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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N2 O8 Zn'
_chemical_formula_weight         559.86

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   9.5418(4)
_cell_length_b                   11.2720(8)
_cell_length_c                   12.7837(7)
_cell_angle_alpha                112.512(6)
_cell_angle_beta                 90.364(4)
_cell_angle_gamma                91.241(5)
_cell_volume                     1269.72(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9378
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         26.73
_reflns_number_total             5337
_reflns_number_gt                4405
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5337
_refine_ls_number_parameters     398
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      12.370
_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 0.8623(3) 0.5102(3) 0.0606(3) 0.0199(11) Uani 1 1 d . . .
O1 O 0.686(2) 0.476(2) 0.1245(17) 0.031(5) Uani 1 1 d . . .
O2 O 0.613(2) 0.586(2) 0.2987(18) 0.037(5) Uani 1 1 d . . .
O3 O 0.835(2) 0.087(2) 0.438(2) 0.044(6) Uani 1 1 d . . .
O4 O 0.634(2) -0.013(2) 0.369(2) 0.048(6) Uani 1 1 d . . .
O5 O 1.095(2) -0.318(2) 0.0261(19) 0.040(6) Uani 1 1 d D . .
O6 O 0.888(2) -0.2949(19) 0.1129(19) 0.036(5) Uani 1 1 d . . .
O7 O 0.004(2) 0.510(2) 0.1806(18) 0.034(5) Uani 1 1 d . . .
O8 O 0.207(2) 0.487(2) 0.0887(17) 0.034(5) Uani 1 1 d D . .
C1 C 0.650(3) 0.485(3) 0.223(2) 0.023(6) Uani 1 1 d . . .
C2 C 0.654(3) 0.364(3) 0.248(2) 0.021(6) Uani 1 1 d . . .
C3 C 0.772(3) 0.288(3) 0.215(2) 0.024(6) Uani 1 1 d . . .
H3 H 0.8355 0.3047 0.1673 0.029 Uiso 1 1 calc R . .
C4 C 0.796(3) 0.188(3) 0.251(2) 0.023(6) Uani 1 1 d . . .
C5 C 0.700(3) 0.165(3) 0.324(2) 0.023(6) Uani 1 1 d . . .
C6 C 0.577(3) 0.235(3) 0.349(2) 0.024(6) Uani 1 1 d . . .
H6 H 0.5106 0.2147 0.3928 0.029 Uiso 1 1 calc R . .
C7 C 0.551(3) 0.333(3) 0.312(2) 0.021(6) Uani 1 1 d . . .
C8 C 0.725(3) 0.072(3) 0.380(3) 0.027(7) Uani 1 1 d . . .
C9 C 0.919(3) 0.104(3) 0.205(2) 0.023(6) Uani 1 1 d . . .
C10 C 1.044(3) 0.155(3) 0.184(3) 0.032(7) Uani 1 1 d . . .
H10 H 1.0555 0.2437 0.2062 0.038 Uiso 1 1 calc R . .
C11 C 1.154(3) 0.076(3) 0.132(3) 0.037(8) Uani 1 1 d . . .
H11 H 1.2373 0.1119 0.1182 0.045 Uiso 1 1 calc R . .
C12 C 1.139(3) -0.055(3) 0.099(3) 0.033(7) Uani 1 1 d . . .
H12 H 1.2121 -0.1080 0.0631 0.040 Uiso 1 1 calc R . .
C13 C 1.015(3) -0.108(3) 0.120(2) 0.025(6) Uani 1 1 d . . .
C14 C 0.906(3) -0.028(3) 0.172(2) 0.025(6) Uani 1 1 d . . .
H14 H 0.8229 -0.0639 0.1854 0.029 Uiso 1 1 calc R . .
C15 C 0.995(3) -0.251(3) 0.085(2) 0.028(7) Uani 1 1 d D . .
C16 C 0.412(3) 0.397(3) 0.335(2) 0.021(6) Uani 1 1 d . . .
C17 C 0.348(3) 0.430(3) 0.441(2) 0.025(6) Uani 1 1 d . . .
H17 H 0.3933 0.4145 0.4988 0.030 Uiso 1 1 calc R . .
C18 C 0.217(3) 0.485(3) 0.458(3) 0.031(7) Uani 1 1 d . . .
H18 H 0.1766 0.5085 0.5292 0.037 Uiso 1 1 calc R . .
C19 C 0.147(3) 0.505(3) 0.373(3) 0.029(7) Uani 1 1 d . . .
H19 H 0.0588 0.5399 0.3852 0.035 Uiso 1 1 calc R . .
C20 C 0.208(3) 0.472(3) 0.267(2) 0.021(6) Uani 1 1 d . . .
C21 C 0.340(3) 0.419(3) 0.250(2) 0.022(6) Uani 1 1 d . . .
H21 H 0.3818 0.3981 0.1797 0.026 Uiso 1 1 calc R . .
C22 C 0.134(3) 0.492(3) 0.172(2) 0.024(6) Uani 1 1 d . . .
