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

#######################################################################
#
#                 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         C27H22N4O8Zn
_chemical_formula_sum            'C27 H22 N4 O8 Zn'
_chemical_formula_weight         595.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.8024(13)
_cell_length_b                   15.776(3)
_cell_length_c                   22.417(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.022(3)
_cell_angle_gamma                90.00
_cell_volume                     2717.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2455
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      21.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_T_max  0.8462
_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 area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10949
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4552
_reflns_number_gt                2333
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During refinement of 1, one oxygen atom was split over two sites (O8A and O8B), and their occupancies were fixed at 0.5.
 the differences of the anisotropic displacement parameters along chemical bonds, so delu 0.0001 0.0002 zn1 o4 delu 0.001 0.002 zn1 o3 were uesd.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4552
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Zn1 Zn 0.28045(10) 0.83158(5) 0.20284(3) 0.0364(2) Uani 1 1 d . . .
O1 O 0.2840(9) 1.0120(4) 0.1392(3) 0.085(2) Uani 1 1 d . . .
O2 O 0.4121(7) 0.9369(3) 0.2171(2) 0.0490(12) Uani 1 1 d . . .
N2 N 0.0795(7) 0.8543(3) 0.2459(2) 0.0394(13) Uani 1 1 d . . .
N3 N -0.0834(7) 0.8559(3) 0.3174(2) 0.0387(13) Uani 1 1 d . . .
C5 C 0.3970(10) 1.0009(5) 0.1842(4) 0.0518(19) Uani 1 1 d . . .
O5 O -0.0223(8) 1.0379(4) 0.4277(2) 0.0680(17) Uani 1 1 d . . .
C6 C 0.5314(9) 1.0691(4) 0.2027(3) 0.0388(16) Uani 1 1 d . . .
O6 O 0.2081(8) 0.9923(5) 0.4887(2) 0.0761(18) Uani 1 1 d . . .
H6A H 0.1441 0.9798 0.5173 0.091 Uiso 1 1 d R . .
C7 C 0.6408(10) 1.0911(5) 0.1628(3) 0.0512(19) Uani 1 1 d . . .
H7A H 0.6212 1.0683 0.1240 0.061 Uiso 1 1 calc R . .
C8 C 0.7776(10) 1.1458(5) 0.1795(4) 0.054(2) Uani 1 1 d . . .
H8A H 0.8485 1.1607 0.1518 0.065 Uiso 1 1 calc R . .
C9 C 0.8097(9) 1.1787(4) 0.2379(3) 0.0444(17) Uani 1 1 d . . .
C10 C 0.7008(10) 1.1584(4) 0.2763(3) 0.0469(18) Uani 1 1 d . . .
H10A H 0.7205 1.1829 0.3146 0.056 Uiso 1 1 calc R . .
C11 C 0.5601(9) 1.1027(4) 0.2621(3) 0.0426(17) Uani 1 1 d . . .
C12 C 0.4507(9) 1.0825(4) 0.3067(3) 0.0397(16) Uani 1 1 d . . .
C13 C 0.2694(10) 1.0801(5) 0.2916(3) 0.0477(18) Uani 1 1 d . . .
H13A H 0.2161 1.0913 0.2519 0.057 Uiso 1 1 calc R . .
C14 C 0.1681(10) 1.0615(5) 0.3347(3) 0.0489(18) Uani 1 1 d . . .
H14A H 0.0475 1.0608 0.3239 0.059 Uiso 1 1 calc R . .
C15 C 0.2447(10) 1.0437(4) 0.3936(3) 0.0438(17) Uani 1 1 d . . .
C16 C 0.4261(10) 1.0452(5) 0.4097(3) 0.052(2) Uani 1 1 d . . .
H16A H 0.4794 1.0321 0.4490 0.063 Uiso 1 1 calc R . .
C17 C 0.5249(10) 1.0663(5) 0.3665(3) 0.0516(19) Uani 1 1 d . . .
H17A H 0.6451 1.0699 0.3779 0.062 Uiso 1 1 calc R . .
C18 C 0.1362(11) 1.0234(5) 0.4394(3) 0.0494(19) Uani 1 1 d . . .
C19 C -0.0580(10) 0.9086(5) 0.2302(3) 0.0507(19) Uani 1 1 d . . .
H19A H -0.0785 0.9402 0.1946 0.061 Uiso 1 1 calc R . .
C20 C -0.1591(10) 0.9102(5) 0.2727(3) 0.0492(19) Uani 1 1 d . . .
H20A H -0.2601 0.9418 0.2720 0.059 Uiso 1 1 calc R . .
C21 C 0.0592(9) 0.8217(5) 0.2990(3) 0.0431(17) Uani 1 1 d . . .
H21A H 0.1321 0.7814 0.3205 0.052 Uiso 1 1 calc R . .
C22 C -0.1425(9) 0.8341(4) 0.3727(3) 0.0410(16) Uani 1 1 d . . .
C23 C -0.0380(11) 0.7916(5) 0.4171(3) 0.055(2) Uani 1 1 d . . .
H23A H 0.0768 0.7809 0.4132 0.066 Uiso 1 1 calc R . .
C24 C -0.0966(11) 0.7638(5) 0.4675(3) 0.059(2) Uani 1 1 d . . .
H24A H -0.0241 0.7324 0.4967 0.071 Uiso 1 1 calc R . .
C25 C -0.2668(9) 0.7829(4) 0.4750(3) 0.0416(17) Uani 1 1 d . . .
C26 C -0.3716(10) 0.8270(5) 0.4304(3) 0.0471(17) Uani 1 1 d . . .
H26A H -0.4850 0.8398 0.4348 0.057 Uiso 1 1 calc R . .
C27 C -0.3120(10) 0.8529(4) 0.3788(3) 0.0445(18) Uani 1 1 d . . .
H27A H -0.3846 0.8825 0.3486 0.053 Uiso 1 1 calc R . .
O8B O -0.652(3) 0.9615(12) 0.0195(6) 0.199(10) Uani 0.663(15) 1 d P A 1
O8A O -0.383(2) 0.8810(11) 0.0863(9) 0.083(8) Uani 0.337(15) 1 d P A 2
O7 O 0.3221(9) 0.6864(4) 0.3833(3) 0.0823(19) Uani 1 1 d . . .
C1 C 0.9620(11) 1.2359(5) 0.2591(4) 0.058(2) Uani 1 1 d . . .
O4 O 1.0727(7) 1.2496(3) 0.2265(3) 0.0731(18) Uani 1 1 d . . .
O3 O 0.9766(9) 1.2676(4) 0.3105(3) 0.080(2) Uani 1 1 d . . .
N4 N -0.3281(8) 0.7523(4) 0.5269(2) 0.0436(14) Uani 1 1 d . . .
C4 C -0.2346(10) 0.7392(4) 0.5818(3) 0.0451(18) Uani 1 1 d . . .
H4A H -0.1165 0.7513 0.5922 0.054 Uiso 1 1 calc R . .
C2 C -0.4959(11) 0.7250(6) 0.5298(4) 0.065(2) Uani 1 1 d . . .
H2A H -0.5925 0.7268 0.4990 0.078 Uiso 1 1 calc R . .
N1 N -0.3282(9) 0.7073(4) 0.6195(3) 0.0486(15) Uani 1 1 d . . .
C3 C -0.4898(12) 0.6952(7) 0.5871(4) 0.075(3) Uani 1 1 d . . .
H3A H -0.5822 0.6703 0.6017 0.090 Uiso 1 1 calc R . .


