4(5) . . . . ?
N2 Cd2 N3 N4 -27.0(5) 4 . . . ?
O5 Cd2 N3 N4 -83(13) . . . . ?
N1 Cd2 N3 N4 62.2(5) 1_655 . . . ?
O2 Cd2 N3 Cd1 -36.90(19) . . . . ?
O4 Cd2 N3 Cd1 60.87(18) . . . . ?
N2 Cd2 N3 Cd1 150.22(17) 4 . . . ?
O5 Cd2 N3 Cd1 94(13) . . . . ?
N1 Cd2 N3 Cd1 -120.49(18) 1_655 . . . ?
Cd1 N3 N4 N5 -77(15) . . . . ?
Cd2 N3 N4 N5 100(14) . . . . ?
O5 C13 N6 C14 -174.6(5) . . . . ?
N7 C13 N6 C14 7.2(6) . . . . ?
O5 C13 N6 C16 -13.6(9) . . . . ?
N7 C13 N6 C16 168.2(6) . . . . ?
C15 C14 N6 C13 -14.4(6) . . . . ?
C15 C14 N6 C16 -175.6(5) . . . . ?
O5 C13 N7 C17 -5.9(9) . . . . ?
N6 C13 N7 C17 172.4(6) . . . . ?
O5 C13 N7 C15 -174.7(5) . . . . ?
N6 C13 N7 C15 3.6(7) . . . . ?
C14 C15 N7 C13 -12.1(7) . . . . ?
C14 C15 N7 C17 179.0(6) . . . . ?
O6 C18 N8 C19 -177.6(9) . . . . ?
N9 C18 N8 C19 -1.0(11) . . . . ?
O6 C18 N8 C21 -0.9(15) . . . . ?
N9 C18 N8 C21 175.7(9) . . . . ?
C20 C19 N8 C18 -4.1(9) . . . . ?
C20 C19 N8 C21 179.1(8) . . . . ?
O6 C18 N9 C20 -176.9(10) . . . . ?
N8 C18 N9 C20 6.5(12) . . . . ?
O6 C18 N9 C22 -10.0(18) . . . . ?
N8 C18 N9 C22 173.5(11) . . . . ?
C19 C20 N9 C18 -8.7(11) . . . . ?
C19 C20 N9 C22 -175.9(10) . . . . ?
O2 C12 O1 Cd1 31.9(8) . . . . ?
C9 C12 O1 Cd1 -149.4(3) . . . . ?
N3 Cd1 O1 C12 126.0(4) 3 . . . ?
N3 Cd1 O1 C12 -54.0(4) . . . . ?
O3 Cd1 O1 C12 35.9(4) . . . . ?
O3 Cd1 O1 C12 -144.1(4) 3 . . . ?
O1 Cd1 O1 C12 151(100) 3 . . . ?
O1 C12 O2 Cd2 -5.0(8) . . . . ?
C9 C12 O2 Cd2 176.2(3) . . . . ?
O4 Cd2 O2 C12 -81.8(5) . . . . ?
N3 Cd2 O2 C12 10.8(5) . . . . ?
N2 Cd2 O2 C12 165.9(4) 4 . . . ?
O5 Cd2 O2 C12 -168.7(5) . . . . ?
N1 Cd2 O2 C12 96.2(5) 1_655 . . . ?
O4 C6 O3 Cd1 39.7(8) . . . . ?
C3 C6 O3 Cd1 -140.8(4) . . . . ?
N3 Cd1 O3 C6 163.8(5) 3 . . . ?
N3 Cd1 O3 C6 -16.2(5) . . . . ?
O3 Cd1 O3 C6 -6.3(5) 3 . . . ?
O1 Cd1 O3 C6 -109.2(5) . . . . ?
O1 Cd1 O3 C6 70.8(5) 3 . . . ?
O3 C6 O4 Cd2 6.0(7) . . . . ?
C3 C6 O4 Cd2 -173.5(3) . . . . ?
O2 Cd2 O4 C6 47.5(4) . . . . ?
N3 Cd2 O4 C6 -52.0(4) . . . . ?
N2 Cd2 O4 C6 -148.2(4) 4 . . . ?
O5 Cd2 O4 C6 128.4(4) . . . . ?
N1 Cd2 O4 C6 -83(3) 1_655 . . . ?
N6 C13 O5 Cd2 80.7(6) . . . . ?
N7 C13 O5 Cd2 -101.3(6) . . . . ?
O2 Cd2 O5 C13 2.8(5) . . . . ?
O4 Cd2 O5 C13 -95.0(5) . . . . ?
N3 Cd2 O5 C13 -128(13) . . . . ?
N2 Cd2 O5 C13 175.6(5) 4 . . . ?
N1 Cd2 O5 C13 86.4(5) 1_655 . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 987157'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H72 Cd3 N32 O7'
_chemical_formula_sum            'C48 H72 Cd3 N32 O7'
_chemical_formula_weight         1546.58

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/c'

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

_cell_length_a                   10.9740(5)
_cell_length_b                   22.6690(13)
_cell_length_c                   14.1060(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.637(4)
_cell_angle_gamma                90.00
_cell_volume                     3485.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3258
_cell_measurement_theta_min      3.0567
_cell_measurement_theta_max      29.1440

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14789
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         29.21
_reflns_number_total             7934
_reflns_number_gt                4753
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0448P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7934
_refine_ls_number_parameters     473
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.03483(16) Uani 1 2 d S . .
Cd2 Cd -0.13181(3) 0.073232(19) -0.22194(3) 0.03501(13) Uani 1 1 d . . .
C1 C 0.6181(5) 0.0565(3) -0.1317(4) 0.0577(19) Uani 1 1 d . . .
H1 H 0.6776 0.0444 -0.0833 0.069 Uiso 1 1 calc R . .
C2 C 0.4987(5) 0.0542(3) -0.1158(4) 0.059(2) Uani 1 1 d . . .
H2 H 0.4784 0.0405 -0.0575 0.070 Uiso 1 1 calc R . .
C3 C 0.4077(5) 0.0719(3) -0.1844(4) 0.0409(14) Uani 1 1 d . . .
C4 C 0.4441(5) 0.0928(3) -0.2686(4) 0.0569(19) Uani 1 1 d . . .
H4 H 0.3863 0.1064 -0.3171 0.068 Uiso 1 1 calc R . .
C5 C 0.5664(5) 0.0932(3) -0.2797(4) 0.0529(17) Uani 1 1 d . . .
H5 H 0.5893 0.1068 -0.3372 0.063 Uiso 1 1 calc R . .
C6 C 0.2797(5) 0.0662(3) -0.1693(4) 0.0414(14) Uani 1 1 d . . .
C7 C -0.0797(6) 0.2923(3) 0.2346(4) 0.0607(19) Uani 1 1 d . . .
H7 H -0.0493 0.2937 0.2989 0.073 Uiso 1 1 calc R . .
C8 C -0.0761(6) 0.2400(3) 0.1887(4) 0.0604(19) Uani 1 1 d . . .
H8 H -0.0431 0.2069 0.2209 0.072 Uiso 1 1 calc R . .
C9 C -0.1218(5) 0.2364(3) 0.0939(4) 0.0431(14) Uani 1 1 d . . .
C10 C -0.1684(5) 0.2868(3) 0.0495(4) 0.0488(15) Uani 1 1 d . . .
H10 H -0.2002 0.2865 -0.0146 0.059 Uiso 1 1 calc R . .
C11 C -0.1667(5) 0.3376(3) 0.1023(4) 0.0454(14) Uani 1 1 d . . .
H11 H -0.1980 0.3716 0.0718 0.054 Uiso 1 1 calc R . .
C12 C -0.1174(5) 0.1814(3) 0.0407(4) 0.0437(14) Uani 1 1 d . . .
C13 C -0.2772(12) -0.0274(6) -0.4807(9) 0.172(3) Uani 1 1 d DU . .
H13A H -0.2773 -0.0667 -0.5057 0.257 Uiso 1 1 calc R A 1
H13B H -0.2768 0.0004 -0.5321 0.257 Uiso 1 1 calc R A 1
H13C H -0.3493 -0.0214 -0.4493 0.257 Uiso 1 1 calc R A 1
C15 C 0.0214(12) -0.0508(6) -0.3475(10) 0.168(3) Uani 1 1 d DU . .
H15A H 0.0793 -0.0821 -0.3525 0.252 Uiso 1 1 calc R B 1
H15B H -0.0001 -0.0492 -0.2835 0.252 Uiso 1 1 calc R B 1
H15C H 0.0575 -0.0140 -0.3630 0.252 Uiso 1 1 calc R B 1
C16 C -0.1032(12) -0.1090(6) -0.4883(9) 0.171(3) Uani 1 1 d U . .
H16A H -0.0350 -0.1357 -0.4813 0.256 Uiso 1 1 calc R C 1
H16B H -0.1092 -0.0909 -0.5502 0.256 Uiso 1 1 calc R C 1
H16C H -0.1774 -0.1302 -0.4817 0.256 Uiso 1 1 calc R C 1
C17 C 0.6161(12) 0.2537(7) -0.2551(12) 0.183(7) Uani 1 1 d D . .
H17A H 0.5815 0.2509 -0.3207 0.274 Uiso 1 1 calc R D 1
H17B H 0.5579 0.2394 -0.2147 0.274 Uiso 1 1 calc R D 1
H17C H 0.6894 0.2303 -0.2454 0.274 Uiso 1 1 calc R D 1
C19 C 0.5570(12) 0.3333(7) -0.3927(10) 0.190(7) Uani 1 1 d D . .
H19A H 0.5403 0.3660 -0.4354 0.285 Uiso 1 1 calc R E 1
H19B H 0.4812 0.3148 -0.3816 0.285 Uiso 1 1 calc R E 1
H19C H 0.6079 0.3052 -0.4205 0.285 Uiso 1 1 calc R E 1
C20 C 0.6472(17) 0.4171(7) -0.2810(14) 0.223(9) Uani 1 1 d . . .
H20A H 0.6204 0.4404 -0.3363 0.335 Uiso 1 1 calc R F 1
H20B H 0.7339 0.4221 -0.2645 0.335 Uiso 1 1 calc R F 1
H20C H 0.6048 0.4295 -0.2287 0.335 Uiso 1 1 calc R F 1
C21 C 0.3528(18) 0.2427(10) -0.6058(11) 0.313(13) Uani 1 1 d D . .
H21A H 0.2909 0.2716 -0.6249 0.470 Uiso 1 1 calc R G 1
H21B H 0.3469 0.2110 -0.6512 0.470 Uiso 1 1 calc R G 1
H21C H 0.4324 0.2605 -0.6031 0.470 Uiso 1 1 calc R G 1
C23 C 0.1942(13) 0.3059(7) -0.5272(10) 0.196(7) Uani 1 1 d . . .
H23A H 0.1455 0.3265 -0.4856 0.294 Uiso 1 1 calc R H 1
H23B H 0.1418 0.2903 -0.5805 0.294 Uiso 1 1 calc R H 1
H23C H 0.2522 0.3326 -0.5498 0.294 Uiso 1 1 calc R H 1
C24 C 0.2347(12) 0.2421(7) -0.3760(9) 0.173(6) Uani 1 1 d D . .
H24A H 0.1799 0.2706 -0.3538 0.260 Uiso 1 1 calc R I 1
H24B H 0.3104 0.2419 -0.3345 0.260 Uiso 1 1 calc R I 1
H24C H 0.1979 0.2037 -0.3763 0.260 Uiso 1 1 calc R I 1
N1 N 0.6540(4) 0.0753(2) -0.2136(3) 0.0495(13) Uani 1 1 d . . .
N2 N 0.2468(4) 0.0398(2) -0.0910(3) 0.0488(13) Uani 1 1 d . . .
N3 N 0.1255(4) 0.0430(2) -0.1024(3) 0.0446(12) Uani 1 1 d . . .
N4 N 0.0872(4) 0.0693(2) -0.1847(3) 0.0449(12) Uani 1 1 d . . .