N1 N 0.889(5) 0.890(5) 0.496(4) 0.042(16) Uani 0.58(7) 1 d PU A 1
H1A H 0.9698 0.9037 0.5353 0.050 Uiso 0.58(7) 1 calc PR A 1
H1B H 0.8759 0.9593 0.4782 0.050 Uiso 0.58(7) 1 calc PR A 1
C23 C 0.91(4) 0.78(3) 0.39(2) 0.10(8) Uani 0.58(7) 1 d PDU A 1
H23A H 0.9996 0.7827 0.3634 0.143 Uiso 0.58(7) 1 calc PR A 1
H23B H 0.8397 0.7834 0.3349 0.143 Uiso 0.58(7) 1 calc PR A 1
H23C H 0.8915 0.7025 0.4032 0.143 Uiso 0.58(7) 1 calc PR A 1
C24 C 0.78(3) 0.89(3) 0.57(2) 0.08(7) Uani 0.58(7) 1 d PDU A 1
H24A H 0.7954 0.9523 0.6419 0.124 Uiso 0.58(7) 1 calc PR A 1
H24B H 0.7776 0.8037 0.5748 0.124 Uiso 0.58(7) 1 calc PR A 1
H24C H 0.6915 0.8984 0.5379 0.124 Uiso 0.58(7) 1 calc PR A 1
N1B N 0.766(8) 0.823(6) 0.450(6) 0.04(2) Uani 0.42(7) 1 d PU A 2
H1BA H 0.6995 0.7596 0.4304 0.053 Uiso 0.42(7) 1 calc PR A 2
H1BB H 0.7323 0.8862 0.4316 0.053 Uiso 0.42(7) 1 calc PR A 2
C23B C 0.88(5) 0.78(3) 0.39(2) 0.07(7) Uani 0.42(7) 1 d PDU A 2
H23D H 0.8538 0.7456 0.3085 0.101 Uiso 0.42(7) 1 calc PR A 2
H23E H 0.9158 0.7075 0.4048 0.101 Uiso 0.42(7) 1 calc PR A 2
H23F H 0.9496 0.8439 0.4039 0.101 Uiso 0.42(7) 1 calc PR A 2
C24B C 0.78(5) 0.87(4) 0.58(3) 0.08(9) Uani 0.42(7) 1 d PDU A 2
H24D H 0.6954 0.8965 0.6152 0.120 Uiso 0.42(7) 1 calc PR A 2
H24E H 0.8451 0.9504 0.6043 0.120 Uiso 0.42(7) 1 calc PR A 2
H24F H 0.8265 0.8106 0.6015 0.120 Uiso 0.42(7) 1 calc PR A 2
N2 N 0.512(5) 0.766(5) 0.223(6) 0.06(2) Uani 0.71(10) 1 d PU B 1
H2A H 0.5540 0.6998 0.2324 0.076 Uiso 0.71(10) 1 calc PR B 1
H2B H 0.5612 0.8379 0.2647 0.076 Uiso 0.71(10) 1 calc PR B 1
C25 C 0.37(2) 0.775(19) 0.268(18) 0.09(5) Uani 0.71(10) 1 d PDU B 1
H25A H 0.3795 0.7929 0.3479 0.140 Uiso 0.71(10) 1 calc PR B 1
H25B H 0.3222 0.6958 0.2304 0.140 Uiso 0.71(10) 1 calc PR B 1
H25C H 0.3255 0.8437 0.2570 0.140 Uiso 0.71(10) 1 calc PR B 1
C26 C 0.52(2) 0.75(2) 0.104(16) 0.10(7) Uani 0.71(10) 1 d PDU B 1
H26A H 0.6184 0.7299 0.0806 0.150 Uiso 0.71(10) 1 calc PR B 1
H26B H 0.4955 0.8248 0.0949 0.150 Uiso 0.71(10) 1 calc PR B 1
H26C H 0.4629 0.6774 0.0589 0.150 Uiso 0.71(10) 1 calc PR B 1
N2B N 0.442(13) 0.690(13) 0.173(14) 0.06(5) Uani 0.29(10) 1 d PU B 2
H2BA H 0.5098 0.6690 0.2116 0.073 Uiso 0.29(10) 1 calc PR B 2
H2BB H 0.3876 0.6194 0.1390 0.073 Uiso 0.29(10) 1 calc PR B 2
C25B C 0.35(5) 0.79(5) 0.26(3) 0.08(12) Uani 0.29(10) 1 d PDU B 2
H25D H 0.3026 0.7528 0.3068 0.119 Uiso 0.29(10) 1 calc PR B 2
H25E H 0.2828 0.8229 0.2231 0.119 Uiso 0.29(10) 1 calc PR B 2
H25F H 0.4092 0.8618 0.3096 0.119 Uiso 0.29(10) 1 calc PR B 2
C26B C 0.50(4) 0.72(5) 0.09(3) 0.07(10) Uani 0.29(10) 1 d PDU B 2
H26D H 0.5291 0.6414 0.0336 0.106 Uiso 0.29(10) 1 calc PR B 2
H26E H 0.5838 0.7725 0.1249 0.106 Uiso 0.29(10) 1 calc PR B 2
H26F H 0.4377 0.7638 0.0653 0.106 Uiso 0.29(10) 1 calc PR B 2


_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 O1 1.971(19) . ?
Zn1 O8 2.03(2) 2_665 ?
Zn1 O7 2.04(2) 1_655 ?
Zn1 O6 2.05(2) 1_565 ?
Zn1 O5 2.07(2) 2_755 ?
Zn1 Zn1 3.027(6) 2_765 ?
O1 C1 1.27(3) . ?
O2 C1 1.24(3) . ?
O3 C8 1.25(4) . ?
O4 C8 1.25(3) . ?
O5 C15 1.29(3) . ?
O5 Zn1 2.07(2) 2_755 ?
O6 C15 1.24(3) . ?
O6 Zn1 2.05(2) 1_545 ?
O7 C22 1.25(3) . ?
O7 Zn1 2.04(2) 1_455 ?
O8 C22 1.27(3) . ?
O8 Zn1 2.03(2) 2_665 ?
C1 C2 1.51(4) . ?
C2 C3 1.40(4) . ?
C2 C7 1.41(4) . ?
C3 C4 1.39(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(4) . ?
C4 C9 1.49(4) . ?
C5 C6 1.39(4) . ?
C5 C8 1.51(4) . ?
C6 C7 1.39(4) . ?
C6 H6 0.9300 . ?
C7 C16 1.49(4) . ?
C9 C10 1.39(4) . ?
C9 C14 1.39(4) . ?
C10 C11 1.39(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(4) . ?
C13 C15 1.50(4) . ?
C14 H14 0.9300 . ?
C16 C21 1.39(4) . ?
C16 C17 1.40(4) . ?
C17 C18 1.39(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.39(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.39(4) . ?
