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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  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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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 Cd Cl N3 O4'
_chemical_formula_sum            'C25 H20 Cd Cl N3 O4'
_chemical_formula_weight         574.29

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   10.056(2)
_cell_length_b                   10.955(2)
_cell_length_c                   11.676(2)
_cell_angle_alpha                113.00(3)
_cell_angle_beta                 97.99(3)
_cell_angle_gamma                92.39(3)
_cell_volume                     1165.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4322
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8053
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4075
_reflns_number_gt                3653
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.3519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4075
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.115687(18) 0.528317(16) 0.398408(15) 0.03462(7) Uani 1 1 d . . .
Cl1 Cl -0.10418(6) 0.37935(6) 0.35682(6) 0.04262(15) Uani 1 1 d . . .
C1 C 0.1369(2) 0.7676(2) 0.38436(19) 0.0291(5) Uani 1 1 d . . .
C2 C 0.1560(2) 0.8812(2) 0.34442(19) 0.0289(5) Uani 1 1 d . . .
C3 C 0.2523(2) 0.8771(2) 0.2689(2) 0.0359(5) Uani 1 1 d . . .
H3 H 0.3151 0.8153 0.2588 0.043 Uiso 1 1 calc R . .
C4 C 0.2567(3) 0.9632(2) 0.2084(2) 0.0439(6) Uani 1 1 d . . .
H4 H 0.3223 0.9589 0.1586 0.053 Uiso 1 1 calc R . .
C5 C 0.1648(3) 1.0547(2) 0.2215(2) 0.0442(6) Uani 1 1 d . . .
H5 H 0.1657 1.1100 0.1781 0.053 Uiso 1 1 calc R . .
C6 C 0.0709(3) 1.0643(2) 0.2998(2) 0.0382(6) Uani 1 1 d . . .
H6 H 0.0088 1.1268 0.3096 0.046 Uiso 1 1 calc R . .
C7 C 0.0689(2) 0.9813(2) 0.36363(19) 0.0296(5) Uani 1 1 d . . .
C8 C 0.0487(3) 0.3353(3) 0.0945(2) 0.0433(6) Uani 1 1 d . . .
H8 H -0.0093 0.2887 0.1223 0.052 Uiso 1 1 calc R . .
C9 C 0.0461(3) 0.2957(3) -0.0327(2) 0.0552(8) Uani 1 1 d . . .
H9 H -0.0120 0.2224 -0.0898 0.066 Uiso 1 1 calc R . .
C10 C 0.1299(3) 0.3650(3) -0.0755(2) 0.0490(7) Uani 1 1 d . . .
H10 H 0.1275 0.3400 -0.1617 0.059 Uiso 1 1 calc R . .
C11 C 0.2174(2) 0.4717(2) 0.0104(2) 0.0345(5) Uani 1 1 d . . .
C12 C 0.2152(3) 0.5032(2) 0.1371(2) 0.0372(6) Uani 1 1 d . . .
H12 H 0.2753 0.5736 0.1963 0.045 Uiso 1 1 calc R . .
C13 C 0.3080(3) 0.5520(3) -0.0311(2) 0.0420(6) Uani 1 1 d . . .
H13A H 0.3434 0.4943 -0.1044 0.050 Uiso 1 1 calc R . .
H13B H 0.2584 0.6160 -0.0532 0.050 Uiso 1 1 calc R . .
C14 C 0.4974(3) 0.7195(3) 0.0672(2) 0.0405(6) Uani 1 1 d . . .
C15 C 0.4985(3) 0.7500(3) -0.0369(3) 0.0568(8) Uani 1 1 d . . .
H15 H 0.4410 0.7001 -0.1124 0.068 Uiso 1 1 calc R . .
C16 C 0.5856(4) 0.8549(4) -0.0279(3) 0.0779(10) Uani 1 1 d . . .
H16 H 0.5865 0.8758 -0.0977 0.094 Uiso 1 1 calc R . .
C17 C 0.6703(4) 0.9285(4) 0.0817(4) 0.0779(10) Uani 1 1 d . . .
H17 H 0.7282 0.9993 0.0863 0.093 Uiso 1 1 calc R . .
C18 C 0.6712(3) 0.8984(3) 0.1871(3) 0.0578(8) Uani 1 1 d . . .
H18 H 0.7288 0.9493 0.2622 0.069 Uiso 1 1 calc R . .
C19 C 0.5863(2) 0.7931(3) 0.1790(2) 0.0411(6) Uani 1 1 d . . .
C20 C 0.6678(3) 0.8195(3) 0.3910(2) 0.0493(7) Uani 1 1 d . . .
H20A H 0.6494 0.9118 0.4286 0.059 Uiso 1 1 calc R . .
H20B H 0.7609 0.8174 0.3777 0.059 Uiso 1 1 calc R . .
C21 C 0.6438(2) 0.7503(2) 0.4755(2) 0.0401(6) Uani 1 1 d . . .
C22 C 0.5323(3) 0.7665(3) 0.5350(2) 0.0494(7) Uani 1 1 d . . .
H22 H 0.4691 0.8222 0.5238 0.059 Uiso 1 1 calc R . .
C23 C 0.5156(3) 0.6993(3) 0.6107(3) 0.0524(7) Uani 1 1 d . . .
H23 H 0.4406 0.7085 0.6508 0.063 Uiso 1 1 calc R . .
C24 C 0.6107(3) 0.6188(3) 0.6265(2) 0.0470(7) Uani 1 1 d . . .
H24 H 0.5992 0.5744 0.6786 0.056 Uiso 1 1 calc R . .
C25 C 0.7337(3) 0.6662(2) 0.4951(2) 0.0387(6) Uani 1 1 d . . .
H25 H 0.8083 0.6536 0.4543 0.046 Uiso 1 1 calc R . .
N1 N -0.02435(18) 1.00549(17) 0.45015(16) 0.0311(4) Uani 1 1 d . . .
N2 N 0.1318(2) 0.43832(19) 0.17922(18) 0.0368(5) Uani 1 1 d . . .
N3 N 0.7194(2) 0.60136(19) 0.56989(18) 0.0378(5) Uani 1 1 d . . .
O1 O 0.24044(16) 0.72109(16) 0.41691(15) 0.0386(4) Uani 1 1 d . . .
O2 O 0.01952(15) 0.71420(15) 0.37014(14) 0.0339(4) Uani 1 1 d . . .
O3 O 0.41527(17) 0.61938(17) 0.07137(14) 0.0428(4) Uani 1 1 d . . .
O4 O 0.57879(17) 0.75014(18) 0.27456(15) 0.0465(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.311(2) 2_666 ?
Cd1 O1 2.3296(18) . ?
Cd1 N2 2.388(2) . ?
Cd1 O2 2.4065(16) . ?
Cd1 Cl1 2.5628(11) . ?
Cd1 Cl1 2.6546(10) 2_566 ?
Cd1 C1 2.691(2) . ?
Cl1 Cd1 2.6546(10) 2_566 ?
C1 O1 1.254(3) . ?
C1 O2 1.255(3) . ?
C1 C2 1.504(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 N1 1.430(3) . ?
C8 N2 1.330(3) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C13 1.492(3) . ?
C12 N2 1.338(3) . ?
C12 H12 0.9300 . ?
C13 O3 1.423(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O3 1.365(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.395(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9300 . ?
C19 O4 1.379(3) . ?
C20 O4 1.423(3) . ?
C20 C21 1.497(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C25 1.377(3) . ?
C21 C22 1.381(4) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 N3 1.337(3) . ?
C24 H24 0.9300 . ?
C25 N3 1.341(3) . ?
C25 H25 0.9300 . ?
N1 N1 1.251(4) 2_576 ?
N3 Cd1 2.311(2) 2_666 ?

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 O1 103.01(7) 2_666 . ?
N3 Cd1 N2 88.93(7) 2_666 . ?
O1 Cd1 N2 87.51(7) . . ?
N3 Cd1 O2 158.32(6) 2_666 . ?
O1 Cd1 O2 55.42(6) . . ?
N2 Cd1 O2 88.02(7) . . ?
N3 Cd1 Cl1 103.21(5) 2_666 . ?
O1 Cd1 Cl1 153.76(5) . . ?
N2 Cd1 Cl1 91.69(6) . . ?
O2 Cd1 Cl1 98.33(4) . . ?
N3 Cd1 Cl1 88.70(6) 2_666 2_566 ?
O1 Cd1 Cl1 93.46(5) . 2_566 ?
N2 Cd1 Cl1 177.59(5) . 2_566 ?
O2 Cd1 Cl1 94.35(5) . 2_566 ?
Cl1 Cd1 Cl1 88.42(4) . 2_566 ?
N3 Cd1 C1 130.55(7) 2_666 . ?
O1 Cd1 C1 27.76(6) . . ?
N2 Cd1 C1 85.55(7) . . ?
O2 Cd1 C1 27.79(6) . . ?
Cl1 Cd1 C1 126.02(6) . . ?
Cl1 Cd1 C1 96.33(5) 2_566 . ?
Cd1 Cl1 Cd1 91.58(4) . 2_566 ?
O1 C1 O2 122.9(2) . . ?
O1 C1 C2 117.8(2) . . ?
O2 C1 C2 118.8(2) . . ?
O1 C1 Cd1 59.89(11) . . ?
O2 C1 Cd1 63.41(12) . . ?
C2 C1 Cd1 165.78(14) . . ?
C3 C2 C7 117.5(2) . . ?
C3 C2 C1 118.54(19) . . ?
C7 C2 C1 123.29(19) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 N1 116.3(2) . . ?
C2 C7 N1 122.88(19) . . ?
N2 C8 C9 122.0(2) . . ?
N2 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 117.0(2) . . ?
C10 C11 C13 121.6(2) . . ?
C12 C11 C13 121.4(2) . . ?
N2 C12 C11 123.8(2) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
O3 C13 C11 107.38(19) . . ?
O3 C13 H13A 110.2 . . ?
C11 C13 H13A 110.2 . . ?
O3 C13 H13B 110.2 . . ?
C11 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O3 C14 C15 125.3(3) . . ?
O3 C14 C19 114.9(2) . . ?
C15 C14 C19 119.8(3) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 O4 125.5(3) . . ?
C18 C19 C14 120.2(2) . . ?
O4 C19 C14 114.3(2) . . ?
O4 C20 C21 106.9(2) . . ?
O4 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C25 C21 C22 117.8(2) . . ?
C25 C21 C20 120.0(2) . . ?
C22 C21 C20 122.2(2) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N3 C24 C23 122.6(2) . . ?
N3 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
N3 C25 C21 123.5(2) . . ?
N3 C25 H25 118.3 . . ?
C21 C25 H25 118.3 . . ?
N1 N1 C7 112.5(2) 2_576 . ?
C8 N2 C12 118.0(2) . . ?
C8 N2 Cd1 122.33(16) . . ?
C12 N2 Cd1 119.12(15) . . ?
C24 N3 C25 117.6(2) . . ?
C24 N3 Cd1 122.80(17) . 2_666 ?
C25 N3 Cd1 119.53(16) . 2_666 ?
C1 O1 Cd1 92.35(13) . . ?
C1 O2 Cd1 88.81(13) . . ?
C14 O3 C13 118.89(19) . . ?
C19 O4 C20 117.5(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
N3 Cd1 Cl1 Cd1 88.29(6) 2_666 . . 2_566 ?
O1 Cd1 Cl1 Cd1 -94.61(10) . . . 2_566 ?
N2 Cd1 Cl1 Cd1 177.59(5) . . . 2_566 ?
O2 Cd1 Cl1 Cd1 -94.17(5) . . . 2_566 ?
Cl1 Cd1 Cl1 Cd1 0.0 2_566 . . 2_566 ?
C1 Cd1 Cl1 Cd1 -96.68(6) . . . 2_566 ?
N3 Cd1 C1 O1 -8.33(15) 2_666 . . . ?
N2 Cd1 C1 O1 -93.10(13) . . . . ?
O2 Cd1 C1 O1 172.7(2) . . . . ?
Cl1 Cd1 C1 O1 178.04(10) . . . . ?
Cl1 Cd1 C1 O1 85.39(12) 2_566 . . . ?
N3 Cd1 C1 O2 178.95(11) 2_666 . . . ?
O1 Cd1 C1 O2 -172.7(2) . . . . ?
N2 Cd1 C1 O2 94.19(13) . . . . ?
Cl1 Cd1 C1 O2 5.33(14) . . . . ?
Cl1 Cd1 C1 O2 -87.33(12) 2_566 . . . ?
N3 Cd1 C1 C2 76.4(7) 2_666 . . . ?
O1 Cd1 C1 C2 84.8(7) . . . . ?
N2 Cd1 C1 C2 -8.3(7) . . . . ?
O2 Cd1 C1 C2 -102.5(7) . . . . ?
Cl1 Cd1 C1 C2 -97.2(7) . . . . ?
Cl1 Cd1 C1 C2 170.1(6) 2_566 . . . ?
O1 C1 C2 C3 41.3(3) . . . . ?
O2 C1 C2 C3 -130.7(2) . . . . ?
Cd1 C1 C2 C3 -35.6(8) . . . . ?
O1 C1 C2 C7 -148.3(2) . . . . ?
O2 C1 C2 C7 39.6(3) . . . . ?
Cd1 C1 C2 C7 134.7(6) . . . . ?
C7 C2 C3 C4 -4.0(3) . . . . ?
C1 C2 C3 C4 166.9(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 2.6(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C2 -3.9(4) . . . . ?
C5 C6 C7 N1 175.1(2) . . . . ?
C3 C2 C7 C6 6.0(3) . . . . ?
C1 C2 C7 C6 -164.4(2) . . . . ?
C3 C2 C7 N1 -172.9(2) . . . . ?
C1 C2 C7 N1 16.7(3) . . . . ?
N2 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C9 C10 C11 C13 -178.5(2) . . . . ?
C10 C11 C12 N2 -1.5(4) . . . . ?
C13 C11 C12 N2 176.9(2) . . . . ?
C10 C11 C13 O3 -159.5(2) . . . . ?
C12 C11 C13 O3 22.2(3) . . . . ?
O3 C14 C15 C16 179.2(3) . . . . ?
C19 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 O4 178.3(3) . . . . ?
C17 C18 C19 C14 -1.8(4) . . . . ?
O3 C14 C19 C18 -178.3(2) . . . . ?
C15 C14 C19 C18 2.3(4) . . . . ?
O3 C14 C19 O4 1.6(3) . . . . ?
C15 C14 C19 O4 -177.8(2) . . . . ?
O4 C20 C21 C25 102.9(3) . . . . ?
O4 C20 C21 C22 -76.4(3) . . . . ?
C25 C21 C22 C23 0.2(4) . . . . ?
C20 C21 C22 C23 179.6(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 N3 -0.7(4) . . . . ?
C22 C21 C25 N3 -1.0(4) . . . . ?
C20 C21 C25 N3 179.6(2) . . . . ?
C6 C7 N1 N1 -139.7(2) . . . 2_576 ?
C2 C7 N1 N1 39.3(3) . . . 2_576 ?
C9 C8 N2 C12 -0.6(4) . . . . ?
C9 C8 N2 Cd1 170.8(2) . . . . ?
C11 C12 N2 C8 1.9(4) . . . . ?
C11 C12 N2 Cd1 -169.78(18) . . . . ?
N3 Cd1 N2 C8 95.86(19) 2_666 . . . ?
O1 Cd1 N2 C8 -161.07(19) . . . . ?
O2 Cd1 N2 C8 -105.60(19) . . . . ?
Cl1 Cd1 N2 C8 -7.32(19) . . . . ?
Cl1 Cd1 N2 C8 85.3(12) 2_566 . . . ?
C1 Cd1 N2 C8 -133.3(2) . . . . ?
N3 Cd1 N2 C12 -92.85(18) 2_666 . . . ?
O1 Cd1 N2 C12 10.22(17) . . . . ?
O2 Cd1 N2 C12 65.69(17) . . . . ?
Cl1 Cd1 N2 C12 163.97(17) . . . . ?
Cl1 Cd1 N2 C12 -103.4(12) 2_566 . . . ?
C1 Cd1 N2 C12 37.96(18) . . . . ?
C23 C24 N3 C25 -0.1(4) . . . . ?
C23 C24 N3 Cd1 177.73(19) . . . 2_666 ?
C21 C25 N3 C24 1.0(4) . . . . ?
C21 C25 N3 Cd1 -176.92(17) . . . 2_666 ?
O2 C1 O1 Cd1 7.8(2) . . . . ?
C2 C1 O1 Cd1 -163.94(16) . . . . ?
N3 Cd1 O1 C1 173.51(12) 2_666 . . . ?
N2 Cd1 O1 C1 85.19(13) . . . . ?
O2 Cd1 O1 C1 -4.12(11) . . . . ?
Cl1 Cd1 O1 C1 -3.59(18) . . . . ?
Cl1 Cd1 O1 C1 -97.03(12) 2_566 . . . ?
O1 C1 O2 Cd1 -7.5(2) . . . . ?
C2 C1 O2 Cd1 164.12(16) . . . . ?
N3 Cd1 O2 C1 -2.2(2) 2_666 . . . ?
O1 Cd1 O2 C1 4.12(11) . . . . ?
N2 Cd1 O2 C1 -84.22(13) . . . . ?
Cl1 Cd1 O2 C1 -175.65(11) . . . . ?
Cl1 Cd1 O2 C1 95.32(12) 2_566 . . . ?
C15 C14 O3 C13 -9.9(4) . . . . ?
C19 C14 O3 C13 170.7(2) . . . . ?
C11 C13 O3 C14 -167.26(19) . . . . ?
C18 C19 O4 C20 -0.9(4) . . . . ?
C14 C19 O4 C20 179.2(2) . . . . ?
C21 C20 O4 C19 -177.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 O2 0.93 2.50 3.312(3) 145.6 2_565
C12 H12 O1 0.93 2.53 3.172(3) 126.2 .
C12 H12 O3 0.93 2.33 2.689(3) 102.3 .
C22 H22 O1 0.93 2.45 2.996(3) 117.9 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 992498'
#######################################################################
#
#                 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         
'2(C82 H64 Cd2 N10 O14), 6(H0.50 O0.25), 2(H0.50 O0.25)'
_chemical_formula_sum            'C164 H138 Cd4 N20 O33'
_chemical_formula_weight         3366.54

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'
_symmetry_space_group_name_Hall  '-P 2ybc'