N5 N 0.1829(4) 0.0848(2) -0.2277(3) 0.0470(13) Uani 1 1 d . . .
N6 N -0.1238(4) 0.3416(2) 0.1937(3) 0.0440(12) Uani 1 1 d . . .
N7 N -0.0790(5) 0.1308(2) 0.0811(3) 0.0486(12) Uani 1 1 d . . .
N8 N -0.0838(4) 0.0932(2) 0.0086(3) 0.0466(12) Uani 1 1 d . . .
N9 N -0.1219(4) 0.1212(2) -0.0715(3) 0.0423(11) Uani 1 1 d . . .
N10 N -0.1443(4) 0.1773(2) -0.0531(3) 0.0441(12) Uani 1 1 d . . .
N11 N -0.1288(4) -0.0128(2) -0.1385(3) 0.0442(12) Uani 1 1 d . . .
N12 N -0.1860(6) -0.0550(3) -0.1626(5) 0.089(2) Uani 1 1 d . . .
N13 N -0.2401(12) -0.0950(5) -0.1877(8) 0.207(7) Uani 1 1 d . . .
O1 O -0.1459(5) 0.0247(2) -0.3646(3) 0.0755(14) Uani 1 1 d D . .
O2 O 0.3867(8) 0.1842(4) -0.4522(6) 0.156(3) Uani 1 1 d . . .
O3 O 0.6969(9) 0.3385(5) -0.1571(7) 0.177(4) Uani 1 1 d . . .
C14 C -0.1644(19) -0.0184(11) -0.4103(19) 0.170(3) Uani 0.573(13) 1 d PDU J 1
C18 C 0.647(2) 0.3180(15) -0.2305(16) 0.140(13) Uani 0.573(13) 1 d PD J 1
C22 C 0.334(3) 0.2185(10) -0.5070(17) 0.149(11) Uani 0.573(13) 1 d PD J 1
N14 N -0.084(2) -0.0613(9) -0.4113(16) 0.169(3) Uani 0.573(13) 1 d PDU J 1
N15 N 0.620(3) 0.3544(13) -0.3019(17) 0.138(10) Uani 0.573(13) 1 d PD J 1
N16 N 0.2595(19) 0.2578(10) -0.4752(12) 0.126(8) Uani 0.573(13) 1 d PD J 1
C14' C -0.098(2) -0.0209(11) -0.386(2) 0.168(3) Uani 0.427(13) 1 d PDU J 2
C18' C 0.651(4) 0.3582(13) -0.236(2) 0.16(2) Uani 0.427(13) 1 d PD J 2
C22' C 0.303(3) 0.2270(10) -0.4465(14) 0.083(8) Uani 0.427(13) 1 d PD J 2
N14' N -0.1474(17) -0.0475(12) -0.4633(19) 0.170(3) Uani 0.427(13) 1 d PDU J 2
N15' N 0.614(3) 0.3152(9) -0.2951(15) 0.109(10) Uani 0.427(13) 1 d PD J 2
N16' N 0.288(2) 0.2612(10) -0.5226(12) 0.100(9) Uani 0.427(13) 1 d PD J 2
O1W O 0.5667(11) 0.1137(7) -0.5186(8) 0.104(4) Uani 0.50 1 d PD . .
H1A H 0.525(18) 0.143(7) -0.494(14) 0.156 Uiso 0.50 1 d PD . .
H1B H 0.613(16) 0.107(11) -0.565(10) 0.156 Uiso 0.50 1 d PD . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N11 2.293(4) 3 ?
Cd1 N11 2.293(4) . ?
Cd1 N8 2.313(5) . ?
Cd1 N8 2.313(5) 3 ?
Cd1 N3 2.322(4) 3 ?
Cd1 N3 2.322(4) . ?
Cd2 N6 2.275(5) 4_565 ?
Cd2 N11 2.276(5) . ?
Cd2 O1 2.283(4) . ?
Cd2 N1 2.368(4) 1_455 ?
Cd2 N9 2.377(4) . ?
Cd2 N4 2.402(4) . ?
C1 N1 1.333(7) . ?
C1 C2 1.356(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(7) . ?
C3 C6 1.450(7) . ?
C4 C5 1.369(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.324(7) . ?
C5 H5 0.9300 . ?
C6 N2 1.341(7) . ?
C6 N5 1.336(7) . ?
C7 N6 1.323(8) . ?
C7 C8 1.354(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(8) . ?
C9 C12 1.460(8) . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 N6 1.323(6) . ?
C11 H11 0.9300 . ?
C12 N7 1.327(7) . ?
C12 N10 1.325(6) . ?
C13 N14' 1.489(10) . ?
C13 C14 1.510(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 N14 1.40(2) . ?
C15 C14' 1.516(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N14 1.530(19) . ?
C16 N14' 1.53(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N15' 1.503(10) . ?
C17 C18 1.53(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 N15 1.47(3) . ?
C19 N15' 1.501(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C18' 1.48(3) . ?
C20 N15 1.47(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N16' 1.497(10) . ?
C21 C22 1.53(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 N16 1.46(2) . ?
C23 N16' 1.44(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C22' 1.36(3) . ?
C24 N16 1.499(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 Cd2 2.368(4) 1_655 ?
N2 N3 1.324(6) . ?
N3 N4 1.329(6) . ?
N4 N5 1.320(6) . ?
N6 Cd2 2.275(5) 4_566 ?
N7 N8 1.329(6) . ?
N8 N9 1.322(6) . ?
N9 N10 1.327(6) . ?
N11 N12 1.173(8) . ?
N12 N13 1.120(10) . ?
O1 C14 1.175(19) . ?
O1 C14' 1.216(9) . ?
O2 C22 1.20(2) . ?
O2 C22' 1.34(3) . ?
O3 C18 1.21(3) . ?
O3 C18' 1.25(3) . ?
C14 N14 1.311(10) . ?
C18 N15 1.309(10) . ?
C22 N16 1.320(10) . ?
C14' N14' 1.310(10) . ?
C18' N15' 1.321(10) . ?
C22' N16' 1.320(10) . ?
O1W H1A 0.888(10) . ?
O1W H1B 0.888(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
N11 Cd1 N11 180.00(14) 3 . ?
N11 Cd1 N8 92.84(17) 3 . ?
N11 Cd1 N8 87.16(17) . . ?
N11 Cd1 N8 87.16(17) 3 3 ?
N11 Cd1 N8 92.84(17) . 3 ?
N8 Cd1 N8 180.0(2) . 3 ?
N11 Cd1 N3 82.80(17) 3 3 ?
N11 Cd1 N3 97.20(17) . 3 ?
N8 Cd1 N3 94.74(17) . 3 ?
N8 Cd1 N3 85.26(17) 3 3 ?
N11 Cd1 N3 97.20(17) 3 . ?
N11 Cd1 N3 82.80(17) . . ?
N8 Cd1 N3 85.26(17) . . ?
N8 Cd1 N3 94.74(17) 3 . ?
N3 Cd1 N3 180.0(3) 3 . ?
N6 Cd2 N11 176.87(17) 4_565 . ?
N6 Cd2 O1 87.16(17) 4_565 . ?
N11 Cd2 O1 92.23(17) . . ?
N6 Cd2 N1 96.18(17) 4_565 1_455 ?
N11 Cd2 N1 86.93(17) . 1_455 ?
O1 Cd2 N1 95.01(18) . 1_455 ?
N6 Cd2 N9 94.47(17) 4_565 . ?
N11 Cd2 N9 86.21(17) . . ?
O1 Cd2 N9 177.98(18) . . ?
N1 Cd2 N9 83.64(16) 1_455 . ?
N6 Cd2 N4 92.76(16) 4_565 . ?
N11 Cd2 N4 84.28(16) . . ?
O1 Cd2 N4 97.98(17) . . ?
N1 Cd2 N4 164.57(15) 1_455 . ?
N9 Cd2 N4 83.14(15) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 C6 120.7(5) . . ?
C4 C3 C6 122.6(5) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 124.0(5) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 N5 112.2(5) . . ?
N2 C6 C3 121.3(5) . . ?
N5 C6 C3 126.5(5) . . ?
N6 C7 C8 124.1(5) . . ?
N6 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 C12 120.6(5) . . ?
C8 C9 C12 121.4(6) . . ?
C11 C10 C9 118.0(5) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N6 C11 C10 124.7(6) . . ?
N6 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N7 C12 N10 113.1(5) . . ?
N7 C12 C9 123.0(5) . . ?
N10 C12 C9 123.8(5) . . ?
N14' C13 C14 40.2(12) . . ?
N14' C13 H13A 74.7 . . ?
C14 C13 H13A 109.5 . . ?
N14' C13 H13B 103.8 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N14' C13 H13C 142.2 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N14 C15 C14' 39.8(10) . . ?
N14 C15 H15A 109.5 . . ?
C14' C15 H15A 148.7 . . ?
N14 C15 H15B 109.5 . . ?
C14' C15 H15B 91.4 . . ?
H15A C15 H15B 109.5 . . ?
N14 C15 H15C 109.5 . . ?
C14' C15 H15C 83.7 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14 C16 N14' 38.1(11) . . ?
N14 C16 H16A 109.5 . . ?
N14' C16 H16A 144.7 . . ?
N14 C16 H16B 109.5 . . ?
N14' C16 H16B 80.2 . . ?
H16A C16 H16B 109.5 . . ?
N14 C16 H16C 109.5 . . ?
N14' C16 H16C 98.1 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N15' C17 C18 36.3(11) . . ?
N15' C17 H17A 73.2 . . ?
C18 C17 H17A 109.5 . . ?
N15' C17 H17B 123.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N15' C17 H17C 122.9 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N15 C19 N15' 35.3(12) . . ?
N15 C19 H19A 109.5 . . ?
N15' C19 H19A 144.7 . . ?
N15 C19 H19B 109.5 . . ?
N15' C19 H19B 90.4 . . ?
H19A C19 H19B 109.5 . . ?
N15 C19 H19C 109.5 . . ?
N15' C19 H19C 89.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18' C20 N15 37.9(13) . . ?
C18' C20 H20A 147.1 . . ?
N15 C20 H20A 109.5 . . ?
C18' C20 H20B 91.4 . . ?
N15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18' C20 H20C 85.7 . . ?
N15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N16' C21 C22 42.5(13) . . ?
N16' C21 H21A 69.3 . . ?
C22 C21 H21A 109.5 . . ?
N16' C21 H21B 137.0 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N16' C21 H21C 111.1 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N16 C23 N16' 31.1(8) . . ?
N16 C23 H23A 109.5 . . ?
N16' C23 H23A 139.5 . . ?
N16 C23 H23B 109.5 . . ?
N16' C23 H23B 97.9 . . ?
H23A C23 H23B 109.5 . . ?
N16 C23 H23C 109.5 . . ?
N16' C23 H23C 87.6 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22' C24 N16 37.0(12) . . ?
C22' C24 H24A 146.1 . . ?
N16 C24 H24A 109.5 . . ?
C22' C24 H24B 86.1 . . ?
N16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22' C24 H24C 92.1 . . ?
N16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 N1 C1 116.5(5) . . ?
C5 N1 Cd2 128.0(4) . 1_655 ?
C1 N1 Cd2 115.6(4) . 1_655 ?
N3 N2 C6 103.8(4) . . ?
N2 N3 N4 110.0(4) . . ?
N2 N3 Cd1 124.2(3) . . ?
N4 N3 Cd1 125.5(3) . . ?
N5 N4 N3 109.5(4) . . ?
N5 N4 Cd2 135.9(4) . . ?
N3 N4 Cd2 114.5(3) . . ?
N4 N5 C6 104.5(4) . . ?
C11 N6 C7 116.0(5) . . ?
C11 N6 Cd2 122.5(4) . 4_566 ?
C7 N6 Cd2 121.5(4) . 4_566 ?
C12 N7 N8 104.0(4) . . ?
N9 N8 N7 109.2(5) . . ?
N9 N8 Cd1 118.9(3) . . ?