C20 C22 1.49(4) . ?
C21 H21 0.9300 . ?
N1 C24 1.4(2) . ?
N1 C23 1.5(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1B C23B 1.3(4) . ?
N1B C24B 1.5(4) . ?
N1B H1BA 0.9000 . ?
N1B H1BB 0.9000 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
N2 C25 1.44(19) . ?
N2 C26 1.46(19) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N2B C26B 1.3(4) . ?
N2B C25B 1.6(4) . ?
N2B H2BA 0.9000 . ?
N2B H2BB 0.9000 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 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
O1 Zn1 O8 101.0(8) . 2_665 ?
O1 Zn1 O7 101.2(8) . 1_655 ?
O8 Zn1 O7 157.6(8) 2_665 1_655 ?
O1 Zn1 O6 107.5(9) . 1_565 ?
O8 Zn1 O6 86.3(9) 2_665 1_565 ?
O7 Zn1 O6 90.2(9) 1_655 1_565 ?
O1 Zn1 O5 94.7(9) . 2_755 ?
O8 Zn1 O5 87.6(9) 2_665 2_755 ?
O7 Zn1 O5 87.3(9) 1_655 2_755 ?
O6 Zn1 O5 157.7(9) 1_565 2_755 ?
O1 Zn1 Zn1 165.6(6) . 2_765 ?
O8 Zn1 Zn1 80.0(6) 2_665 2_765 ?
O7 Zn1 Zn1 77.7(6) 1_655 2_765 ?
O6 Zn1 Zn1 86.9(6) 1_565 2_765 ?
O5 Zn1 Zn1 70.9(6) 2_755 2_765 ?
C1 O1 Zn1 133.8(19) . . ?
C15 O5 Zn1 138(2) . 2_755 ?
C15 O6 Zn1 119.0(18) . 1_545 ?
C22 O7 Zn1 129(2) . 1_455 ?
C22 O8 Zn1 126.9(19) . 2_665 ?
O2 C1 O1 124(3) . . ?
O2 C1 C2 118(2) . . ?
O1 C1 C2 118(3) . . ?
C3 C2 C7 119(2) . . ?
C3 C2 C1 118(2) . . ?
C7 C2 C1 123(2) . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118(2) . . ?
C3 C4 C9 119(2) . . ?
C5 C4 C9 122(2) . . ?
C6 C5 C4 119(3) . . ?
C6 C5 C8 118(2) . . ?
C4 C5 C8 123(2) . . ?
C7 C6 C5 123(2) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C2 118(2) . . ?
C6 C7 C16 120(2) . . ?
C2 C7 C16 123(2) . . ?
O4 C8 O3 125(3) . . ?
O4 C8 C5 118(3) . . ?
O3 C8 C5 117(3) . . ?
C10 C9 C14 118(2) . . ?
C10 C9 C4 121(2) . . ?
C14 C9 C4 121(2) . . ?
C9 C10 C11 121(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119(3) . . ?
C12 C13 C15 121(3) . . ?
C14 C13 C15 119(3) . . ?
C13 C14 C9 122(3) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O6 C15 O5 125(3) . . ?
O6 C15 C13 120(3) . . ?
O5 C15 C13 115(3) . . ?
C21 C16 C17 118(2) . . ?
C21 C16 C7 120(2) . . ?
C17 C16 C7 122(3) . . ?
C18 C17 C16 120(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 121(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119(3) . . ?
C21 C20 C22 120(2) . . ?
C19 C20 C22 121(2) . . ?
C20 C21 C16 122(2) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
O7 C22 O8 126(3) . . ?
O7 C22 C20 118(3) . . ?
O8 C22 C20 116(2) . . ?
C24 N1 C23 119(10) . . ?
C24 N1 H1A 107.6 . . ?
C23 N1 H1A 107.6 . . ?
C24 N1 H1B 107.6 . . ?
C23 N1 H1B 107.6 . . ?
H1A N1 H1B 107.0 . . ?
C23B N1B C24B 117(10) . . ?
C23B N1B H1BA 108.0 . . ?
C24B N1B H1BA 108.0 . . ?
C23B N1B H1BB 108.0 . . ?
C24B N1B H1BB 108.0 . . ?
H1BA N1B H1BB 107.2 . . ?
N1B C23B H23D 109.5 . . ?
N1B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N1B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N1B C24B H24D 109.5 . . ?
N1B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
N1B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25 N2 C26 117(10) . . ?
C25 N2 H2A 108.0 . . ?
C26 N2 H2A 108.0 . . ?
C25 N2 H2B 108.0 . . ?
C26 N2 H2B 108.0 . . ?
H2A N2 H2B 107.3 . . ?
C26B N2B C25B 119(10) . . ?
C26B N2B H2BA 107.5 . . ?
C25B N2B H2BA 107.5 . . ?
C26B N2B H2BB 107.5 . . ?
C25B N2B H2BB 107.5 . . ?
H2BA N2B H2BB 107.0 . . ?
N2B C25B H25D 109.5 . . ?
N2B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
N2B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N2B C26B H26D 109.5 . . ?
N2B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N2B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 1004367'
#######################################################################
#
#                 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         ?
_chemical_formula_sum            'C26 H28 Cd N2 O9'
_chemical_formula_weight         624.91

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.5667(10)
_cell_length_b                   9.5666(8)
_cell_length_c                   23.1432(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.672(6)
_cell_angle_gamma                90.00
_cell_volume                     2528.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11230
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5155
_reflns_number_gt                3251
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1069P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5155
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.22679(4) 0.75074(3) 0.744117(19) 0.0262(2) Uani 1 1 d . . .
O1 O 0.1509(4) 0.9324(5) 0.6606(2) 0.0394(11) Uani 1 1 d . . .
O2 O 0.3213(4) 0.8414(4) 0.6923(2) 0.0359(10) Uani 1 1 d . . .
O3 O 0.5283(5) 1.2196(5) 0.6407(2) 0.0465(12) Uani 1 1 d . . .