_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
Zn1 O2 1.950(5) . ?
Zn1 N1 2.009(6) 4_675 ?
Zn1 N2 2.012(5) . ?
Zn1 O4 2.205(6) 2_645 ?
Zn1 O3 2.213(7) 2_645 ?
Zn1 C1 2.539(8) 2_645 ?
O1 C5 1.231(9) . ?
O2 C5 1.243(9) . ?
N2 C21 1.330(8) . ?
N2 C19 1.370(9) . ?
N3 C21 1.364(8) . ?
N3 C20 1.372(8) . ?
N3 C22 1.438(8) . ?
C5 C6 1.509(10) . ?
O5 C18 1.240(9) . ?
C6 C7 1.383(9) . ?
C6 C11 1.415(9) . ?
O6 C18 1.250(9) . ?
C7 C8 1.373(10) . ?
C8 C9 1.390(11) . ?
C9 C10 1.349(9) . ?
C9 C1 1.502(10) . ?
C10 C11 1.398(10) . ?
C11 C12 1.459(9) . ?
C12 C17 1.388(9) . ?
C12 C13 1.397(10) . ?
C13 C14 1.383(10) . ?
C14 C15 1.380(10) . ?
C15 C16 1.398(11) . ?
C15 C18 1.475(10) . ?
C16 C17 1.378(10) . ?
C19 C20 1.338(10) . ?
C22 C23 1.349(10) . ?
C22 C27 1.385(9) . ?
C23 C24 1.363(9) . ?
C24 C25 1.400(11) . ?
C25 C26 1.366(10) . ?
C25 N4 1.418(8) . ?
C26 C27 1.381(9) . ?
C1 O3 1.243(10) . ?
C1 O4 1.243(10) . ?
C1 Zn1 2.539(8) 2_655 ?
O4 Zn1 2.205(6) 2_655 ?
O3 Zn1 2.213(7) 2_655 ?
N4 C4 1.334(9) . ?
N4 C2 1.391(10) . ?
C4 N1 1.309(8) . ?
C2 C3 1.359(10) . ?
N1 C3 1.355(11) . ?
N1 Zn1 2.009(6) 4_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N1 122.5(2) . 4_675 ?
O2 Zn1 N2 101.6(2) . . ?
N1 Zn1 N2 105.3(2) 4_675 . ?
O2 Zn1 O4 100.9(2) . 2_645 ?
N1 Zn1 O4 124.8(2) 4_675 2_645 ?
N2 Zn1 O4 96.4(2) . 2_645 ?
O2 Zn1 O3 88.4(2) . 2_645 ?
N1 Zn1 O3 88.1(2) 4_675 2_645 ?
N2 Zn1 O3 154.6(2) . 2_645 ?
O4 Zn1 O3 58.6(2) 2_645 2_645 ?
O2 Zn1 C1 95.1(2) . 2_645 ?
N1 Zn1 C1 108.2(3) 4_675 2_645 ?
N2 Zn1 C1 125.6(3) . 2_645 ?
O4 Zn1 C1 29.3(3) 2_645 2_645 ?
O3 Zn1 C1 29.3(2) 2_645 2_645 ?
C5 O2 Zn1 127.0(5) . . ?
C21 N2 C19 105.2(6) . . ?
C21 N2 Zn1 125.8(5) . . ?
C19 N2 Zn1 129.0(5) . . ?
C21 N3 C20 107.2(5) . . ?
C21 N3 C22 124.6(6) . . ?
C20 N3 C22 128.2(6) . . ?
O1 C5 O2 125.5(7) . . ?
O1 C5 C6 119.2(7) . . ?
O2 C5 C6 115.3(7) . . ?
C7 C6 C11 120.0(6) . . ?
C7 C6 C5 118.6(6) . . ?
C11 C6 C5 120.9(6) . . ?
C8 C7 C6 121.3(7) . . ?
C7 C8 C9 119.6(7) . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 C1 119.5(7) . . ?
C8 C9 C1 121.7(7) . . ?
C9 C10 C11 124.1(7) . . ?
C10 C11 C6 116.0(6) . . ?
C10 C11 C12 120.8(6) . . ?
C6 C11 C12 123.2(6) . . ?
C17 C12 C13 117.7(7) . . ?
C17 C12 C11 120.5(7) . . ?
C13 C12 C11 121.8(6) . . ?
C14 C13 C12 120.9(7) . . ?
C15 C14 C13 120.5(8) . . ?
C14 C15 C16 119.6(7) . . ?
C14 C15 C18 120.3(7) . . ?
C16 C15 C18 120.1(7) . . ?
C17 C16 C15 119.2(7) . . ?
C16 C17 C12 122.1(7) . . ?
O5 C18 O6 122.5(7) . . ?
O5 C18 C15 119.0(7) . . ?
O6 C18 C15 118.5(7) . . ?
C20 C19 N2 111.1(6) . . ?
C19 C20 N3 106.1(6) . . ?
N2 C21 N3 110.4(6) . . ?
C23 C22 C27 119.9(6) . . ?
C23 C22 N3 120.8(6) . . ?
C27 C22 N3 119.2(6) . . ?
C22 C23 C24 121.6(7) . . ?
C23 C24 C25 119.5(7) . . ?
C26 C25 C24 118.8(6) . . ?
C26 C25 N4 122.0(6) . . ?
C24 C25 N4 119.2(7) . . ?
C25 C26 C27 121.1(7) . . ?
C26 C27 C22 119.0(7) . . ?
O3 C1 O4 120.9(8) . . ?
O3 C1 C9 118.4(9) . . ?
O4 C1 C9 120.7(8) . . ?
O3 C1 Zn1 60.6(5) . 2_655 ?
O4 C1 Zn1 60.3(4) . 2_655 ?
C9 C1 Zn1 178.9(6) . 2_655 ?
C1 O4 Zn1 90.4(6) . 2_655 ?
C1 O3 Zn1 90.1(6) . 2_655 ?
C4 N4 C2 106.0(6) . . ?
C4 N4 C25 127.1(6) . . ?
C2 N4 C25 126.8(6) . . ?
N1 C4 N4 112.2(7) . . ?
C3 C2 N4 105.8(7) . . ?
C4 N1 C3 106.3(6) . . ?
C4 N1 Zn1 121.7(6) . 4_576 ?
C3 N1 Zn1 131.2(5) . 4_576 ?
N1 C3 C2 109.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.850
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.850
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 1012794'
#######################################################################
#
#                 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         'C15 H10 O8 Zn2, H2 O '
_chemical_formula_sum            'C15 H12 O9 Zn2'
_chemical_formula_weight         466.99

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '

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

_cell_length_a                   20.2193(4)
_cell_length_b                   6.57160(10)
_cell_length_c                   27.9350(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3711.81(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    483
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      19.63


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_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    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_T_max  0.6215
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.750 -0.054 0.116 207.4 22.5
2 0.250 -0.042 0.384 207.4 21.2
3 0.750 -0.022 0.616 207.4 22.4
4 0.250 -0.042 0.884 207.4 21.1
_platon_squeeze_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 area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17375
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3270
_reflns_number_gt                2285
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt,1999)'
_computing_publication_material  SHELXL