N7 N8 Cd1 130.3(4) . . ?
N8 N9 N10 110.0(4) . . ?
N8 N9 Cd2 121.3(4) . . ?
N10 N9 Cd2 128.5(3) . . ?
C12 N10 N9 103.7(4) . . ?
N12 N11 Cd2 125.0(4) . . ?
N12 N11 Cd1 127.4(4) . . ?
Cd2 N11 Cd1 107.6(2) . . ?
N13 N12 N11 178.4(11) . . ?
C14 O1 C14' 37.7(12) . . ?
C14 O1 Cd2 150.8(17) . . ?
C14' O1 Cd2 129.9(13) . . ?
C22 O2 C22' 44.6(12) . . ?
C18 O3 C18' 43.9(16) . . ?
O1 C14 N14 123.3(15) . . ?
O1 C14 C13 123.3(16) . . ?
N14 C14 C13 113.1(18) . . ?
O3 C18 N15 117(3) . . ?
O3 C18 C17 129.0(19) . . ?
N15 C18 C17 114(2) . . ?
O2 C22 N16 119(2) . . ?
O2 C22 C21 135(2) . . ?
N16 C22 C21 102.8(17) . . ?
C14 N14 C15 111.9(14) . . ?
C14 N14 C16 119.7(19) . . ?
C15 N14 C16 127.5(16) . . ?
C18 N15 C19 121(2) . . ?
C18 N15 C20 116(2) . . ?
C19 N15 C20 123.6(17) . . ?
C22 N16 C23 128.5(17) . . ?
C22 N16 C24 110.1(18) . . ?
C23 N16 C24 121.1(15) . . ?
O1 C14' N14' 116.5(16) . . ?
O1 C14' C15 132.4(16) . . ?
N14' C14' C15 110.6(12) . . ?
O3 C18' N15' 111(2) . . ?
O3 C18' C20 134(2) . . ?
N15' C18' C20 114(2) . . ?
N16' C22' O2 113.3(19) . . ?
N16' C22' C24 114.9(18) . . ?
O2 C22' C24 131.8(16) . . ?
C14' N14' C13 107.2(15) . . ?
C14' N14' C16 119.9(16) . . ?
C13 N14' C16 124.4(17) . . ?
C18' N15' C19 116.4(19) . . ?
C18' N15' C17 117.2(19) . . ?
C19 N15' C17 125.9(18) . . ?
C22' N16' C23 118.0(16) . . ?
C22' N16' C21 116.6(18) . . ?
C23 N16' C21 124.2(16) . . ?
H1A O1W H1B 141(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.4(12) . . . . ?
C1 C2 C3 C4 -1.1(11) . . . . ?
C1 C2 C3 C6 176.4(7) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
C6 C3 C4 C5 -175.7(6) . . . . ?
C3 C4 C5 N1 -1.0(11) . . . . ?
C2 C3 C6 N2 -4.8(10) . . . . ?
C4 C3 C6 N2 172.6(6) . . . . ?
C2 C3 C6 N5 175.8(7) . . . . ?
C4 C3 C6 N5 -6.8(10) . . . . ?
N6 C7 C8 C9 -0.8(11) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C7 C8 C9 C12 178.5(6) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C12 C9 C10 C11 -178.0(5) . . . . ?
C9 C10 C11 N6 -0.4(9) . . . . ?
C10 C9 C12 N7 -176.6(6) . . . . ?
C8 C9 C12 N7 5.6(9) . . . . ?
C10 C9 C12 N10 7.5(9) . . . . ?
C8 C9 C12 N10 -170.4(6) . . . . ?
C4 C5 N1 C1 -0.6(11) . . . . ?
C4 C5 N1 Cd2 179.9(5) . . . 1_655 ?
C2 C1 N1 C5 1.3(11) . . . . ?
C2 C1 N1 Cd2 -179.2(6) . . . 1_655 ?
N5 C6 N2 N3 -0.5(7) . . . . ?
C3 C6 N2 N3 -180.0(5) . . . . ?
C6 N2 N3 N4 1.1(7) . . . . ?
C6 N2 N3 Cd1 175.2(4) . . . . ?
N11 Cd1 N3 N2 34.3(5) 3 . . . ?
N11 Cd1 N3 N2 -145.7(5) . . . . ?
N8 Cd1 N3 N2 126.5(5) . . . . ?
N8 Cd1 N3 N2 -53.5(5) 3 . . . ?
N3 Cd1 N3 N2 -97(100) 3 . . . ?
N11 Cd1 N3 N4 -152.5(5) 3 . . . ?
N11 Cd1 N3 N4 27.5(5) . . . . ?
N8 Cd1 N3 N4 -60.2(5) . . . . ?
N8 Cd1 N3 N4 119.8(5) 3 . . . ?
N3 Cd1 N3 N4 76(100) 3 . . . ?
N2 N3 N4 N5 -1.3(7) . . . . ?
Cd1 N3 N4 N5 -175.4(4) . . . . ?
N2 N3 N4 Cd2 176.2(4) . . . . ?
Cd1 N3 N4 Cd2 2.1(6) . . . . ?
N6 Cd2 N4 N5 -33.1(6) 4_565 . . . ?
N11 Cd2 N4 N5 145.9(6) . . . . ?
O1 Cd2 N4 N5 54.5(6) . . . . ?
N1 Cd2 N4 N5 -158.5(6) 1_455 . . . ?
N9 Cd2 N4 N5 -127.2(6) . . . . ?
N6 Cd2 N4 N3 150.4(4) 4_565 . . . ?
N11 Cd2 N4 N3 -30.7(4) . . . . ?
O1 Cd2 N4 N3 -122.1(4) . . . . ?
N1 Cd2 N4 N3 24.9(9) 1_455 . . . ?
N9 Cd2 N4 N3 56.2(4) . . . . ?
N3 N4 N5 C6 0.9(7) . . . . ?
Cd2 N4 N5 C6 -175.8(4) . . . . ?
N2 C6 N5 N4 -0.3(7) . . . . ?
C3 C6 N5 N4 179.2(6) . . . . ?
C10 C11 N6 C7 0.2(9) . . . . ?
C10 C11 N6 Cd2 -177.3(5) . . . 4_566 ?
C8 C7 N6 C11 0.4(10) . . . . ?
C8 C7 N6 Cd2 177.9(5) . . . 4_566 ?
N10 C12 N7 N8 -0.8(7) . . . . ?
C9 C12 N7 N8 -177.2(5) . . . . ?
C12 N7 N8 N9 1.0(6) . . . . ?
C12 N7 N8 Cd1 166.1(4) . . . . ?
N11 Cd1 N8 N9 148.6(4) 3 . . . ?
N11 Cd1 N8 N9 -31.4(4) . . . . ?
N8 Cd1 N8 N9 -28(13) 3 . . . ?
N3 Cd1 N8 N9 -128.4(4) 3 . . . ?
N3 Cd1 N8 N9 51.6(4) . . . . ?
N11 Cd1 N8 N7 -15.3(5) 3 . . . ?
N11 Cd1 N8 N7 164.7(5) . . . . ?
N8 Cd1 N8 N7 168(14) 3 . . . ?
N3 Cd1 N8 N7 67.7(5) 3 . . . ?
N3 Cd1 N8 N7 -112.3(5) . . . . ?
N7 N8 N9 N10 -0.8(6) . . . . ?
Cd1 N8 N9 N10 -167.9(4) . . . . ?
N7 N8 N9 Cd2 175.7(3) . . . . ?
Cd1 N8 N9 Cd2 8.6(5) . . . . ?
N6 Cd2 N9 N8 -157.6(4) 4_565 . . . ?
N11 Cd2 N9 N8 19.3(4) . . . . ?
O1 Cd2 N9 N8 59(5) . . . . ?
N1 Cd2 N9 N8 106.6(4) 1_455 . . . ?
N4 Cd2 N9 N8 -65.4(4) . . . . ?
N6 Cd2 N9 N10 18.2(5) 4_565 . . . ?
N11 Cd2 N9 N10 -164.9(5) . . . . ?
O1 Cd2 N9 N10 -126(5) . . . . ?
N1 Cd2 N9 N10 -77.6(5) 1_455 . . . ?
N4 Cd2 N9 N10 110.4(5) . . . . ?
N7 C12 N10 N9 0.3(6) . . . . ?
C9 C12 N10 N9 176.7(5) . . . . ?
N8 N9 N10 C12 0.3(6) . . . . ?
Cd2 N9 N10 C12 -175.9(4) . . . . ?
N6 Cd2 N11 N12 -116(3) 4_565 . . . ?
O1 Cd2 N11 N12 -37.5(6) . . . . ?
N1 Cd2 N11 N12 57.4(6) 1_455 . . . ?
N9 Cd2 N11 N12 141.3(6) . . . . ?
N4 Cd2 N11 N12 -135.3(6) . . . . ?
N6 Cd2 N11 Cd1 65(3) 4_565 . . . ?
O1 Cd2 N11 Cd1 144.2(2) . . . . ?
N1 Cd2 N11 Cd1 -120.9(2) 1_455 . . . ?
N9 Cd2 N11 Cd1 -37.08(19) . . . . ?
N4 Cd2 N11 Cd1 46.39(19) . . . . ?
N11 Cd1 N11 N12 33(63) 3 . . . ?
N8 Cd1 N11 N12 -137.7(7) . . . . ?
N8 Cd1 N11 N12 42.3(7) 3 . . . ?
N3 Cd1 N11 N12 -43.3(7) 3 . . . ?
N3 Cd1 N11 N12 136.7(7) . . . . ?
N11 Cd1 N11 Cd2 -149(61) 3 . . . ?
N8 Cd1 N11 Cd2 40.6(2) . . . . ?
N8 Cd1 N11 Cd2 -139.4(2) 3 . . . ?
N3 Cd1 N11 Cd2 135.0(2) 3 . . . ?
N3 Cd1 N11 Cd2 -45.0(2) . . . . ?
Cd2 N11 N12 N13 41(40) . . . . ?
Cd1 N11 N12 N13 -141(40) . . . . ?
N6 Cd2 O1 C14 -169(2) 4_565 . . . ?
N11 Cd2 O1 C14 14(2) . . . . ?
N1 Cd2 O1 C14 -73(2) 1_455 . . . ?
N9 Cd2 O1 C14 -25(6) . . . . ?
N4 Cd2 O1 C14 99(2) . . . . ?
N6 Cd2 O1 C14' 139(3) 4_565 . . . ?
N11 Cd2 O1 C14' -38(3) . . . . ?
N1 Cd2 O1 C14' -125(3) 1_455 . . . ?
N9 Cd2 O1 C14' -77(6) . . . . ?
N4 Cd2 O1 C14' 47(3) . . . . ?
C14' O1 C14 N14 3(4) . . . . ?
Cd2 O1 C14 N14 -77(4) . . . . ?
C14' O1 C14 C13 -170(7) . . . . ?
Cd2 O1 C14 C13 109(3) . . . . ?
N14' C13 C14 O1 154(5) . . . . ?
N14' C13 C14 N14 -21(3) . . . . ?
C18' O3 C18 N15 6(4) . . . . ?
C18' O3 C18 C17 -178(6) . . . . ?
N15' C17 C18 O3 -176(4) . . . . ?
N15' C17 C18 N15 1(4) . . . . ?
C22' O2 C22 N16 3(2) . . . . ?
C22' O2 C22 C21 162(5) . . . . ?
N16' C21 C22 O2 -158(5) . . . . ?
N16' C21 C22 N16 4(2) . . . . ?
O1 C14 N14 C15 4(4) . . . . ?
C13 C14 N14 C15 178(2) . . . . ?
O1 C14 N14 C16 -166(3) . . . . ?
C13 C14 N14 C16 8(4) . . . . ?
C14' C15 N14 C14 -5(4) . . . . ?
C14' C15 N14 C16 164(5) . . . . ?
N14' C16 N14 C14 15(3) . . . . ?
N14' C16 N14 C15 -153(4) . . . . ?
O3 C18 N15 C19 -178(2) . . . . ?