O4 O 0.6808(4) 1.0738(4) 0.6829(2) 0.0460(12) Uani 1 1 d . . .
O5 O 0.0268(4) 0.6606(4) 0.6886(2) 0.0419(11) Uani 1 1 d . . .
O6 O 0.1367(4) 0.5895(5) 0.6514(2) 0.0462(12) Uani 1 1 d . . .
C1 C 0.2367(6) 0.9186(5) 0.6545(3) 0.0292(13) Uani 1 1 d . . .
C2 C 0.2335(5) 0.9966(5) 0.5964(3) 0.0290(13) Uani 1 1 d . . .
C3 C 0.1359(6) 1.0753(6) 0.5505(3) 0.0352(14) Uani 1 1 d . . .
H3 H 0.0736 1.0834 0.5565 0.042 Uiso 1 1 calc R . .
C4 C 0.3263(5) 0.9848(5) 0.5869(3) 0.0259(12) Uani 1 1 d . . .
H4 H 0.3918 0.9324 0.6176 0.031 Uiso 1 1 calc R . .
C5 C 0.3222(5) 1.0504(5) 0.5318(3) 0.0298(13) Uani 1 1 d . . .
C6 C 0.2232(5) 1.1284(6) 0.4865(3) 0.0359(15) Uani 1 1 d . . .
H6 H 0.2187 1.1725 0.4493 0.043 Uiso 1 1 calc R . .
C7 C 0.1311(6) 1.1412(6) 0.4962(3) 0.0399(15) Uani 1 1 d . . .
H7 H 0.0659 1.1945 0.4659 0.048 Uiso 1 1 calc R . .
C8 C 0.4162(5) 1.0279(6) 0.5176(3) 0.0304(13) Uani 1 1 d . . .
C9 C 0.3848(5) 0.9744(6) 0.4540(3) 0.0325(14) Uani 1 1 d . . .
H9 H 0.3059 0.9573 0.4220 0.039 Uiso 1 1 calc R . .
C10 C 0.5343(6) 1.0556(6) 0.5650(3) 0.0329(14) Uani 1 1 d . . .
C11 C 0.5821(6) 1.1212(6) 0.6342(3) 0.0318(13) Uani 1 1 d . . .
C12 C -0.0608(5) 0.5103(5) 0.5918(3) 0.0311(13) Uani 1 1 d . . .
C13 C -0.1699(5) 0.5214(5) 0.5810(3) 0.0294(13) Uani 1 1 d . . .
H13 H -0.1810 0.5837 0.6078 0.035 Uiso 1 1 calc R . .
C14 C -0.2660(5) 0.4429(5) 0.5311(3) 0.0311(13) Uani 1 1 d . . .
C15 C -0.2461(6) 0.3500(6) 0.4923(3) 0.0412(15) Uani 1 1 d . . .
H15 H -0.3072 0.2952 0.4591 0.049 Uiso 1 1 calc R . .
C16 C -0.1363(6) 0.3384(7) 0.5025(4) 0.0494(18) Uani 1 1 d . . .
H16 H -0.1247 0.2764 0.4758 0.059 Uiso 1 1 calc R . .
C17 C -0.0438(5) 0.4171(6) 0.5518(3) 0.0372(14) Uani 1 1 d . . .
H17 H 0.0298 0.4081 0.5582 0.045 Uiso 1 1 calc R . .
C18 C -0.3853(5) 0.4685(5) 0.5170(3) 0.0281(12) Uani 1 1 d . . .
C19 C 0.0404(5) 0.5934(5) 0.6480(3) 0.0283(12) Uani 1 1 d . . .
C20 C -0.4061(5) 0.4876(6) 0.5692(3) 0.0307(13) Uani 1 1 d . . .
C22 C -0.4793(5) 0.4777(6) 0.4488(3) 0.0351(14) Uani 1 1 d . . .
H22 H -0.4660 0.4605 0.4140 0.042 Uiso 1 1 calc R . .
N1 N 0.5663(5) 0.6066(5) 0.2988(3) 0.0482(14) Uani 1 1 d . . .
H1A H 0.5100 0.6427 0.3037 0.058 Uiso 1 1 d R . .
H1B H 0.5605 0.6480 0.2621 0.058 Uiso 1 1 d R . .
C23 C 0.6807(7) 0.6425(8) 0.3596(5) 0.069(2) Uani 1 1 d . . .
H23A H 0.6888 0.5993 0.3993 0.103 Uiso 1 1 calc R . .
H23B H 0.6867 0.7421 0.3655 0.103 Uiso 1 1 calc R . .
H23C H 0.7416 0.6096 0.3537 0.103 Uiso 1 1 calc R . .
C24 C 0.5453(7) 0.4560(6) 0.2850(4) 0.0518(18) Uani 1 1 d . . .
H24A H 0.5554 0.4098 0.3247 0.078 Uiso 1 1 calc R . .
H24B H 0.5998 0.4186 0.2748 0.078 Uiso 1 1 calc R . .
H24C H 0.4668 0.4413 0.2466 0.078 Uiso 1 1 calc R . .
N2 N 0.9400(6) 0.6226(6) 0.7728(3) 0.0567(16) Uani 1 1 d . . .
H2A H 0.8806 0.5679 0.7658 0.068 Uiso 1 1 d R . .
H2B H 0.9489 0.6102 0.7373 0.068 Uiso 1 1 d R . .
C25 C 1.0451(8) 0.5818(14) 0.8350(5) 0.123(5) Uani 1 1 d . . .
H25A H 1.0683 0.4906 0.8293 0.185 Uiso 1 1 calc R . .
H25B H 1.0315 0.5795 0.8716 0.185 Uiso 1 1 calc R . .
H25C H 1.1060 0.6478 0.8458 0.185 Uiso 1 1 calc R . .
C26 C 0.9122(12) 0.7677(9) 0.7752(7) 0.109(5) Uani 1 1 d . . .