_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)+(0.0604P)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         3270
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1125(3) 0.8624(8) 0.72648(18) 0.0285(12) Uani 1 1 d . . .
C2 C 0.0806(3) 0.8434(8) 0.77499(17) 0.0273(12) Uani 1 1 d . . .
C3 C 0.0443(3) 0.6734(8) 0.78664(19) 0.0384(15) Uani 1 1 d . . .
C4 C 0.0184(3) 0.6510(9) 0.83293(18) 0.0372(14) Uani 1 1 d . . .
H16 H -0.0055 0.5349 0.8409 0.045 Uiso 1 1 calc R . .
C5 C 0.0285(3) 0.8025(8) 0.86704(17) 0.0286(12) Uani 1 1 d . . .
C6 C 0.0653(3) 0.9718(8) 0.85492(19) 0.0363(14) Uani 1 1 d . . .
H18 H 0.0730 1.0720 0.8778 0.044 Uiso 1 1 calc R . .
C7 C 0.0908(3) 0.9947(8) 0.8094(2) 0.0395(15) Uani 1 1 d . . .
H23 H 0.1148 1.1109 0.8016 0.047 Uiso 1 1 calc R . .
H25 H 0.0367 0.5731 0.7636 0.047 Uiso 1 1 d R . .
C8 C 0.0035(2) 0.7751(7) 0.91737(16) 0.0226(11) Uani 1 1 d . . .
C9 C -0.0625(3) 0.7325(7) 0.92632(16) 0.0235(11) Uani 1 1 d . . .
C10 C -0.0840(3) 0.7037(7) 0.97360(16) 0.0245(12) Uani 1 1 d . . .
H10 H -0.1280 0.6737 0.9800 0.029 Uiso 1 1 calc R . .
C11 C -0.0387(3) 0.7205(7) 1.01072(17) 0.0268(12) Uani 1 1 d . . .
H15 H -0.0528 0.7015 1.0421 0.032 Uiso 1 1 calc R . .
C12 C 0.0266(3) 0.7647(7) 1.00213(17) 0.0244(11) Uani 1 1 d . . .
C13 C 0.0476(3) 0.7911(8) 0.95553(17) 0.0293(12) Uani 1 1 d . . .
H11 H 0.0919 0.8201 0.9495 0.035 Uiso 1 1 calc R . .
C14 C -0.1140(2) 0.7225(8) 0.88752(17) 0.0251(12) Uani 1 1 d . . .
C15 C 0.0749(3) 0.7832(8) 1.04246(19) 0.0332(13) Uani 1 1 d . . .
O1 O 0.15818(19) 0.9917(6) 0.72201(12) 0.0381(10) Uani 1 1 d . . .
O2 O 0.09193(19) 0.7445(5) 0.69413(12) 0.0344(9) Uani 1 1 d . . .
O3 O -0.12538(18) 0.8801(5) 0.86223(11) 0.0319(9) Uani 1 1 d . . .
O4 O -0.14550(18) 0.5608(5) 0.88209(12) 0.0295(9) Uani 1 1 d . . .
O5 O 0.0509(2) 0.7682(5) 1.08452(12) 0.0393(10) Uani 1 1 d . . .
O6 O 0.1347(2) 0.8121(6) 1.03492(14) 0.0459(11) Uani 1 1 d . . .
O7 O 0.22172(17) 0.7262(5) 0.63696(11) 0.0224(8) Uani 1 1 d . . .
H7A H 0.2437 0.7864 0.6084 0.034 Uiso 1 1 d R . .
O8 O 0.2947(2) 0.9344(7) 0.71739(13) 0.0520(12) Uani 1 1 d . . .
H8B H 0.3373 0.9479 0.7026 0.078 Uiso 1 1 d R . .
H8C H 0.2882 0.7959 0.7273 0.078 Uiso 1 1 d R . .
Zn1 Zn 0.12331(3) 0.68965(9) 0.628511(19) 0.0275(2) Uani 1 1 d . . .
Zn2 Zn 0.22132(3) 1.01403(9) 0.66775(2) 0.02656(19) Uani 1 1 d . . .
O1W O 0.2630(2) 0.8650(8) 0.54620(15) 0.0670(14) Uani 1 1 d . . .
H1B H 0.2638 0.9943 0.5466 0.100 Uiso 1 1 d R . .
H1A H 0.2387 0.8389 0.5221 0.100 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.261(6) . ?
C1 O1 1.261(6) . ?
C1 C2 1.506(7) . ?
C2 C3 1.376(7) . ?
C2 C7 1.398(7) . ?
C3 C4 1.403(7) . ?
C3 H25 0.9339 . ?
C4 C5 1.393(7) . ?
C4 H16 0.9300 . ?
C5 C6 1.381(7) . ?
C5 C8 1.505(6) . ?
C6 C7 1.381(7) . ?
C6 H18 0.9300 . ?
C7 H23 0.9300 . ?
C8 C9 1.387(7) . ?
C8 C13 1.394(6) . ?
C9 C10 1.403(6) . ?
C9 C14 1.505(7) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(7) . ?
C11 H15 0.9300 . ?
C12 C13 1.380(7) . ?
C12 C15 1.496(7) . ?
C13 H11 0.9300 . ?
C14 O4 1.247(6) . ?
C14 O3 1.275(6) . ?
C15 O6 1.242(7) . ?
C15 O5 1.275(6) . ?
O1 Zn2 1.987(4) . ?
O2 Zn1 1.973(3) . ?
O3 Zn1 2.051(4) 3_556 ?
O4 Zn2 2.094(4) 3_546 ?
O5 Zn1 1.932(4) 7_576 ?
O7 Zn2 2.003(3) 8_655 ?
O7 Zn1 2.018(3) . ?
O7 Zn2 2.078(3) . ?
O7 H7A 0.9961 . ?
O8 Zn2 2.096(4) . ?
O8 H8B 0.9600 . ?
O8 H8C 0.9600 . ?
Zn1 O5 1.932(4) 7_575 ?
Zn1 O3 2.051(4) 3_546 ?
Zn1 Zn2 3.1101(8) . ?
Zn2 O7 2.003(3) 8_665 ?
Zn2 O4 2.094(4) 3_556 ?
O1W H1B 0.8502 . ?
O1W H1A 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 C2 117.3(5) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H25 119.9 . . ?
C4 C3 H25 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H16 120.0 . . ?
C3 C4 H16 120.0 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 C8 120.4(4) . . ?
C4 C5 C8 120.3(5) . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H18 119.5 . . ?
C7 C6 H18 119.5 . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H23 120.0 . . ?
C2 C7 H23 120.0 . . ?
C9 C8 C13 119.6(4) . . ?
C9 C8 C5 121.0(4) . . ?
C13 C8 C5 119.4(4) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 C14 123.1(4) . . ?
C10 C9 C14 117.3(4) . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H15 119.3 . . ?
C10 C11 H15 119.3 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 C15 120.9(5) . . ?
C13 C12 C15 120.0(5) . . ?
C12 C13 C8 121.0(5) . . ?
C12 C13 H11 119.5 . . ?
C8 C13 H11 119.5 . . ?
O4 C14 O3 122.2(5) . . ?
O4 C14 C9 118.6(5) . . ?
O3 C14 C9 119.2(4) . . ?
O6 C15 O5 122.6(5) . . ?
O6 C15 C12 121.3(5) . . ?
O5 C15 C12 116.1(5) . . ?
C1 O1 Zn2 126.6(3) . . ?
C1 O2 Zn1 132.2(3) . . ?
C14 O3 Zn1 137.1(3) . 3_556 ?
C14 O4 Zn2 125.4(3) . 3_546 ?
C15 O5 Zn1 106.6(4) . 7_576 ?