C17 C18 N15 C19 5(4) . . . . ?
O3 C18 N15 C20 -4(4) . . . . ?
C17 C18 N15 C20 179.2(19) . . . . ?
N15' C19 N15 C18 -4(3) . . . . ?
N15' C19 N15 C20 -178(6) . . . . ?
C18' C20 N15 C18 -3(4) . . . . ?
C18' C20 N15 C19 172(5) . . . . ?
O2 C22 N16 C23 175(2) . . . . ?
C21 C22 N16 C23 10(4) . . . . ?
O2 C22 N16 C24 -13(4) . . . . ?
C21 C22 N16 C24 -177.8(19) . . . . ?
N16' C23 N16 C22 -14(3) . . . . ?
N16' C23 N16 C24 175(5) . . . . ?
C22' C24 N16 C22 7(2) . . . . ?
C22' C24 N16 C23 180(4) . . . . ?
C14 O1 C14' N14' 20(3) . . . . ?
Cd2 O1 C14' N14' 161(2) . . . . ?
C14 O1 C14' C15 -169(8) . . . . ?
Cd2 O1 C14' C15 -28(6) . . . . ?
N14 C15 C14' O1 172(7) . . . . ?
N14 C15 C14' N14' -16(3) . . . . ?
C18 O3 C18' N15' -4(2) . . . . ?
C18 O3 C18' C20 -172(9) . . . . ?
N15 C20 C18' O3 169(8) . . . . ?
N15 C20 C18' N15' 1(3) . . . . ?
C22 O2 C22' N16' -12(3) . . . . ?
C22 O2 C22' C24 170(4) . . . . ?
N16 C24 C22' N16' 3(2) . . . . ?
N16 C24 C22' O2 -179(5) . . . . ?
O1 C14' N14' C13 -23(5) . . . . ?
C15 C14' N14' C13 164(3) . . . . ?
O1 C14' N14' C16 -172(3) . . . . ?
C15 C14' N14' C16 15(4) . . . . ?
C14 C13 N14' C14' 0(3) . . . . ?
C14 C13 N14' C16 147(5) . . . . ?
N14 C16 N14' C14' 3(3) . . . . ?
N14 C16 N14' C13 -140(5) . . . . ?
O3 C18' N15' C19 -180(3) . . . . ?
C20 C18' N15' C19 -9(5) . . . . ?
O3 C18' N15' C17 8(5) . . . . ?
C20 C18' N15' C17 179(3) . . . . ?
N15 C19 N15' C18' 6(3) . . . . ?
N15 C19 N15' C17 177(6) . . . . ?
C18 C17 N15' C18' -3(4) . . . . ?
C18 C17 N15' C19 -174(5) . . . . ?
O2 C22' N16' C23 175.4(19) . . . . ?
C24 C22' N16' C23 -6(3) . . . . ?
O2 C22' N16' C21 7(3) . . . . ?
C24 C22' N16' C21 -174(2) . . . . ?
N16 C23 N16' C22' 0(3) . . . . ?
N16 C23 N16' C21 167(5) . . . . ?
C22 C21 N16' C22' 4(2) . . . . ?
C22 C21 N16' C23 -163(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.840
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 987158'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Cd3 N32 O7'
_chemical_formula_sum            'C54 H72 Cd3 N32 O7'
_chemical_formula_weight         1618.64

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/c'

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

_cell_length_a                   11.0290(4)
_cell_length_b                   22.7620(7)
_cell_length_c                   14.4800(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.147(3)
_cell_angle_gamma                90.00
_cell_volume                     3606.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3795
_cell_measurement_theta_min      2.9674
_cell_measurement_theta_max      29.1758

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_T_max  0.8118
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15236
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         29.24
_reflns_number_total             8232
_reflns_number_gt                5780
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0391P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8232
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.5000 0.0000 0.0000 0.02901(11) Uani 1 2 d S . .
Cd2 Cd 0.63583(2) -0.074446(12) 0.216341(17) 0.02876(9) Uani 1 1 d . . .
C1 C -0.0625(4) -0.0948(2) 0.2747(3) 0.0461(11) Uani 1 1 d . . .
H1 H -0.0854 -0.1084 0.3305 0.055 Uiso 1 1 calc R . .
C2 C 0.0596(4) -0.0923(2) 0.2660(3) 0.0450(11) Uani 1 1 d . . .
H2 H 0.1172 -0.1042 0.3148 0.054 Uiso 1 1 calc R . .
C3 C 0.0966(4) -0.07188(17) 0.1840(3) 0.0341(9) Uani 1 1 d . . .
C4 C 0.0055(4) -0.0566(2) 0.1134(3) 0.0485(12) Uani 1 1 d . . .
H4 H 0.0257 -0.0436 0.0564 0.058 Uiso 1 1 calc R . .
C5 C -0.1138(4) -0.0607(2) 0.1280(3) 0.0510(12) Uani 1 1 d . . .
H5 H -0.1732 -0.0503 0.0794 0.061 Uiso 1 1 calc R . .
C6 C 0.2250(4) -0.06430(18) 0.1693(3) 0.0343(9) Uani 1 1 d . . .
C7 C 0.5821(5) -0.2909(2) -0.2374(3) 0.0594(14) Uani 1 1 d . . .
H7 H 0.5522 -0.2917 -0.3003 0.071 Uiso 1 1 calc R . .
C8 C 0.5773(5) -0.2391(2) -0.1908(3) 0.0573(14) Uani 1 1 d . . .
H8 H 0.5462 -0.2056 -0.2219 0.069 Uiso 1 1 calc R . .
C9 C 0.6192(4) -0.23685(17) -0.0968(3) 0.0363(9) Uani 1 1 d . . .
C10 C 0.6658(4) -0.28795(17) -0.0547(3) 0.0431(11) Uani 1 1 d . . .
H10 H 0.6954 -0.2884 0.0083 0.052 Uiso 1 1 calc R . .
C11 C 0.6678(4) -0.33837(17) -0.1075(3) 0.0404(10) Uani 1 1 d . . .
H11 H 0.6994 -0.3725 -0.0783 0.048 Uiso 1 1 calc R . .
C12 C 0.6123(4) -0.18283(17) -0.0434(3) 0.0355(9) Uani 1 1 d . . .
C13 C 0.6235(5) 0.0196(2) 0.3862(3) 0.0615(14) Uani 1 1 d . . .
C14 C 0.5204(7) 0.0563(3) 0.3422(5) 0.101(2) Uani 1 1 d . . .
H14A H 0.5352 0.0692 0.2808 0.122 Uiso 1 1 calc R . .
H14B H 0.4443 0.0344 0.3367 0.122 Uiso 1 1 calc R . .
C15 C 0.5160(11) 0.1067(4) 0.4055(7) 0.170(5) Uani 1 1 d . . .
H15A H 0.5443 0.1419 0.3770 0.204 Uiso 1 1 calc R . .
H15B H 0.4327 0.1133 0.4181 0.204 Uiso 1 1 calc R . .
C16 C 0.5942(10) 0.0939(3) 0.4919(6) 0.146(4) Uani 1 1 d . . .
H16A H 0.6489 0.1264 0.5100 0.175 Uiso 1 1 calc R . .
H16B H 0.5461 0.0856 0.5420 0.175 Uiso 1 1 calc R . .
C17 C 0.7612(9) 0.0182(4) 0.5293(5) 0.162(4) Uani 1 1 d . . .
H17A H 0.7741 0.0411 0.5853 0.243 Uiso 1 1 calc R . .
H17B H 0.8339 0.0189 0.4990 0.243 Uiso 1 1 calc R . .
H17C H 0.7426 -0.0216 0.5444 0.243 Uiso 1 1 calc R . .
C18 C 0.1654(9) 0.1463(4) 0.2805(7) 0.121(3) Uani 1 1 d . . .
C19 C 0.1565(11) 0.0893(4) 0.2325(6) 0.176(5) Uani 1 1 d . . .
H19A H 0.2375 0.0730 0.2308 0.212 Uiso 1 1 calc R . .
H19B H 0.1098 0.0620 0.2654 0.212 Uiso 1 1 calc R . .
C20 C 0.0982(9) 0.0977(4) 0.1410(6) 0.141(3) Uani 1 1 d . . .
H20A H 0.0238 0.0747 0.1309 0.169 Uiso 1 1 calc R . .
H20B H 0.1517 0.0856 0.0961 0.169 Uiso 1 1 calc R . .
C21 C 0.0690(8) 0.1624(5) 0.1298(7) 0.139(3) Uani 1 1 d . . .
H21A H 0.1103 0.1799 0.0811 0.167 Uiso 1 1 calc R . .
H21B H -0.0183 0.1689 0.1157 0.167 Uiso 1 1 calc R . .
C22 C 0.1078(9) 0.2487(4) 0.2448(9) 0.197(6) Uani 1 1 d . . .
H22A H 0.0687 0.2699 0.1920 0.296 Uiso 1 1 calc R . .
H22B H 0.1885 0.2640 0.2619 0.296 Uiso 1 1 calc R . .
H22C H 0.0610 0.2530 0.2960 0.296 Uiso 1 1 calc R . .
C23 C 0.2378(13) -0.2486(6) -0.0255(8) 0.134(4) Uani 1 1 d . . .
C24 C 0.2887(14) -0.2056(6) 0.0455(12) 0.205(6) Uani 1 1 d . . .
H24A H 0.3761 -0.2103 0.0620 0.247 Uiso 1 1 calc R . .
H24B H 0.2706 -0.1654 0.0262 0.247 Uiso 1 1 calc R . .
C25 C 0.222(2) -0.2235(9) 0.1187(13) 0.309(12) Uani 1 1 d . . .
H25A H 0.1730 -0.1905 0.1354 0.371 Uiso 1 1 calc R . .
H25B H 0.2791 -0.2331 0.1728 0.371 Uiso 1 1 calc R . .
C26 C 0.138(2) -0.2757(11) 0.0958(12) 0.343(14) Uani 1 1 d . . .
H26A H 0.1636 -0.3098 0.1333 0.412 Uiso 1 1 calc R . .
H26B H 0.0534 -0.2664 0.1025 0.412 Uiso 1 1 calc R . .
C27 C 0.1074(10) -0.3220(4) -0.0526(6) 0.161(5) Uani 1 1 d . . .
H27A H 0.0497 -0.3435 -0.0212 0.241 Uiso 1 1 calc R . .
H27B H 0.1688 -0.3484 -0.0696 0.241 Uiso 1 1 calc R . .
H27C H 0.0658 -0.3040 -0.1076 0.241 Uiso 1 1 calc R . .
N1 N -0.1507(3) -0.07878(15) 0.2076(2) 0.0405(8) Uani 1 1 d . . .
N2 N 0.2567(3) -0.03906(16) 0.0926(2) 0.0424(9) Uani 1 1 d . . .
N3 N 0.3769(3) -0.03992(15) 0.1047(2) 0.0392(8) Uani 1 1 d . . .
N4 N 0.4176(3) -0.06522(15) 0.1860(2) 0.0380(8) Uani 1 1 d . . .
N5 N 0.3220(3) -0.08104(15) 0.2284(2) 0.0388(8) Uani 1 1 d . . .
N6 N 0.6271(3) -0.34078(14) -0.1979(2) 0.0385(8) Uani 1 1 d . . .
N7 N 0.5733(3) -0.13130(15) -0.0809(2) 0.0452(9) Uani 1 1 d . . .
N8 N 0.5777(3) -0.09489(14) -0.0089(2) 0.0393(8) Uani 1 1 d . . .
N9 N 0.6167(3) -0.12339(14) 0.0691(2) 0.0364(8) Uani 1 1 d . . .
N10 N 0.6395(3) -0.17914(14) 0.0489(2) 0.0385(8) Uani 1 1 d . . .
N11 N 0.6361(3) 0.01183(14) 0.1319(2) 0.0378(8) Uani 1 1 d . . .
N12 N 0.6978(4) 0.05254(18) 0.1522(3) 0.0700(14) Uani 1 1 d . . .