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                   20.660(4)
_cell_length_b                   20.899(4)
_cell_length_c                   18.580(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.46(3)
_cell_angle_gamma                90.00
_cell_volume                     7833(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.90

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3436
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58647
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13776
_reflns_number_gt                9930
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.0341P)²+5.1238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13776
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_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 0.471589(12) 0.165065(11) 0.656259(14) 0.04342(8) Uani 1 1 d U . .
Cd2 Cd 1.040425(12) 0.650225(11) 0.685107(14) 0.04367(8) Uani 1 1 d U . .
C1 C 0.5568(3) -0.38345(19) 1.0157(2) 0.0806(14) Uani 1 1 d . . .
H1 H 0.5374 -0.4203 0.9927 0.097 Uiso 1 1 calc R . .
C2 C 0.5827(3) -0.3850(2) 1.0895(3) 0.0987(18) Uani 1 1 d . . .
H2 H 0.5812 -0.4225 1.1161 0.118 Uiso 1 1 calc R . .
C3 C 0.6110(3) -0.3309(2) 1.1243(2) 0.0797(14) Uani 1 1 d . . .
H3 H 0.6291 -0.3314 1.1747 0.096 Uiso 1 1 calc R . .
C4 C 0.61256(18) -0.27536(17) 1.08395(19) 0.0534(9) Uani 1 1 d . . .
C5 C 0.58539(19) -0.27852(17) 1.0095(2) 0.0567(10) Uani 1 1 d . . .
H5 H 0.5861 -0.2417 0.9815 0.068 Uiso 1 1 calc R . .
C6 C 0.6399(2) -0.21471(18) 1.1217(2) 0.0618(10) Uani 1 1 d . . .
H6A H 0.6189 -0.2057 1.1625 0.074 Uiso 1 1 calc R . .
H6B H 0.6872 -0.2190 1.1410 0.074 Uiso 1 1 calc R . .
C7 C 0.62801(17) -0.10260(17) 1.09633(19) 0.0487(8) Uani 1 1 d . . .
C8 C 0.65094(18) -0.08617(19) 1.16898(19) 0.0558(9) Uani 1 1 d . . .
H8 H 0.6694 -0.1167 1.2038 0.067 Uiso 1 1 calc R . .
C9 C 0.64577(19) -0.02313(19) 1.1887(2) 0.0585(10) Uani 1 1 d . . .
H9 H 0.6602 -0.0117 1.2379 0.070 Uiso 1 1 calc R . .
C10 C 0.62017(19) 0.02326(19) 1.13854(19) 0.0580(10) Uani 1 1 d . . .
H10 H 0.6169 0.0654 1.1534 0.070 Uiso 1 1 calc R . .
C11 C 0.59914(17) 0.00593(18) 1.06482(19) 0.0507(9) Uani 1 1 d . . .
C12 C 0.60301(17) -0.05675(17) 1.04338(19) 0.0491(9) Uani 1 1 d . . .
H12 H 0.5891 -0.0683 0.9941 0.059 Uiso 1 1 calc R . .
C13 C 0.56508(18) 0.04421(17) 0.94106(18) 0.0532(9) Uani 1 1 d . . .
H13A H 0.5305 0.0128 0.9244 0.064 Uiso 1 1 calc R . .
H13B H 0.6060 0.0281 0.9304 0.064 Uiso 1 1 calc R . .
C14 C 0.54694(17) 0.10634(17) 0.90212(19) 0.0486(8) Uani 1 1 d . . .
C15 C 0.55726(19) 0.16440(18) 0.9376(2) 0.0606(10) Uani 1 1 d . . .
H15 H 0.5743 0.1661 0.9882 0.073 Uiso 1 1 calc R . .
C16 C 0.5422(2) 0.22012(19) 0.8978(2) 0.0682(11) Uani 1 1 d . . .
H16 H 0.5488 0.2597 0.9211 0.082 Uiso 1 1 calc R . .
C17 C 0.51756(18) 0.21629(18) 0.8234(2) 0.0588(10) Uani 1 1 d . . .
H17 H 0.5084 0.2541 0.7968 0.071 Uiso 1 1 calc R . .
C18 C 0.52010(16) 0.10727(16) 0.82675(19) 0.0468(8) Uani 1 1 d . . .
H18 H 0.5114 0.0683 0.8024 0.056 Uiso 1 1 calc R . .
C19 C 0.42161(19) 0.28708(17) 0.66304(19) 0.0510(9) Uani 1 1 d . . .
C20 C 0.39024(17) 0.35198(15) 0.66412(18) 0.0434(8) Uani 1 1 d . . .
C21 C 0.32788(19) 0.36310(18) 0.6208(2) 0.0573(10) Uani 1 1 d . . .
H21 H 0.3056 0.3302 0.5920 0.069 Uiso 1 1 calc R . .
C22 C 0.29821(19) 0.42272(19) 0.6199(2) 0.0625(11) Uani 1 1 d . . .
H22 H 0.2567 0.4301 0.5898 0.075 Uiso 1 1 calc R . .
C23 C 0.3307(2) 0.47108(18) 0.6640(2) 0.0598(10) Uani 1 1 d . . .
H23 H 0.3108 0.5110 0.6640 0.072 Uiso 1 1 calc R . .
C24 C 0.39186(18) 0.46045(16) 0.7077(2) 0.0523(9) Uani 1 1 d . . .
H24 H 0.4131 0.4929 0.7381 0.063 Uiso 1 1 calc R . .
C25 C 0.42236(17) 0.40154(15) 0.70676(18) 0.0430(8) Uani 1 1 d . . .
C26 C 0.57872(17) 0.42467(16) 0.8260(2) 0.0558(10) Uani 1 1 d . . .
C27 C 0.6087(2) 0.36528(18) 0.8375(3) 0.0980(18) Uani 1 1 d . . .
H27 H 0.5921 0.3310 0.8072 0.118 Uiso 1 1 calc R . .
C28 C 0.6630(3) 0.3574(2) 0.8937(4) 0.137(3) Uani 1 1 d . . .
H28 H 0.6824 0.3172 0.9024 0.164 Uiso 1 1 calc R . .
C29 C 0.6891(2) 0.4077(3) 0.9371(4) 0.117(2) Uani 1 1 d . . .
H29 H 0.7258 0.4016 0.9755 0.140 Uiso 1 1 calc R . .
C30 C 0.6611(2) 0.4672(2) 0.9241(3) 0.0781(13) Uani 1 1 d . . .
H30 H 0.6797 0.5016 0.9530 0.094 Uiso 1 1 calc R . .
C31 C 0.60536(17) 0.47672(16) 0.8685(2) 0.0516(9) Uani 1 1 d . . .
C32 C 0.57542(19) 0.54216(16) 0.85643(18) 0.0486(9) Uani 1 1 d . . .
C33 C 0.89117(19) 0.69791(17) 0.5971(2) 0.0609(10) Uani 1 1 d . . .
H33 H 0.9137 0.7366 0.5987 0.073 Uiso 1 1 calc R . .
C34 C 0.8244(2) 0.69665(19) 0.5667(3) 0.0749(12) Uani 1 1 d . . .
H34 H 0.8020 0.7341 0.5494 0.090 Uiso 1 1 calc R . .
C35 C 0.79101(19) 0.63891(19) 0.5622(2) 0.0648(11) Uani 1 1 d . . .
H35 H 0.7458 0.6371 0.5419 0.078 Uiso 1 1 calc R . .
C36 C 0.82531(17) 0.58412(17) 0.58799(19) 0.0503(9) Uani 1 1 d . . .
C37 C 0.89174(17) 0.59084(17) 0.6190(2) 0.0519(9) Uani 1 1 d . . .
H37 H 0.9153 0.5544 0.6375 0.062 Uiso 1 1 calc R . .
C38 C 0.79412(18) 0.51934(17) 0.5794(2) 0.0559(9) Uani 1 1 d . . .
H38A H 0.8136 0.4922 0.6207 0.067 Uiso 1 1 calc R . .
H38B H 0.7468 0.5225 0.5768 0.067 Uiso 1 1 calc R . .
C39 C 0.78431(17) 0.43419(16) 0.4906(2) 0.0492(9) Uani 1 1 d . . .
C40 C 0.79536(18) 0.41603(17) 0.4228(2) 0.0559(9) Uani 1 1 d . . .
H40 H 0.8163 0.4438 0.3960 0.067 Uiso 1 1 calc R . .
C41 C 0.7753(2) 0.35680(19) 0.3954(2) 0.0669(11) Uani 1 1 d . . .
H41 H 0.7825 0.3446 0.3496 0.080 Uiso 1 1 calc R . .
C42 C 0.7450(2) 0.31542(19) 0.4346(2) 0.0675(11) Uani 1 1 d . . .
H42 H 0.7312 0.2754 0.4152 0.081 Uiso 1 1 calc R . .
C43 C 0.73478(17) 0.33309(16) 0.5030(2) 0.0531(9) Uani 1 1 d . . .
C44 C 0.75380(17) 0.39318(16) 0.5317(2) 0.0503(9) Uani 1 1 d . . .
H44 H 0.7463 0.4056 0.5773 0.060 Uiso 1 1 calc R . .
C45 C 0.7040(2) 0.29780(18) 0.6139(2) 0.0632(11) Uani 1 1 d . . .
H45A H 0.6744 0.3331 0.6178 0.076 Uiso 1 1 calc R . .
H45B H 0.7478 0.3080 0.6426 0.076 Uiso 1 1 calc R . .
C46 C 0.67882(17) 0.23697(17) 0.6413(2) 0.0523(9) Uani 1 1 d . . .
C47 C 0.72124(19) 0.1889(2) 0.6730(2) 0.0682(11) Uani 1 1 d . . .
H47 H 0.7669 0.1947 0.6809 0.082 Uiso 1 1 calc R . .
C48 C 0.6958(2) 0.1325(2) 0.6928(2) 0.0710(12) Uani 1 1 d . . .
H48 H 0.7237 0.0992 0.7131 0.085 Uiso 1 1 calc R . .
C49 C 0.6279(2) 0.12633(18) 0.6820(2) 0.0656(11) Uani 1 1 d . . .
H49 H 0.6106 0.0878 0.6944 0.079 Uiso 1 1 calc R . .
C50 C 0.61208(17) 0.22699(16) 0.6346(2) 0.0522(9) Uani 1 1 d . . .
H50 H 0.5832 0.2598 0.6149 0.063 Uiso 1 1 calc R . .
C51 C 1.0325(2) 0.60552(19) 0.5140(2) 0.0643(11) Uani 1 1 d . . .
H51 H 1.0148 0.5690 0.5308 0.077 Uiso 1 1 calc R . .
C52 C 1.0361(2) 0.6085(2) 0.4415(2) 0.0799(13) Uani 1 1 d . . .
H52 H 1.0213 0.5746 0.4098 0.096 Uiso 1 1 calc R . .
C53 C 1.0622(2) 0.6627(2) 0.4164(2) 0.0713(12) Uani 1 1 d . . .
H53 H 1.0650 0.6657 0.3672 0.086 Uiso 1 1 calc R . .
C54 C 1.08404(18) 0.71247(17) 0.46396(19) 0.0526(9) Uani 1 1 d . . .
C55 C 1.07835(18) 0.70484(17) 0.53580(19) 0.0519(9) Uani 1 1 d . . .
H55 H 1.0928 0.7381 0.5685 0.062 Uiso 1 1 calc R . .
C56 C 1.1136(2) 0.77160(17) 0.43952(19) 0.0579(10) Uani 1 1 d . . .
H56A H 1.1612 0.7667 0.4464 0.069 Uiso 1 1 calc R . .
H56B H 1.0953 0.7794 0.3876 0.069 Uiso 1 1 calc R . .
C57 C 1.12241(17) 0.88280(17) 0.47122(19) 0.0498(9) Uani 1 1 d . . .
C58 C 1.15333(19) 0.89794(18) 0.4144(2) 0.0585(10) Uani 1 1 d . . .
H58 H 1.1596 0.8671 0.3805 0.070 Uiso 1 1 calc R . .
C59 C 1.1745(2) 0.9598(2) 0.4093(2) 0.0701(12) Uani 1 1 d . . .
H59 H 1.1958 0.9702 0.3716 0.084 Uiso 1 1 calc R . .
C60 C 1.1653(2) 1.00674(19) 0.4579(2) 0.0652(11) Uani 1 1 d . . .
H60 H 1.1801 1.0483 0.4534 0.078 Uiso 1 1 calc R . .
C61 C 1.13345(18) 0.99057(18) 0.5138(2) 0.0550(9) Uani 1 1 d . . .
C62 C 1.11242(18) 0.92928(18) 0.5209(2) 0.0555(9) Uani 1 1 d . . .
H62 H 1.0915 0.9189 0.5589 0.067 Uiso 1 1 calc R . .
C63 C 1.06112(19) 1.0473(2) 0.5728(2) 0.0689(11) Uani 1 1 d . . .
H63A H 1.0479 1.0100 0.5973 0.083 Uiso 1 1 calc R . .
H63B H 1.0308 1.0518 0.5253 0.083 Uiso 1 1 calc R . .
C64 C 1.05764(17) 1.10572(17) 0.6185(2) 0.0534(9) Uani 1 1 d . . .
C65 C 1.0902(2) 1.1616(2) 0.6093(3) 0.0770(13) Uani 1 1 d . . .
H65 H 1.1175 1.1636 0.5756 0.092 Uiso 1 1 calc R . .
C66 C 1.0817(2) 1.2147(2) 0.6507(3) 0.0831(14) Uani 1 1 d . . .
H66 H 1.1031 1.2530 0.6452 0.100 Uiso 1 1 calc R . .
C67 C 1.04140(19) 1.20984(18) 0.6998(2) 0.0639(11) Uani 1 1 d . . .
H67 H 1.0356 1.2458 0.7272 0.077 Uiso 1 1 calc R . .
C68 C 1.01872(17) 1.10525(17) 0.6700(2) 0.0513(9) Uani 1 1 d . . .
H68 H 0.9973 1.0674 0.6770 0.062 Uiso 1 1 calc R . .
C69 C 1.08993(18) 0.77353(15) 0.70911(19) 0.0433(8) Uani 1 1 d . . .
C70 C 1.12050(15) 0.83908(14) 0.71736(17) 0.0400(7) Uani 1 1 d . . .
C71 C 1.18613(17) 0.84636(17) 0.7109(2) 0.0530(9) Uani 1 1 d . . .
H71 H 1.2105 0.8107 0.7028 0.064 Uiso 1 1 calc R . .
C72 C 1.21514(18) 0.9065(2) 0.7165(2) 0.0638(11) Uani 1 1 d . . .
H72 H 1.2588 0.9111 0.7118 0.077 Uiso 1 1 calc R . .
C73 C 1.1796(2) 0.95942(19) 0.7290(2) 0.0648(11) Uani 1 1 d . . .
H73 H 1.1994 0.9996 0.7332 0.078 Uiso 1 1 calc R . .
C74 C 1.11530(19) 0.95312(16) 0.73542(19) 0.0543(9) Uani 1 1 d . . .
H74 H 1.0916 0.9890 0.7445 0.065 Uiso 1 1 calc R . .
C75 C 1.08514(16) 0.89336(14) 0.72845(17) 0.0409(8) Uani 1 1 d . . .
C76 C 0.91586(17) 0.91762(15) 0.73063(19) 0.0471(8) Uani 1 1 d . . .
C77 C 0.8861(2) 0.85970(17) 0.7073(2) 0.0630(11) Uani 1 1 d . . .
H77 H 0.9096 0.8286 0.6878 0.076 Uiso 1 1 calc R . .
C78 C 0.8218(2) 0.84802(19) 0.7130(3) 0.0804(14) Uani 1 1 d . . .
H78 H 0.8021 0.8089 0.6979 0.097 Uiso 1 1 calc R . .
C79 C 0.7869(2) 0.8941(2) 0.7409(3) 0.0779(13) Uani 1 1 d . . .
H79 H 0.7438 0.8859 0.7457 0.093 Uiso 1 1 calc R . .
C80 C 0.81568(18) 0.95260(18) 0.7620(2) 0.0589(10) Uani 1 1 d . . .
H80 H 0.7912 0.9840 0.7795 0.071 Uiso 1 1 calc R . .
C81 C 0.88064(16) 0.96537(15) 0.75762(18) 0.0449(8) Uani 1 1 d . . .
C82 C 0.91086(19) 1.02918(16) 0.78327(19) 0.0464(8) Uani 1 1 d . . .
N1 N 0.55822(16) -0.33099(14) 0.97500(16) 0.0578(8) Uani 1 1 d . . .
N2 N 0.50604(14) 0.16080(13) 0.78727(15) 0.0481(7) Uani 1 1 d . . .
N3 N 0.48349(14) 0.38807(12) 0.75706(16) 0.0477(7) Uani 1 1 d . . .
N4 N 0.52071(14) 0.43591(13) 0.76959(17) 0.0511(7) Uani 1 1 d . . .
N5 N 0.92456(14) 0.64614(13) 0.62420(16) 0.0521(7) Uani 1 1 d . . .
N6 N 0.58611(14) 0.17299(13) 0.65457(16) 0.0510(7) Uani 1 1 d . . .
N7 N 1.05342(15) 0.65291(14) 0.56185(16) 0.0544(8) Uani 1 1 d . . .
N8 N 1.00996(14) 1.15624(13) 0.71044(16) 0.0506(7) Uani 1 1 d . . .
N9 N 1.01941(14) 0.88427(12) 0.73984(15) 0.0442(7) Uani 1 1 d . . .
N10 N 0.98184(14) 0.93028(13) 0.72013(16) 0.0491(7) Uani 1 1 d . . .
O1 O 0.62730(13) -0.16391(11) 1.06940(13) 0.0584(7) Uani 1 1 d . . .
O2 O 0.57301(14) 0.05455(12) 1.01795(13) 0.0645(7) Uani 1 1 d . . .
O3 O 0.47987(13) 0.28328(11) 0.65627(14) 0.0615(7) Uani 1 1 d U . .
O4 O 0.38718(13) 0.23920(12) 0.66828(17) 0.0736(8) Uani 1 1 d . . .
O5 O 0.61371(12) 0.58790(11) 0.85475(14) 0.0603(7) Uani 1 1 d . . .
O6 O 0.51422(12) 0.54895(11) 0.85029(14) 0.0607(7) Uani 1 1 d . . .
O7 O 0.80636(13) 0.49406(11) 0.51304(14) 0.0626(7) Uani 1 1 d . . .
O8 O 0.70637(13) 0.28714(12) 0.53932(15) 0.0670(7) Uani 1 1 d . . .
O9 O 1.09863(14) 0.82360(12) 0.48238(14) 0.0675(8) Uani 1 1 d . . .
O10 O 1.12586(13) 1.03888(12) 0.56264(16) 0.0709(8) Uani 1 1 d . . .
O11 O 1.03160(12) 0.76688(11) 0.67453(13) 0.0527(6) Uani 1 1 d . . .
O12 O 1.12526(12) 0.72711(11) 0.73598(16) 0.0677(7) Uani 1 1 d U . .
O13 O 0.87372(12) 1.07709(11) 0.77308(14) 0.0581(6) Uani 1 1 d . . .
O14 O 0.97065(13) 1.03222(12) 0.81289(16) 0.0701(8) Uani 1 1 d . . .
O1W O 0.2621(2) 0.2283(2) 0.7059(3) 0.1660(18) Uani 1 1 d . . .
H1WA H 0.2619 0.2183 0.6615 0.199 Uiso 1 1 d R . .
H1WB H 0.2617 0.1963 0.7341 0.199 Uiso 1 1 d R . .
O2W O 0.7487(2) 0.5988(2) 0.8482(3) 0.1638(19) Uani 1 1 d . . .
H2WA H 0.7121 0.5924 0.8610 0.197 Uiso 1 1 d R . .
H2WB H 0.7698 0.5778 0.8850 0.197 Uiso 1 1 d R . .
O3W O 1.0231(8) 1.1550(8) 0.4407(8) 0.135(6) Uani 0.25 1 d P . .
H3WA H 1.0392 1.1765 0.4793 0.162 Uiso 0.25 1 d PR . .
H3WB H 1.0628 1.1464 0.4385 0.162 Uiso 0.25 1 d PR . .
O4W O 0.7379(9) 0.8184(11) 0.4573(17) 0.250(15) Uani 0.25 1 d P . .
H4WA H 0.7416 0.8400 0.4968 0.300 Uiso 0.25 1 d PR . .
H4WB H 0.7092 0.7912 0.4640 0.300 Uiso 0.25 1 d PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.365(2) 2_646 ?
Cd1 N6 2.379(3) . ?
Cd1 O4 2.379(3) . ?
Cd1 N1 2.384(3) 2_656 ?
Cd1 N2 2.386(3) . ?
Cd1 O6 2.451(2) 2_646 ?
Cd1 O3 2.477(2) . ?
Cd1 C32 2.738(3) 2_646 ?
Cd2 O13 2.343(2) 2_746 ?
Cd2 N7 2.363(3) . ?
Cd2 N8 2.396(3) 2_746 ?
Cd2 O12 2.415(2) . ?
Cd2 N5 2.418(3) . ?
Cd2 O11 2.449(2) . ?
Cd2 O14 2.478(3) 2_746 ?
Cd2 C82 2.739(3) 2_746 ?
C1 N1 1.336(5) . ?
C1 C2 1.360(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 C6 1.499(5) . ?
C5 N1 1.331(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.425(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.374(5) . ?
C7 O1 1.374(4) . ?
C7 C12 1.391(5) . ?
C8 C9 1.378(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9300 . ?
C11 O2 1.371(4) . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C13 O2 1.419(4) . ?
C13 C14 1.494(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.375(5) . ?
C14 C18 1.391(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(5) . ?
C16 H16 0.9300 . ?
C17 N2 1.335(4) . ?
C17 H17 0.9300 . ?
C18 N2 1.335(4) . ?
C18 H18 0.9300 . ?
C19 O3 1.240(4) . ?
C19 O4 1.244(4) . ?
C19 C20 1.505(4) . ?
C20 C21 1.383(5) . ?
C20 C25 1.383(4) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 N3 1.428(4) . ?
C26 C27 1.383(5) . ?
C26 C31 1.386(5) . ?
C26 N4 1.432(4) . ?
C27 C28 1.368(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.498(5) . ?
C32 O5 1.245(4) . ?
C32 O6 1.253(4) . ?
C32 Cd1 2.738(3) 2_656 ?
C33 N5 1.323(4) . ?
C33 C34 1.373(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(5) . ?
C36 C38 1.493(5) . ?
C37 N5 1.333(4) . ?
C37 H37 0.9300 . ?
C38 O7 1.413(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O7 1.366(4) . ?
C39 C40 1.380(5) . ?
C39 C44 1.388(4) . ?
C40 C41 1.368(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9300 . ?
C43 O8 1.376(4) . ?
C43 C44 1.388(5) . ?
C44 H44 0.9300 . ?
C45 O8 1.415(4) . ?
C45 C46 1.504(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C50 1.373(5) . ?
C46 C47 1.378(5) . ?
C47 C48 1.374(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.380(5) . ?
C48 H48 0.9300 . ?
C49 N6 1.329(4) . ?
C49 H49 0.9300 . ?
C50 N6 1.336(4) . ?
C50 H50 0.9300 . ?
C51 N7 1.339(4) . ?
C51 C52 1.365(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.379(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.374(5) . ?
C54 C56 1.492(5) . ?
C55 N7 1.336(4) . ?
C55 H55 0.9300 . ?
C56 O9 1.420(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O9 1.364(4) . ?
C57 C58 1.384(5) . ?
C57 C62 1.385(5) . ?
C58 C59 1.374(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.386(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.368(5) . ?
C61 O10 1.389(4) . ?
C62 H62 0.9300 . ?
C63 O10 1.402(4) . ?
C63 C64 1.498(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C68 1.375(5) . ?
C64 C65 1.377(5) . ?
C65 C66 1.383(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.366(5) . ?
C66 H66 0.9300 . ?
C67 N8 1.331(4) . ?
C67 H67 0.9300 . ?
C68 N8 1.339(4) . ?
C68 H68 0.9300 . ?
C69 O11 1.245(4) . ?
C69 O12 1.251(4) . ?
C69 C70 1.503(4) . ?
C70 C75 1.388(4) . ?
C70 C71 1.395(5) . ?
C71 C72 1.387(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.375(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.365(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.389(4) . ?
C74 H74 0.9300 . ?
C75 N9 1.432(4) . ?
C76 C77 1.384(5) . ?
C76 C81 1.391(4) . ?
C76 N10 1.442(4) . ?
C77 C78 1.376(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.372(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.378(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.388(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.506(4) . ?
C82 O14 1.241(4) . ?
C82 O13 1.251(4) . ?
C82 Cd2 2.739(3) 2_756 ?
N1 Cd1 2.384(3) 2_646 ?
N3 N4 1.252(4) . ?
N8 Cd2 2.396(3) 2_756 ?
N9 N10 1.240(4) . ?
O5 Cd1 2.365(2) 2_656 ?
O6 Cd1 2.450(2) 2_656 ?
O13 Cd2 2.343(2) 2_756 ?
O14 Cd2 2.478(3) 2_756 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8501 . ?