Zn2 O7 Zn1 122.30(16) 8_655 . ?
Zn2 O7 Zn2 117.27(15) 8_655 . ?
Zn1 O7 Zn2 98.80(14) . . ?
Zn2 O7 H7A 111.4 8_655 . ?
Zn1 O7 H7A 113.2 . . ?
Zn2 O7 H7A 88.4 . . ?
Zn2 O8 H8B 109.1 . . ?
Zn2 O8 H8C 109.3 . . ?
H8B O8 H8C 109.5 . . ?
O5 Zn1 O2 108.73(16) 7_575 . ?
O5 Zn1 O7 143.58(15) 7_575 . ?
O2 Zn1 O7 100.76(14) . . ?
O5 Zn1 O3 103.77(14) 7_575 3_546 ?
O2 Zn1 O3 94.05(14) . 3_546 ?
O7 Zn1 O3 94.77(14) . 3_546 ?
O5 Zn1 Zn2 127.51(11) 7_575 . ?
O2 Zn1 Zn2 75.65(11) . . ?
O7 Zn1 Zn2 41.32(9) . . ?
O3 Zn1 Zn2 128.49(10) 3_546 . ?
O1 Zn2 O7 138.46(15) . 8_665 ?
O1 Zn2 O7 104.54(14) . . ?
O7 Zn2 O7 116.98(13) 8_665 . ?
O1 Zn2 O4 92.73(15) . 3_556 ?
O7 Zn2 O4 91.90(14) 8_665 3_556 ?
O7 Zn2 O4 82.02(13) . 3_556 ?
O1 Zn2 O8 86.07(16) . . ?
O7 Zn2 O8 92.94(15) 8_665 . ?
O7 Zn2 O8 92.51(15) . . ?
O4 Zn2 O8 173.93(16) 3_556 . ?
O1 Zn2 Zn1 78.98(11) . . ?
O7 Zn2 Zn1 133.80(9) 8_665 . ?
O7 Zn2 Zn1 39.88(9) . . ?
O4 Zn2 Zn1 53.11(10) 3_556 . ?
O8 Zn2 Zn1 120.84(13) . . ?
H1B O1W H1A 102.8 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.100


_database_code_depnum_ccdc_archive 'CCDC 1012795'
#######################################################################
#
#                 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         C30H23Cd3N0O17
_chemical_formula_sum            'C30 H23 Cd3 N0 O17'
_chemical_formula_weight         992.68

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   C2/c

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

_cell_length_a                   29.778(2)
_cell_length_b                   6.6754(5)
_cell_length_c                   19.4782(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.6230(10)
_cell_angle_gamma                90.00
_cell_volume                     3547.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2817
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1932
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_T_max  0.7812
_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 area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9277
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         26.40
_reflns_number_total             3603
_reflns_number_gt                2734
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 isor 0.001 o9
;

_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)+(0.0854P)²+15.0716P] 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         3603
_refine_ls_number_parameters     232
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.96223(8) 0.2500 0.02297(18) Uani 1 2 d S . .
Cd2 Cd 0.103382(14) 0.95854(6) 0.35327(3) 0.03305(18) Uani 1 1 d . . .
O1 O 0.42363(13) 0.8770(6) 0.6678(2) 0.0293(8) Uani 1 1 d . . .
C1 C 0.40053(19) 1.0389(8) 0.6463(3) 0.0208(11) Uani 1 1 d . . .
O2 O 0.42071(13) 1.2032(6) 0.6722(2) 0.0312(9) Uani 1 1 d . . .
C2 C 0.3483(2) 1.0311(7) 0.5917(3) 0.0226(11) Uani 1 1 d . . .
O3 O 0.47695(14) 1.1309(7) 0.3410(2) 0.0364(9) Uani 1 1 d . . .
O4 O 0.47708(15) 0.8015(7) 0.3410(2) 0.0376(10) Uani 1 1 d . . .
C4 C 0.2631(2) 1.0342(8) 0.5704(3) 0.0290(12) Uani 1 1 d . . .
H4 H 0.2389 1.0481 0.5888 0.035 Uiso 1 1 calc R . .
O5 O 0.18629(15) 0.9495(7) 0.3746(2) 0.0398(11) Uani 1 1 d . . .
C5 C 0.2504(2) 0.9956(8) 0.4955(3) 0.0236(11) Uani 1 1 d . . .
O6 O 0.16506(14) 1.0002(6) 0.4685(2) 0.0338(9) Uani 1 1 d . . .
C6 C 0.2864(2) 0.9768(8) 0.4685(3) 0.0259(11) Uani 1 1 d . . .
H6 H 0.2776 0.9521 0.4178 0.031 Uiso 1 1 calc R . .
C7 C 0.3359(2) 0.9940(8) 0.5158(3) 0.0236(11) Uani 1 1 d . . .
O7 O 0.03863(19) 0.9662(7) 0.3877(4) 0.0566(14) Uani 1 1 d . . .
H7B H 0.0412 0.8561 0.4208 0.068 Uiso 1 1 d R . .
H7A H 0.0390 1.0901 0.4130 0.068 Uiso 1 1 d R . .
C8 C 0.19761(19) 0.9802(7) 0.4429(3) 0.0287(13) Uani 1 1 d . . .
C3 C 0.3122(2) 1.0524(8) 0.6185(3) 0.0269(12) Uani 1 1 d . . .
H3 H 0.3208 1.0791 0.6690 0.032 Uiso 1 1 calc R . .
O8 O 0.0831(2) 0.9489(8) 0.2298(3) 0.0668(17) Uani 1 1 d . . .
H8A H 0.1046 0.9510 0.2079 0.080 Uiso 1 1 d R . .
H8B H 0.0482 0.9412 0.2040 0.080 Uiso 1 1 d R . .
C9 C 0.37340(19) 0.9795(8) 0.4831(3) 0.0261(11) Uani 1 1 d . . .
C10 C 0.3776(3) 0.8081(10) 0.4460(4) 0.0450(16) Uani 1 1 d . . .
H10 H 0.3587 0.6963 0.4449 0.054 Uiso 1 1 calc R . .
C11 C 0.4097(3) 0.8017(10) 0.4107(4) 0.0460(17) Uani 1 1 d . . .
H11 H 0.4126 0.6846 0.3868 0.055 Uiso 1 1 calc R . .
C12 C 0.4376(2) 0.9667(8) 0.4104(3) 0.0282(12) Uani 1 1 d . . .
C13 C 0.4338(2) 1.1379(9) 0.4474(3) 0.0365(14) Uani 1 1 d . . .
H13 H 0.4521 1.2507 0.4470 0.044 Uiso 1 1 calc R . .
C14 C 0.4030(2) 1.1427(10) 0.4851(3) 0.0381(14) Uani 1 1 d . . .
H14 H 0.4022 1.2563 0.5122 0.046 Uiso 1 1 calc R . .
C15 C 0.46617(19) 0.9657(9) 0.3623(3) 0.0271(12) Uani 1 1 d . . .
O9 O 0.1852(10) 0.818(5) 0.2110(15) 0.195(10) Uani 0.50 1 d PU . .