N13 N 0.7572(8) 0.0928(3) 0.1731(6) 0.172(4) Uani 1 1 d . . .
N14 N 0.6616(6) 0.0423(2) 0.4685(3) 0.0932(18) Uani 1 1 d . . .
N15 N 0.1155(7) 0.1860(3) 0.2209(6) 0.120(2) Uani 1 1 d . . .
N16 N 0.1563(12) -0.2834(7) -0.0001(12) 0.223(6) Uani 1 1 d . . .
O1 O 0.6649(3) -0.02604(14) 0.3555(2) 0.0623(10) Uani 1 1 d . . .
O2 O 0.2095(8) 0.1535(4) 0.3605(5) 0.201(4) Uani 1 1 d . . .
O3 O 0.2737(13) -0.2478(7) -0.1055(13) 0.338(8) Uani 1 1 d . . .
O1W O -0.0684(11) -0.3928(6) 0.0127(7) 0.151(5) Uani 0.50 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N11 2.294(3) . ?
Cd1 N11 2.294(3) 3_655 ?
Cd1 N8 2.333(3) 3_655 ?
Cd1 N8 2.333(3) . ?
Cd1 N3 2.341(3) 3_655 ?
Cd1 N3 2.341(3) . ?
Cd2 O1 2.284(3) . ?
Cd2 N6 2.303(3) 4_556 ?
Cd2 N11 2.313(3) . ?
Cd2 N1 2.375(3) 1_655 ?
Cd2 N9 2.392(3) . ?
Cd2 N4 2.402(3) . ?
C1 N1 1.337(5) . ?
C1 C2 1.369(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(5) . ?
C3 C6 1.469(5) . ?
C4 C5 1.361(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.335(5) . ?
C5 H5 0.9300 . ?
C6 N2 1.335(5) . ?
C6 N5 1.339(5) . ?
C7 N6 1.338(5) . ?
C7 C8 1.364(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(5) . ?
C9 C12 1.459(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 N6 1.331(5) . ?
C11 H11 0.9300 . ?
C12 N10 1.336(5) . ?
C12 N7 1.340(5) . ?
C13 O1 1.240(6) . ?
C13 N14 1.318(6) . ?
C13 C14 1.488(8) . ?
C14 C15 1.474(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.459(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N14 1.452(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N14 1.429(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O2 1.210(9) . ?
C18 N15 1.321(10) . ?
C18 C19 1.469(11) . ?
C19 C20 1.412(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.512(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N15 1.457(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N15 1.473(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O3 1.271(15) . ?
C23 N16 1.286(15) . ?
C23 C24 1.479(15) . ?
C24 C25 1.425(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.52(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N16 1.440(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N16 1.240(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 Cd2 2.375(3) 1_455 ?
N2 N3 1.316(4) . ?
N3 N4 1.336(4) . ?
N4 N5 1.334(4) . ?
N6 Cd2 2.303(3) 4 ?
N7 N8 1.328(4) . ?
N8 N9 1.327(4) . ?
N9 N10 1.333(4) . ?
N11 N12 1.165(5) . ?
N12 N13 1.145(6) . ?

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
N11 Cd1 N11 180.00(18) . 3_655 ?
N11 Cd1 N8 92.99(11) . 3_655 ?
N11 Cd1 N8 87.01(11) 3_655 3_655 ?
N11 Cd1 N8 87.01(11) . . ?
N11 Cd1 N8 92.99(11) 3_655 . ?
N8 Cd1 N8 180.0(2) 3_655 . ?
N11 Cd1 N3 96.99(12) . 3_655 ?
N11 Cd1 N3 83.01(12) 3_655 3_655 ?
N8 Cd1 N3 85.58(12) 3_655 3_655 ?
N8 Cd1 N3 94.42(12) . 3_655 ?
N11 Cd1 N3 83.01(12) . . ?
N11 Cd1 N3 96.99(12) 3_655 . ?
N8 Cd1 N3 94.42(12) 3_655 . ?
N8 Cd1 N3 85.58(12) . . ?
N3 Cd1 N3 180.0(2) 3_655 . ?
O1 Cd2 N6 86.50(11) . 4_556 ?
O1 Cd2 N11 92.72(12) . . ?
N6 Cd2 N11 177.46(13) 4_556 . ?
O1 Cd2 N1 92.06(13) . 1_655 ?
N6 Cd2 N1 95.86(12) 4_556 1_655 ?
N11 Cd2 N1 86.58(12) . 1_655 ?
O1 Cd2 N9 176.78(13) . . ?
N6 Cd2 N9 94.90(11) 4_556 . ?
N11 Cd2 N9 86.00(11) . . ?
N1 Cd2 N9 84.91(11) 1_655 . ?
O1 Cd2 N4 98.43(12) . . ?
N6 Cd2 N4 93.66(12) 4_556 . ?
N11 Cd2 N4 84.05(12) . . ?
N1 Cd2 N4 166.24(11) 1_655 . ?
N9 Cd2 N4 84.39(11) . . ?
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.0(4) . . ?
C2 C3 C6 123.9(3) . . ?
C4 C3 C6 119.1(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 124.1(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 N5 112.5(4) . . ?
N2 C6 C3 121.9(3) . . ?
N5 C6 C3 125.6(4) . . ?
N6 C7 C8 123.9(4) . . ?
N6 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 117.6(4) . . ?
C10 C9 C12 121.1(3) . . ?
C8 C9 C12 121.3(4) . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N6 C11 C10 123.5(4) . . ?
N6 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N10 C12 N7 111.8(3) . . ?
N10 C12 C9 124.3(3) . . ?
N7 C12 C9 123.9(3) . . ?
O1 C13 N14 124.2(5) . . ?
O1 C13 C14 127.8(5) . . ?
N14 C13 C14 108.0(5) . . ?
C15 C14 C13 104.7(6) . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 C14 108.4(7) . . ?
C16 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N14 C16 C15 103.2(6) . . ?
N14 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N14 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N14 C17 H17A 109.5 . . ?
N14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 N15 128.1(9) . . ?
O2 C18 C19 124.6(10) . . ?
N15 C18 C19 107.3(8) . . ?
C20 C19 C18 108.6(8) . . ?
C20 C19 H19A 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C21 107.4(8) . . ?
C19 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N15 C21 C20 102.4(7) . . ?
N15 C21 H21A 111.3 . . ?
C20 C21 H21A 111.3 . . ?
N15 C21 H21B 111.3 . . ?
C20 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
N15 C22 H22A 109.5 . . ?
N15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 N16 125.3(16) . . ?
O3 C23 C24 119.4(18) . . ?
N16 C23 C24 115.3(14) . . ?
C25 C24 C23 98.1(12) . . ?
C25 C24 H24A 112.1 . . ?
C23 C24 H24A 112.1 . . ?
C25 C24 H24B 112.1 . . ?
C23 C24 H24B 112.1 . . ?
H24A C24 H24B 109.8 . . ?
C24 C25 C26 114.8(15) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
N16 C26 C25 98.7(17) . . ?
N16 C26 H26A 112.0 . . ?
C25 C26 H26A 112.0 . . ?
N16 C26 H26B 112.0 . . ?
C25 C26 H26B 112.0 . . ?
H26A C26 H26B 109.7 . . ?
N16 C27 H27A 109.5 . . ?
N16 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N16 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C1 116.0(4) . . ?
C5 N1 Cd2 116.4(3) . 1_455 ?
C1 N1 Cd2 127.5(3) . 1_455 ?
N3 N2 C6 104.3(3) . . ?
N2 N3 N4 110.3(3) . . ?
N2 N3 Cd1 124.3(2) . . ?
N4 N3 Cd1 125.4(2) . . ?
N5 N4 N3 108.9(3) . . ?
N5 N4 Cd2 136.4(2) . . ?
N3 N4 Cd2 114.7(2) . . ?
N4 N5 C6 104.1(3) . . ?
C11 N6 C7 116.6(3) . . ?
C11 N6 Cd2 122.2(3) . 4 ?
C7 N6 Cd2 121.2(3) . 4 ?
N8 N7 C12 104.5(3) . . ?
N9 N8 N7 109.8(3) . . ?
N9 N8 Cd1 119.2(2) . . ?
N7 N8 Cd1 130.1(2) . . ?
N8 N9 N10 109.2(3) . . ?
N8 N9 Cd2 120.9(2) . . ?
N10 N9 Cd2 129.8(2) . . ?
N9 N10 C12 104.7(3) . . ?
N12 N11 Cd1 127.2(3) . . ?
N12 N11 Cd2 125.5(3) . . ?
Cd1 N11 Cd2 107.24(13) . . ?
N13 N12 N11 178.9(8) . . ?
C13 N14 C17 122.7(6) . . ?
C13 N14 C16 114.3(6) . . ?
C17 N14 C16 122.9(6) . . ?
C18 N15 C21 114.3(8) . . ?
C18 N15 C22 122.7(9) . . ?
C21 N15 C22 123.0(9) . . ?
C27 N16 C23 121.8(15) . . ?
C27 N16 C26 125.1(16) . . ?
C23 N16 C26 112.9(16) . . ?
C13 O1 Cd2 134.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.4(7) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C1 C2 C3 C6 176.4(4) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C6 C3 C4 C5 -176.8(4) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C2 C3 C6 N2 -173.2(4) . . . . ?
C4 C3 C6 N2 5.1(6) . . . . ?
C2 C3 C6 N5 6.8(6) . . . . ?
C4 C3 C6 N5 -174.9(4) . . . . ?
N6 C7 C8 C9 -1.1(9) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C7 C8 C9 C12 -178.0(5) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C12 C9 C10 C11 178.5(4) . . . . ?
C9 C10 C11 N6 0.1(7) . . . . ?
C10 C9 C12 N10 -5.9(7) . . . . ?
C8 C9 C12 N10 173.0(4) . . . . ?
C10 C9 C12 N7 176.9(4) . . . . ?
C8 C9 C12 N7 -4.3(7) . . . . ?
O1 C13 C14 C15 -176.4(7) . . . . ?
N14 C13 C14 C15 6.9(9) . . . . ?
C13 C14 C15 C16 -11.8(11) . . . . ?
C14 C15 C16 N14 11.9(12) . . . . ?
O2 C18 C19 C20 179.1(11) . . . . ?
N15 C18 C19 C20 -0.1(13) . . . . ?
C18 C19 C20 C21 0.2(13) . . . . ?
C19 C20 C21 N15 -0.2(12) . . . . ?
O3 C23 C24 C25 179.5(17) . . . . ?
N16 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 N16 -4(3) . . . . ?
C4 C5 N1 C1 -1.7(7) . . . . ?
C4 C5 N1 Cd2 175.5(4) . . . 1_455 ?
C2 C1 N1 C5 1.4(7) . . . . ?
C2 C1 N1 Cd2 -175.4(3) . . . 1_455 ?
N5 C6 N2 N3 -0.3(5) . . . . ?
C3 C6 N2 N3 179.7(3) . . . . ?
C6 N2 N3 N4 0.4(4) . . . . ?
C6 N2 N3 Cd1 -177.9(3) . . . . ?
N11 Cd1 N3 N2 151.8(3) . . . . ?
N11 Cd1 N3 N2 -28.2(3) 3_655 . . . ?
N8 Cd1 N3 N2 59.3(3) 3_655 . . . ?
N8 Cd1 N3 N2 -120.7(3) . . . . ?
N3 Cd1 N3 N2 102(100) 3_655 . . . ?
N11 Cd1 N3 N4 -26.3(3) . . . . ?
N11 Cd1 N3 N4 153.7(3) 3_655 . . . ?
N8 Cd1 N3 N4 -118.8(3) 3_655 . . . ?
N8 Cd1 N3 N4 61.2(3) . . . . ?
N3 Cd1 N3 N4 -76(100) 3_655 . . . ?
N2 N3 N4 N5 -0.3(4) . . . . ?
Cd1 N3 N4 N5 178.0(2) . . . . ?