H26A H 0.8457 0.7947 0.7314 0.163 Uiso 1 1 calc R . .
H26B H 0.9781 0.8251 0.7861 0.163 Uiso 1 1 calc R . .
H26C H 0.8944 0.7794 0.8099 0.163 Uiso 1 1 calc R . .
O1W O 0.4020(6) 0.1920(6) 0.3060(3) 0.079(2) Uani 1 1 d . . .
H1WA H 0.3660 0.1229 0.3064 0.119 Uiso 1 1 d R . .
O7 O -0.2461(4) 0.3654(4) 0.6641(2) 0.0376(10) Uani 1 1 d . . .
O8 O -0.3145(5) 0.5565(5) 0.6856(2) 0.0593(14) Uani 1 1 d . . .
C1B C -0.3137(5) 0.4678(6) 0.6460(3) 0.0332(14) Uani 1 1 d . . .
H1WB H 0.386(7) 0.273(6) 0.316(4) 0.04(2) Uiso 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 O4 2.236(4) 2_646 ?
Cd1 O7 2.277(4) 2_556 ?
Cd1 O2 2.344(4) . ?
Cd1 O6 2.376(5) . ?
Cd1 O1 2.381(4) . ?
Cd1 O5 2.448(4) . ?
Cd1 C1 2.683(5) . ?
Cd1 C19 2.745(6) . ?
O1 C1 1.252(7) . ?
O2 C1 1.243(7) . ?
O3 C11 1.248(7) . ?
O4 C11 1.282(8) . ?
O4 Cd1 2.236(4) 2_656 ?
O5 C19 1.231(7) . ?
O6 C19 1.267(7) . ?
C1 C2 1.517(7) . ?
C2 C3 1.390(8) . ?
C2 C4 1.395(7) . ?
C3 C7 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(8) . ?
C5 C8 1.495(8) . ?
C6 C7 1.389(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.391(7) . ?
C8 C10 1.394(9) . ?
C9 C10 1.413(8) 3_676 ?
C9 H9 0.9300 . ?
C10 C9 1.413(8) 3_676 ?
C10 C11 1.503(8) . ?
C12 C13 1.365(8) . ?
C12 C17 1.393(8) . ?
C12 C19 1.511(8) . ?
C13 C14 1.405(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(8) . ?
C14 C18 1.488(8) . ?
C15 C16 1.379(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C20 1.395(8) . ?
C18 C22 1.397(8) . ?
C20 C22 1.414(8) 3_466 ?
C20 C1B 1.536(8) . ?
C22 C20 1.414(8) 3_466 ?
C22 H22 0.9300 . ?
N1 C23 1.466(9) . ?
N1 C24 1.470(8) . ?
N1 H1A 0.8999 . ?
N1 H1B 0.9007 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N2 C25 1.429(10) . ?
N2 C26 1.448(10) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.8998 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1W H1WA 0.8258 . ?
O1W H1WB 0.87(6) . ?
O7 C1B 1.250(7) . ?
O7 Cd1 2.277(4) 2_546 ?
O8 C1B 1.253(7) . ?

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 O7 85.70(15) 2_646 2_556 ?
O4 Cd1 O2 115.32(16) 2_646 . ?
O7 Cd1 O2 118.68(15) 2_556 . ?
O4 Cd1 O6 89.75(17) 2_646 . ?
O7 Cd1 O6 154.06(16) 2_556 . ?
O2 Cd1 O6 86.28(15) . . ?
O4 Cd1 O1 170.36(16) 2_646 . ?
O7 Cd1 O1 100.80(15) 2_556 . ?
O2 Cd1 O1 55.31(14) . . ?
O6 Cd1 O1 87.41(18) . . ?
O4 Cd1 O5 98.05(17) 2_646 . ?
O7 Cd1 O5 101.30(14) 2_556 . ?
O2 Cd1 O5 128.28(14) . . ?
O6 Cd1 O5 54.08(15) . . ?
O1 Cd1 O5 87.73(15) . . ?
O4 Cd1 C1 142.66(19) 2_646 . ?
O7 Cd1 C1 113.85(15) 2_556 . ?
O2 Cd1 C1 27.60(16) . . ?
O6 Cd1 C1 84.64(16) . . ?
O1 Cd1 C1 27.82(16) . . ?
O5 Cd1 C1 108.00(16) . . ?
O4 Cd1 C19 95.28(16) 2_646 . ?
O7 Cd1 C19 127.71(17) 2_556 . ?
O2 Cd1 C19 107.92(16) . . ?
O6 Cd1 C19 27.45(16) . . ?
O1 Cd1 C19 86.41(16) . . ?
O5 Cd1 C19 26.66(15) . . ?
C1 Cd1 C19 96.36(17) . . ?
C1 O1 Cd1 89.6(3) . . ?
C1 O2 Cd1 91.6(3) . . ?
C11 O4 Cd1 106.9(3) . 2_656 ?
C19 O5 Cd1 90.2(4) . . ?
C19 O6 Cd1 92.7(3) . . ?
O2 C1 O1 123.0(5) . . ?
O2 C1 C2 119.3(5) . . ?
O1 C1 C2 117.7(5) . . ?
O2 C1 Cd1 60.8(3) . . ?
O1 C1 Cd1 62.5(3) . . ?
C2 C1 Cd1 171.7(4) . . ?
C3 C2 C4 119.4(5) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C2 C1 120.3(5) . . ?
C7 C3 C2 120.1(6) . . ?
C7 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C4 C5 120.9(5) . . ?
C2 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.4(5) . . ?
C6 C5 C8 120.2(5) . . ?
C4 C5 C8 121.2(5) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C3 C7 C6 120.3(6) . . ?
C3 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C10 117.9(6) . . ?
C9 C8 C5 118.4(6) . . ?
C10 C8 C5 123.7(5) . . ?
C8 C9 C10 123.9(6) . 3_676 ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 3_676 . ?
C8 C10 C9 118.2(5) . 3_676 ?