_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 2.393(4) . ?
Cd1 O4 2.393(4) 2_655 ?
Cd1 O3 2.419(4) . ?
Cd1 O3 2.419(4) 2_655 ?
Cd1 O1 2.443(4) 5_676 ?
Cd1 O1 2.443(4) 6_575 ?
Cd1 O2 2.494(4) 5_676 ?
Cd1 O2 2.494(4) 6_575 ?
Cd1 C15 2.751(5) . ?
Cd1 C15 2.751(5) 2_655 ?
Cd2 O8 2.233(5) . ?
Cd2 O6 2.277(4) . ?
Cd2 O7 2.282(5) . ?
Cd2 O5 2.334(4) . ?
Cd2 O1 2.359(4) 7_566 ?
Cd2 O2 2.361(4) 7_576 ?
Cd2 C8 2.649(5) . ?
O1 C1 1.259(6) . ?
O1 Cd2 2.359(4) 7_566 ?
O1 Cd1 2.443(4) 5_676 ?
C1 O2 1.256(6) . ?
C1 C2 1.493(7) . ?
O2 Cd2 2.361(4) 7_576 ?
O2 Cd1 2.494(4) 5_676 ?
C2 C3 1.376(8) . ?
C2 C7 1.394(8) . ?
O3 C15 1.265(7) . ?
O4 C15 1.261(7) . ?
C4 C5 1.376(8) . ?
C4 C3 1.391(8) . ?
O5 C8 1.251(7) . ?
C5 C6 1.378(8) . ?
C5 C8 1.497(7) . ?
O6 C8 1.263(7) . ?
C6 C7 1.394(8) . ?
C7 C9 1.496(8) . ?
C9 C10 1.385(8) . ?
C9 C14 1.392(8) . ?
C10 C11 1.384(9) . ?
C11 C12 1.380(8) . ?
C12 C13 1.379(8) . ?
C12 C15 1.497(8) . ?
C13 C14 1.387(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 126.7(2) . 2_655 ?
O4 Cd1 O3 54.39(14) . . ?
O4 Cd1 O3 178.91(15) 2_655 . ?
O4 Cd1 O3 178.91(15) . 2_655 ?
O4 Cd1 O3 54.39(14) 2_655 2_655 ?
O3 Cd1 O3 124.5(2) . 2_655 ?
O4 Cd1 O1 100.31(14) . 5_676 ?
O4 Cd1 O1 102.43(13) 2_655 5_676 ?
O3 Cd1 O1 77.21(13) . 5_676 ?
O3 Cd1 O1 79.19(13) 2_655 5_676 ?
O4 Cd1 O1 102.43(13) . 6_575 ?
O4 Cd1 O1 100.31(14) 2_655 6_575 ?
O3 Cd1 O1 79.19(13) . 6_575 ?
O3 Cd1 O1 77.21(13) 2_655 6_575 ?
O1 Cd1 O1 127.87(18) 5_676 6_575 ?
O4 Cd1 O2 80.40(14) . 5_676 ?
O4 Cd1 O2 76.68(14) 2_655 5_676 ?
O3 Cd1 O2 103.81(13) . 5_676 ?
O3 Cd1 O2 99.99(13) 2_655 5_676 ?
O1 Cd1 O2 52.45(12) 5_676 5_676 ?
O1 Cd1 O2 176.79(12) 6_575 5_676 ?
O4 Cd1 O2 76.68(14) . 6_575 ?
O4 Cd1 O2 80.40(14) 2_655 6_575 ?
O3 Cd1 O2 99.99(13) . 6_575 ?
O3 Cd1 O2 103.81(13) 2_655 6_575 ?
O1 Cd1 O2 176.79(12) 5_676 6_575 ?
O1 Cd1 O2 52.45(12) 6_575 6_575 ?
O2 Cd1 O2 127.44(17) 5_676 6_575 ?
O4 Cd1 C15 27.25(15) . . ?
O4 Cd1 C15 153.71(17) 2_655 . ?
O3 Cd1 C15 27.36(15) . . ?
O3 Cd1 C15 151.68(16) 2_655 . ?
O1 Cd1 C15 90.96(14) 5_676 . ?
O1 Cd1 C15 88.61(14) 6_575 . ?
O2 Cd1 C15 94.59(14) 5_676 . ?
O2 Cd1 C15 85.84(15) 6_575 . ?
O4 Cd1 C15 153.71(16) . 2_655 ?
O4 Cd1 C15 27.25(15) 2_655 2_655 ?
O3 Cd1 C15 151.68(16) . 2_655 ?
O3 Cd1 C15 27.36(15) 2_655 2_655 ?
O1 Cd1 C15 88.61(14) 5_676 2_655 ?
O1 Cd1 C15 90.96(14) 6_575 2_655 ?
O2 Cd1 C15 85.84(15) 5_676 2_655 ?
O2 Cd1 C15 94.59(14) 6_575 2_655 ?
C15 Cd1 C15 179.0(2) . 2_655 ?
O8 Cd2 O6 145.9(2) . . ?
O8 Cd2 O7 115.0(2) . . ?
O6 Cd2 O7 98.62(19) . . ?
O8 Cd2 O5 90.0(2) . . ?
O6 Cd2 O5 56.64(15) . . ?
O7 Cd2 O5 154.98(19) . . ?
O8 Cd2 O1 81.90(16) . 7_566 ?
O6 Cd2 O1 111.81(13) . 7_566 ?
O7 Cd2 O1 78.66(15) . 7_566 ?
O5 Cd2 O1 105.59(14) . 7_566 ?
O8 Cd2 O2 82.68(17) . 7_576 ?
O6 Cd2 O2 98.50(13) . 7_576 ?
O7 Cd2 O2 79.58(15) . 7_576 ?
O5 Cd2 O2 105.82(14) . 7_576 ?
O1 Cd2 O2 144.84(12) 7_566 7_576 ?
O8 Cd2 C8 118.0(2) . . ?
O6 Cd2 C8 28.45(17) . . ?
O7 Cd2 C8 127.0(2) . . ?
O5 Cd2 C8 28.19(17) . . ?
O1 Cd2 C8 111.34(14) 7_566 . ?
O2 Cd2 C8 103.81(14) 7_576 . ?
C1 O1 Cd2 130.8(3) . 7_566 ?
C1 O1 Cd1 94.7(3) . 5_676 ?
Cd2 O1 Cd1 133.95(16) 7_566 5_676 ?
O2 C1 O1 120.4(5) . . ?
O2 C1 C2 120.8(5) . . ?
O1 C1 C2 118.8(5) . . ?
C1 O2 Cd2 134.0(3) . 7_576 ?
C1 O2 Cd1 92.4(3) . 5_676 ?
Cd2 O2 Cd1 133.24(15) 7_576 5_676 ?
C3 C2 C7 120.3(5) . . ?
C3 C2 C1 118.3(5) . . ?
C7 C2 C1 121.3(5) . . ?
C15 O3 Cd1 91.1(3) . . ?
C15 O4 Cd1 92.4(3) . . ?
C5 C4 C3 119.9(5) . . ?
C8 O5 Cd2 90.0(3) . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 C8 120.4(5) . . ?
C6 C5 C8 119.8(5) . . ?
C8 O6 Cd2 92.3(3) . . ?
C5 C6 C7 121.2(5) . . ?
C6 C7 C2 118.5(5) . . ?
C6 C7 C9 118.9(5) . . ?
C2 C7 C9 122.5(5) . . ?
O5 C8 O6 121.0(5) . . ?
O5 C8 C5 120.1(5) . . ?
O6 C8 C5 118.9(5) . . ?
O5 C8 Cd2 61.8(3) . . ?
O6 C8 Cd2 59.2(3) . . ?
C5 C8 Cd2 178.1(4) . . ?
C2 C3 C4 120.4(5) . . ?
C10 C9 C14 118.2(5) . . ?
C10 C9 C7 121.0(5) . . ?
C14 C9 C7 120.7(5) . . ?
C11 C10 C9 120.6(6) . . ?
C12 C11 C10 120.9(6) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 C15 121.0(5) . . ?
C11 C12 C15 119.5(5) . . ?
C12 C13 C14 120.3(5) . . ?
C13 C14 C9 120.9(5) . . ?
O4 C15 O3 121.1(5) . . ?
O4 C15 C12 119.8(5) . . ?
O3 C15 C12 119.0(5) . . ?
O4 C15 Cd1 60.3(3) . . ?
O3 C15 Cd1 61.5(3) . . ?
C12 C15 Cd1 168.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.137
_database_code_depnum_ccdc_archive 'CCDC 1012796'
#######################################################################
#
#                 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_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C136 H80 Cd12 N8 O48), O'
_chemical_formula_sum            'C34 H20 Cd3 N2 O13'
_chemical_formula_weight         1001.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.0131(12)
_cell_length_b                   24.639(3)
_cell_length_c                   13.7618(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.151(2)
_cell_angle_gamma                90
_cell_volume                     3207.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2275
_reflns_number_total             3457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C16 \\sim C18: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C16 \\sim N1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C17) = Uanis(C18)
4. Others
 Fixed Sof: C18(0.65) H18A(0.65) H18B(0.65) H18C(0.65) C17(0.35) H17A(0.35)
 H17B(0.35) H17C(0.35)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C9(H9), C5(H5), C6(H6), C13(H13), C12(H12)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.68114(3) 0.7500 0.0271(2) Uani 1 2 d S T P . .
Cd2 Cd 0.98798(6) 0.57472(2) 0.95399(4) 0.03113(19) Uani 1 1 d . . . . .
O3 O 0.5323(5) 0.8325(2) 0.4218(3) 0.0326(12) Uani 1 1 d . . . . .
O5 O 0.1278(5) 0.5129(2) 0.4734(4) 0.0330(13) Uani 1 1 d . . . . .
O6 O 0.2183(5) 0.4346(2) 0.5417(4) 0.0399(14) Uani 1 1 d . . . . .
O2 O 0.8520(6) 0.5542(2) 0.8011(4) 0.0427(15) Uani 1 1 d . . . . .
O4 O 0.4308(6) 0.8516(2) 0.5360(4) 0.0431(15) Uani 1 1 d . . . . .
O1 O 0.8035(6) 0.6313(3) 0.7133(4) 0.0561(19) Uani 1 1 d . . . . .
C4 C 0.3740(7) 0.5108(3) 0.5734(5) 0.0217(15) Uani 1 1 d . . . . .
C10 C 0.5795(7) 0.7245(3) 0.4914(5) 0.0306(18) Uani 1 1 d . . . . .
H10 H 0.6287 0.7371 0.4491 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3890(7) 0.5656(3) 0.5643(5) 0.0272(17) Uani 1 1 d . . . . .
H3 H 0.3100 0.5857 0.5276 0.033 Uiso 1 1 calc R . . . .
C2 C 0.5183(7) 0.5929(3) 0.6077(5) 0.0215(15) Uani 1 1 d . . . . .
C8 C 0.5182(7) 0.6513(3) 0.5850(5) 0.0282(17) Uani 1 1 d . . . . .
C9 C 0.5923(8) 0.6717(3) 0.5222(5) 0.0309(18) Uani 1 1 d . . . . .
H9 H 0.6512 0.6486 0.5013 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7760(7) 0.5846(3) 0.7309(5) 0.0281(18) Uani 1 1 d . . . . .
C1 C 0.6351(7) 0.5603(3) 0.6678(5) 0.0250(17) Uani 1 1 d . . . . .
C11 C 0.4938(8) 0.7592(3) 0.5227(5) 0.0304(18) Uani 1 1 d . . . . .
C14 C 0.4831(8) 0.8165(3) 0.4913(5) 0.0288(17) Uani 1 1 d . . . . .
C15 C 0.2324(7) 0.4840(3) 0.5261(5) 0.0260(17) Uani 1 1 d . . . . .
N1 N 1.1585(8) 0.7504(4) 0.7589(6) 0.059(2) Uani 1 1 d . U . . .
C5 C 0.4904(7) 0.4791(3) 0.6271(5) 0.0282(17) Uani 1 1 d . . . . .
H5 H 0.4826 0.4416 0.6309 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6171(7) 0.5049(3) 0.6743(5) 0.0266(17) Uani 1 1 d . . . . .
H6 H 0.6941 0.4842 0.7124 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4329(8) 0.6867(3) 0.6157(6) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.3818 0.6740 0.6566 0.043 Uiso 1 1 calc R . . . .
C12 C 0.4224(8) 0.7403(4) 0.5868(6) 0.0354(19) Uani 1 1 d . . . . .
H12 H 0.3673 0.7639 0.6102 0.043 Uiso 1 1 calc R . . . .
O7 O 0.0000 0.5596(7) 0.2500 0.137(6) Uani 1 2 d S T P . .
C16 C 1.1953(15) 0.7925(6) 0.7482(9) 0.092(4) Uani 1 1 d . U . . .
C18 C 1.268(2) 0.8487(7) 0.7350(13) 0.073(4) Uani 0.65 1 d . . . A 2
H18A H 1.3376 0.8586 0.7993 0.109 Uiso 0.65 1 calc GR . . A 2
H18B H 1.1977 0.8765 0.7140 0.109 Uiso 0.65 1 calc GR . . A 2
H18C H 1.3134 0.8445 0.6837 0.109 Uiso 0.65 1 calc GR . . A 2
C17 C 1.169(4) 0.8504(13) 0.786(2) 0.073(4) Uani 0.35 1 d . . . A 1
H17A H 1.0801 0.8642 0.7416 0.109 Uiso 0.35 1 calc GR . . A 1
H17B H 1.2436 0.8744 0.7841 0.109 Uiso 0.35 1 calc GR . . A 1
H17C H 1.1668 0.8481 0.8550 0.109 Uiso 0.35 1 calc GR . . A 1