N2 N3 N4 Cd2 177.4(2) . . . . ?
Cd1 N3 N4 Cd2 -4.4(4) . . . . ?
O1 Cd2 N4 N5 -59.2(4) . . . . ?
N6 Cd2 N4 N5 27.8(4) 4_556 . . . ?
N11 Cd2 N4 N5 -151.1(4) . . . . ?
N1 Cd2 N4 N5 161.6(4) 1_655 . . . ?
N9 Cd2 N4 N5 122.4(4) . . . . ?
O1 Cd2 N4 N3 124.0(3) . . . . ?
N6 Cd2 N4 N3 -149.0(3) 4_556 . . . ?
N11 Cd2 N4 N3 32.1(3) . . . . ?
N1 Cd2 N4 N3 -15.3(7) 1_655 . . . ?
N9 Cd2 N4 N3 -54.4(3) . . . . ?
N3 N4 N5 C6 0.1(4) . . . . ?
Cd2 N4 N5 C6 -176.8(3) . . . . ?
N2 C6 N5 N4 0.1(4) . . . . ?
C3 C6 N5 N4 -179.9(4) . . . . ?
C10 C11 N6 C7 -0.2(7) . . . . ?
C10 C11 N6 Cd2 178.8(3) . . . 4 ?
C8 C7 N6 C11 0.7(8) . . . . ?
C8 C7 N6 Cd2 -178.3(4) . . . 4 ?
N10 C12 N7 N8 0.4(5) . . . . ?
C9 C12 N7 N8 178.0(4) . . . . ?
C12 N7 N8 N9 -0.6(5) . . . . ?
C12 N7 N8 Cd1 -169.4(3) . . . . ?
N11 Cd1 N8 N9 32.5(3) . . . . ?
N11 Cd1 N8 N9 -147.5(3) 3_655 . . . ?
N8 Cd1 N8 N9 -58.8(3) 3_655 . . . ?
N3 Cd1 N8 N9 129.3(3) 3_655 . . . ?
N3 Cd1 N8 N9 -50.7(3) . . . . ?
N11 Cd1 N8 N7 -159.6(4) . . . . ?
N11 Cd1 N8 N7 20.4(4) 3_655 . . . ?
N8 Cd1 N8 N7 109.0(3) 3_655 . . . ?
N3 Cd1 N8 N7 -62.8(4) 3_655 . . . ?
N3 Cd1 N8 N7 117.2(4) . . . . ?
N7 N8 N9 N10 0.5(5) . . . . ?
Cd1 N8 N9 N10 170.7(3) . . . . ?
N7 N8 N9 Cd2 -179.2(3) . . . . ?
Cd1 N8 N9 Cd2 -9.0(4) . . . . ?
O1 Cd2 N9 N8 -86(2) . . . . ?
N6 Cd2 N9 N8 158.3(3) 4_556 . . . ?
N11 Cd2 N9 N8 -19.3(3) . . . . ?
N1 Cd2 N9 N8 -106.3(3) 1_655 . . . ?
N4 Cd2 N9 N8 65.1(3) . . . . ?
O1 Cd2 N9 N10 94(2) . . . . ?
N6 Cd2 N9 N10 -21.4(3) 4_556 . . . ?
N11 Cd2 N9 N10 161.0(3) . . . . ?
N1 Cd2 N9 N10 74.1(3) 1_655 . . . ?
N4 Cd2 N9 N10 -114.6(3) . . . . ?
N8 N9 N10 C12 -0.3(4) . . . . ?
Cd2 N9 N10 C12 179.5(3) . . . . ?
N7 C12 N10 N9 -0.1(5) . . . . ?
C9 C12 N10 N9 -177.7(4) . . . . ?
N11 Cd1 N11 N12 178(100) 3_655 . . . ?
N8 Cd1 N11 N12 -43.8(5) 3_655 . . . ?
N8 Cd1 N11 N12 136.2(5) . . . . ?
N3 Cd1 N11 N12 42.2(5) 3_655 . . . ?
N3 Cd1 N11 N12 -137.8(5) . . . . ?
N11 Cd1 N11 Cd2 0(47) 3_655 . . . ?
N8 Cd1 N11 Cd2 138.71(15) 3_655 . . . ?
N8 Cd1 N11 Cd2 -41.29(15) . . . . ?
N3 Cd1 N11 Cd2 -135.38(15) 3_655 . . . ?
N3 Cd1 N11 Cd2 44.62(15) . . . . ?
O1 Cd2 N11 N12 37.3(5) . . . . ?
N6 Cd2 N11 N12 110(2) 4_556 . . . ?
N1 Cd2 N11 N12 -54.6(4) 1_655 . . . ?
N9 Cd2 N11 N12 -139.8(5) . . . . ?
N4 Cd2 N11 N12 135.5(5) . . . . ?
O1 Cd2 N11 Cd1 -145.13(15) . . . . ?
N6 Cd2 N11 Cd1 -73(3) 4_556 . . . ?
N1 Cd2 N11 Cd1 122.97(15) 1_655 . . . ?
N9 Cd2 N11 Cd1 37.83(14) . . . . ?
N4 Cd2 N11 Cd1 -46.93(14) . . . . ?
Cd1 N11 N12 N13 100(35) . . . . ?
Cd2 N11 N12 N13 -83(35) . . . . ?
O1 C13 N14 C17 4.0(11) . . . . ?
C14 C13 N14 C17 -179.2(8) . . . . ?
O1 C13 N14 C16 -176.2(7) . . . . ?
C14 C13 N14 C16 0.6(9) . . . . ?
C15 C16 N14 C13 -7.9(11) . . . . ?
C15 C16 N14 C17 171.9(9) . . . . ?
O2 C18 N15 C21 -179.1(10) . . . . ?
C19 C18 N15 C21 -0.1(11) . . . . ?
O2 C18 N15 C22 0.9(16) . . . . ?
C19 C18 N15 C22 180.0(8) . . . . ?
C20 C21 N15 C18 0.1(11) . . . . ?
C20 C21 N15 C22 -179.9(8) . . . . ?
O3 C23 N16 C27 3(2) . . . . ?
C24 C23 N16 C27 -179.1(13) . . . . ?
O3 C23 N16 C26 177.7(17) . . . . ?
C24 C23 N16 C26 -4(2) . . . . ?
C25 C26 N16 C27 179.4(17) . . . . ?
C25 C26 N16 C23 5(2) . . . . ?
N14 C13 O1 Cd2 -174.1(4) . . . . ?
C14 C13 O1 Cd2 9.8(9) . . . . ?
N6 Cd2 O1 C13 -136.0(5) 4_556 . . . ?
N11 Cd2 O1 C13 41.6(5) . . . . ?
N1 Cd2 O1 C13 128.3(5) 1_655 . . . ?
N9 Cd2 O1 C13 108.1(19) . . . . ?
N4 Cd2 O1 C13 -42.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.839
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 987159'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H76 Cd3 N38 O6'
_chemical_formula_sum            'C54 H76 Cd3 N38 O6'
_chemical_formula_weight         1690.73

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/c'

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

_cell_length_a                   11.0540(5)
_cell_length_b                   22.7230(10)
_cell_length_c                   14.6660(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.800(4)
_cell_angle_gamma                90.00
_cell_volume                     3657.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7081
_cell_measurement_theta_min      2.9318
_cell_measurement_theta_max      29.2625

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15871
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         29.32
_reflns_number_total             8268
_reflns_number_gt                6757
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0378P)²+0.4615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8268
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.0000 0.0000 0.0000 0.02424(8) Uani 1 2 d S . .
Cd2 Cd 0.139252(18) -0.075450(8) 0.211064(12) 0.02493(7) Uani 1 1 d . . .
C1 C 0.1057(4) -0.28857(14) -0.2427(2) 0.0510(9) Uani 1 1 d . . .
H1 H 0.0908 -0.2875 -0.3064 0.061 Uiso 1 1 calc R . .
C2 C 0.0967(4) -0.23700(15) -0.1947(2) 0.0486(9) Uani 1 1 d . . .
H2 H 0.0767 -0.2020 -0.2257 0.058 Uiso 1 1 calc R . .
C3 C 0.1176(3) -0.23790(12) -0.09987(19) 0.0330(7) Uani 1 1 d . . .
C4 C 0.1500(3) -0.29089(13) -0.0579(2) 0.0403(8) Uani 1 1 d . . .
H4 H 0.1666 -0.2931 0.0056 0.048 Uiso 1 1 calc R . .
C5 C 0.1574(3) -0.34032(13) -0.1110(2) 0.0388(7) Uani 1 1 d . . .
H5 H 0.1792 -0.3757 -0.0818 0.047 Uiso 1 1 calc R . .
C6 C 0.1072(3) -0.18402(12) -0.04684(18) 0.0298(6) Uani 1 1 d . . .
C7 C -0.6097(3) -0.06745(15) 0.1204(2) 0.0397(7) Uani 1 1 d . . .
H7 H -0.6681 -0.0597 0.0709 0.048 Uiso 1 1 calc R . .
C8 C -0.4899(3) -0.06404(15) 0.1072(2) 0.0417(8) Uani 1 1 d . . .
H8 H -0.4683 -0.0537 0.0499 0.050 Uiso 1 1 calc R . .
C9 C -0.3998(3) -0.07602(13) 0.1796(2) 0.0320(6) Uani 1 1 d . . .
C10 C -0.4380(3) -0.09284(16) 0.2617(2) 0.0415(8) Uani 1 1 d . . .
H10 H -0.3813 -0.1031 0.3111 0.050 Uiso 1 1 calc R . .
C11 C -0.5615(3) -0.09440(15) 0.2704(2) 0.0392(7) Uani 1 1 d . . .
H11 H -0.5854 -0.1050 0.3268 0.047 Uiso 1 1 calc R . .
C12 C -0.2716(3) -0.06833(13) 0.16536(19) 0.0310(6) Uani 1 1 d . . .
C13 C 0.1441(3) 0.01379(14) 0.4024(2) 0.0423(8) Uani 1 1 d . . .
C14 C 0.1421(6) 0.0670(2) 0.5358(3) 0.0874(17) Uani 1 1 d . . .
H14A H 0.2044 0.0961 0.5543 0.105 Uiso 1 1 calc R . .
H14B H 0.1062 0.0541 0.5896 0.105 Uiso 1 1 calc R . .
C15 C 0.0491(5) 0.0910(2) 0.4663(3) 0.0826(15) Uani 1 1 d . . .
H15A H -0.0315 0.0872 0.4856 0.099 Uiso 1 1 calc R . .
H15B H 0.0645 0.1322 0.4549 0.099 Uiso 1 1 calc R . .
C16 C 0.2967(6) -0.0161(2) 0.5271(4) 0.102(2) Uani 1 1 d . . .
H16A H 0.3167 -0.0066 0.5909 0.153 Uiso 1 1 calc R . .
H16B H 0.3646 -0.0067 0.4945 0.153 Uiso 1 1 calc R . .
H16C H 0.2786 -0.0573 0.5208 0.153 Uiso 1 1 calc R . .
C17 C -0.0129(5) 0.0654(2) 0.3002(3) 0.0769(14) Uani 1 1 d . . .
H17A H -0.0662 0.0982 0.3055 0.115 Uiso 1 1 calc R . .
H17B H -0.0604 0.0308 0.2838 0.115 Uiso 1 1 calc R . .
H17C H 0.0389 0.0734 0.2536 0.115 Uiso 1 1 calc R . .
C18 C 0.3511(4) -0.33009(18) 0.2201(3) 0.0635(11) Uani 1 1 d . . .
C19 C 0.4365(5) -0.3165(2) 0.3682(3) 0.0832(14) Uani 1 1 d . . .
H19A H 0.5162 -0.3344 0.3820 0.100 Uiso 1 1 calc R . .
H19B H 0.4014 -0.3102 0.4249 0.100 Uiso 1 1 calc R . .
C20 C 0.4435(5) -0.2593(2) 0.3146(4) 0.0839(14) Uani 1 1 d . . .