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
O5 Cd1 N6 140.45(9) 2_646 . ?
O5 Cd1 O4 84.52(9) 2_646 . ?
N6 Cd1 O4 135.01(9) . . ?
O5 Cd1 N1 84.95(10) 2_646 2_656 ?
N6 Cd1 N1 91.27(11) . 2_656 ?
O4 Cd1 N1 92.34(11) . 2_656 ?
O5 Cd1 N2 96.63(9) 2_646 . ?
N6 Cd1 N2 86.42(10) . . ?
O4 Cd1 N2 89.53(10) . . ?
N1 Cd1 N2 177.66(10) 2_656 . ?
O5 Cd1 O6 54.22(8) 2_646 2_646 ?
N6 Cd1 O6 86.46(9) . 2_646 ?
O4 Cd1 O6 138.38(9) . 2_646 ?
N1 Cd1 O6 89.47(9) 2_656 2_646 ?
N2 Cd1 O6 90.07(9) . 2_646 ?
O5 Cd1 O3 136.93(9) 2_646 . ?
N6 Cd1 O3 82.04(9) . . ?
O4 Cd1 O3 53.30(9) . . ?
N1 Cd1 O3 88.18(9) 2_656 . ?
N2 Cd1 O3 91.82(9) . . ?
O6 Cd1 O3 168.21(9) 2_646 . ?
O5 Cd1 C32 27.00(9) 2_646 2_646 ?
N6 Cd1 C32 113.55(11) . 2_646 ?
O4 Cd1 C32 111.43(11) . 2_646 ?
N1 Cd1 C32 86.32(10) 2_656 2_646 ?
N2 Cd1 C32 94.30(10) . 2_646 ?
O6 Cd1 C32 27.23(9) 2_646 2_646 ?
O3 Cd1 C32 163.55(10) . 2_646 ?
O13 Cd2 N7 95.77(10) 2_746 . ?
O13 Cd2 N8 101.30(9) 2_746 2_746 ?
N7 Cd2 N8 160.73(10) . 2_746 ?
O13 Cd2 O12 82.57(9) 2_746 . ?
N7 Cd2 O12 97.98(10) . . ?
N8 Cd2 O12 93.07(10) 2_746 . ?
O13 Cd2 N5 137.23(9) 2_746 . ?
N7 Cd2 N5 81.69(11) . . ?
N8 Cd2 N5 79.72(10) 2_746 . ?
O12 Cd2 N5 140.18(9) . . ?
O13 Cd2 O11 135.53(8) 2_746 . ?
N7 Cd2 O11 85.45(9) . . ?
N8 Cd2 O11 88.56(9) 2_746 . ?
O12 Cd2 O11 53.44(8) . . ?
N5 Cd2 O11 87.05(9) . . ?
O13 Cd2 O14 53.96(8) 2_746 2_746 ?
N7 Cd2 O14 93.92(10) . 2_746 ?
N8 Cd2 O14 88.99(9) 2_746 2_746 ?
O12 Cd2 O14 135.89(9) . 2_746 ?
N5 Cd2 O14 83.49(9) . 2_746 ?
O11 Cd2 O14 170.51(8) . 2_746 ?
O13 Cd2 C82 27.09(9) 2_746 2_746 ?
N7 Cd2 C82 96.69(10) . 2_746 ?
N8 Cd2 C82 94.50(9) 2_746 2_746 ?
O12 Cd2 C82 109.18(10) . 2_746 ?
N5 Cd2 C82 110.40(11) . 2_746 ?
O11 Cd2 C82 162.55(10) . 2_746 ?
O14 Cd2 C82 26.92(9) 2_746 2_746 ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C6 122.8(3) . . ?
C3 C4 C6 120.3(3) . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
O1 C6 C4 108.4(3) . . ?
O1 C6 H6A 110.0 . . ?
C4 C6 H6A 110.0 . . ?
O1 C6 H6B 110.0 . . ?
C4 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 O1 124.4(3) . . ?
C8 C7 C12 121.3(3) . . ?
O1 C7 C12 114.3(3) . . ?
C7 C8 C9 118.0(3) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
O2 C11 C12 124.1(3) . . ?
O2 C11 C10 115.4(3) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
O2 C13 C14 108.5(3) . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C18 117.2(3) . . ?
C15 C14 C13 122.5(3) . . ?
C18 C14 C13 120.2(3) . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N2 C17 C16 123.1(3) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C14 123.9(3) . . ?
N2 C18 H18 118.1 . . ?
C14 C18 H18 118.1 . . ?
O3 C19 O4 122.7(3) . . ?
O3 C19 C20 119.3(3) . . ?
O4 C19 C20 118.0(3) . . ?
C21 C20 C25 118.6(3) . . ?
C21 C20 C19 119.6(3) . . ?
C25 C20 C19 121.8(3) . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.6(3) . . ?
C20 C25 N3 118.3(3) . . ?
C24 C25 N3 120.5(3) . . ?
C27 C26 C31 120.5(4) . . ?
C27 C26 N4 122.4(4) . . ?
C31 C26 N4 117.1(3) . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 118.4(3) . . ?
C30 C31 C32 119.6(3) . . ?
C26 C31 C32 122.1(3) . . ?
O5 C32 O6 123.0(3) . . ?
O5 C32 C31 117.4(3) . . ?
O6 C32 C31 119.5(3) . . ?
O5 C32 Cd1 59.55(17) . 2_656 ?
O6 C32 Cd1 63.48(18) . 2_656 ?
C31 C32 Cd1 175.4(3) . 2_656 ?
N5 C33 C34 122.4(4) . . ?
N5 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 119.0(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 116.9(3) . . ?
C37 C36 C38 120.4(3) . . ?
C35 C36 C38 122.6(3) . . ?
N5 C37 C36 124.4(3) . . ?
N5 C37 H37 117.8 . . ?
C36 C37 H37 117.8 . . ?
O7 C38 C36 106.2(3) . . ?
O7 C38 H38A 110.5 . . ?
C36 C38 H38A 110.5 . . ?
O7 C38 H38B 110.5 . . ?
C36 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
O7 C39 C40 114.9(3) . . ?
O7 C39 C44 123.9(3) . . ?
C40 C39 C44 121.2(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
O8 C43 C42 115.5(3) . . ?
O8 C43 C44 123.9(3) . . ?
C42 C43 C44 120.6(3) . . ?
C39 C44 C43 118.1(3) . . ?
C39 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
O8 C45 C46 106.7(3) . . ?
O8 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O8 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C50 C46 C47 117.5(3) . . ?
C50 C46 C45 120.7(3) . . ?
C47 C46 C45 121.7(3) . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 118.5(4) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
N6 C49 C48 122.9(4) . . ?
N6 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
N6 C50 C46 123.9(3) . . ?
N6 C50 H50 118.0 . . ?
C46 C50 H50 118.0 . . ?
N7 C51 C52 122.9(4) . . ?
N7 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C53 118.7(4) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 116.8(4) . . ?
C55 C54 C56 121.2(3) . . ?
C53 C54 C56 121.9(3) . . ?
N7 C55 C54 124.5(3) . . ?
N7 C55 H55 117.7 . . ?
C54 C55 H55 117.7 . . ?
O9 C56 C54 108.1(3) . . ?
O9 C56 H56A 110.1 . . ?
C54 C56 H56A 110.1 . . ?
O9 C56 H56B 110.1 . . ?
C54 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O9 C57 C58 124.4(3) . . ?
O9 C57 C62 115.1(3) . . ?
C58 C57 C62 120.5(3) . . ?
C59 C58 C57 118.3(4) . . ?
C59 C58 H58 120.9 . . ?
C57 C58 H58 120.9 . . ?
C60 C59 C58 122.4(4) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C59 C60 C61 118.2(4) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C62 C61 C60 120.8(3) . . ?
C62 C61 O10 122.3(3) . . ?
C60 C61 O10 116.8(3) . . ?
C61 C62 C57 119.8(3) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
O10 C63 C64 110.0(3) . . ?
O10 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
O10 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C68 C64 C65 117.9(3) . . ?
C68 C64 C63 119.7(3) . . ?
C65 C64 C63 122.4(4) . . ?
C64 C65 C66 119.2(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C67 C66 C65 118.7(4) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
N8 C67 C66 123.3(4) . . ?
N8 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
N8 C68 C64 123.7(3) . . ?
N8 C68 H68 118.2 . . ?
C64 C68 H68 118.2 . . ?
O11 C69 O12 122.4(3) . . ?
O11 C69 C70 119.6(3) . . ?
O12 C69 C70 118.0(3) . . ?
C75 C70 C71 118.4(3) . . ?
C75 C70 C69 122.5(3) . . ?
C71 C70 C69 119.0(3) . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 120.2(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C70 C75 C74 120.6(3) . . ?
C70 C75 N9 117.4(3) . . ?
C74 C75 N9 121.7(3) . . ?
C77 C76 C81 120.6(3) . . ?
C77 C76 N10 119.1(3) . . ?
C81 C76 N10 120.0(3) . . ?
C78 C77 C76 120.1(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.0(4) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 121.1(4) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C76 118.1(3) . . ?
C80 C81 C82 119.5(3) . . ?
C76 C81 C82 122.4(3) . . ?
O14 C82 O13 123.1(3) . . ?
O14 C82 C81 119.4(3) . . ?
O13 C82 C81 117.5(3) . . ?
O14 C82 Cd2 64.72(18) . 2_756 ?
O13 C82 Cd2 58.54(17) . 2_756 ?
C81 C82 Cd2 173.7(3) . 2_756 ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Cd1 120.6(2) . 2_646 ?
C1 N1 Cd1 121.2(3) . 2_646 ?
C18 N2 C17 117.2(3) . . ?
C18 N2 Cd1 125.0(2) . . ?
C17 N2 Cd1 117.5(2) . . ?
N4 N3 C25 112.7(3) . . ?
N3 N4 C26 112.9(3) . . ?
C33 N5 C37 117.8(3) . . ?
C33 N5 Cd2 122.1(2) . . ?
C37 N5 Cd2 120.1(2) . . ?
C49 N6 C50 117.4(3) . . ?
C49 N6 Cd1 120.6(2) . . ?
C50 N6 Cd1 121.5(2) . . ?
C55 N7 C51 117.0(3) . . ?
C55 N7 Cd2 120.2(2) . . ?
C51 N7 Cd2 122.6(3) . . ?
C67 N8 C68 117.2(3) . . ?
C67 N8 Cd2 118.4(2) . 2_756 ?
C68 N8 Cd2 123.3(2) . 2_756 ?
N10 N9 C75 114.0(3) . . ?
N9 N10 C76 111.5(3) . . ?
C7 O1 C6 117.4(3) . . ?
C11 O2 C13 118.1(3) . . ?
C19 O3 Cd1 89.7(2) . . ?
C19 O4 Cd1 94.2(2) . . ?
C32 O5 Cd1 93.4(2) . 2_656 ?
C32 O6 Cd1 89.3(2) . 2_656 ?
C39 O7 C38 119.9(3) . . ?
C43 O8 C45 118.6(3) . . ?
C57 O9 C56 118.7(3) . . ?
C61 O10 C63 115.2(3) . . ?
C69 O11 Cd2 91.3(2) . . ?
C69 O12 Cd2 92.7(2) . . ?
C82 O13 Cd2 94.4(2) . 2_756 ?
C82 O14 Cd2 88.4(2) . 2_756 ?
H1WA O1W H1WB 113.9 . . ?
H2WA O2W H2WB 91.5 . . ?
H3WA O3W H3WB 87.0 . . ?
H4WA O4W H4WB 99.5 . . ?