_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 2.303(5) 8_566 ?
Cd1 O3 2.303(5) 7_666 ?
Cd1 O1 2.232(6) . ?
Cd1 O1 2.232(5) 2_756 ?
Cd1 N1 2.305(8) . ?
Cd1 N1 2.305(8) 2_756 ?
Cd2 O3 2.398(5) 8_566 ?
Cd2 O5 2.539(5) 6_666 ?
Cd2 O5 2.328(5) 2_656 ?
Cd2 O6 2.237(5) 6_666 ?
Cd2 O2 2.158(5) . ?
Cd2 O4 2.306(6) 8_566 ?
Cd2 C14 2.733(8) 8_566 ?
Cd2 C15 2.734(7) 6_666 ?
O3 Cd1 2.303(5) 7_666 ?
O3 Cd2 2.398(5) 8_465 ?
O3 C14 1.274(9) . ?
O5 Cd2 2.539(5) 6_465 ?
O5 Cd2 2.328(5) 2_656 ?
O5 C15 1.277(9) . ?
O6 Cd2 2.237(5) 6_465 ?
O6 C15 1.253(9) . ?
O2 C7 1.261(9) . ?
O4 Cd2 2.306(6) 8_465 ?
O4 C14 1.271(9) . ?
O1 C7 1.226(9) . ?
C4 C3 1.369(10) . ?
C4 C15 1.504(9) . ?
C4 C5 1.396(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.363(11) . ?
C10 C11 1.378(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.406(10) . ?
C2 C8 1.474(10) . ?
C2 C1 1.436(10) . ?
C8 C9 1.402(10) . ?
C8 C13 1.380(11) . ?
C9 H9 0.9300 . ?
C7 C1 1.517(9) . ?
C1 C6 1.383(10) . ?
C11 C14 1.468(11) . ?
C11 C12 1.385(10) . ?
C14 Cd2 2.733(8) 8_465 ?
C15 Cd2 2.735(7) 6_465 ?
N1 C16 1.128(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(10) . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.373(11) . ?
C12 H12 0.9300 . ?
C16 C18 1.60(2) . ?
C16 C17 1.57(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O3 163.2(3) 7_666 8_566 ?
O3 Cd1 N1 91.4(2) 8_566 2_756 ?
O3 Cd1 N1 101.0(2) 7_666 2_756 ?
O3 Cd1 N1 101.0(2) 8_566 . ?
O3 Cd1 N1 91.4(2) 7_666 . ?
O1 Cd1 O3 82.6(2) . 7_666 ?
O1 Cd1 O3 88.2(2) 2_756 7_666 ?
O1 Cd1 O3 88.2(2) . 8_566 ?
O1 Cd1 O3 82.6(2) 2_756 8_566 ?
O1 Cd1 O1 113.3(4) 2_756 . ?
O1 Cd1 N1 163.6(3) . . ?
O1 Cd1 N1 81.6(3) 2_756 . ?
O1 Cd1 N1 81.6(3) . 2_756 ?
O1 Cd1 N1 163.6(3) 2_756 2_756 ?
N1 Cd1 N1 84.6(5) 2_756 . ?
O3 Cd2 O5 134.51(17) 8_566 6_666 ?
O3 Cd2 C14 27.78(19) 8_566 8_566 ?
O3 Cd2 C15 112.0(2) 8_566 6_666 ?
O5 Cd2 O3 148.37(18) 2_656 8_566 ?
O5 Cd2 O5 74.54(19) 2_656 6_666 ?
O5 Cd2 C14 149.04(19) 6_666 8_566 ?
O5 Cd2 C14 121.3(2) 2_656 8_566 ?
O5 Cd2 C15 90.6(2) 2_656 6_666 ?
O5 Cd2 C15 27.71(19) 6_666 6_666 ?
O6 Cd2 O3 88.67(19) 6_666 8_566 ?
O6 Cd2 O5 54.59(18) 6_666 6_666 ?
O6 Cd2 O5 105.78(19) 6_666 2_656 ?
O6 Cd2 O4 101.2(2) 6_666 8_566 ?
O6 Cd2 C14 94.5(2) 6_666 8_566 ?
O6 Cd2 C15 26.9(2) 6_666 6_666 ?
O2 Cd2 O3 97.96(19) . 8_566 ?
O2 Cd2 O5 91.2(2) . 2_656 ?
O2 Cd2 O5 93.07(19) . 6_666 ?
O2 Cd2 O6 135.3(2) . 6_666 ?
O2 Cd2 O4 118.9(2) . 8_566 ?
O2 Cd2 C14 111.6(2) . 8_566 ?
O2 Cd2 C15 115.7(2) . 6_666 ?
O4 Cd2 O3 55.32(19) 8_566 8_566 ?
O4 Cd2 O5 93.8(2) 8_566 2_656 ?
O4 Cd2 O5 146.54(18) 8_566 6_666 ?
O4 Cd2 C14 27.6(2) 8_566 8_566 ?
O4 Cd2 C15 125.1(2) 8_566 6_666 ?
C14 Cd2 C15 121.3(2) 8_566 6_666 ?
Cd1 O3 Cd2 110.9(2) 7_666 8_465 ?
C14 O3 Cd1 140.1(5) . 7_666 ?
C14 O3 Cd2 90.9(5) . 8_465 ?
Cd2 O5 Cd2 105.46(19) 2_656 6_465 ?
C15 O5 Cd2 123.5(4) . 2_656 ?
C15 O5 Cd2 84.7(5) . 6_465 ?
C15 O6 Cd2 99.3(4) . 6_465 ?
C7 O2 Cd2 129.6(5) . . ?
C14 O4 Cd2 95.3(5) . 8_465 ?
C7 O1 Cd1 135.2(5) . . ?
C3 C4 C15 120.6(6) . . ?
C3 C4 C5 120.2(6) . . ?
C5 C4 C15 119.2(7) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C4 C3 H3 118.4 . . ?
C4 C3 C2 123.1(7) . . ?
C2 C3 H3 118.4 . . ?
C3 C2 C8 116.2(6) . . ?
C3 C2 C1 116.1(7) . . ?
C1 C2 C8 127.7(6) . . ?
C9 C8 C2 121.1(7) . . ?
C13 C8 C2 120.6(7) . . ?
C13 C8 C9 118.0(7) . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
O2 C7 C1 114.7(7) . . ?
O1 C7 O2 126.2(7) . . ?
O1 C7 C1 119.0(7) . . ?
C2 C1 C7 122.5(7) . . ?
C6 C1 C2 119.4(6) . . ?
C6 C1 C7 118.0(6) . . ?
C10 C11 C14 119.8(7) . . ?
C10 C11 C12 119.6(8) . . ?
C12 C11 C14 120.6(8) . . ?
O3 C14 Cd2 61.3(4) . 8_465 ?
O3 C14 C11 120.7(7) . . ?
O4 C14 Cd2 57.2(4) . 8_465 ?
O4 C14 O3 118.4(7) . . ?
O4 C14 C11 120.9(7) . . ?
C11 C14 Cd2 173.3(5) . 8_465 ?
O5 C15 Cd2 67.6(4) . 6_465 ?
O5 C15 C4 118.9(7) . . ?
O6 C15 Cd2 53.8(4) . 6_465 ?
O6 C15 O5 121.4(7) . . ?
O6 C15 C4 119.7(7) . . ?
C4 C15 Cd2 173.4(5) . 6_465 ?
C16 N1 Cd1 157.4(11) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.1(8) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.0(7) . . ?
C5 C6 H6 118.5 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.9(7) . . ?
C12 C13 H13 119.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
N1 C16 C18 172.1(17) . . ?
N1 C16 C17 134.1(19) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1012797'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C54H46Cd3N8O18
_chemical_formula_sum            'C54 H46 Cd3 N8 O18'
_chemical_formula_weight         1432.19