C8 C10 C11 124.7(6) . . ?
C9 C10 C11 117.1(6) 3_676 . ?
O3 C11 O4 124.2(5) . . ?
O3 C11 C10 120.0(6) . . ?
O4 C11 C10 115.8(5) . . ?
C13 C12 C17 118.8(5) . . ?
C13 C12 C19 120.5(5) . . ?
C17 C12 C19 120.7(6) . . ?
C12 C13 C14 122.9(5) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 117.1(6) . . ?
C15 C14 C18 122.1(5) . . ?
C13 C14 C18 120.6(5) . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C12 119.7(6) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C20 C18 C22 118.8(5) . . ?
C20 C18 C14 122.5(5) . . ?
C22 C18 C14 118.7(5) . . ?
O5 C19 O6 122.9(5) . . ?
O5 C19 C12 119.4(5) . . ?
O6 C19 C12 117.7(5) . . ?
O5 C19 Cd1 63.1(3) . . ?
O6 C19 Cd1 59.9(3) . . ?
C12 C19 Cd1 176.4(4) . . ?
C18 C20 C22 118.6(5) . 3_466 ?
C18 C20 C1B 124.5(6) . . ?
C22 C20 C1B 116.9(5) 3_466 . ?
C18 C22 C20 122.5(5) . 3_466 ?
C18 C22 H22 118.8 . . ?
C20 C22 H22 118.8 3_466 . ?
C23 N1 C24 114.8(6) . . ?
C23 N1 H1A 108.7 . . ?
C24 N1 H1A 108.9 . . ?
C23 N1 H1B 108.1 . . ?
C24 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N2 C26 111.2(9) . . ?
C25 N2 H2A 109.3 . . ?
C26 N2 H2A 109.7 . . ?
C25 N2 H2B 109.3 . . ?
C26 N2 H2B 109.2 . . ?
H2A N2 H2B 108.0 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H1WA O1W H1WB 118.6 . . ?
C1B O7 Cd1 112.6(4) . 2_546 ?
O7 C1B O8 125.5(6) . . ?
O7 C1B C20 118.5(5) . . ?
O8 C1B C20 116.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.177
_database_code_depnum_ccdc_archive 'CCDC 1004368'
#######################################################################
#
#                 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         ?
_chemical_formula_sum            'C47.50 H32.50 Cd2.50 N1.50 O17.50'
_chemical_formula_weight         1185.25

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2195(4)
_cell_length_b                   15.8170(7)
_cell_length_c                   18.0989(6)
_cell_angle_alpha                102.099(3)
_cell_angle_beta                 96.385(3)
_cell_angle_gamma                98.947(3)
_cell_volume                     3067.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22875
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12518
_reflns_number_gt                8310
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1253P)²+14.2171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12518
_refine_ls_number_parameters     653
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.73090(6) 0.25003(4) 0.63584(4) 0.0317(2) Uani 1 1 d . . .
Cd3 Cd 0.64148(6) 0.67881(4) 0.88470(4) 0.0368(2) Uani 1 1 d . . .
Cd2 Cd 0.63529(10) 0.49321(8) 0.69717(6) 0.0247(3) Uani 0.50 1 d P . 1
O1W O 0.6860(9) 0.4496(6) 0.7941(8) 0.125(5) Uani 1 1 d D . 1
H1WA H 0.7388 0.4952 0.8456 0.187 Uiso 1 1 d RD . 1
H1WB H 0.7429 0.3993 0.7917 0.187 Uiso 1 1 d RD . 1
O1 O 1.5299(7) 0.2104(6) 0.5908(5) 0.067(2) Uani 1 1 d U . .
O2 O 1.5441(7) 0.3506(6) 0.6376(5) 0.072(2) Uani 1 1 d U . .
O3 O 0.9334(7) 0.1889(5) 0.6387(5) 0.061(2) Uani 1 1 d U . .
O4 O 0.7735(7) 0.1349(5) 0.5502(5) 0.060(2) Uani 1 1 d U . .
O5 O 0.6770(8) 0.1549(5) 0.7296(4) 0.063(2) Uani 1 1 d U . .
O6 O 0.7603(6) 0.2937(4) 0.7647(4) 0.0441(16) Uani 1 1 d U . .
O7 O 0.4080(7) 0.2153(4) 1.0178(4) 0.0508(17) Uani 1 1 d U . .
O8 O 0.4365(8) 0.1925(5) 1.1326(4) 0.064(2) Uani 1 1 d U . .
O9 O 0.8183(9) 0.3348(6) 0.5679(5) 0.078(2) Uani 1 1 d U . .
O10 O 0.8114(9) 0.4498(7) 0.6510(5) 0.085(3) Uani 1 1 d U . .
O11 O 0.7290(6) 0.6368(5) 0.7736(4) 0.0466(16) Uani 1 1 d U . .
O12 O 0.8446(7) 0.7364(5) 0.8691(4) 0.062(2) Uani 1 1 d U . .
O13 O 0.4677(8) 0.5307(7) 0.7473(5) 0.080(3) Uani 1 1 d U . .
O14 O 0.4638(7) 0.5926(6) 0.8671(5) 0.067(2) Uani 1 1 d U . .
O15 O 0.1964(8) 0.3364(6) 0.9551(5) 0.069(2) Uani 1 1 d U . .
O16 O 0.2700(7) 0.4221(5) 1.0681(5) 0.0565(19) Uani 1 1 d U . .
C1 C 1.3493(9) 0.2682(7) 0.5752(5) 0.0405(19) Uani 1 1 d U . .
C2 C 1.2709(8) 0.1873(6) 0.5638(6) 0.040(2) Uani 1 1 d U . .
H2 H 1.3024 0.1391 0.5739 0.048 Uiso 1 1 calc R . .
C3 C 1.1462(8) 0.1769(6) 0.5375(5) 0.0368(19) Uani 1 1 d U . .
C4 C 1.1020(9) 0.2486(7) 0.5224(6) 0.044(2) Uani 1 1 d U . .