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 0.3(8) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C3 C4 C6 176.6(4) . . . . ?
C3 C4 C5 N1 0.1(6) . . . . ?
C6 C4 C5 N1 -177.0(4) . . . . ?
C5 C4 C6 O1 4.8(5) . . . . ?
C3 C4 C6 O1 -172.3(4) . . . . ?
O1 C7 C8 C9 -177.0(3) . . . . ?
C12 C7 C8 C9 2.8(5) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 O2 178.9(3) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
O2 C11 C12 C7 -177.3(3) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C8 C7 C12 C11 -2.2(5) . . . . ?
O1 C7 C12 C11 177.6(3) . . . . ?
O2 C13 C14 C15 18.1(5) . . . . ?
O2 C13 C14 C18 -163.7(3) . . . . ?
C18 C14 C15 C16 -1.3(6) . . . . ?
C13 C14 C15 C16 177.0(4) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 N2 1.3(6) . . . . ?
C15 C14 C18 N2 2.2(5) . . . . ?
C13 C14 C18 N2 -176.1(3) . . . . ?
O3 C19 C20 C21 132.6(4) . . . . ?
O4 C19 C20 C21 -46.7(5) . . . . ?
O3 C19 C20 C25 -46.7(5) . . . . ?
O4 C19 C20 C25 134.1(4) . . . . ?
C25 C20 C21 C22 0.2(5) . . . . ?
C19 C20 C21 C22 -179.0(3) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C21 C20 C25 C24 1.9(5) . . . . ?
C19 C20 C25 C24 -178.9(3) . . . . ?
C21 C20 C25 N3 173.5(3) . . . . ?
C19 C20 C25 N3 -7.2(5) . . . . ?
C23 C24 C25 C20 -2.7(5) . . . . ?
C23 C24 C25 N3 -174.2(3) . . . . ?
C31 C26 C27 C28 3.5(8) . . . . ?
N4 C26 C27 C28 -178.2(5) . . . . ?
C26 C27 C28 C29 -2.0(10) . . . . ?
C27 C28 C29 C30 -0.6(11) . . . . ?
C28 C29 C30 C31 1.8(9) . . . . ?
C29 C30 C31 C26 -0.3(7) . . . . ?
C29 C30 C31 C32 179.1(5) . . . . ?
C27 C26 C31 C30 -2.3(6) . . . . ?
N4 C26 C31 C30 179.3(3) . . . . ?
C27 C26 C31 C32 178.3(4) . . . . ?
N4 C26 C31 C32 -0.1(5) . . . . ?
C30 C31 C32 O5 46.9(5) . . . . ?
C26 C31 C32 O5 -133.7(4) . . . . ?
C30 C31 C32 O6 -131.4(4) . . . . ?
C26 C31 C32 O6 48.0(5) . . . . ?
C30 C31 C32 Cd1 -1(4) . . . 2_656 ?
C26 C31 C32 Cd1 178(100) . . . 2_656 ?
N5 C33 C34 C35 -1.9(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C37 1.7(6) . . . . ?
C34 C35 C36 C38 -174.7(4) . . . . ?
C35 C36 C37 N5 -1.3(6) . . . . ?
C38 C36 C37 N5 175.2(3) . . . . ?
C37 C36 C38 O7 -83.9(4) . . . . ?
C35 C36 C38 O7 92.3(4) . . . . ?
O7 C39 C40 C41 179.8(3) . . . . ?
C44 C39 C40 C41 0.6(6) . . . . ?
C39 C40 C41 C42 -0.4(6) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C42 C43 O8 -177.4(4) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
O7 C39 C44 C43 -178.9(3) . . . . ?
C40 C39 C44 C43 0.2(5) . . . . ?
O8 C43 C44 C39 177.5(3) . . . . ?
C42 C43 C44 C39 -1.2(5) . . . . ?
O8 C45 C46 C50 -89.1(4) . . . . ?
O8 C45 C46 C47 89.9(4) . . . . ?
C50 C46 C47 C48 3.3(6) . . . . ?
C45 C46 C47 C48 -175.7(4) . . . . ?
C46 C47 C48 C49 -1.7(6) . . . . ?
C47 C48 C49 N6 -1.3(7) . . . . ?
C47 C46 C50 N6 -2.3(6) . . . . ?
C45 C46 C50 N6 176.8(3) . . . . ?
N7 C51 C52 C53 -0.2(7) . . . . ?
C51 C52 C53 C54 0.1(7) . . . . ?
C52 C53 C54 C55 0.0(6) . . . . ?
C52 C53 C54 C56 179.0(4) . . . . ?
C53 C54 C55 N7 0.1(6) . . . . ?
C56 C54 C55 N7 -178.9(3) . . . . ?
C55 C54 C56 O9 -31.8(5) . . . . ?
C53 C54 C56 O9 149.2(4) . . . . ?
O9 C57 C58 C59 179.5(4) . . . . ?
C62 C57 C58 C59 0.9(6) . . . . ?
C57 C58 C59 C60 -0.8(6) . . . . ?
C58 C59 C60 C61 0.0(6) . . . . ?
C59 C60 C61 C62 0.7(6) . . . . ?
C59 C60 C61 O10 179.0(4) . . . . ?
C60 C61 C62 C57 -0.6(6) . . . . ?
O10 C61 C62 C57 -178.8(3) . . . . ?
O9 C57 C62 C61 -178.9(3) . . . . ?
C58 C57 C62 C61 -0.2(6) . . . . ?
O10 C63 C64 C68 -141.8(4) . . . . ?
O10 C63 C64 C65 40.8(6) . . . . ?
C68 C64 C65 C66 -1.0(6) . . . . ?
C63 C64 C65 C66 176.4(4) . . . . ?
C64 C65 C66 C67 0.3(7) . . . . ?
C65 C66 C67 N8 0.5(7) . . . . ?
C65 C64 C68 N8 1.1(6) . . . . ?
C63 C64 C68 N8 -176.4(3) . . . . ?
O11 C69 C70 C75 37.9(5) . . . . ?
O12 C69 C70 C75 -144.0(3) . . . . ?
O11 C69 C70 C71 -139.5(3) . . . . ?
O12 C69 C70 C71 38.6(5) . . . . ?
C75 C70 C71 C72 0.9(5) . . . . ?
C69 C70 C71 C72 178.5(3) . . . . ?
C70 C71 C72 C73 0.5(6) . . . . ?
C71 C72 C73 C74 -0.5(6) . . . . ?
C72 C73 C74 C75 -0.8(6) . . . . ?
C71 C70 C75 C74 -2.2(5) . . . . ?
C69 C70 C75 C74 -179.7(3) . . . . ?
C71 C70 C75 N9 -175.9(3) . . . . ?
C69 C70 C75 N9 6.6(5) . . . . ?
C73 C74 C75 C70 2.1(5) . . . . ?
C73 C74 C75 N9 175.6(3) . . . . ?
C81 C76 C77 C78 -2.2(6) . . . . ?
N10 C76 C77 C78 -176.3(4) . . . . ?
C76 C77 C78 C79 0.8(7) . . . . ?
C77 C78 C79 C80 1.3(7) . . . . ?
C78 C79 C80 C81 -2.0(7) . . . . ?
C79 C80 C81 C76 0.6(6) . . . . ?
C79 C80 C81 C82 -178.2(4) . . . . ?
C77 C76 C81 C80 1.5(5) . . . . ?
N10 C76 C81 C80 175.6(3) . . . . ?
C77 C76 C81 C82 -179.7(3) . . . . ?
N10 C76 C81 C82 -5.6(5) . . . . ?
C80 C81 C82 O14 145.5(4) . . . . ?
C76 C81 C82 O14 -33.3(5) . . . . ?
C80 C81 C82 O13 -34.8(5) . . . . ?
C76 C81 C82 O13 146.4(3) . . . . ?
C80 C81 C82 Cd2 -85(2) . . . 2_756 ?
C76 C81 C82 Cd2 97(2) . . . 2_756 ?
C4 C5 N1 C1 0.7(6) . . . . ?
C4 C5 N1 Cd1 -170.3(3) . . . 2_646 ?
C2 C1 N1 C5 -1.1(7) . . . . ?
C2 C1 N1 Cd1 169.9(4) . . . 2_646 ?
C14 C18 N2 C17 -1.3(5) . . . . ?
C14 C18 N2 Cd1 172.7(2) . . . . ?
C16 C17 N2 C18 -0.5(6) . . . . ?
C16 C17 N2 Cd1 -174.9(3) . . . . ?
O5 Cd1 N2 C18 50.2(3) 2_646 . . . ?
N6 Cd1 N2 C18 -90.2(3) . . . . ?
O4 Cd1 N2 C18 134.7(3) . . . . ?
N1 Cd1 N2 C18 -82(2) 2_656 . . . ?
O6 Cd1 N2 C18 -3.7(3) 2_646 . . . ?
O3 Cd1 N2 C18 -172.1(3) . . . . ?
C32 Cd1 N2 C18 23.2(3) 2_646 . . . ?
O5 Cd1 N2 C17 -135.7(3) 2_646 . . . ?
N6 Cd1 N2 C17 83.9(3) . . . . ?
O4 Cd1 N2 C17 -51.3(3) . . . . ?
N1 Cd1 N2 C17 92(2) 2_656 . . . ?
O6 Cd1 N2 C17 170.3(3) 2_646 . . . ?
O3 Cd1 N2 C17 1.9(3) . . . . ?
C32 Cd1 N2 C17 -162.8(3) 2_646 . . . ?
C20 C25 N3 N4 152.6(3) . . . . ?
C24 C25 N3 N4 -35.8(4) . . . . ?
C25 N3 N4 C26 173.5(3) . . . . ?
C27 C26 N4 N3 32.0(5) . . . . ?
C31 C26 N4 N3 -149.7(3) . . . . ?
C34 C33 N5 C37 2.3(6) . . . . ?
C34 C33 N5 Cd2 -175.7(3) . . . . ?
C36 C37 N5 C33 -0.7(6) . . . . ?
C36 C37 N5 Cd2 177.4(3) . . . . ?
O13 Cd2 N5 C33 -169.0(3) 2_746 . . . ?
N7 Cd2 N5 C33 -79.5(3) . . . . ?
N8 Cd2 N5 C33 95.4(3) 2_746 . . . ?
O12 Cd2 N5 C33 13.0(4) . . . . ?
O11 Cd2 N5 C33 6.3(3) . . . . ?
O14 Cd2 N5 C33 -174.5(3) 2_746 . . . ?
C82 Cd2 N5 C33 -173.6(3) 2_746 . . . ?
O13 Cd2 N5 C37 13.0(3) 2_746 . . . ?
N7 Cd2 N5 C37 102.5(3) . . . . ?
N8 Cd2 N5 C37 -82.6(3) 2_746 . . . ?
O12 Cd2 N5 C37 -165.0(2) . . . . ?
O11 Cd2 N5 C37 -171.7(3) . . . . ?
O14 Cd2 N5 C37 7.5(3) 2_746 . . . ?
C82 Cd2 N5 C37 8.4(3) 2_746 . . . ?
C48 C49 N6 C50 2.4(6) . . . . ?
C48 C49 N6 Cd1 -169.7(3) . . . . ?
C46 C50 N6 C49 -0.6(5) . . . . ?
C46 C50 N6 Cd1 171.5(3) . . . . ?
O5 Cd1 N6 C49 -34.8(4) 2_646 . . . ?
O4 Cd1 N6 C49 147.0(3) . . . . ?
N1 Cd1 N6 C49 -118.4(3) 2_656 . . . ?
N2 Cd1 N6 C49 61.3(3) . . . . ?
O6 Cd1 N6 C49 -29.0(3) 2_646 . . . ?
O3 Cd1 N6 C49 153.6(3) . . . . ?
C32 Cd1 N6 C49 -31.9(3) 2_646 . . . ?
O5 Cd1 N6 C50 153.4(2) 2_646 . . . ?
O4 Cd1 N6 C50 -24.8(3) . . . . ?
N1 Cd1 N6 C50 69.8(3) 2_656 . . . ?
N2 Cd1 N6 C50 -110.5(3) . . . . ?
O6 Cd1 N6 C50 159.2(3) 2_646 . . . ?
O3 Cd1 N6 C50 -18.2(3) . . . . ?
C32 Cd1 N6 C50 156.3(3) 2_646 . . . ?
C54 C55 N7 C51 -0.2(5) . . . . ?
C54 C55 N7 Cd2 -175.9(3) . . . . ?
C52 C51 N7 C55 0.3(6) . . . . ?
C52 C51 N7 Cd2 175.8(3) . . . . ?
O13 Cd2 N7 C55 -108.7(3) 2_746 . . . ?
N8 Cd2 N7 C55 98.9(4) 2_746 . . . ?
O12 Cd2 N7 C55 -25.4(3) . . . . ?
N5 Cd2 N7 C55 114.3(3) . . . . ?
O11 Cd2 N7 C55 26.6(3) . . . . ?
O14 Cd2 N7 C55 -162.9(3) 2_746 . . . ?
C82 Cd2 N7 C55 -136.0(3) 2_746 . . . ?
O13 Cd2 N7 C51 75.9(3) 2_746 . . . ?
N8 Cd2 N7 C51 -76.4(4) 2_746 . . . ?
O12 Cd2 N7 C51 159.2(3) . . . . ?
N5 Cd2 N7 C51 -61.1(3) . . . . ?
O11 Cd2 N7 C51 -148.7(3) . . . . ?
O14 Cd2 N7 C51 21.8(3) 2_746 . . . ?
C82 Cd2 N7 C51 48.7(3) 2_746 . . . ?
C66 C67 N8 C68 -0.5(6) . . . . ?
C66 C67 N8 Cd2 167.8(4) . . . 2_756 ?
C64 C68 N8 C67 -0.4(5) . . . . ?
C64 C68 N8 Cd2 -168.0(3) . . . 2_756 ?
C70 C75 N9 N10 -152.3(3) . . . . ?
C74 C75 N9 N10 34.0(4) . . . . ?
C75 N9 N10 C76 178.1(3) . . . . ?
C77 C76 N10 N9 -46.7(4) . . . . ?
C81 C76 N10 N9 139.1(3) . . . . ?
C8 C7 O1 C6 11.7(5) . . . . ?
C12 C7 O1 C6 -168.2(3) . . . . ?
C4 C6 O1 C7 159.0(3) . . . . ?
C12 C11 O2 C13 -16.8(5) . . . . ?
C10 C11 O2 C13 165.5(3) . . . . ?
C14 C13 O2 C11 -170.6(3) . . . . ?
O4 C19 O3 Cd1 1.6(4) . . . . ?
C20 C19 O3 Cd1 -177.6(3) . . . . ?
O5 Cd1 O3 C19 12.8(3) 2_646 . . . ?
N6 Cd1 O3 C19 -175.1(2) . . . . ?
O4 Cd1 O3 C19 -0.9(2) . . . . ?
N1 Cd1 O3 C19 93.4(2) 2_656 . . . ?
N2 Cd1 O3 C19 -88.9(2) . . . . ?
O6 Cd1 O3 C19 172.0(4) 2_646 . . . ?
C32 Cd1 O3 C19 22.9(4) 2_646 . . . ?
O3 C19 O4 Cd1 -1.7(4) . . . . ?
C20 C19 O4 Cd1 177.6(3) . . . . ?
O5 Cd1 O4 C19 -169.8(2) 2_646 . . . ?
N6 Cd1 O4 C19 9.0(3) . . . . ?
N1 Cd1 O4 C19 -85.1(2) 2_656 . . . ?
N2 Cd1 O4 C19 93.5(2) . . . . ?
O6 Cd1 O4 C19 -176.94(19) 2_646 . . . ?
O3 Cd1 O4 C19 0.9(2) . . . . ?
C32 Cd1 O4 C19 -172.1(2) 2_646 . . . ?
O6 C32 O5 Cd1 2.2(4) . . . 2_656 ?
C31 C32 O5 Cd1 -176.0(3) . . . 2_656 ?
O5 C32 O6 Cd1 -2.2(4) . . . 2_656 ?
C31 C32 O6 Cd1 176.1(3) . . . 2_656 ?
C40 C39 O7 C38 176.1(3) . . . . ?
C44 C39 O7 C38 -4.8(5) . . . . ?
C36 C38 O7 C39 179.1(3) . . . . ?
C42 C43 O8 C45 170.2(4) . . . . ?
C44 C43 O8 C45 -8.6(5) . . . . ?
C46 C45 O8 C43 -172.9(3) . . . . ?
C58 C57 O9 C56 8.6(5) . . . . ?
C62 C57 O9 C56 -172.7(3) . . . . ?
C54 C56 O9 C57 178.1(3) . . . . ?
C62 C61 O10 C63 -53.5(5) . . . . ?
C60 C61 O10 C63 128.3(4) . . . . ?
C64 C63 O10 C61 -172.6(3) . . . . ?
O12 C69 O11 Cd2 -3.5(3) . . . . ?
C70 C69 O11 Cd2 174.5(3) . . . . ?
O13 Cd2 O11 C69 -7.9(2) 2_746 . . . ?
N7 Cd2 O11 C69 -101.5(2) . . . . ?
N8 Cd2 O11 C69 96.8(2) 2_746 . . . ?
O12 Cd2 O11 C69 1.89(19) . . . . ?
N5 Cd2 O11 C69 176.6(2) . . . . ?
O14 Cd2 O11 C69 171.9(5) 2_746 . . . ?
C82 Cd2 O11 C69 -3.7(4) 2_746 . . . ?
O11 C69 O12 Cd2 3.5(3) . . . . ?
C70 C69 O12 Cd2 -174.5(2) . . . . ?
O13 Cd2 O12 C69 171.2(2) 2_746 . . . ?
N7 Cd2 O12 C69 76.4(2) . . . . ?
N8 Cd2 O12 C69 -87.8(2) 2_746 . . . ?
N5 Cd2 O12 C69 -10.2(3) . . . . ?
O11 Cd2 O12 C69 -1.88(18) . . . . ?
O14 Cd2 O12 C69 -179.53(19) 2_746 . . . ?
C82 Cd2 O12 C69 176.3(2) 2_746 . . . ?
O14 C82 O13 Cd2 5.3(4) . . . 2_756 ?
C81 C82 O13 Cd2 -174.4(2) . . . 2_756 ?
O13 C82 O14 Cd2 -5.0(4) . . . 2_756 ?
C81 C82 O14 Cd2 174.7(3) . . . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O5 0.85 2.01 2.826(5) 159.8 .
C5 H5 O1 0.93 2.33 2.704(4) 103.5 .
C15 H15 O2 0.93 2.40 2.720(5) 100.2 .
C50 H50 O3 0.93 2.47 3.079(4) 123.2 .
C55 H55 O9 0.93 2.42 2.739(4) 100.0 .
O1W H1WA O2W 0.85 2.51 2.879(6) 107.3 2_646
O1W H1WA O2W 0.85 2.51 2.879(6) 107.3 2_646
O2W H2WB O10 0.85 2.31 3.030(5) 142.2 2_746
C37 H37 O14 0.93 2.38 3.104(4) 134.2 2_746
C47 H47 O12 0.93 2.51 3.352(5) 150.0 2_746
C53 H53 N9 0.93 2.57 3.355(5) 142.1 4_575
C67 H67 O11 0.93 2.56 3.266(5) 133.1 2_756