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   P2/n

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

_cell_length_a                   10.0418(12)
_cell_length_b                   9.7038(12)
_cell_length_c                   26.051(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.109(2)
_cell_angle_gamma                90.00
_cell_volume                     2528.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1049
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      18.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_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    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_T_max  0.7755
_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 area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13572
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5084
_reflns_number_gt                3531
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 one lattice water molecules was found to be disordered, and thus it was split over two sites (O9A and O9B).
;

_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)+(0.0365P)²+6.3420P] 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         5084
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.2500 0.15097(7) 0.2500 0.02446(19) Uani 1 2 d S . .
Cd2 Cd 1.06323(5) 0.37816(5) 0.42418(2) 0.02747(16) Uani 1 1 d . . .
O1 O 0.4442(6) 0.3599(6) 0.25994(19) 0.0498(16) Uani 1 1 d . . .
N1 N 1.1942(6) 0.5349(6) 0.3852(2) 0.0308(14) Uani 1 1 d . . .
C1 C 1.2104(7) 0.5721(8) 0.3347(3) 0.0342(18) Uani 1 1 d . . .
H1 H 1.1689 0.5299 0.3055 0.041 Uiso 1 1 calc R . .
N2 N 1.3359(6) 0.7102(6) 0.3864(2) 0.0289(14) Uani 1 1 d . . .
O2 O 0.3498(5) 0.2524(5) 0.32129(18) 0.0344(12) Uani 1 1 d . . .
C2 C 1.2972(7) 0.6806(8) 0.3349(3) 0.0355(18) Uani 1 1 d . . .
H2 H 1.3249 0.7259 0.3062 0.043 Uiso 1 1 calc R . .
C3 C 1.2696(7) 0.6187(7) 0.4148(3) 0.0308(17) Uani 1 1 d . . .
H3 H 1.2769 0.6161 0.4506 0.037 Uiso 1 1 calc R . .
N3 N 1.7429(6) 1.0801(6) 0.4561(2) 0.0303(14) Uani 1 1 d . . .
O3 O 1.0951(7) 0.9579(7) 0.2428(2) 0.076(2) Uani 1 1 d . . .
C4 C 1.4337(7) 0.8088(7) 0.4066(3) 0.0282(16) Uani 1 1 d . . .
O4 O 1.1129(7) 1.0608(7) 0.3148(2) 0.068(2) Uani 1 1 d . . .
N4 N 1.9116(6) 1.2250(6) 0.4517(2) 0.0324(15) Uani 1 1 d . . .
O5 O 0.9418(4) 0.5606(5) 0.44984(18) 0.0287(11) Uani 1 1 d . . .
C5 C 1.4524(8) 0.9270(8) 0.3778(3) 0.041(2) Uani 1 1 d . . .
H5A H 1.3985 0.9443 0.3476 0.050 Uiso 1 1 calc R . .
O6 O 0.9608(5) 0.3230(6) 0.3384(2) 0.0508(16) Uani 1 1 d . . .
H6C H 1.0260 0.3329 0.3138 0.061 Uiso 1 1 d R . .
H6B H 0.9289 0.2297 0.3380 0.061 Uiso 1 1 d R . .
C6 C 1.5517(8) 1.0175(8) 0.3947(3) 0.043(2) Uani 1 1 d . . .
H6A H 1.5657 1.0967 0.3758 0.052 Uiso 1 1 calc R . .
O7 O 0.7866(5) 0.6015(5) 0.50426(18) 0.0321(12) Uani 1 1 d . . .
C7 C 1.6322(7) 0.9907(7) 0.4403(3) 0.0305(17) Uani 1 1 d . . .
O8 O 1.2038(5) 0.1909(5) 0.40432(19) 0.0396(13) Uani 1 1 d . . .
H8B H 1.2709 0.2086 0.3877 0.047 Uiso 1 1 d R . .
H8C H 1.1821 0.1074 0.3986 0.047 Uiso 1 1 d R . .
C8 C 1.6085(7) 0.8756(7) 0.4698(3) 0.0322(17) Uani 1 1 d . . .
H8A H 1.6581 0.8607 0.5012 0.039 Uiso 1 1 calc R . .
O9A O 0.6874(18) 0.056(4) 0.2917(7) 0.111(11) Uani 0.48(3) 1 d P A 1
H9AA H 0.7445 -0.0151 0.2911 0.134 Uiso 0.48(3) 1 d PR A 1
H9AB H 0.6781 0.1101 0.2635 0.134 Uiso 0.48(3) 1 d PR A 1
O9B O 0.726(2) 0.215(5) 0.2851(9) 0.19(2) Uani 0.52(3) 1 d P A 2
H9BB H 0.6910 0.3003 0.2858 0.223 Uiso 0.52(3) 1 d PR A 2
H9BA H 0.7625 0.2068 0.2570 0.223 Uiso 0.52(3) 1 d PR A 2
C9 C 1.5110(7) 0.7840(7) 0.4520(3) 0.0290(17) Uani 1 1 d . . .
H9A H 1.4969 0.7046 0.4708 0.035 Uiso 1 1 calc R . .
C10 C 1.8062(8) 1.0917(9) 0.5043(3) 0.042(2) Uani 1 1 d . . .
H10A H 1.7832 1.0468 0.5338 0.051 Uiso 1 1 calc R . .
C11 C 1.9080(8) 1.1803(8) 0.5013(3) 0.044(2) Uani 1 1 d . . .
H11A H 1.9674 1.2072 0.5290 0.053 Uiso 1 1 calc R . .
C12 C 1.8096(7) 1.1627(7) 0.4258(3) 0.0314(17) Uani 1 1 d . . .
H12A H 1.7865 1.1747 0.3907 0.038 Uiso 1 1 calc R . .
C13 C 0.8230(7) 0.5664(7) 0.4615(3) 0.0272(16) Uani 1 1 d . . .
C14 C 0.7137(7) 0.5242(7) 0.4207(3) 0.0258(16) Uani 1 1 d . . .
C15 C 0.7163(6) 0.5594(7) 0.3677(3) 0.0250(15) Uani 1 1 d . . .
C16 C 0.6205(7) 0.4998(7) 0.3323(3) 0.0298(17) Uani 1 1 d . . .
H16 H 0.6216 0.5225 0.2977 0.036 Uiso 1 1 calc R . .
C17 C 0.5237(7) 0.4083(7) 0.3463(2) 0.0247(15) Uani 1 1 d . . .
C18 C 0.5190(7) 0.3826(7) 0.3990(3) 0.0311(17) Uani 1 1 d . . .
H18 H 0.4527 0.3255 0.4099 0.037 Uiso 1 1 calc R . .
C19 C 0.6121(7) 0.4413(8) 0.4352(3) 0.0306(17) Uani 1 1 d . . .
H19 H 0.6058 0.4243 0.4700 0.037 Uiso 1 1 calc R . .
C20 C 0.4325(7) 0.3365(7) 0.3055(3) 0.0277(16) Uani 1 1 d . . .
C21 C 0.8101(7) 0.6624(7) 0.3483(3) 0.0279(16) Uani 1 1 d . . .
C22 C 0.8619(8) 0.6439(8) 0.3010(3) 0.039(2) Uani 1 1 d . . .
H22A H 0.8421 0.5635 0.2824 0.047 Uiso 1 1 calc R . .
C23 C 0.9417(8) 0.7423(8) 0.2812(3) 0.041(2) Uani 1 1 d . . .
H23A H 0.9711 0.7292 0.2487 0.049 Uiso 1 1 calc R . .
C24 C 0.9789(7) 0.8595(7) 0.3084(3) 0.0300(17) Uani 1 1 d . . .
C25 C 0.9289(8) 0.8796(7) 0.3561(3) 0.0378(19) Uani 1 1 d . . .
H25A H 0.9522 0.9586 0.3750 0.045 Uiso 1 1 calc R . .
C26 C 0.8453(7) 0.7838(8) 0.3756(3) 0.0348(18) Uani 1 1 d . . .
H26A H 0.8119 0.7998 0.4072 0.042 Uiso 1 1 calc R . .
C27 C 1.0673(7) 0.9673(8) 0.2866(3) 0.0339(18) 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 O2 2.256(5) . ?
Cd1 O2 2.256(5) 2 ?
Cd1 O3 2.431(6) 1_445 ?
Cd1 O3 2.431(6) 2_645 ?
Cd1 O4 2.434(6) 2_645 ?
Cd1 O4 2.434(6) 1_445 ?
Cd2 O5 2.283(5) . ?
Cd2 N4 2.288(6) 1_445 ?
Cd2 O7 2.300(5) 3_766 ?
Cd2 N1 2.305(6) . ?
Cd2 O8 2.386(5) . ?
Cd2 O6 2.436(5) . ?
O1 C20 1.223(8) . ?
N1 C3 1.313(8) . ?
N1 C1 1.386(9) . ?
C1 C2 1.366(10) . ?
N2 C3 1.365(8) . ?
N2 C2 1.395(9) . ?
N2 C4 1.437(8) . ?
O2 C20 1.260(8) . ?
N3 C12 1.345(8) . ?
N3 C10 1.361(9) . ?
N3 C7 1.440(8) . ?
O3 C27 1.201(9) . ?
O3 Cd1 2.431(6) 1_665 ?
C4 C9 1.376(9) . ?
C4 C5 1.393(10) . ?
O4 C27 1.230(9) . ?
O4 Cd1 2.434(6) 1_665 ?
N4 C12 1.322(8) . ?
N4 C11 1.368(9) . ?
N4 Cd2 2.288(5) 1_665 ?
O5 C13 1.258(8) . ?
C5 C6 1.371(10) . ?
C6 C7 1.401(10) . ?
O7 C13 1.250(8) . ?
O7 Cd2 2.300(5) 3_766 ?
C7 C8 1.389(9) . ?
C8 C9 1.372(9) . ?
C10 C11 1.343(10) . ?
C13 C14 1.515(9) . ?
C14 C19 1.378(9) . ?
C14 C15 1.423(9) . ?
C15 C16 1.398(9) . ?
C15 C21 1.492(9) . ?
C16 C17 1.389(9) . ?
C17 C18 1.400(9) . ?
C17 C20 1.511(9) . ?
C18 C19 1.389(9) . ?