H20A H 0.3866 -0.2303 0.3327 0.101 Uiso 1 1 calc R . .
H20B H 0.5251 -0.2430 0.3229 0.101 Uiso 1 1 calc R . .
C21 C 0.3424(5) -0.4138(2) 0.3230(4) 0.0934(16) Uani 1 1 d . . .
H21A H 0.3513 -0.4207 0.3880 0.140 Uiso 1 1 calc R . .
H21B H 0.4027 -0.4361 0.2957 0.140 Uiso 1 1 calc R . .
H21C H 0.2626 -0.4259 0.2967 0.140 Uiso 1 1 calc R . .
C22 C 0.4058(5) -0.2388(2) 0.1452(4) 0.0887(15) Uani 1 1 d . . .
H22A H 0.4545 -0.2046 0.1617 0.133 Uiso 1 1 calc R . .
H22B H 0.3229 -0.2271 0.1272 0.133 Uiso 1 1 calc R . .
H22C H 0.4367 -0.2586 0.0950 0.133 Uiso 1 1 calc R . .
C23 C 0.6870(7) -0.3018(4) 0.0283(7) 0.113(3) Uani 1 1 d . . .
C24 C 0.7309(10) -0.3079(5) 0.1838(8) 0.165(4) Uani 1 1 d . . .
H24A H 0.7944 -0.3329 0.2143 0.199 Uiso 1 1 calc R . .
H24B H 0.6713 -0.3002 0.2258 0.199 Uiso 1 1 calc R . .
C25 C 0.7866(9) -0.2484(5) 0.1517(9) 0.184(4) Uani 1 1 d . . .
H25A H 0.7521 -0.2145 0.1794 0.220 Uiso 1 1 calc R . .
H25B H 0.8746 -0.2477 0.1657 0.220 Uiso 1 1 calc R . .
C26 C 0.6094(10) -0.3860(4) 0.1210(8) 0.186(5) Uani 1 1 d . . .
H26A H 0.5760 -0.4010 0.0622 0.280 Uiso 1 1 calc R . .
H26B H 0.5444 -0.3769 0.1567 0.280 Uiso 1 1 calc R . .
H26C H 0.6616 -0.4152 0.1525 0.280 Uiso 1 1 calc R . .
C27 C 0.7771(8) -0.2109(5) -0.0123(9) 0.241(7) Uani 1 1 d . . .
H27A H 0.8206 -0.1779 0.0163 0.361 Uiso 1 1 calc R . .
H27B H 0.7025 -0.1974 -0.0461 0.361 Uiso 1 1 calc R . .
H27C H 0.8262 -0.2299 -0.0533 0.361 Uiso 1 1 calc R . .
N1 N 0.1348(2) -0.34004(10) -0.20208(16) 0.0352(6) Uani 1 1 d . . .
N2 N 0.0696(3) -0.13258(11) -0.08311(17) 0.0406(6) Uani 1 1 d . . .
N3 N 0.0734(2) -0.09679(11) -0.01201(16) 0.0347(6) Uani 1 1 d . . .
N4 N 0.1129(2) -0.12547(10) 0.06417(16) 0.0323(6) Uani 1 1 d . . .
N5 N 0.1342(3) -0.18099(10) 0.04378(16) 0.0368(6) Uani 1 1 d . . .
N6 N -0.6479(2) -0.08144(11) 0.20182(17) 0.0364(6) Uani 1 1 d . . .
N7 N -0.2388(2) -0.04084(12) 0.09230(17) 0.0386(6) Uani 1 1 d . . .
N8 N -0.1188(2) -0.04101(12) 0.10483(16) 0.0342(6) Uani 1 1 d . . .
N9 N -0.0798(2) -0.06808(11) 0.18243(16) 0.0338(6) Uani 1 1 d . . .
N10 N -0.1754(2) -0.08596(12) 0.22294(16) 0.0357(6) Uani 1 1 d . . .
N11 N 0.1427(2) 0.00862(10) 0.12526(16) 0.0310(5) Uani 1 1 d . . .
N12 N 0.2190(3) 0.04515(13) 0.1347(2) 0.0502(7) Uani 1 1 d . . .
N13 N 0.2931(5) 0.0801(2) 0.1434(4) 0.1147(19) Uani 1 1 d . . .
N14 N 0.0598(3) 0.05602(15) 0.3856(2) 0.0622(9) Uani 1 1 d . . .
N15 N 0.1931(4) 0.01729(17) 0.4902(2) 0.0726(11) Uani 1 1 d . . .
N16 N 0.3586(4) -0.35165(17) 0.3054(3) 0.0743(10) Uani 1 1 d . . .
N17 N 0.4107(3) -0.27803(15) 0.2230(3) 0.0662(9) Uani 1 1 d . . .
N18 N 0.6791(8) -0.3332(4) 0.1085(7) 0.160(3) Uani 1 1 d . . .
N19 N 0.7503(7) -0.2511(4) 0.0557(8) 0.171(3) Uani 1 1 d . . .
O1 O 0.1723(2) -0.02356(10) 0.34761(15) 0.0507(6) Uani 1 1 d . . .
O2 O 0.2999(4) -0.35318(14) 0.1506(2) 0.0910(11) Uani 1 1 d . . .
O3 O 0.6375(6) -0.3175(3) -0.0416(5) 0.157(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N11 2.283(2) . ?
Cd1 N11 2.283(2) 3 ?
Cd1 N8 2.331(2) . ?
Cd1 N8 2.331(2) 3 ?
Cd1 N3 2.358(2) 3 ?
Cd1 N3 2.358(2) . ?
Cd2 N11 2.290(2) . ?
Cd2 N1 2.308(2) 4_556 ?
Cd2 O1 2.315(2) . ?
Cd2 N6 2.376(3) 1_655 ?
Cd2 N9 2.414(2) . ?
Cd2 N4 2.423(2) . ?
C1 N1 1.335(4) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 C6 1.462(4) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.329(4) . ?
C5 H5 0.9300 . ?
C6 N5 1.329(3) . ?
C6 N2 1.330(4) . ?
C7 N6 1.350(4) . ?
C7 C8 1.364(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(4) . ?
C9 C12 1.467(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 N6 1.335(4) . ?
C11 H11 0.9300 . ?
C12 N7 1.327(4) . ?
C12 N10 1.339(4) . ?
C13 O1 1.234(4) . ?
C13 N15 1.339(4) . ?
C13 N14 1.340(5) . ?
C14 N15 1.459(6) . ?
C14 C15 1.465(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N14 1.444(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N15 1.426(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N14 1.421(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O2 1.224(5) . ?
C18 N16 1.337(6) . ?
C18 N17 1.352(5) . ?
C19 N16 1.428(6) . ?
C19 C20 1.526(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N17 1.415(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N16 1.451(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N17 1.443(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O3 1.160(10) . ?
C23 N19 1.382(11) . ?
C23 N18 1.387(10) . ?
C24 N18 1.314(11) . ?
C24 C25 1.580(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N19 1.420(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N18 1.450(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N19 1.409(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 Cd2 2.308(2) 4 ?
N2 N3 1.319(3) . ?
N3 N4 1.322(3) . ?
N4 N5 1.324(3) . ?
N6 Cd2 2.376(3) 1_455 ?
N7 N8 1.317(3) . ?
N8 N9 1.320(3) . ?
N9 N10 1.335(3) . ?
N11 N12 1.180(3) . ?
N12 N13 1.137(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
N11 Cd1 N11 180.00(8) . 3 ?
N11 Cd1 N8 83.86(9) . . ?
N11 Cd1 N8 96.14(9) 3 . ?
N11 Cd1 N8 96.14(9) . 3 ?
N11 Cd1 N8 83.86(9) 3 3 ?
N8 Cd1 N8 180.00(14) . 3 ?
N11 Cd1 N3 94.07(8) . 3 ?
N11 Cd1 N3 85.93(8) 3 3 ?
N8 Cd1 N3 95.62(9) . 3 ?
N8 Cd1 N3 84.38(9) 3 3 ?
N11 Cd1 N3 85.93(8) . . ?
N11 Cd1 N3 94.07(8) 3 . ?
N8 Cd1 N3 84.38(9) . . ?
N8 Cd1 N3 95.62(9) 3 . ?
N3 Cd1 N3 180.00(16) 3 . ?
N11 Cd2 N1 179.65(9) . 4_556 ?
N11 Cd2 O1 92.25(8) . . ?
N1 Cd2 O1 87.58(8) 4_556 . ?
N11 Cd2 N6 86.31(9) . 1_655 ?
N1 Cd2 N6 94.00(9) 4_556 1_655 ?
O1 Cd2 N6 91.30(9) . 1_655 ?
N11 Cd2 N9 85.87(8) . . ?
N1 Cd2 N9 93.86(9) 4_556 . ?
O1 Cd2 N9 99.64(9) . . ?
N6 Cd2 N9 166.78(8) 1_655 . ?
N11 Cd2 N4 84.88(8) . . ?
N1 Cd2 N4 95.29(8) 4_556 . ?
O1 Cd2 N4 176.46(9) . . ?
N6 Cd2 N4 86.46(9) 1_655 . ?
N9 Cd2 N4 82.25(8) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C6 121.7(3) . . ?
C2 C3 C6 120.6(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N5 C6 N2 112.2(2) . . ?
N5 C6 C3 123.5(2) . . ?
N2 C6 C3 124.3(2) . . ?
N6 C7 C8 123.4(3) . . ?
N6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 117.1(3) . . ?
C10 C9 C12 124.1(3) . . ?
C8 C9 C12 118.9(3) . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N6 C11 C10 123.3(3) . . ?
N6 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N7 C12 N10 112.2(3) . . ?
N7 C12 C9 122.1(3) . . ?
N10 C12 C9 125.7(2) . . ?
O1 C13 N15 124.2(4) . . ?
O1 C13 N14 126.6(3) . . ?
N15 C13 N14 109.1(3) . . ?
N15 C14 C15 104.4(3) . . ?
N15 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
N15 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N14 C15 C14 104.2(4) . . ?
N14 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
N14 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N14 C17 H17A 109.5 . . ?
N14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 N16 126.4(4) . . ?
O2 C18 N17 125.2(5) . . ?
N16 C18 N17 108.4(4) . . ?
N16 C19 C20 101.9(4) . . ?
N16 C19 H19A 111.4 . . ?
C20 C19 H19A 111.4 . . ?
N16 C19 H19B 111.4 . . ?
C20 C19 H19B 111.4 . . ?
H19A C19 H19B 109.2 . . ?
N17 C20 C19 102.1(4) . . ?
N17 C20 H20A 111.3 . . ?
C19 C20 H20A 111.3 . . ?
N17 C20 H20B 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
N16 C21 H21A 109.5 . . ?
N16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N17 C22 H22A 109.5 . . ?
N17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 N19 133.1(9) . . ?
O3 C23 N18 121.3(11) . . ?
N19 C23 N18 105.3(10) . . ?
N18 C24 C25 105.7(10) . . ?
N18 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
N18 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
N19 C25 C24 100.6(9) . . ?
N19 C25 H25A 111.6 . . ?
C24 C25 H25A 111.6 . . ?
N19 C25 H25B 111.6 . . ?
C24 C25 H25B 111.6 . . ?
H25A C25 H25B 109.4 . . ?
N18 C26 H26A 109.5 . . ?
N18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N19 C27 H27A 109.5 . . ?
N19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C1 117.4(2) . . ?
C5 N1 Cd2 122.46(19) . 4 ?
C1 N1 Cd2 120.16(19) . 4 ?
N3 N2 C6 104.3(2) . . ?
N2 N3 N4 109.9(2) . . ?
N2 N3 Cd1 130.91(19) . . ?
N4 N3 Cd1 118.60(17) . . ?
N3 N4 N5 109.2(2) . . ?
N3 N4 Cd2 120.87(17) . . ?
N5 N4 Cd2 129.93(18) . . ?
N4 N5 C6 104.5(2) . . ?
C11 N6 C7 116.5(3) . . ?