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 992499'
#######################################################################
#
#                 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         'C50 H40 Cd N6 O8, C0.50 O0.50, C0.50 O0.50'
_chemical_formula_sum            'C51 H40 Cd N6 O9'
_chemical_formula_weight         993.29

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.809(2)
_cell_length_b                   15.607(3)
_cell_length_c                   16.604(3)
_cell_angle_alpha                81.76(3)
_cell_angle_beta                 88.16(3)
_cell_angle_gamma                72.57(3)
_cell_volume                     2400.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8398
_exptl_absorpt_correction_T_max  0.8604
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16512
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8396
_reflns_number_gt                7720
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0629P)²+1.7225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8396
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.36478(2) 0.678394(12) 0.678366(11) 0.03408(9) Uani 1 1 d . . .
C1 C 0.4449(3) 0.5253(2) 0.79170(16) 0.0383(6) Uani 1 1 d . . .
C2 C 0.4859(3) 0.4344(2) 0.84500(17) 0.0386(6) Uani 1 1 d . . .
C3 C 0.5088(4) 0.3569(2) 0.8077(2) 0.0518(8) Uani 1 1 d . . .
H3 H 0.4913 0.3627 0.7522 0.062 Uiso 1 1 calc R . .
C4 C 0.5571(4) 0.2718(2) 0.8520(2) 0.0584(9) Uani 1 1 d . . .
H4 H 0.5732 0.2205 0.8263 0.070 Uiso 1 1 calc R . .
C5 C 0.5814(4) 0.2627(2) 0.9346(2) 0.0530(8) Uani 1 1 d . . .
H5 H 0.6141 0.2051 0.9643 0.064 Uiso 1 1 calc R . .
C6 C 0.5579(3) 0.3373(2) 0.97287(19) 0.0442(7) Uani 1 1 d . . .
H6 H 0.5737 0.3305 1.0287 0.053 Uiso 1 1 calc R . .
C7 C 0.5103(3) 0.42411(19) 0.92847(17) 0.0361(6) Uani 1 1 d . . .
C8 C 0.1358(3) 0.76979(18) 0.57068(17) 0.0396(6) Uani 1 1 d . . .
C9 C -0.0005(3) 0.81056(17) 0.52155(16) 0.0344(6) Uani 1 1 d . . .
C10 C -0.0748(4) 0.7534(2) 0.5007(2) 0.0470(7) Uani 1 1 d . . .
H10 H -0.0389 0.6913 0.5175 0.056 Uiso 1 1 calc R . .
C11 C -0.1997(4) 0.7863(2) 0.4561(2) 0.0559(9) Uani 1 1 d . . .
H11 H -0.2468 0.7467 0.4424 0.067 Uiso 1 1 calc R . .
C12 C -0.2552(4) 0.8786(2) 0.4314(2) 0.0563(9) Uani 1 1 d . . .
H12 H -0.3402 0.9014 0.4017 0.068 Uiso 1 1 calc R . .
C13 C -0.1838(3) 0.9362(2) 0.4512(2) 0.0467(7) Uani 1 1 d . . .
H13 H -0.2213 0.9982 0.4346 0.056 Uiso 1 1 calc R . .
C14 C -0.0572(3) 0.90374(18) 0.49540(16) 0.0343(6) Uani 1 1 d . . .
C15 C 0.6389(4) 0.5307(2) 0.6004(2) 0.0608(9) Uani 1 1 d . . .
H15 H 0.6553 0.5035 0.6543 0.073 Uiso 1 1 calc R . .
C16 C 0.7406(4) 0.5001(2) 0.5437(2) 0.0593(9) Uani 1 1 d . . .
H16 H 0.8236 0.4536 0.5597 0.071 Uiso 1 1 calc R . .
C17 C 0.7196(3) 0.53811(19) 0.46357(17) 0.0395(6) Uani 1 1 d . . .
C18 C 0.5956(4) 0.6051(3) 0.4451(2) 0.0655(11) Uani 1 1 d . . .
H18 H 0.5759 0.6329 0.3916 0.079 Uiso 1 1 calc R . .
C19 C 0.4985(4) 0.6322(3) 0.5051(2) 0.0635(10) Uani 1 1 d . . .
H19 H 0.4141 0.6780 0.4903 0.076 Uiso 1 1 calc R . .
C20 C 0.8272(4) 0.5099(2) 0.39869(19) 0.0461(7) Uani 1 1 d . . .
H20A H 0.9049 0.4574 0.4203 0.055 Uiso 1 1 calc R . .
H20B H 0.7828 0.4947 0.3535 0.055 Uiso 1 1 calc R . .
C21 C 0.9638(3) 0.5820(2) 0.30566(19) 0.0456(7) Uani 1 1 d . . .
C22 C 1.0200(4) 0.6547(2) 0.2886(2) 0.0538(8) Uani 1 1 d . . .
H22 H 0.9973 0.7011 0.3208 0.065 Uiso 1 1 calc R . .
C23 C 1.1097(4) 0.6566(2) 0.2235(2) 0.0567(8) Uani 1 1 d . . .
H23 H 1.1486 0.7045 0.2123 0.068 Uiso 1 1 calc R . .
C24 C 1.1435(3) 0.5891(2) 0.1743(2) 0.0520(8) Uani 1 1 d . . .
H24 H 1.2043 0.5913 0.1305 0.062 Uiso 1 1 calc R . .
C25 C 1.0854(3) 0.5183(2) 0.19132(18) 0.0436(7) Uani 1 1 d . . .
C26 C 0.9956(3) 0.5137(2) 0.25759(19) 0.0452(7) Uani 1 1 d . . .
H26 H 0.9578 0.4653 0.2691 0.054 Uiso 1 1 calc R . .
C27 C 1.2029(4) 0.4497(3) 0.0786(2) 0.0546(8) Uani 1 1 d . . .
H27A H 1.2949 0.4506 0.0976 0.066 Uiso 1 1 calc R . .
H27B H 1.1641 0.5034 0.0393 0.066 Uiso 1 1 calc R . .
C28 C 1.2198(3) 0.3662(3) 0.0401(2) 0.0522(8) Uani 1 1 d . . .
C29 C 1.2787(5) 0.2801(3) 0.0823(2) 0.0696(10) Uani 1 1 d . . .
H29 H 1.3055 0.2729 0.1366 0.084 Uiso 1 1 calc R . .
C30 C 1.2973(5) 0.2058(3) 0.0439(3) 0.0820(13) Uani 1 1 d . . .
H30 H 1.3357 0.1488 0.0738 0.098 Uiso 1 1 calc R . .
C31 C 1.2084(4) 0.2922(4) -0.0740(3) 0.0751(12) Uani 1 1 d . . .
H31 H 1.1847 0.2969 -0.1285 0.090 Uiso 1 1 calc R . .
C32 C 1.1837(4) 0.3710(3) -0.0406(2) 0.0615(9) Uani 1 1 d . . .
H32 H 1.1432 0.4270 -0.0719 0.074 Uiso 1 1 calc R . .
C33 C 0.6665(3) 0.7167(2) 0.6986(2) 0.0481(7) Uani 1 1 d . . .
H33 H 0.6913 0.6549 0.7174 0.058 Uiso 1 1 calc R . .
C34 C 0.7665(3) 0.7614(2) 0.7031(2) 0.0492(7) Uani 1 1 d . . .
H34 H 0.8576 0.7296 0.7233 0.059 Uiso 1 1 calc R . .
C35 C 0.7321(3) 0.8529(2) 0.67775(17) 0.0399(6) Uani 1 1 d . . .
C36 C 0.5995(4) 0.8946(2) 0.6438(2) 0.0562(9) Uani 1 1 d . . .
H36 H 0.5735 0.9559 0.6230 0.067 Uiso 1 1 calc R . .
C37 C 0.5045(4) 0.8459(2) 0.6402(2) 0.0534(8) Uani 1 1 d . . .
H37 H 0.4148 0.8759 0.6170 0.064 Uiso 1 1 calc R . .
C38 C 0.8343(4) 0.9052(2) 0.68853(19) 0.0464(7) Uani 1 1 d . . .
H38A H 0.9322 0.8663 0.6884 0.056 Uiso 1 1 calc R . .
H38B H 0.8222 0.9554 0.6449 0.056 Uiso 1 1 calc R . .
C39 C 0.8805(3) 0.99053(19) 0.78703(17) 0.0392(6) Uani 1 1 d . . .
C40 C 0.9857(4) 1.0142(2) 0.73885(19) 0.0471(7) Uani 1 1 d . . .
H40 H 1.0072 0.9947 0.6883 0.057 Uiso 1 1 calc R . .
C41 C 1.0570(4) 1.0672(2) 0.7681(2) 0.0531(8) Uani 1 1 d . . .
H41 H 1.1274 1.0836 0.7363 0.064 Uiso 1 1 calc R . .
C42 C 1.0277(4) 1.0970(2) 0.8435(2) 0.0486(7) Uani 1 1 d . . .
H42 H 1.0779 1.1323 0.8624 0.058 Uiso 1 1 calc R . .
C43 C 0.9217(3) 1.07291(19) 0.88977(17) 0.0391(6) Uani 1 1 d . . .
C44 C 0.8474(3) 1.0202(2) 0.86164(17) 0.0403(6) Uani 1 1 d . . .
H44 H 0.7755 1.0049 0.8929 0.048 Uiso 1 1 calc R . .
C45 C 0.9459(3) 1.1582(2) 0.99307(19) 0.0457(7) Uani 1 1 d . . .
H45A H 0.9330 1.2114 0.9525 0.055 Uiso 1 1 calc R . .
H45B H 1.0476 1.1291 1.0016 0.055 Uiso 1 1 calc R . .
C46 C 0.8783(3) 1.1857(2) 1.07114(18) 0.0419(7) Uani 1 1 d . . .
C47 C 0.9112(4) 1.2546(3) 1.1033(2) 0.0566(9) Uani 1 1 d . . .
H47 H 0.9756 1.2822 1.0770 0.068 Uiso 1 1 calc R . .
C48 C 0.8482(4) 1.2817(3) 1.1741(2) 0.0580(9) Uani 1 1 d . . .
H48 H 0.8718 1.3278 1.1947 0.070 Uiso 1 1 calc R . .
C49 C 0.7248(4) 1.1792(2) 1.1838(2) 0.0500(7) Uani 1 1 d . . .
H49 H 0.6600 1.1530 1.2114 0.060 Uiso 1 1 calc R . .
C50 C 0.7835(4) 1.1471(2) 1.11332(18) 0.0471(7) Uani 1 1 d . . .
H50 H 0.7592 1.1001 1.0946 0.057 Uiso 1 1 calc R . .
N1 N 0.4737(3) 0.50488(17) 0.96551(14) 0.0397(5) Uani 1 1 d . . .
N2 N 0.0085(3) 0.96428(15) 0.52331(14) 0.0387(5) Uani 1 1 d . . .
N3 N 0.5184(3) 0.59725(17) 0.58199(15) 0.0417(6) Uani 1 1 d . . .
N4 N 1.2638(4) 0.2099(3) -0.0335(3) 0.0798(11) Uani 1 1 d . . .
N5 N 0.5344(3) 0.75857(16) 0.66821(15) 0.0402(5) Uani 1 1 d . . .
N6 N 0.7552(3) 1.24556(18) 1.21475(16) 0.0459(6) Uani 1 1 d . . .
O1 O 0.5201(2) 0.57586(15) 0.79186(14) 0.0506(5) Uani 1 1 d . . .
O2 O 0.3382(3) 0.54287(15) 0.74585(13) 0.0524(6) Uani 1 1 d . . .
O3 O 0.2350(2) 0.80378(17) 0.56061(16) 0.0579(6) Uani 1 1 d . . .
O4 O 0.1439(3) 0.70023(15) 0.62021(15) 0.0581(6) Uani 1 1 d . . .
O5 O 0.8785(3) 0.58471(16) 0.37280(15) 0.0599(6) Uani 1 1 d . . .
O6 O 1.1075(2) 0.44848(17) 0.14580(14) 0.0542(6) Uani 1 1 d . . .
O7 O 0.8017(2) 0.93784(16) 0.76514(13) 0.0494(5) Uani 1 1 d . . .
O8 O 0.8820(2) 1.09756(15) 0.96527(13) 0.0471(5) Uani 1 1 d . . .
O9 O 0.6554(7) 1.1148(4) 0.5798(4) 0.0812(18) Uani 0.50 1 d P . .
O10 O 1.4101(9) 0.0323(5) -0.0715(6) 0.125(3) Uani 0.50 1 d P . .
C51 C 0.6536(14) 1.1599(6) 0.6371(6) 0.105(4) Uani 0.50 1 d P . .
C52 C 1.4422(12) 0.0332(11) -0.1727(13) 0.158(7) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.310(2) . ?
Cd1 O2 2.330(2) . ?
Cd1 N5 2.352(2) . ?
Cd1 N6 2.362(3) 2_677 ?
Cd1 N3 2.392(3) . ?
Cd1 O1 2.508(2) . ?
Cd1 O3 2.616(3) . ?
Cd1 C1 2.747(3) . ?
C1 O1 1.230(4) . ?
C1 O2 1.253(4) . ?
C1 C2 1.510(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.426(4) . ?
C8 O3 1.237(4) . ?
C8 O4 1.248(4) . ?
C8 C9 1.507(4) . ?
C9 C10 1.393(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 N2 1.426(4) . ?
C15 N3 1.329(4) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(5) . ?
C17 C20 1.501(4) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 N3 1.310(4) . ?
C19 H19 0.9300 . ?
C20 O5 1.413(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O5 1.370(4) . ?
C21 C26 1.378(4) . ?
C21 C22 1.395(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 O6 1.374(4) . ?
C25 C26 1.395(4) . ?
C26 H26 0.9300 . ?
C27 O6 1.434(4) . ?
C27 C28 1.496(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C32 1.382(5) . ?
C28 C29 1.386(6) . ?
C29 C30 1.364(6) . ?
C29 H29 0.9300 . ?
C30 N4 1.324(6) . ?
C30 H30 0.9300 . ?
C31 N4 1.324(6) . ?
C31 C32 1.375(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.342(4) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(5) . ?
C35 C38 1.499(4) . ?
C36 C37 1.374(5) . ?
C36 H36 0.9300 . ?
C37 N5 1.322(4) . ?
C37 H37 0.9300 . ?
C38 O7 1.429(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O7 1.375(3) . ?
C39 C44 1.380(4) . ?
C39 C40 1.389(4) . ?
C40 C41 1.377(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9300 . ?
C43 O8 1.374(3) . ?
C43 C44 1.384(4) . ?
C44 H44 0.9300 . ?
C45 O8 1.414(4) . ?
C45 C46 1.496(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C50 1.376(5) . ?
C46 C47 1.389(4) . ?
C47 C48 1.372(5) . ?
C47 H47 0.9300 . ?
C48 N6 1.328(5) . ?
C48 H48 0.9300 . ?
C49 N6 1.331(4) . ?
C49 C50 1.380(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
N1 N1 1.242(5) 2_667 ?
N2 N2 1.233(5) 2_576 ?
N6 Cd1 2.362(3) 2_677 ?
O9 C51 1.258(13) . ?
O10 C52 1.70(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O2 85.91(8) . . ?
O4 Cd1 N5 135.53(8) . . ?
O2 Cd1 N5 138.55(8) . . ?
O4 Cd1 N6 88.04(9) . 2_677 ?
O2 Cd1 N6 89.65(9) . 2_677 ?
N5 Cd1 N6 92.40(9) . 2_677 ?
O4 Cd1 N3 100.57(9) . . ?
O2 Cd1 N3 90.14(9) . . ?
N5 Cd1 N3 82.07(9) . . ?
N6 Cd1 N3 171.34(8) 2_677 . ?
O4 Cd1 O1 138.42(8) . . ?
O2 Cd1 O1 53.57(8) . . ?
N5 Cd1 O1 85.57(8) . . ?
N6 Cd1 O1 83.34(9) 2_677 . ?
N3 Cd1 O1 89.58(9) . . ?
O4 Cd1 O3 52.00(8) . . ?
O2 Cd1 O3 137.14(8) . . ?
N5 Cd1 O3 83.80(8) . . ?
N6 Cd1 O3 95.81(9) 2_677 . ?
N3 Cd1 O3 90.23(9) . . ?
O1 Cd1 O3 169.29(7) . . ?
O4 Cd1 C1 112.57(9) . . ?
O2 Cd1 C1 27.00(8) . . ?
N5 Cd1 C1 111.84(9) . . ?
N6 Cd1 C1 86.58(9) 2_677 . ?
N3 Cd1 C1 89.31(9) . . ?
O1 Cd1 C1 26.58(8) . . ?
O3 Cd1 C1 164.12(9) . . ?
O1 C1 O2 123.4(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 C2 116.9(3) . . ?
O1 C1 Cd1 65.82(16) . . ?
O2 C1 Cd1 57.60(15) . . ?
C2 C1 Cd1 172.3(2) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 123.2(3) . . ?
C3 C2 C1 118.1(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 N1 116.9(2) . . ?
C6 C7 N1 123.0(3) . . ?
O3 C8 O4 122.3(3) . . ?
O3 C8 C9 120.7(3) . . ?
O4 C8 C9 117.0(3) . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 C8 118.9(2) . . ?
C14 C9 C8 123.3(2) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 N2 121.0(2) . . ?
C9 C14 N2 118.7(2) . . ?
N3 C15 C16 123.2(3) . . ?
N3 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C20 120.5(3) . . ?
C16 C17 C20 123.1(3) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N3 C19 C18 123.7(3) . . ?
N3 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
O5 C20 C17 106.4(2) . . ?
O5 C20 H20A 110.4 . . ?
C17 C20 H20A 110.4 . . ?
O5 C20 H20B 110.4 . . ?
C17 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
O5 C21 C26 124.5(3) . . ?
O5 C21 C22 114.7(3) . . ?
C26 C21 C22 120.9(3) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O6 C25 C24 124.5(3) . . ?
O6 C25 C26 114.5(3) . . ?
C24 C25 C26 121.0(3) . . ?
C21 C26 C25 118.9(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O6 C27 C28 108.0(3) . . ?
O6 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O6 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C32 C28 C29 116.5(4) . . ?
C32 C28 C27 121.6(4) . . ?
C29 C28 C27 121.8(3) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N4 C30 C29 123.9(5) . . ?
N4 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
N4 C31 C32 124.3(4) . . ?
N4 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
C31 C32 C28 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C28 C32 H32 120.4 . . ?
N5 C33 C34 122.6(3) . . ?
N5 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 117.1(3) . . ?
C36 C35 C38 121.5(3) . . ?
C34 C35 C38 121.4(3) . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
N5 C37 C36 123.2(3) . . ?
N5 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
O7 C38 C35 106.2(2) . . ?
O7 C38 H38A 110.5 . . ?
C35 C38 H38A 110.5 . . ?
O7 C38 H38B 110.5 . . ?
C35 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
O7 C39 C44 115.1(3) . . ?
O7 C39 C40 123.9(3) . . ?
C44 C39 C40 121.0(3) . . ?
C41 C40 C39 118.1(3) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C40 C41 C42 122.4(3) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
O8 C43 C42 124.3(3) . . ?
O8 C43 C44 115.0(3) . . ?
C42 C43 C44 120.8(3) . . ?
C39 C44 C43 119.7(3) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
O8 C45 C46 109.4(3) . . ?
O8 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O8 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C50 C46 C47 117.4(3) . . ?
C50 C46 C45 123.7(3) . . ?
C47 C46 C45 118.9(3) . . ?
C48 C47 C46 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
N6 C48 C47 123.5(3) . . ?
N6 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
N6 C49 C50 124.0(3) . . ?
N6 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C46 C50 C49 119.0(3) . . ?
C46 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
N1 N1 C7 114.3(3) 2_667 . ?
N2 N2 C14 113.7(3) 2_576 . ?
C19 N3 C15 116.3(3) . . ?
C19 N3 Cd1 117.2(2) . . ?
C15 N3 Cd1 125.1(2) . . ?
C31 N4 C30 116.2(4) . . ?
C37 N5 C33 116.9(3) . . ?
C37 N5 Cd1 123.7(2) . . ?
C33 N5 Cd1 119.2(2) . . ?
C48 N6 C49 116.6(3) . . ?
C48 N6 Cd1 115.9(2) . 2_677 ?
C49 N6 Cd1 126.7(2) . 2_677 ?
C1 O1 Cd1 87.60(17) . . ?
C1 O2 Cd1 95.40(19) . . ?
C8 O3 Cd1 85.66(18) . . ?
C8 O4 Cd1 99.8(2) . . ?
C21 O5 C20 118.5(2) . . ?
C25 O6 C27 116.0(3) . . ?
C39 O7 C38 116.5(2) . . ?
C43 O8 C45 116.8(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
O4 Cd1 C1 O1 -168.40(17) . . . . ?
O2 Cd1 C1 O1 -177.9(3) . . . . ?
N5 Cd1 C1 O1 9.3(2) . . . . ?
N6 Cd1 C1 O1 -81.95(18) 2_677 . . . ?
N3 Cd1 C1 O1 90.43(18) . . . . ?
O3 Cd1 C1 O1 178.8(2) . . . . ?
O4 Cd1 C1 O2 9.5(2) . . . . ?
N5 Cd1 C1 O2 -172.83(18) . . . . ?
N6 Cd1 C1 O2 95.96(19) 2_677 . . . ?
N3 Cd1 C1 O2 -91.66(19) . . . . ?
O1 Cd1 C1 O2 177.9(3) . . . . ?
O3 Cd1 C1 O2 -3.3(4) . . . . ?
O4 Cd1 C1 C2 55.5(15) . . . . ?
O2 Cd1 C1 C2 46.0(15) . . . . ?
N5 Cd1 C1 C2 -126.8(15) . . . . ?
N6 Cd1 C1 C2 141.9(15) 2_677 . . . ?
N3 Cd1 C1 C2 -45.7(15) . . . . ?
O1 Cd1 C1 C2 -136.1(16) . . . . ?
O3 Cd1 C1 C2 42.7(16) . . . . ?
O1 C1 C2 C7 54.3(4) . . . . ?
O2 C1 C2 C7 -129.5(3) . . . . ?
Cd1 C1 C2 C7 -172.4(13) . . . . ?
O1 C1 C2 C3 -121.7(3) . . . . ?
O2 C1 C2 C3 54.5(4) . . . . ?
Cd1 C1 C2 C3 11.6(17) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 175.0(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C1 C2 C7 C6 -175.4(3) . . . . ?
C3 C2 C7 N1 -174.6(3) . . . . ?
C1 C2 C7 N1 9.5(4) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C5 C6 C7 N1 175.2(3) . . . . ?
O3 C8 C9 C10 147.0(3) . . . . ?
O4 C8 C9 C10 -31.9(4) . . . . ?
O3 C8 C9 C14 -33.0(4) . . . . ?
O4 C8 C9 C14 148.1(3) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C8 C9 C10 C11 180.0(3) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C12 C13 C14 N2 -173.2(3) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C8 C9 C14 C13 -179.3(3) . . . . ?
C10 C9 C14 N2 173.4(3) . . . . ?
C8 C9 C14 N2 -6.7(4) . . . . ?
N3 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C20 178.4(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C20 C17 C18 C19 -178.5(4) . . . . ?
C17 C18 C19 N3 0.6(7) . . . . ?
C18 C17 C20 O5 66.0(4) . . . . ?
C16 C17 C20 O5 -112.7(4) . . . . ?
O5 C21 C22 C23 178.5(3) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 O6 178.1(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
O5 C21 C26 C25 -179.2(3) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
O6 C25 C26 C21 -178.3(3) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
O6 C27 C28 C32 120.7(3) . . . . ?
O6 C27 C28 C29 -62.4(4) . . . . ?
C32 C28 C29 C30 -0.4(6) . . . . ?
C27 C28 C29 C30 -177.5(4) . . . . ?
C28 C29 C30 N4 0.9(7) . . . . ?
N4 C31 C32 C28 0.9(6) . . . . ?
C29 C28 C32 C31 -0.4(5) . . . . ?
C27 C28 C32 C31 176.7(3) . . . . ?
N5 C33 C34 C35 1.6(5) . . . . ?
C33 C34 C35 C36 -4.1(5) . . . . ?
C33 C34 C35 C38 174.6(3) . . . . ?
C34 C35 C36 C37 3.5(5) . . . . ?
C38 C35 C36 C37 -175.2(3) . . . . ?
C35 C36 C37 N5 -0.2(6) . . . . ?
C36 C35 C38 O7 87.0(4) . . . . ?
C34 C35 C38 O7 -91.7(4) . . . . ?
O7 C39 C40 C41 -179.8(3) . . . . ?
C44 C39 C40 C41 0.8(5) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C41 C42 C43 O8 179.8(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
O7 C39 C44 C43 179.3(3) . . . . ?
C40 C39 C44 C43 -1.3(5) . . . . ?
O8 C43 C44 C39 -178.9(3) . . . . ?
C42 C43 C44 C39 0.8(5) . . . . ?
O8 C45 C46 C50 8.2(4) . . . . ?
O8 C45 C46 C47 -171.2(3) . . . . ?
C50 C46 C47 C48 -0.6(5) . . . . ?
C45 C46 C47 C48 178.8(3) . . . . ?
C46 C47 C48 N6 -0.1(6) . . . . ?
C47 C46 C50 C49 1.0(5) . . . . ?
C45 C46 C50 C49 -178.4(3) . . . . ?
N6 C49 C50 C46 -0.7(5) . . . . ?
C2 C7 N1 N1 -164.3(3) . . . 2_667 ?
C6 C7 N1 N1 20.7(5) . . . 2_667 ?
C13 C14 N2 N2 -33.6(5) . . . 2_576 ?
C9 C14 N2 N2 153.8(3) . . . 2_576 ?
C18 C19 N3 C15 -1.5(6) . . . . ?
C18 C19 N3 Cd1 165.5(4) . . . . ?
C16 C15 N3 C19 1.4(6) . . . . ?
C16 C15 N3 Cd1 -164.4(3) . . . . ?
O4 Cd1 N3 C19 50.7(3) . . . . ?
O2 Cd1 N3 C19 136.5(3) . . . . ?
N5 Cd1 N3 C19 -84.3(3) . . . . ?
N6 Cd1 N3 C19 -134.9(6) 2_677 . . . ?
O1 Cd1 N3 C19 -169.9(3) . . . . ?
O3 Cd1 N3 C19 -0.6(3) . . . . ?
C1 Cd1 N3 C19 163.5(3) . . . . ?
O4 Cd1 N3 C15 -143.7(3) . . . . ?
O2 Cd1 N3 C15 -57.8(3) . . . . ?
N5 Cd1 N3 C15 81.3(3) . . . . ?
N6 Cd1 N3 C15 30.8(7) 2_677 . . . ?
O1 Cd1 N3 C15 -4.3(3) . . . . ?
O3 Cd1 N3 C15 165.0(3) . . . . ?
C1 Cd1 N3 C15 -30.8(3) . . . . ?
C32 C31 N4 C30 -0.5(6) . . . . ?
C29 C30 N4 C31 -0.4(7) . . . . ?
C36 C37 N5 C33 -2.4(5) . . . . ?
C36 C37 N5 Cd1 171.7(3) . . . . ?
C34 C33 N5 C37 1.7(5) . . . . ?
C34 C33 N5 Cd1 -172.7(3) . . . . ?
O4 Cd1 N5 C37 19.8(3) . . . . ?
O2 Cd1 N5 C37 -162.0(2) . . . . ?
N6 Cd1 N5 C37 -69.8(3) 2_677 . . . ?
N3 Cd1 N5 C37 116.8(3) . . . . ?
O1 Cd1 N5 C37 -153.0(3) . . . . ?
O3 Cd1 N5 C37 25.8(3) . . . . ?
C1 Cd1 N5 C37 -157.1(3) . . . . ?
O4 Cd1 N5 C33 -166.2(2) . . . . ?
O2 Cd1 N5 C33 12.0(3) . . . . ?
N6 Cd1 N5 C33 104.2(2) 2_677 . . . ?
N3 Cd1 N5 C33 -69.2(2) . . . . ?
O1 Cd1 N5 C33 21.0(2) . . . . ?
O3 Cd1 N5 C33 -160.3(2) . . . . ?
C1 Cd1 N5 C33 16.9(3) . . . . ?
C47 C48 N6 C49 0.5(5) . . . . ?
C47 C48 N6 Cd1 -170.1(3) . . . 2_677 ?
C50 C49 N6 C48 -0.1(5) . . . . ?
C50 C49 N6 Cd1 169.3(2) . . . 2_677 ?
O2 C1 O1 Cd1 -2.1(3) . . . . ?
C2 C1 O1 Cd1 173.9(2) . . . . ?
O4 Cd1 O1 C1 16.3(2) . . . . ?
O2 Cd1 O1 C1 1.18(17) . . . . ?
N5 Cd1 O1 C1 -171.38(18) . . . . ?
N6 Cd1 O1 C1 95.68(19) 2_677 . . . ?
N3 Cd1 O1 C1 -89.31(18) . . . . ?
O3 Cd1 O1 C1 -178.3(4) . . . . ?
O1 C1 O2 Cd1 2.3(3) . . . . ?
C2 C1 O2 Cd1 -173.8(2) . . . . ?
O4 Cd1 O2 C1 -171.20(19) . . . . ?
N5 Cd1 O2 C1 10.1(2) . . . . ?
N6 Cd1 O2 C1 -83.14(19) 2_677 . . . ?
N3 Cd1 O2 C1 88.21(19) . . . . ?
O1 Cd1 O2 C1 -1.16(16) . . . . ?
O3 Cd1 O2 C1 178.69(16) . . . . ?
O4 C8 O3 Cd1 -3.7(3) . . . . ?
C9 C8 O3 Cd1 177.5(2) . . . . ?
O4 Cd1 O3 C8 2.13(17) . . . . ?
O2 Cd1 O3 C8 15.0(2) . . . . ?
N5 Cd1 O3 C8 -172.59(19) . . . . ?
N6 Cd1 O3 C8 -80.80(19) 2_677 . . . ?
N3 Cd1 O3 C8 105.42(19) . . . . ?
O1 Cd1 O3 C8 -165.7(4) . . . . ?
C1 Cd1 O3 C8 17.1(4) . . . . ?
O3 C8 O4 Cd1 4.2(3) . . . . ?
C9 C8 O4 Cd1 -176.9(2) . . . . ?
O2 Cd1 O4 C8 -173.4(2) . . . . ?
N5 Cd1 O4 C8 5.4(3) . . . . ?
N6 Cd1 O4 C8 96.8(2) 2_677 . . . ?
N3 Cd1 O4 C8 -84.0(2) . . . . ?
O1 Cd1 O4 C8 174.47(16) . . . . ?
O3 Cd1 O4 C8 -2.14(17) . . . . ?
C1 Cd1 O4 C8 -177.74(18) . . . . ?
C26 C21 O5 C20 4.8(5) . . . . ?
C22 C21 O5 C20 -174.6(3) . . . . ?
C17 C20 O5 C21 -171.0(3) . . . . ?
C24 C25 O6 C27 2.8(5) . . . . ?
C26 C25 O6 C27 -178.2(3) . . . . ?
C28 C27 O6 C25 176.6(3) . . . . ?
C44 C39 O7 C38 -179.4(3) . . . . ?
C40 C39 O7 C38 1.2(4) . . . . ?
C35 C38 O7 C39 -178.2(3) . . . . ?
C42 C43 O8 C45 5.9(4) . . . . ?
C44 C43 O8 C45 -174.4(3) . . . . ?
C46 C45 O8 C43 173.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33 O1 0.93 2.56 3.172(4) 124.0 .
C20 H20B O2 0.97 2.30 3.269(4) 175.0 2_666
C27 H27A O1 0.97 2.53 3.413(4) 151.9 2_766