C21 C22 1.392(9) . ?
C21 C26 1.405(9) . ?
C22 C23 1.377(10) . ?
C23 C24 1.374(10) . ?
C24 C25 1.395(10) . ?
C24 C27 1.515(10) . ?
C25 C26 1.379(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 128.3(3) . 2 ?
O2 Cd1 O3 129.32(19) . 1_445 ?
O2 Cd1 O3 92.2(2) 2 1_445 ?
O2 Cd1 O3 92.2(2) . 2_645 ?
O2 Cd1 O3 129.32(19) 2 2_645 ?
O3 Cd1 O3 79.2(4) 1_445 2_645 ?
O2 Cd1 O4 119.4(2) . 2_645 ?
O2 Cd1 O4 79.82(18) 2 2_645 ?
O3 Cd1 O4 93.8(2) 1_445 2_645 ?
O3 Cd1 O4 51.59(19) 2_645 2_645 ?
O2 Cd1 O4 79.82(18) . 1_445 ?
O2 Cd1 O4 119.4(2) 2 1_445 ?
O3 Cd1 O4 51.59(19) 1_445 1_445 ?
O3 Cd1 O4 93.8(2) 2_645 1_445 ?
O4 Cd1 O4 137.8(3) 2_645 1_445 ?
O5 Cd2 N4 91.39(19) . 1_445 ?
O5 Cd2 O7 91.44(17) . 3_766 ?
N4 Cd2 O7 102.0(2) 1_445 3_766 ?
O5 Cd2 N1 87.58(19) . . ?
N4 Cd2 N1 171.3(2) 1_445 . ?
O7 Cd2 N1 86.67(19) 3_766 . ?
O5 Cd2 O8 174.72(17) . . ?
N4 Cd2 O8 89.8(2) 1_445 . ?
O7 Cd2 O8 83.28(17) 3_766 . ?
N1 Cd2 O8 92.02(19) . . ?
O5 Cd2 O6 104.24(18) . . ?
N4 Cd2 O6 84.6(2) 1_445 . ?
O7 Cd2 O6 162.90(18) 3_766 . ?
N1 Cd2 O6 87.22(19) . . ?
O8 Cd2 O6 80.99(19) . . ?
C3 N1 C1 106.6(6) . . ?
C3 N1 Cd2 118.2(5) . . ?
C1 N1 Cd2 135.2(5) . . ?
C2 C1 N1 109.1(6) . . ?
C3 N2 C2 106.2(6) . . ?
C3 N2 C4 125.9(6) . . ?
C2 N2 C4 127.7(6) . . ?
C20 O2 Cd1 105.7(4) . . ?
C1 C2 N2 106.5(6) . . ?
N1 C3 N2 111.7(6) . . ?
C12 N3 C10 106.0(6) . . ?
C12 N3 C7 127.1(6) . . ?
C10 N3 C7 126.8(6) . . ?
C27 O3 Cd1 94.0(5) . 1_665 ?
C9 C4 C5 120.9(7) . . ?
C9 C4 N2 120.8(6) . . ?
C5 C4 N2 118.1(7) . . ?
C27 O4 Cd1 93.1(5) . 1_665 ?
C12 N4 C11 104.6(6) . . ?
C12 N4 Cd2 130.1(5) . 1_665 ?
C11 N4 Cd2 125.2(5) . 1_665 ?
C13 O5 Cd2 130.4(4) . . ?
C6 C5 C4 118.9(7) . . ?
C5 C6 C7 120.2(7) . . ?
C13 O7 Cd2 121.5(4) . 3_766 ?
C8 C7 C6 120.3(7) . . ?
C8 C7 N3 119.5(7) . . ?
C6 C7 N3 120.2(6) . . ?
C9 C8 C7 119.1(7) . . ?
C8 C9 C4 120.6(7) . . ?
C11 C10 N3 107.2(7) . . ?
C10 C11 N4 110.0(7) . . ?
N4 C12 N3 112.2(7) . . ?
O7 C13 O5 125.9(7) . . ?
O7 C13 C14 116.6(6) . . ?
O5 C13 C14 117.5(6) . . ?
C19 C14 C15 118.9(6) . . ?
C19 C14 C13 118.2(6) . . ?
C15 C14 C13 122.7(6) . . ?
C16 C15 C14 118.0(6) . . ?
C16 C15 C21 118.1(6) . . ?
C14 C15 C21 123.8(6) . . ?
C17 C16 C15 123.2(6) . . ?
C16 C17 C18 117.2(6) . . ?
C16 C17 C20 120.3(6) . . ?
C18 C17 C20 122.5(6) . . ?
C19 C18 C17 120.8(6) . . ?
C14 C19 C18 121.6(6) . . ?
O1 C20 O2 124.1(7) . . ?
O1 C20 C17 119.5(6) . . ?
O2 C20 C17 116.4(6) . . ?
C22 C21 C26 117.3(6) . . ?
C22 C21 C15 120.7(6) . . ?
C26 C21 C15 121.9(6) . . ?
C23 C22 C21 121.2(7) . . ?
C24 C23 C22 121.4(7) . . ?
C23 C24 C25 118.3(7) . . ?
C23 C24 C27 121.2(7) . . ?
C25 C24 C27 120.5(7) . . ?
C26 C25 C24 120.8(7) . . ?
C25 C26 C21 120.9(7) . . ?
O3 C27 O4 121.1(8) . . ?
O3 C27 C24 119.9(7) . . ?
O4 C27 C24 119.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd2 N1 C3 67.5(5) . . . . ?
N4 Cd2 N1 C3 150.9(13) 1_445 . . . ?
O7 Cd2 N1 C3 -24.1(5) 3_766 . . . ?
O8 Cd2 N1 C3 -107.2(5) . . . . ?
O6 Cd2 N1 C3 171.9(5) . . . . ?
O5 Cd2 N1 C1 -107.9(7) . . . . ?
N4 Cd2 N1 C1 -24.5(18) 1_445 . . . ?
O7 Cd2 N1 C1 160.5(7) 3_766 . . . ?
O8 Cd2 N1 C1 77.3(7) . . . . ?
O6 Cd2 N1 C1 -3.5(7) . . . . ?
C3 N1 C1 C2 -0.2(8) . . . . ?
Cd2 N1 C1 C2 175.6(5) . . . . ?
O2 Cd1 O2 C20 -52.3(4) 2 . . . ?
O3 Cd1 O2 C20 172.5(4) 1_445 . . . ?
O3 Cd1 O2 C20 94.6(5) 2_645 . . . ?
O4 Cd1 O2 C20 48.4(5) 2_645 . . . ?
O4 Cd1 O2 C20 -171.8(5) 1_445 . . . ?
N1 C1 C2 N2 0.5(9) . . . . ?
C3 N2 C2 C1 -0.5(8) . . . . ?
C4 N2 C2 C1 174.9(6) . . . . ?
C1 N1 C3 N2 -0.1(8) . . . . ?
Cd2 N1 C3 N2 -176.8(4) . . . . ?
C2 N2 C3 N1 0.4(8) . . . . ?
C4 N2 C3 N1 -175.1(6) . . . . ?
C3 N2 C4 C9 28.2(11) . . . . ?
C2 N2 C4 C9 -146.4(7) . . . . ?
C3 N2 C4 C5 -154.7(7) . . . . ?
C2 N2 C4 C5 30.7(11) . . . . ?
N4 Cd2 O5 C13 -15.4(6) 1_445 . . . ?
O7 Cd2 O5 C13 -117.5(6) 3_766 . . . ?
N1 Cd2 O5 C13 155.9(6) . . . . ?
O8 Cd2 O5 C13 -118.3(18) . . . . ?
O6 Cd2 O5 C13 69.4(6) . . . . ?
C9 C4 C5 C6 1.6(12) . . . . ?
N2 C4 C5 C6 -175.5(7) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C6 C7 C8 -2.7(12) . . . . ?
C5 C6 C7 N3 175.3(7) . . . . ?
C12 N3 C7 C8 154.5(7) . . . . ?
C10 N3 C7 C8 -21.3(11) . . . . ?
C12 N3 C7 C6 -23.5(11) . . . . ?
C10 N3 C7 C6 160.7(8) . . . . ?
C6 C7 C8 C9 4.1(11) . . . . ?
N3 C7 C8 C9 -173.9(6) . . . . ?
C7 C8 C9 C4 -2.7(11) . . . . ?
C5 C4 C9 C8 -0.1(11) . . . . ?
N2 C4 C9 C8 176.9(6) . . . . ?
C12 N3 C10 C11 0.0(9) . . . . ?
C7 N3 C10 C11 176.5(7) . . . . ?
N3 C10 C11 N4 -0.4(10) . . . . ?
C12 N4 C11 C10 0.7(9) . . . . ?
Cd2 N4 C11 C10 179.6(5) 1_665 . . . ?
C11 N4 C12 N3 -0.8(9) . . . . ?
Cd2 N4 C12 N3 -179.5(5) 1_665 . . . ?
C10 N3 C12 N4 0.5(9) . . . . ?
C7 N3 C12 N4 -176.0(6) . . . . ?
Cd2 O7 C13 O5 -12.5(10) 3_766 . . . ?
Cd2 O7 C13 C14 166.1(4) 3_766 . . . ?
Cd2 O5 C13 O7 119.0(7) . . . . ?
Cd2 O5 C13 C14 -59.7(8) . . . . ?
O7 C13 C14 C19 -42.7(9) . . . . ?
O5 C13 C14 C19 136.1(7) . . . . ?
O7 C13 C14 C15 141.4(7) . . . . ?
O5 C13 C14 C15 -39.8(10) . . . . ?
C19 C14 C15 C16 -4.5(10) . . . . ?
C13 C14 C15 C16 171.4(6) . . . . ?
C19 C14 C15 C21 171.7(7) . . . . ?
C13 C14 C15 C21 -12.4(11) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C21 C15 C16 C17 -176.5(7) . . . . ?
C15 C16 C17 C18 3.9(11) . . . . ?
C15 C16 C17 C20 -173.6(6) . . . . ?
C16 C17 C18 C19 -3.2(11) . . . . ?
C20 C17 C18 C19 174.3(7) . . . . ?
C15 C14 C19 C18 5.3(11) . . . . ?
C13 C14 C19 C18 -170.8(7) . . . . ?
C17 C18 C19 C14 -1.4(11) . . . . ?
Cd1 O2 C20 O1 4.5(9) . . . . ?
Cd1 O2 C20 C17 -173.9(5) . . . . ?
C16 C17 C20 O1 -0.2(10) . . . . ?
C18 C17 C20 O1 -177.6(7) . . . . ?
C16 C17 C20 O2 178.2(6) . . . . ?
C18 C17 C20 O2 0.8(10) . . . . ?
C16 C15 C21 C22 -39.0(10) . . . . ?
C14 C15 C21 C22 144.8(7) . . . . ?
C16 C15 C21 C26 138.3(7) . . . . ?
C14 C15 C21 C26 -37.8(11) . . . . ?
C26 C21 C22 C23 -1.6(11) . . . . ?
C15 C21 C22 C23 175.9(7) . . . . ?
C21 C22 C23 C24 3.3(13) . . . . ?
C22 C23 C24 C25 -2.7(12) . . . . ?
C22 C23 C24 C27 179.7(7) . . . . ?
C23 C24 C25 C26 0.5(12) . . . . ?
C27 C24 C25 C26 178.2(7) . . . . ?
C24 C25 C26 C21 1.1(12) . . . . ?
C22 C21 C26 C25 -0.6(11) . . . . ?
C15 C21 C26 C25 -178.0(7) . . . . ?
Cd1 O3 C27 O4 3.7(9) 1_665 . . . ?
Cd1 O3 C27 C24 -173.9(6) 1_665 . . . ?
Cd1 O4 C27 O3 -3.7(9) 1_665 . . . ?
Cd1 O4 C27 C24 173.9(6) 1_665 . . . ?
C23 C24 C27 O3 7.4(12) . . . . ?
C25 C24 C27 O3 -170.1(8) . . . . ?
C23 C24 C27 O4 -170.2(8) . . . . ?
C25 C24 C27 O4 12.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 1012798'