H4 H 1.0191 0.2434 0.5060 0.053 Uiso 1 1 calc R . .
C5 C 1.1794(9) 0.3290(7) 0.5313(6) 0.046(2) Uani 1 1 d U . .
H5 H 1.1481 0.3762 0.5189 0.055 Uiso 1 1 calc R . .
C6 C 1.3021(9) 0.3396(7) 0.5583(6) 0.045(2) Uani 1 1 d U . .
H6 H 1.3528 0.3939 0.5652 0.054 Uiso 1 1 calc R . .
C7 C 1.0681(8) 0.0873(7) 0.5218(6) 0.043(2) Uani 1 1 d U . .
C8 C 0.9482(9) 0.0696(7) 0.5364(6) 0.045(2) Uani 1 1 d U . .
C9 C 0.8851(8) -0.0162(6) 0.5152(6) 0.045(2) Uani 1 1 d U . .
H9 H 0.8060 -0.0271 0.5264 0.054 Uiso 1 1 calc R . .
C10 C 1.4839(9) 0.2772(8) 0.6036(6) 0.048(2) Uani 1 1 d U . .
C11 C 0.8834(10) 0.1370(7) 0.5801(7) 0.050(2) Uani 1 1 d U . .
C12 C 0.7175(9) 0.2223(6) 0.7805(5) 0.0395(19) Uani 1 1 d U . .
C13 C 0.7126(9) 0.2217(6) 0.8632(5) 0.0355(18) Uani 1 1 d U . .
C14 C 0.7805(10) 0.2908(6) 0.9212(5) 0.043(2) Uani 1 1 d U . .
H14 H 0.8319 0.3366 0.9094 0.051 Uiso 1 1 calc R . .
C15 C 0.7698(10) 0.2898(7) 0.9958(6) 0.047(2) Uani 1 1 d U . .
H15 H 0.8129 0.3364 1.0345 0.056 Uiso 1 1 calc R . .
C16 C 0.6965(9) 0.2213(6) 1.0148(5) 0.0384(19) Uani 1 1 d U . .
H16 H 0.6909 0.2222 1.0658 0.046 Uiso 1 1 calc R . .
C17 C 0.6311(8) 0.1512(6) 0.9580(5) 0.0332(17) Uani 1 1 d U . .
C18 C 0.6413(9) 0.1522(6) 0.8828(5) 0.0355(18) Uani 1 1 d U . .
H18 H 0.5992 0.1051 0.8442 0.043 Uiso 1 1 calc R . .
C19 C 0.5594(8) 0.0747(6) 0.9786(5) 0.0321(18) Uani 1 1 d U . .
C20 C 0.4771(9) 0.0832(6) 1.0301(5) 0.0351(18) Uani 1 1 d U . .
C21 C 0.4191(9) 0.0090(6) 1.0516(5) 0.0354(19) Uani 1 1 d U . .
H21 H 0.3649 0.0158 1.0869 0.043 Uiso 1 1 calc R . .
C22 C 0.4389(10) 0.1704(6) 1.0628(6) 0.043(2) Uani 1 1 d U . .
C23 C 0.8459(10) 0.4135(7) 0.5938(6) 0.048(2) Uani 1 1 d U . .
C24 C 0.9250(8) 0.4640(6) 0.5479(5) 0.0342(18) Uani 1 1 d U . .
C25 C 1.0070(8) 0.5440(6) 0.5781(5) 0.0330(17) Uani 1 1 d U . .
C26 C 1.0793(8) 0.5765(6) 0.5283(5) 0.0341(19) Uani 1 1 d U . .
H26 H 1.1343 0.6291 0.5478 0.041 Uiso 1 1 calc R . .
C27 C 1.0240(8) 0.5954(7) 0.6581(5) 0.0375(18) Uani 1 1 d U . .
C28 C 1.1396(9) 0.6225(7) 0.7011(6) 0.047(2) Uani 1 1 d U . .
H28 H 1.2067 0.6066 0.6795 0.057 Uiso 1 1 calc R . .
C29 C 1.1573(10) 0.6723(8) 0.7752(6) 0.056(3) Uani 1 1 d U . .
H29 H 1.2357 0.6904 0.8025 0.067 Uiso 1 1 calc R . .
C30 C 1.0595(10) 0.6951(8) 0.8087(6) 0.052(2) Uani 1 1 d U . .
H30 H 1.0716 0.7283 0.8587 0.063 Uiso 1 1 calc R . .
C31 C 0.9426(9) 0.6688(7) 0.7680(5) 0.045(2) Uani 1 1 d U . .
C32 C 0.9236(9) 0.6210(7) 0.6915(5) 0.041(2) Uani 1 1 d U . .
H32 H 0.8458 0.6065 0.6633 0.049 Uiso 1 1 calc R . .
C33 C 0.8319(9) 0.6834(7) 0.8059(5) 0.045(2) Uani 1 1 d U . .
C34 C 0.4201(10) 0.5419(8) 0.8055(7) 0.052(2) Uani 1 1 d U . .
C35 C 0.2932(9) 0.4907(7) 0.8031(6) 0.045(2) Uani 1 1 d U . .
C36 C 0.2308(10) 0.4360(8) 0.7357(7) 0.059(3) Uani 1 1 d U . .
H36 H 0.2697 0.4260 0.6928 0.071 Uiso 1 1 calc R . .
C37 C 0.1118(11) 0.3963(9) 0.7315(7) 0.064(3) Uani 1 1 d U . .
H37 H 0.0700 0.3607 0.6855 0.076 Uiso 1 1 calc R . .
C38 C 0.0537(10) 0.4086(8) 0.7950(6) 0.057(3) Uani 1 1 d U . .
H38 H -0.0279 0.3835 0.7914 0.068 Uiso 1 1 calc R . .
C39 C 0.1179(9) 0.4590(7) 0.8646(6) 0.042(2) Uani 1 1 d U . .