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 992500'
#######################################################################
#
#                 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         'C23 H16 Cd N3 O5'
_chemical_formula_sum            'C23 H16 Cd N3 O5'
_chemical_formula_weight         526.79

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   9.976(2)
_cell_length_b                   10.462(2)
_cell_length_c                   10.933(2)
_cell_angle_alpha                81.98(3)
_cell_angle_beta                 67.17(3)
_cell_angle_gamma                84.87(3)
_cell_volume                     1040.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7483
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7675
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3646
_reflns_number_gt                3492
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.3759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3646
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.341671(13) 0.437463(12) 0.548959(12) 0.02782(6) Uani 1 1 d . . .
C1 C 0.5254(2) 0.36801(19) 0.72347(18) 0.0327(4) Uani 1 1 d . . .
C2 C 0.5561(2) 0.28809(19) 0.83605(18) 0.0325(4) Uani 1 1 d . . .
C3 C 0.5992(2) 0.1590(2) 0.8261(2) 0.0428(5) Uani 1 1 d . . .
H3 H 0.6004 0.1205 0.7540 0.051 Uiso 1 1 calc R . .
C4 C 0.6403(3) 0.0874(2) 0.9229(3) 0.0530(6) Uani 1 1 d . . .
H4 H 0.6717 0.0014 0.9145 0.064 Uiso 1 1 calc R . .
C5 C 0.6349(3) 0.1433(2) 1.0324(3) 0.0582(6) Uani 1 1 d . . .
H5 H 0.6621 0.0946 1.0975 0.070 Uiso 1 1 calc R . .
C6 C 0.5894(3) 0.2704(2) 1.0454(2) 0.0497(6) Uani 1 1 d . . .
H6 H 0.5848 0.3072 1.1196 0.060 Uiso 1 1 calc R . .
C7 C 0.5502(2) 0.3440(2) 0.94715(19) 0.0353(4) Uani 1 1 d . . .
C8 C 0.6582(2) 0.29474(18) 0.37735(17) 0.0299(4) Uani 1 1 d . . .
C9 C 0.7298(2) 0.17096(18) 0.32201(18) 0.0298(4) Uani 1 1 d . . .
C10 C 0.8622(2) 0.1770(2) 0.2129(2) 0.0385(5) Uani 1 1 d . . .
H10 H 0.9044 0.2564 0.1769 0.046 Uiso 1 1 calc R . .
C11 C 0.9315(2) 0.0667(2) 0.1577(2) 0.0466(5) Uani 1 1 d . . .
H11 H 1.0208 0.0719 0.0862 0.056 Uiso 1 1 calc R . .
C12 C 0.8682(3) -0.0518(2) 0.2087(2) 0.0497(6) Uani 1 1 d . . .
H12 H 0.9147 -0.1260 0.1709 0.060 Uiso 1 1 calc R . .
C13 C 0.7364(3) -0.0595(2) 0.3153(2) 0.0445(5) Uani 1 1 d . . .
H13 H 0.6929 -0.1387 0.3484 0.053 Uiso 1 1 calc R . .
C14 C 0.6680(2) 0.05148(19) 0.37346(18) 0.0337(4) Uani 1 1 d . . .
C15 C 0.2339(3) 0.2627(3) 0.4014(2) 0.0539(6) Uani 1 1 d . . .
H15 H 0.3322 0.2683 0.3474 0.065 Uiso 1 1 calc R . .
C16 C 0.1505(3) 0.1861(3) 0.3694(3) 0.0666(8) Uani 1 1 d . . .
H16 H 0.1915 0.1412 0.2950 0.080 Uiso 1 1 calc R . .
C17 C 0.0065(3) 0.1769(3) 0.4487(3) 0.0658(8) Uani 1 1 d . . .
H17 H -0.0519 0.1239 0.4304 0.079 Uiso 1 1 calc R . .
C18 C -0.0506(3) 0.2468(3) 0.5552(3) 0.0575(7) Uani 1 1 d . . .
H18 H -0.1492 0.2434 0.6089 0.069 Uiso 1 1 calc R . .
C19 C 0.0381(2) 0.3225(2) 0.5833(2) 0.0374(4) Uani 1 1 d . . .
C20 C -0.0218(2) 0.4016(3) 0.6982(2) 0.0495(6) Uani 1 1 d . . .
H20A H -0.0304 0.4919 0.6658 0.059 Uiso 1 1 calc R . .
H20B H -0.1178 0.3733 0.7578 0.059 Uiso 1 1 calc R . .
C21 C 0.0317(2) 0.44520(19) 0.88324(19) 0.0345(4) Uani 1 1 d . . .
C22 C 0.1248(2) 0.4242(2) 0.9502(2) 0.0425(5) Uani 1 1 d . . .
H22 H 0.2090 0.3727 0.9169 0.051 Uiso 1 1 calc R . .
C23 C -0.0943(2) 0.5208(2) 0.9335(2) 0.0420(5) Uani 1 1 d . . .
H23 H -0.1582 0.5346 0.8892 0.050 Uiso 1 1 calc R . .
N1 N 0.4987(2) 0.47508(17) 0.95253(17) 0.0403(4) Uani 1 1 d . . .
N2 N 0.5424(2) 0.04087(16) 0.49689(17) 0.0395(4) Uani 1 1 d . . .
N3 N 0.17965(17) 0.32968(16) 0.50704(16) 0.0345(4) Uani 1 1 d . . .
O1 O 0.41122(16) 0.34611(16) 0.71017(14) 0.0455(4) Uani 1 1 d . . .
O2 O 0.62086(19) 0.44380(16) 0.65070(15) 0.0524(4) Uani 1 1 d . . .
O3 O 0.74317(17) 0.37904(14) 0.36993(17) 0.0494(4) Uani 1 1 d . . .
O4 O 0.52382(16) 0.30433(15) 0.42357(16) 0.0468(4) Uani 1 1 d . . .
O5 O 0.07333(15) 0.38610(14) 0.76703(14) 0.0387(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.1886(16) 2_666 ?
Cd1 O1 2.2050(16) . ?
Cd1 N3 2.2670(17) . ?
Cd1 O2 2.2675(17) 2_666 ?
Cd1 O4 2.2951(17) . ?
Cd1 Cd1 3.2499(11) 2_666 ?
C1 O2 1.241(3) . ?
C1 O1 1.247(2) . ?
C1 C2 1.506(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.399(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C7 N1 1.422(3) . ?
C8 O4 1.235(2) . ?
C8 O3 1.250(2) . ?
C8 C9 1.507(3) . ?
C9 C14 1.390(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9300 . ?
C14 N2 1.441(3) . ?
C15 N3 1.339(3) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 N3 1.335(3) . ?
C19 C20 1.496(3) . ?
C20 O5 1.409(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.376(3) . ?
C21 C23 1.383(3) . ?
C21 O5 1.390(2) . ?
C22 C23 1.384(3) 2_567 ?
C22 H22 0.9300 . ?
C23 C22 1.384(3) 2_567 ?
C23 H23 0.9300 . ?
N1 N1 1.234(3) 2_667 ?
N2 N2 1.232(3) 2_656 ?
O2 Cd1 2.2675(16) 2_666 ?
O3 Cd1 2.1886(16) 2_666 ?