C11 N6 Cd2 126.5(2) . 1_455 ?
C7 N6 Cd2 116.9(2) . 1_455 ?
N8 N7 C12 104.6(2) . . ?
N7 N8 N9 110.0(2) . . ?
N7 N8 Cd1 122.91(18) . . ?
N9 N8 Cd1 127.08(18) . . ?
N8 N9 N10 109.3(2) . . ?
N8 N9 Cd2 113.61(17) . . ?
N10 N9 Cd2 137.03(19) . . ?
N9 N10 C12 103.9(2) . . ?
N12 N11 Cd1 124.8(2) . . ?
N12 N11 Cd2 125.5(2) . . ?
Cd1 N11 Cd2 108.41(10) . . ?
N13 N12 N11 179.4(5) . . ?
C13 N14 C17 125.3(3) . . ?
C13 N14 C15 111.5(4) . . ?
C17 N14 C15 123.2(4) . . ?
C13 N15 C16 123.3(4) . . ?
C13 N15 C14 110.6(4) . . ?
C16 N15 C14 125.0(4) . . ?
C18 N16 C19 111.4(4) . . ?
C18 N16 C21 121.8(4) . . ?
C19 N16 C21 120.5(4) . . ?
C18 N17 C20 111.2(4) . . ?
C18 N17 C22 122.9(4) . . ?
C20 N17 C22 123.1(4) . . ?
C24 N18 C23 115.0(10) . . ?
C24 N18 C26 116.1(10) . . ?
C23 N18 C26 128.4(10) . . ?
C23 N19 C27 118.4(11) . . ?
C23 N19 C25 113.4(9) . . ?
C27 N19 C25 128.0(12) . . ?
C13 O1 Cd2 152.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C6 -179.2(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C6 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C4 C3 C6 N5 3.9(5) . . . . ?
C2 C3 C6 N5 -175.1(3) . . . . ?
C4 C3 C6 N2 -175.9(3) . . . . ?
C2 C3 C6 N2 5.0(5) . . . . ?
N6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C7 C8 C9 C12 -176.1(3) . . . . ?
C8 C9 C10 C11 -3.1(5) . . . . ?
C12 C9 C10 C11 174.9(3) . . . . ?
C9 C10 C11 N6 1.5(5) . . . . ?
C10 C9 C12 N7 -165.9(3) . . . . ?
C8 C9 C12 N7 12.1(4) . . . . ?
C10 C9 C12 N10 12.3(5) . . . . ?
C8 C9 C12 N10 -169.7(3) . . . . ?
N15 C14 C15 N14 -3.7(5) . . . . ?
N16 C19 C20 N17 -21.3(5) . . . . ?
N18 C24 C25 N19 1.2(10) . . . . ?
C4 C5 N1 C1 1.2(5) . . . . ?
C4 C5 N1 Cd2 -177.1(3) . . . 4 ?
C2 C1 N1 C5 -0.9(6) . . . . ?
C2 C1 N1 Cd2 177.3(3) . . . 4 ?
N5 C6 N2 N3 -0.2(4) . . . . ?
C3 C6 N2 N3 179.7(3) . . . . ?
C6 N2 N3 N4 0.5(3) . . . . ?
C6 N2 N3 Cd1 -170.5(2) . . . . ?
N11 Cd1 N3 N2 -156.2(3) . . . . ?
N11 Cd1 N3 N2 23.8(3) 3 . . . ?
N8 Cd1 N3 N2 119.6(3) . . . . ?
N8 Cd1 N3 N2 -60.4(3) 3 . . . ?
N3 Cd1 N3 N2 50(60) 3 . . . ?
N11 Cd1 N3 N4 33.4(2) . . . . ?
N11 Cd1 N3 N4 -146.6(2) 3 . . . ?
N8 Cd1 N3 N4 -50.8(2) . . . . ?
N8 Cd1 N3 N4 129.2(2) 3 . . . ?
N3 Cd1 N3 N4 -120(60) 3 . . . ?
N2 N3 N4 N5 -0.7(3) . . . . ?
Cd1 N3 N4 N5 171.59(19) . . . . ?
N2 N3 N4 Cd2 178.3(2) . . . . ?
Cd1 N3 N4 Cd2 -9.5(3) . . . . ?
N11 Cd2 N4 N3 -19.8(2) . . . . ?
N1 Cd2 N4 N3 159.9(2) 4_556 . . . ?
O1 Cd2 N4 N3 -55.7(14) . . . . ?
N6 Cd2 N4 N3 -106.4(2) 1_655 . . . ?
N9 Cd2 N4 N3 66.7(2) . . . . ?
N11 Cd2 N4 N5 159.0(3) . . . . ?
N1 Cd2 N4 N5 -21.3(3) 4_556 . . . ?
O1 Cd2 N4 N5 123.0(13) . . . . ?
N6 Cd2 N4 N5 72.3(3) 1_655 . . . ?
N9 Cd2 N4 N5 -114.5(3) . . . . ?
N3 N4 N5 C6 0.5(3) . . . . ?
Cd2 N4 N5 C6 -178.3(2) . . . . ?
N2 C6 N5 N4 -0.2(4) . . . . ?
C3 C6 N5 N4 179.9(3) . . . . ?
C10 C11 N6 C7 1.4(5) . . . . ?
C10 C11 N6 Cd2 -175.0(3) . . . 1_455 ?
C8 C7 N6 C11 -2.5(5) . . . . ?
C8 C7 N6 Cd2 174.2(3) . . . 1_455 ?
N10 C12 N7 N8 -0.3(4) . . . . ?
C9 C12 N7 N8 178.1(3) . . . . ?
C12 N7 N8 N9 0.5(3) . . . . ?
C12 N7 N8 Cd1 179.4(2) . . . . ?
N11 Cd1 N8 N7 155.3(2) . . . . ?
N11 Cd1 N8 N7 -24.7(2) 3 . . . ?
N8 Cd1 N8 N7 -117(56) 3 . . . ?
N3 Cd1 N8 N7 61.8(2) 3 . . . ?
N3 Cd1 N8 N7 -118.2(2) . . . . ?
N11 Cd1 N8 N9 -26.0(2) . . . . ?
N11 Cd1 N8 N9 154.0(2) 3 . . . ?
N8 Cd1 N8 N9 62(56) 3 . . . ?
N3 Cd1 N8 N9 -119.5(2) 3 . . . ?
N3 Cd1 N8 N9 60.5(2) . . . . ?
N7 N8 N9 N10 -0.5(3) . . . . ?
Cd1 N8 N9 N10 -179.34(19) . . . . ?
N7 N8 N9 Cd2 177.48(19) . . . . ?
Cd1 N8 N9 Cd2 -1.4(3) . . . . ?
N11 Cd2 N9 N8 27.8(2) . . . . ?
N1 Cd2 N9 N8 -152.4(2) 4_556 . . . ?
O1 Cd2 N9 N8 119.4(2) . . . . ?
N6 Cd2 N9 N8 -26.1(5) 1_655 . . . ?
N4 Cd2 N9 N8 -57.6(2) . . . . ?
N11 Cd2 N9 N10 -155.0(3) . . . . ?
N1 Cd2 N9 N10 24.8(3) 4_556 . . . ?
O1 Cd2 N9 N10 -63.4(3) . . . . ?
N6 Cd2 N9 N10 151.1(3) 1_655 . . . ?
N4 Cd2 N9 N10 119.6(3) . . . . ?
N8 N9 N10 C12 0.3(3) . . . . ?
Cd2 N9 N10 C12 -177.0(2) . . . . ?
N7 C12 N10 N9 0.1(3) . . . . ?
C9 C12 N10 N9 -178.3(3) . . . . ?
N11 Cd1 N11 N12 133(67) 3 . . . ?
N8 Cd1 N11 N12 -151.2(3) . . . . ?
N8 Cd1 N11 N12 28.8(3) 3 . . . ?
N3 Cd1 N11 N12 -56.0(3) 3 . . . ?
N3 Cd1 N11 N12 124.0(3) . . . . ?
N11 Cd1 N11 Cd2 -35(67) 3 . . . ?
N8 Cd1 N11 Cd2 41.26(11) . . . . ?
N8 Cd1 N11 Cd2 -138.74(11) 3 . . . ?
N3 Cd1 N11 Cd2 136.48(11) 3 . . . ?
N3 Cd1 N11 Cd2 -43.52(11) . . . . ?
N1 Cd2 N11 N12 112(16) 4_556 . . . ?
O1 Cd2 N11 N12 50.3(3) . . . . ?
N6 Cd2 N11 N12 -40.9(3) 1_655 . . . ?
N9 Cd2 N11 N12 149.8(3) . . . . ?
N4 Cd2 N11 N12 -127.6(3) . . . . ?
N1 Cd2 N11 Cd1 -81(16) 4_556 . . . ?
O1 Cd2 N11 Cd1 -142.32(11) . . . . ?
N6 Cd2 N11 Cd1 126.53(11) 1_655 . . . ?
N9 Cd2 N11 Cd1 -42.81(10) . . . . ?
N4 Cd2 N11 Cd1 39.76(10) . . . . ?
Cd1 N11 N12 N13 -85(50) . . . . ?
Cd2 N11 N12 N13 81(50) . . . . ?
O1 C13 N14 C17 -0.1(7) . . . . ?
N15 C13 N14 C17 -178.9(4) . . . . ?
O1 C13 N14 C15 178.7(4) . . . . ?
N15 C13 N14 C15 -0.1(5) . . . . ?
C14 C15 N14 C13 2.5(5) . . . . ?
C14 C15 N14 C17 -178.7(4) . . . . ?
O1 C13 N15 C16 9.9(6) . . . . ?
N14 C13 N15 C16 -171.3(4) . . . . ?
O1 C13 N15 C14 178.7(4) . . . . ?
N14 C13 N15 C14 -2.4(5) . . . . ?
C15 C14 N15 C13 3.9(5) . . . . ?
C15 C14 N15 C16 172.5(5) . . . . ?
O2 C18 N16 C19 173.4(5) . . . . ?
N17 C18 N16 C19 -6.3(5) . . . . ?
O2 C18 N16 C21 21.3(7) . . . . ?
N17 C18 N16 C21 -158.4(4) . . . . ?
C20 C19 N16 C18 17.6(5) . . . . ?
C20 C19 N16 C21 170.1(5) . . . . ?
O2 C18 N17 C20 171.0(5) . . . . ?
N16 C18 N17 C20 -9.3(5) . . . . ?
O2 C18 N17 C22 9.5(7) . . . . ?
N16 C18 N17 C22 -170.8(4) . . . . ?
C19 C20 N17 C18 19.4(5) . . . . ?
C19 C20 N17 C22 -179.1(4) . . . . ?
C25 C24 N18 C23 -0.7(10) . . . . ?
C25 C24 N18 C26 -173.5(8) . . . . ?
O3 C23 N18 C24 -174.5(8) . . . . ?
N19 C23 N18 C24 -0.1(10) . . . . ?
O3 C23 N18 C26 -2.7(13) . . . . ?
N19 C23 N18 C26 171.6(8) . . . . ?
O3 C23 N19 C27 -9.1(14) . . . . ?
N18 C23 N19 C27 177.5(7) . . . . ?
O3 C23 N19 C25 174.4(10) . . . . ?
N18 C23 N19 C25 1.1(10) . . . . ?
C24 C25 N19 C23 -1.4(10) . . . . ?
C24 C25 N19 C27 -177.4(9) . . . . ?
N15 C13 O1 Cd2 164.5(4) . . . . ?
N14 C13 O1 Cd2 -14.1(7) . . . . ?
N11 Cd2 O1 C13 60.2(5) . . . . ?
N1 Cd2 O1 C13 -119.5(5) 4_556 . . . ?
N6 Cd2 O1 C13 146.6(5) 1_655 . . . ?
N9 Cd2 O1 C13 -26.0(5) . . . . ?
N4 Cd2 O1 C13 96.0(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.824
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.082

#=========================END
_database_code_depnum_ccdc_archive 'CCDC 987160'