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 O1 97.79(7) 2_666 . ?
O3 Cd1 N3 114.57(6) 2_666 . ?
O1 Cd1 N3 116.47(7) . . ?
O3 Cd1 O2 84.01(7) 2_666 2_666 ?
O1 Cd1 O2 153.28(6) . 2_666 ?
N3 Cd1 O2 86.15(7) . 2_666 ?
O3 Cd1 O4 152.95(6) 2_666 . ?
O1 Cd1 O4 82.65(6) . . ?
N3 Cd1 O4 88.66(6) . . ?
O2 Cd1 O4 83.98(7) 2_666 . ?
O3 Cd1 Cd1 84.79(5) 2_666 2_666 ?
O1 Cd1 Cd1 80.34(5) . 2_666 ?
N3 Cd1 Cd1 150.37(4) . 2_666 ?
O2 Cd1 Cd1 73.26(5) 2_666 2_666 ?
O4 Cd1 Cd1 68.56(5) . 2_666 ?
O2 C1 O1 127.58(19) . . ?
O2 C1 C2 115.70(18) . . ?
O1 C1 C2 116.62(18) . . ?
C3 C2 C7 119.36(19) . . ?
C3 C2 C1 119.57(17) . . ?
C7 C2 C1 120.96(18) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 N1 124.31(19) . . ?
C2 C7 N1 115.72(17) . . ?
O4 C8 O3 126.44(18) . . ?
O4 C8 C9 118.08(17) . . ?
O3 C8 C9 115.47(17) . . ?
C14 C9 C10 118.63(18) . . ?
C14 C9 C8 122.79(17) . . ?
C10 C9 C8 118.57(17) . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.43(18) . . ?
C9 C14 N2 119.19(17) . . ?
C13 C14 N2 119.95(18) . . ?
N3 C15 C16 122.7(2) . . ?
N3 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N3 C19 C18 121.1(2) . . ?
N3 C19 C20 117.76(18) . . ?
C18 C19 C20 121.2(2) . . ?
O5 C20 C19 108.49(17) . . ?
O5 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O5 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C21 C23 119.73(19) . . ?
C22 C21 O5 115.79(18) . . ?
C23 C21 O5 124.47(18) . . ?
C21 C22 C23 120.6(2) . 2_567 ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 2_567 . ?
C21 C23 C22 119.7(2) . 2_567 ?
C21 C23 H23 120.1 . . ?
C22 C23 H23 120.1 2_567 . ?
N1 N1 C7 114.9(2) 2_667 . ?
N2 N2 C14 113.7(2) 2_656 . ?
C19 N3 C15 118.45(18) . . ?
C19 N3 Cd1 125.09(13) . . ?
C15 N3 Cd1 116.35(14) . . ?
C1 O1 Cd1 125.57(14) . . ?
C1 O2 Cd1 132.71(14) . 2_666 ?
C8 O3 Cd1 120.47(13) . 2_666 ?
C8 O4 Cd1 138.77(13) . . ?
C21 O5 C20 117.45(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -104.0(2) . . . . ?
O1 C1 C2 C3 72.6(2) . . . . ?
O2 C1 C2 C7 72.2(2) . . . . ?
O1 C1 C2 C7 -111.2(2) . . . . ?
C7 C2 C3 C4 -2.1(3) . . . . ?
C1 C2 C3 C4 174.2(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C5 C6 C7 N1 178.5(2) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C1 C2 C7 C6 -175.3(2) . . . . ?
C3 C2 C7 N1 -177.25(19) . . . . ?
C1 C2 C7 N1 6.5(3) . . . . ?
O4 C8 C9 C14 -32.6(3) . . . . ?
O3 C8 C9 C14 148.23(19) . . . . ?
O4 C8 C9 C10 146.13(19) . . . . ?
O3 C8 C9 C10 -33.1(3) . . . . ?
C14 C9 C10 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -179.38(19) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C10 C9 C14 C13 -1.1(3) . . . . ?
C8 C9 C14 C13 177.59(19) . . . . ?
C10 C9 C14 N2 171.40(18) . . . . ?
C8 C9 C14 N2 -9.9(3) . . . . ?
C12 C13 C14 C9 2.0(3) . . . . ?
C12 C13 C14 N2 -170.4(2) . . . . ?
N3 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C17 C18 C19 N3 0.6(4) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
N3 C19 C20 O5 -46.0(3) . . . . ?
C18 C19 C20 O5 135.4(2) . . . . ?
C23 C21 C22 C23 -0.7(4) . . . 2_567 ?
O5 C21 C22 C23 179.59(19) . . . 2_567 ?
C22 C21 C23 C22 0.7(4) . . . 2_567 ?
O5 C21 C23 C22 -179.6(2) . . . 2_567 ?
C6 C7 N1 N1 5.5(4) . . . 2_667 ?
C2 C7 N1 N1 -176.4(2) . . . 2_667 ?
C9 C14 N2 N2 147.5(2) . . . 2_656 ?
C13 C14 N2 N2 -40.0(3) . . . 2_656 ?
C18 C19 N3 C15 0.6(3) . . . . ?
C20 C19 N3 C15 -177.9(2) . . . . ?
C18 C19 N3 Cd1 -175.26(18) . . . . ?
C20 C19 N3 Cd1 6.2(3) . . . . ?
C16 C15 N3 C19 -0.7(4) . . . . ?
C16 C15 N3 Cd1 175.5(2) . . . . ?
O3 Cd1 N3 C19 -38.31(19) 2_666 . . . ?
O1 Cd1 N3 C19 74.90(18) . . . . ?
O2 Cd1 N3 C19 -119.94(18) 2_666 . . . ?
O4 Cd1 N3 C19 156.00(17) . . . . ?
Cd1 Cd1 N3 C19 -165.32(12) 2_666 . . . ?
O3 Cd1 N3 C15 145.70(17) 2_666 . . . ?
O1 Cd1 N3 C15 -101.09(18) . . . . ?
O2 Cd1 N3 C15 64.07(18) 2_666 . . . ?
O4 Cd1 N3 C15 -19.98(18) . . . . ?
Cd1 Cd1 N3 C15 18.7(2) 2_666 . . . ?
O2 C1 O1 Cd1 0.1(3) . . . . ?
C2 C1 O1 Cd1 -176.09(12) . . . . ?
O3 Cd1 O1 C1 -79.27(16) 2_666 . . . ?
N3 Cd1 O1 C1 158.25(15) . . . . ?
O2 Cd1 O1 C1 12.9(2) 2_666 . . . ?
O4 Cd1 O1 C1 73.44(16) . . . . ?
Cd1 Cd1 O1 C1 4.05(15) 2_666 . . . ?
O1 C1 O2 Cd1 -7.9(3) . . . 2_666 ?
C2 C1 O2 Cd1 168.26(14) . . . 2_666 ?
O4 C8 O3 Cd1 2.8(3) . . . 2_666 ?
C9 C8 O3 Cd1 -178.08(12) . . . 2_666 ?
O3 C8 O4 Cd1 -13.1(3) . . . . ?
C9 C8 O4 Cd1 167.80(14) . . . . ?
O3 Cd1 O4 C8 21.6(3) 2_666 . . . ?
O1 Cd1 O4 C8 -71.1(2) . . . . ?
N3 Cd1 O4 C8 171.9(2) . . . . ?
O2 Cd1 O4 C8 85.7(2) 2_666 . . . ?
Cd1 Cd1 O4 C8 11.3(2) 2_666 . . . ?
C22 C21 O5 C20 177.8(2) . . . . ?
C23 C21 O5 C20 -1.9(3) . . . . ?
C19 C20 O5 C21 -175.71(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22 O1 0.93 2.41 3.175(3) 139.8 .
C15 H15 O4 0.93 2.44 3.068(3) 125.1 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 992501'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 Cd N5 O7'
_chemical_formula_sum            'C41 H32 Cd N5 O7'
_chemical_formula_weight         819.12

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   9.820(2)
_cell_length_b                   11.519(2)
_cell_length_c                   16.954(3)
_cell_angle_alpha                101.25(3)
_cell_angle_beta                 97.92(3)
_cell_angle_gamma                96.46(3)
_cell_volume                     1843.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.79

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             834
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13890
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6473
_reflns_number_gt                5330
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6473
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.54466(3) 0.21640(2) 0.752879(15) 0.03957(12) Uani 1 1 d . . .
C1 C 0.6604(4) 0.3654(4) 0.6502(3) 0.0500(10) Uani 1 1 d . . .
C2 C 0.7207(4) 0.3842(3) 0.5741(2) 0.0463(9) Uani 1 1 d . . .
C3 C 0.8493(4) 0.3508(4) 0.5651(3) 0.0563(10) Uani 1 1 d . . .
H3 H 0.8978 0.3216 0.6064 0.068 Uiso 1 1 calc R . .
C4 C 0.9076(5) 0.3591(4) 0.4975(3) 0.0696(13) Uani 1 1 d . . .
H4 H 0.9956 0.3379 0.4940 0.084 Uiso 1 1 calc R . .
C5 C 0.8365(6) 0.3989(5) 0.4345(3) 0.0824(16) Uani 1 1 d . . .
H5 H 0.8745 0.4014 0.3875 0.099 Uiso 1 1 calc R . .
C6 C 0.7091(5) 0.4350(4) 0.4414(3) 0.0706(13) Uani 1 1 d . . .
H6 H 0.6617 0.4635 0.3994 0.085 Uiso 1 1 calc R . .
C7 C 0.6507(4) 0.4289(4) 0.5113(3) 0.0514(10) Uani 1 1 d . . .
C8 C 0.5555(4) 0.0077(3) 0.8077(2) 0.0420(9) Uani 1 1 d . . .
C9 C 0.5541(3) -0.1060(3) 0.8392(2) 0.0389(8) Uani 1 1 d . . .
C10 C 0.5620(4) -0.2127(4) 0.7879(3) 0.0540(10) Uani 1 1 d . . .
H10 H 0.5716 -0.2136 0.7340 0.065 Uiso 1 1 calc R . .
C11 C 0.5558(5) -0.3172(4) 0.8147(3) 0.0638(12) Uani 1 1 d . . .
H11 H 0.5581 -0.3887 0.7787 0.077 Uiso 1 1 calc R . .
C12 C 0.5462(4) -0.3171(4) 0.8946(3) 0.0583(11) Uani 1 1 d . . .
H12 H 0.5446 -0.3883 0.9129 0.070 Uiso 1 1 calc R . .
C13 C 0.5390(4) -0.2126(3) 0.9478(3) 0.0479(9) Uani 1 1 d . . .
H13 H 0.5335 -0.2124 1.0022 0.057 Uiso 1 1 calc R . .
C14 C 0.5401(3) -0.1069(3) 0.9198(2) 0.0390(8) Uani 1 1 d . . .
C15 C 0.2946(4) 0.3888(4) 0.7465(3) 0.0538(10) Uani 1 1 d . . .
H15 H 0.3588 0.4376 0.7274 0.065 Uiso 1 1 calc R . .
C16 C 0.1618(5) 0.4152(4) 0.7438(3) 0.0650(12) Uani 1 1 d . . .
H16 H 0.1365 0.4801 0.7230 0.078 Uiso 1 1 calc R . .
C17 C 0.0664(4) 0.3441(4) 0.7723(3) 0.0575(11) Uani 1 1 d . . .
H17 H -0.0244 0.3603 0.7709 0.069 Uiso 1 1 calc R . .
C18 C 0.1060(4) 0.2490(3) 0.8027(2) 0.0464(9) Uani 1 1 d . . .
C19 C 0.2421(4) 0.2300(4) 0.8026(3) 0.0511(10) Uani 1 1 d . . .
H19 H 0.2699 0.1659 0.8234 0.061 Uiso 1 1 calc R . .
C20 C 0.0103(4) 0.1661(4) 0.8355(3) 0.0575(11) Uani 1 1 d . . .
H20A H -0.0836 0.1852 0.8271 0.069 Uiso 1 1 calc R . .
H20B H 0.0097 0.0839 0.8079 0.069 Uiso 1 1 calc R . .
C21 C 0.0261(4) 0.0883(4) 0.9570(3) 0.0508(10) Uani 1 1 d . . .
C22 C -0.0745(4) -0.0089(4) 0.9226(3) 0.0567(11) Uani 1 1 d . . .
H22 H -0.1245 -0.0155 0.8708 0.068 Uiso 1 1 calc R . .
C23 C 0.0997(4) 0.0961(4) 1.0336(3) 0.0570(11) Uani 1 1 d . . .
H23 H 0.1678 0.1614 1.0563 0.068 Uiso 1 1 calc R . .
C24 C 0.3848(5) -0.0103(4) 0.6113(3) 0.0730(14) Uani 1 1 d . . .
H24 H 0.4103 -0.0500 0.6526 0.088 Uiso 1 1 calc R . .
C25 C 0.3243(7) -0.0757(5) 0.5380(4) 0.104(2) Uani 1 1 d . . .
H25 H 0.3085 -0.1587 0.5289 0.125 Uiso 1 1 calc R . .
C26 C 0.2858(6) -0.0177(5) 0.4758(3) 0.0903(18) Uani 1 1 d . . .
H26 H 0.2465 -0.0612 0.4239 0.108 Uiso 1 1 calc R . .
C27 C 0.3064(4) 0.1051(4) 0.4921(3) 0.0591(11) Uani 1 1 d . . .
C28 C 0.3702(4) 0.1631(4) 0.5685(2) 0.0527(10) Uani 1 1 d . . .
H28 H 0.3867 0.2463 0.5797 0.063 Uiso 1 1 calc R . .
C29 C 0.2706(5) 0.1745(5) 0.4282(3) 0.0793(15) Uani 1 1 d . . .
H29A H 0.3003 0.2592 0.4503 0.095 Uiso 1 1 calc R . .
H29B H 0.3181 0.1502 0.3825 0.095 Uiso 1 1 calc R . .
C30 C 0.0785(4) 0.2017(4) 0.3368(2) 0.0507(10) Uani 1 1 d . . .
C31 C -0.0470(4) 0.1484(4) 0.2912(3) 0.0593(11) Uani 1 1 d . . .
H31 H -0.0955 0.0836 0.3055 0.071 Uiso 1 1 calc R . .
C32 C -0.1029(4) 0.1898(4) 0.2238(3) 0.0600(11) Uani 1 1 d . . .
H32 H -0.1886 0.1538 0.1934 0.072 Uiso 1 1 calc R . .
C33 C -0.0289(4) 0.2852(4) 0.2029(2) 0.0528(10) Uani 1 1 d . . .
C34 C 0.0942(4) 0.3415(4) 0.2503(3) 0.0598(11) Uani 1 1 d . . .
H34 H 0.1408 0.4084 0.2374 0.072 Uiso 1 1 calc R . .
C35 C 0.1493(5) 0.2998(4) 0.3168(3) 0.0621(12) Uani 1 1 d . . .
H35 H 0.2337 0.3375 0.3481 0.074 Uiso 1 1 calc R . .
C36 C -0.1864(4) 0.2715(4) 0.0813(3) 0.0598(11) Uani 1 1 d . . .
H36A H -0.2664 0.2694 0.1090 0.072 Uiso 1 1 calc R . .
H36B H -0.1729 0.1899 0.0600 0.072 Uiso 1 1 calc R . .
C37 C -0.2108(4) 0.3360(4) 0.0123(2) 0.0469(9) Uani 1 1 d . . .
C38 C -0.2839(4) 0.2729(3) -0.0616(2) 0.0429(8) Uani 1 1 d . . .
H38 H -0.3136 0.1917 -0.0673 0.051 Uiso 1 1 calc R . .
C39 C -0.2685(4) 0.4385(4) -0.1178(3) 0.0567(11) Uani 1 1 d . . .
H39 H -0.2870 0.4740 -0.1622 0.068 Uiso 1 1 calc R . .
C40 C -0.1947(5) 0.5069(4) -0.0457(3) 0.0758(15) Uani 1 1 d . . .
H40 H -0.1643 0.5876 -0.0416 0.091 Uiso 1 1 calc R . .
C41 C -0.1661(5) 0.4556(4) 0.0195(3) 0.0707(14) Uani 1 1 d . . .
H41 H -0.1168 0.5013 0.0686 0.085 Uiso 1 1 calc R . .
N1 N 0.5118(4) 0.4554(3) 0.5142(2) 0.0564(9) Uani 1 1 d . . .
N2 N 0.5379(3) 0.0045(3) 0.97389(18) 0.0377(7) Uani 1 1 d . . .
N3 N 0.3362(3) 0.2964(3) 0.77513(19) 0.0441(7) Uani 1 1 d . . .
N4 N 0.4101(3) 0.1084(3) 0.62800(19) 0.0497(8) Uani 1 1 d . . .
N5 N -0.3143(3) 0.3225(3) -0.12569(18) 0.0438(7) Uani 1 1 d . . .
O1 O 0.6962(3) 0.2795(3) 0.67726(19) 0.0689(9) Uani 1 1 d . . .
O2 O 0.5814(3) 0.4309(3) 0.67655(19) 0.0769(10) Uani 1 1 d . . .
O3 O 0.4639(3) 0.0714(2) 0.82364(18) 0.0563(7) Uani 1 1 d . . .
O4 O 0.6457(3) 0.0328(3) 0.76656(17) 0.0552(7) Uani 1 1 d . . .
O5 O 0.0605(3) 0.1818(3) 0.92003(19) 0.0667(8) Uani 1 1 d . . .
O6 O 0.1273(3) 0.1534(3) 0.40195(18) 0.0654(8) Uani 1 1 d . . .
O7 O -0.0690(3) 0.3315(3) 0.13562(18) 0.0681(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.244(3) . ?
Cd1 N5 2.345(3) 1_656 ?
Cd1 O3 2.367(3) . ?
Cd1 N4 2.368(3) . ?
Cd1 N3 2.384(3) . ?
Cd1 O4 2.472(3) . ?
Cd1 C8 2.749(4) . ?
C1 O2 1.211(5) . ?
C1 O1 1.234(5) . ?
C1 C2 1.534(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.401(5) . ?
C3 C4 1.363(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.437(5) . ?
C8 O4 1.243(4) . ?
C8 O3 1.248(4) . ?
C8 C9 1.507(5) . ?
C9 C10 1.377(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C14 N2 1.429(4) . ?
C15 N3 1.335(5) . ?
C15 C16 1.369(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 C20 1.501(6) . ?
C19 N3 1.324(5) . ?
C19 H19 0.9300 . ?
C20 O5 1.419(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.378(6) . ?
C21 O5 1.381(5) . ?
C21 C22 1.381(5) . ?
C22 C23 1.380(6) 2_557 ?
C22 H22 0.9300 . ?
C23 C22 1.380(6) 2_557 ?
C23 H23 0.9300 . ?
C24 N4 1.328(5) . ?
C24 C25 1.340(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.364(6) . ?
C27 C29 1.495(6) . ?
C28 N4 1.327(5) . ?
C28 H28 0.9300 . ?
C29 O6 1.395(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.370(6) . ?
C30 C35 1.383(6) . ?
C30 O6 1.383(5) . ?
C31 C32 1.389(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(6) . ?
C33 O7 1.380(5) . ?
C34 C35 1.377(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 O7 1.391(5) . ?
C36 C37 1.508(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C41 1.375(6) . ?
C37 C38 1.376(5) . ?
C38 N5 1.336(5) . ?
C38 H38 0.9300 . ?
C39 N5 1.337(5) . ?
C39 C40 1.375(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.363(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
N1 N1 1.247(6) 2_666 ?
N2 N2 1.245(6) 2_657 ?
N5 Cd1 2.345(3) 1_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N5 91.87(12) . 1_656 ?
O1 Cd1 O3 149.20(12) . . ?
N5 Cd1 O3 89.16(11) 1_656 . ?
O1 Cd1 N4 86.22(12) . . ?
N5 Cd1 N4 177.78(11) 1_656 . ?
O3 Cd1 N4 91.91(11) . . ?
O1 Cd1 N3 125.55(12) . . ?
N5 Cd1 N3 97.67(11) 1_656 . ?
O3 Cd1 N3 84.70(10) . . ?
N4 Cd1 N3 84.38(12) . . ?
O1 Cd1 O4 95.37(11) . . ?
N5 Cd1 O4 90.70(10) 1_656 . ?
O3 Cd1 O4 53.83(9) . . ?
N4 Cd1 O4 88.36(10) . . ?
N3 Cd1 O4 137.63(10) . . ?
O1 Cd1 C8 122.26(12) . . ?
N5 Cd1 C8 89.82(11) 1_656 . ?
O3 Cd1 C8 26.94(10) . . ?
N4 Cd1 C8 90.25(11) . . ?
N3 Cd1 C8 111.29(11) . . ?
O4 Cd1 C8 26.89(10) . . ?
O2 C1 O1 126.3(4) . . ?
O2 C1 C2 119.2(4) . . ?
O1 C1 C2 114.5(4) . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 118.3(4) . . ?
C7 C2 C1 124.0(4) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 N1 119.5(4) . . ?
C2 C7 N1 120.0(4) . . ?
O4 C8 O3 123.3(3) . . ?
O4 C8 C9 119.0(3) . . ?
O3 C8 C9 117.8(3) . . ?
O4 C8 Cd1 64.1(2) . . ?
O3 C8 Cd1 59.22(19) . . ?
C9 C8 Cd1 176.9(3) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 120.4(3) . . ?
C14 C9 C8 121.2(3) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 N2 121.1(3) . . ?
C9 C14 N2 118.3(3) . . ?
N3 C15 C16 123.1(4) . . ?
N3 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 117.0(4) . . ?
C17 C18 C20 123.8(4) . . ?
C19 C18 C20 119.1(4) . . ?
N3 C19 C18 124.9(4) . . ?
N3 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
O5 C20 C18 107.2(3) . . ?
O5 C20 H20A 110.3 . . ?
C18 C20 H20A 110.3 . . ?
O5 C20 H20B 110.3 . . ?
C18 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C23 C21 O5 115.7(4) . . ?
C23 C21 C22 119.6(4) . . ?
O5 C21 C22 124.7(4) . . ?
C23 C22 C21 119.0(4) 2_557 . ?
C23 C22 H22 120.5 2_557 . ?
C21 C22 H22 120.5 . . ?
C21 C23 C22 121.4(4) . 2_557 ?
C21 C23 H23 119.3 . . ?
C22 C23 H23 119.3 2_557 . ?
N4 C24 C25 123.4(5) . . ?
N4 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C29 120.1(4) . . ?
C26 C27 C29 122.3(4) . . ?
N4 C28 C27 124.1(4) . . ?
N4 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
O6 C29 C27 109.2(4) . . ?
O6 C29 H29A 109.8 . . ?
C27 C29 H29A 109.8 . . ?
O6 C29 H29B 109.8 . . ?
C27 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C35 119.6(4) . . ?
C31 C30 O6 117.0(4) . . ?
C35 C30 O6 123.4(4) . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 O7 114.8(4) . . ?
C32 C33 O7 124.8(4) . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.7(4) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
O7 C36 C37 108.9(3) . . ?
O7 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O7 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C41 C37 C38 117.7(4) . . ?
C41 C37 C36 123.6(4) . . ?
C38 C37 C36 118.7(4) . . ?
N5 C38 C37 123.3(4) . . ?
N5 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
N5 C39 C40 121.6(4) . . ?
N5 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C37 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C37 C41 H41 120.2 . . ?
N1 N1 C7 113.0(4) 2_666 . ?
N2 N2 C14 113.0(4) 2_657 . ?
C19 N3 C15 116.6(3) . . ?
C19 N3 Cd1 117.1(2) . . ?
C15 N3 Cd1 124.8(3) . . ?
C28 N4 C24 117.2(4) . . ?
C28 N4 Cd1 121.1(3) . . ?
C24 N4 Cd1 121.3(3) . . ?
C38 N5 C39 118.1(3) . . ?
C38 N5 Cd1 122.4(2) . 1_454 ?
C39 N5 Cd1 119.4(3) . 1_454 ?
C1 O1 Cd1 111.0(3) . . ?
C8 O3 Cd1 93.8(2) . . ?
C8 O4 Cd1 89.1(2) . . ?
C21 O5 C20 117.6(3) . . ?
C30 O6 C29 116.4(3) . . ?
C33 O7 C36 117.5(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
O2 C1 C2 C3 151.7(4) . . . . ?
O1 C1 C2 C3 -30.5(5) . . . . ?
O2 C1 C2 C7 -31.0(6) . . . . ?
O1 C1 C2 C7 146.8(4) . . . . ?
C7 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C3 C4 C5 C6 2.8(8) . . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C5 C6 C7 N1 -173.8(4) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C1 C2 C7 C6 -175.3(4) . . . . ?
C3 C2 C7 N1 174.7(4) . . . . ?
C1 C2 C7 N1 -2.6(6) . . . . ?
O1 Cd1 C8 O4 0.2(3) . . . . ?
N5 Cd1 C8 O4 -91.9(2) 1_656 . . . ?
O3 Cd1 C8 O4 179.6(4) . . . . ?
N4 Cd1 C8 O4 85.9(2) . . . . ?
N3 Cd1 C8 O4 169.9(2) . . . . ?
O1 Cd1 C8 O3 -179.4(2) . . . . ?
N5 Cd1 C8 O3 88.5(2) 1_656 . . . ?
N4 Cd1 C8 O3 -93.7(2) . . . . ?
N3 Cd1 C8 O3 -9.6(2) . . . . ?
O4 Cd1 C8 O3 -179.6(4) . . . . ?
O1 Cd1 C8 C9 -170(5) . . . . ?
N5 Cd1 C8 C9 98(5) 1_656 . . . ?
O3 Cd1 C8 C9 9(5) . . . . ?
N4 Cd1 C8 C9 -85(5) . . . . ?
N3 Cd1 C8 C9 -1(5) . . . . ?
O4 Cd1 C8 C9 -171(5) . . . . ?
O4 C8 C9 C10 -48.5(5) . . . . ?
O3 C8 C9 C10 130.6(4) . . . . ?
Cd1 C8 C9 C10 122(5) . . . . ?
O4 C8 C9 C14 133.7(4) . . . . ?
O3 C8 C9 C14 -47.2(5) . . . . ?
Cd1 C8 C9 C14 -56(5) . . . . ?
C14 C9 C10 C11 0.2(6) . . . . ?
C8 C9 C10 C11 -177.6(4) . . . . ?
C9 C10 C11 C12 -2.2(7) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C9 -2.7(5) . . . . ?
C12 C13 C14 N2 -177.7(3) . . . . ?
C10 C9 C14 C13 2.2(5) . . . . ?
C8 C9 C14 C13 -180.0(3) . . . . ?
C10 C9 C14 N2 177.4(3) . . . . ?
C8 C9 C14 N2 -4.8(5) . . . . ?
N3 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C16 C17 C18 C20 179.8(4) . . . . ?
C17 C18 C19 N3 -0.2(6) . . . . ?
C20 C18 C19 N3 179.7(4) . . . . ?
C17 C18 C20 O5 -114.7(4) . . . . ?
C19 C18 C20 O5 65.4(5) . . . . ?
C23 C21 C22 C23 0.5(7) . . . 2_557 ?
O5 C21 C22 C23 -179.5(4) . . . 2_557 ?
O5 C21 C23 C22 179.5(4) . . . 2_557 ?
C22 C21 C23 C22 -0.5(7) . . . 2_557 ?
N4 C24 C25 C26 0.0(10) . . . . ?
C24 C25 C26 C27 -2.2(10) . . . . ?
C25 C26 C27 C28 2.9(9) . . . . ?
C25 C26 C27 C29 178.7(6) . . . . ?
C26 C27 C28 N4 -1.6(7) . . . . ?
C29 C27 C28 N4 -177.5(4) . . . . ?
C28 C27 C29 O6 -119.8(5) . . . . ?
C26 C27 C29 O6 64.5(7) . . . . ?
C35 C30 C31 C32 1.5(7) . . . . ?
O6 C30 C31 C32 -179.0(4) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C31 C32 C33 C34 -3.2(7) . . . . ?
C31 C32 C33 O7 176.8(4) . . . . ?
C32 C33 C34 C35 3.5(7) . . . . ?
O7 C33 C34 C35 -176.5(4) . . . . ?
C33 C34 C35 C30 -1.2(7) . . . . ?
C31 C30 C35 C34 -1.2(7) . . . . ?
O6 C30 C35 C34 179.3(4) . . . . ?
O7 C36 C37 C41 -25.6(6) . . . . ?
O7 C36 C37 C38 155.6(4) . . . . ?
C41 C37 C38 N5 -0.8(6) . . . . ?
C36 C37 C38 N5 178.1(4) . . . . ?
N5 C39 C40 C41 0.4(8) . . . . ?
C39 C40 C41 C37 0.4(8) . . . . ?
C38 C37 C41 C40 -0.3(7) . . . . ?
C36 C37 C41 C40 -179.1(5) . . . . ?
C6 C7 N1 N1 -42.7(6) . . . 2_666 ?
C2 C7 N1 N1 144.5(5) . . . 2_666 ?
C13 C14 N2 N2 -38.1(5) . . . 2_657 ?
C9 C14 N2 N2 146.7(4) . . . 2_657 ?
C18 C19 N3 C15 0.7(6) . . . . ?
C18 C19 N3 Cd1 -165.6(3) . . . . ?
C16 C15 N3 C19 -0.8(6) . . . . ?
C16 C15 N3 Cd1 164.4(4) . . . . ?
O1 Cd1 N3 C19 162.7(3) . . . . ?
N5 Cd1 N3 C19 -99.5(3) 1_656 . . . ?
O3 Cd1 N3 C19 -11.0(3) . . . . ?
N4 Cd1 N3 C19 81.4(3) . . . . ?
O4 Cd1 N3 C19 0.1(4) . . . . ?
C8 Cd1 N3 C19 -6.7(3) . . . . ?
O1 Cd1 N3 C15 -2.4(4) . . . . ?
N5 Cd1 N3 C15 95.4(3) 1_656 . . . ?
O3 Cd1 N3 C15 -176.2(3) . . . . ?
N4 Cd1 N3 C15 -83.7(3) . . . . ?
O4 Cd1 N3 C15 -165.0(3) . . . . ?
C8 Cd1 N3 C15 -171.8(3) . . . . ?
C27 C28 N4 C24 -0.5(7) . . . . ?
C27 C28 N4 Cd1 172.3(3) . . . . ?
C25 C24 N4 C28 1.4(8) . . . . ?
C25 C24 N4 Cd1 -171.4(5) . . . . ?
O1 Cd1 N4 C28 -55.8(3) . . . . ?
N5 Cd1 N4 C28 -86(3) 1_656 . . . ?
O3 Cd1 N4 C28 155.0(3) . . . . ?
N3 Cd1 N4 C28 70.5(3) . . . . ?
O4 Cd1 N4 C28 -151.3(3) . . . . ?
C8 Cd1 N4 C28 -178.1(3) . . . . ?
O1 Cd1 N4 C24 116.7(4) . . . . ?
N5 Cd1 N4 C24 86(3) 1_656 . . . ?
O3 Cd1 N4 C24 -32.5(4) . . . . ?
N3 Cd1 N4 C24 -117.0(4) . . . . ?
O4 Cd1 N4 C24 21.2(4) . . . . ?
C8 Cd1 N4 C24 -5.6(4) . . . . ?
C37 C38 N5 C39 1.6(6) . . . . ?
C37 C38 N5 Cd1 -174.6(3) . . . 1_454 ?
C40 C39 N5 C38 -1.4(6) . . . . ?
C40 C39 N5 Cd1 174.9(4) . . . 1_454 ?
O2 C1 O1 Cd1 20.1(5) . . . . ?
C2 C1 O1 Cd1 -157.6(2) . . . . ?
N5 Cd1 O1 C1 -98.4(3) 1_656 . . . ?
O3 Cd1 O1 C1 170.1(2) . . . . ?
N4 Cd1 O1 C1 82.7(3) . . . . ?
N3 Cd1 O1 C1 2.4(3) . . . . ?
O4 Cd1 O1 C1 170.7(3) . . . . ?
C8 Cd1 O1 C1 170.6(3) . . . . ?
O4 C8 O3 Cd1 -0.5(4) . . . . ?
C9 C8 O3 Cd1 -179.5(3) . . . . ?
O1 Cd1 O3 C8 1.0(3) . . . . ?
N5 Cd1 O3 C8 -91.2(2) 1_656 . . . ?
N4 Cd1 O3 C8 86.8(2) . . . . ?
N3 Cd1 O3 C8 171.0(2) . . . . ?
O4 Cd1 O3 C8 0.2(2) . . . . ?
O3 C8 O4 Cd1 0.4(4) . . . . ?
C9 C8 O4 Cd1 179.4(3) . . . . ?
O1 Cd1 O4 C8 -179.8(2) . . . . ?
N5 Cd1 O4 C8 88.2(2) 1_656 . . . ?
O3 Cd1 O4 C8 -0.2(2) . . . . ?
N4 Cd1 O4 C8 -93.8(2) . . . . ?
N3 Cd1 O4 C8 -14.0(3) . . . . ?
C23 C21 O5 C20 166.7(4) . . . . ?
C22 C21 O5 C20 -13.3(6) . . . . ?
C18 C20 O5 C21 -155.9(3) . . . . ?
C31 C30 O6 C29 156.3(5) . . . . ?
C35 C30 O6 C29 -24.2(6) . . . . ?
C27 C29 O6 C30 -173.7(4) . . . . ?
C34 C33 O7 C36 174.4(4) . . . . ?
C32 C33 O7 C36 -5.6(6) . . . . ?
C37 C36 O7 C33 -179.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 O2 0.93 2.46 3.227(5) 139.6 .
C19 H19 O3 0.93 2.30 3.024(5) 134.6 .
C11 H11 O2 0.93 2.49 3.413(6) 174.5 1_545

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 992502'