C40 C 0.2363(8) 0.4999(6) 0.8677(5) 0.039(2) Uani 1 1 d U . .
H40 H 0.2790 0.5343 0.9140 0.047 Uiso 1 1 calc R . .
C41 C -0.0411(8) 0.5225(6) 0.9336(5) 0.037(2) Uani 1 1 d U . .
H41 H -0.0693 0.5373 0.8886 0.044 Uiso 1 1 calc R . .
C42 C 0.0567(8) 0.4767(6) 0.9341(5) 0.0353(18) Uani 1 1 d U . .
C43 C 0.0968(8) 0.4539(6) 1.0036(6) 0.0391(19) Uani 1 1 d U . .
C44 C 0.1957(9) 0.3998(7) 1.0078(7) 0.047(2) Uani 1 1 d U . .
N1 N 0.5954(16) 0.6980(12) 0.1038(9) 0.121(5) Uani 1 1 d U . .
H1A H 0.5727 0.7408 0.0827 0.145 Uiso 1 1 calc R . .
H1B H 0.6686 0.6902 0.0906 0.145 Uiso 1 1 calc R . .
C45 C 0.612(2) 0.7313(16) 0.1915(12) 0.144(7) Uani 1 1 d U . .
H45A H 0.5823 0.7854 0.2040 0.215 Uiso 1 1 calc R . .
H45B H 0.6972 0.7410 0.2119 0.215 Uiso 1 1 calc R . .
H45C H 0.5674 0.6881 0.2132 0.215 Uiso 1 1 calc R . .
C46 C 0.5075(18) 0.6163(15) 0.0693(12) 0.121(6) Uani 1 1 d U . .
H46A H 0.5095 0.6008 0.0153 0.182 Uiso 1 1 calc R . .
H46B H 0.4270 0.6249 0.0782 0.182 Uiso 1 1 calc R . .
H46C H 0.5287 0.5699 0.0920 0.182 Uiso 1 1 calc R . .
O17 O 0.5936(16) 0.5459(13) 0.5862(10) 0.071(4) Uani 0.50 1 d PDU . 1
N2 N 0.515(3) 0.6777(19) 0.5994(18) 0.134(7) Uani 0.50 1 d PDU . 1
C47 C 0.508(3) 0.587(2) 0.590(2) 0.115(6) Uani 0.50 1 d PDU . 1
C48 C 0.430(3) 0.604(2) 0.547(2) 0.122(7) Uani 0.50 1 d PDU . 1
H48A H 0.3470 0.5932 0.5576 0.146 Uiso 0.50 1 calc PR . 1
H48B H 0.4388 0.5931 0.4936 0.146 Uiso 0.50 1 calc PR . 1
C49 C 0.620(4) 0.746(3) 0.636(3) 0.161(12) Uani 0.50 1 d PDU . 1
H49A H 0.6086 0.7713 0.6876 0.241 Uiso 0.50 1 calc PR . 1
H49B H 0.6287 0.7912 0.6082 0.241 Uiso 0.50 1 calc PR . 1
H49C H 0.6928 0.7209 0.6380 0.241 Uiso 0.50 1 calc PR . 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 O9 2.196(8) . ?
Cd1 O1 2.254(8) 1_455 ?
Cd1 O6 2.260(6) . ?
Cd1 O4 2.280(7) . ?
Cd1 O5 2.554(7) . ?
Cd1 O3 2.603(8) . ?
Cd3 O14 2.184(8) . ?
Cd3 O16 2.267(7) 2_667 ?
Cd3 O7 2.345(6) 2_667 ?
Cd3 O11 2.351(6) . ?
Cd3 O12 2.390(8) . ?
Cd3 O8 2.401(7) 2_667 ?
Cd3 C33 2.698(9) . ?
Cd3 C22 2.704(9) 2_667 ?
Cd2 O1W 2.070(15) . ?
Cd2 O13 2.283(8) . ?
Cd2 O2 2.305(8) 1_455 ?
Cd2 O17 2.357(14) . ?
Cd2 O10 2.371(10) . ?
Cd2 O11 2.407(7) . ?
O1W H1WA 1.0968 . ?
O1W H1WB 1.0918 . ?
O1 C10 1.237(13) . ?
O1 Cd1 2.254(7) 1_655 ?
O2 C10 1.244(13) . ?
O2 Cd2 2.305(8) 1_655 ?
O3 C11 1.214(12) . ?
O4 C11 1.283(13) . ?
O5 C12 1.240(12) . ?
O6 C12 1.260(11) . ?
O7 C22 1.242(12) . ?
O7 Cd3 2.345(6) 2_667 ?
O8 C22 1.242(11) . ?
O8 Cd3 2.401(7) 2_667 ?
O9 C23 1.212(13) . ?
O10 C23 1.209(12) . ?
O11 C33 1.274(12) . ?
O12 C33 1.248(11) . ?
O13 C34 1.226(13) . ?
O14 C34 1.227(14) . ?
O15 C44 1.232(13) . ?
O16 C44 1.246(13) . ?
O16 Cd3 2.267(7) 2_667 ?
C1 C6 1.393(14) . ?
C1 C2 1.398(13) . ?
C1 C10 1.514(14) . ?
C2 C3 1.400(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(14) . ?
C3 C7 1.499(13) . ?
C4 C5 1.392(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.390(13) 2_756 ?
C7 C8 1.397(13) . ?
C8 C9 1.383(13) . ?
C8 C11 1.519(13) . ?
C9 C7 1.390(13) 2_756 ?
C9 H9 0.9300 . ?
C12 C13 1.505(12) . ?
C13 C18 1.388(12) . ?
C13 C14 1.400(13) . ?
C14 C15 1.372(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(12) . ?
C17 C19 1.484(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(12) . ?
C19 C21 1.391(12) 2_657 ?
C20 C21 1.401(12) . ?
C20 C22 1.529(12) . ?
C21 C19 1.391(12) 2_657 ?
C21 H21 0.9300 . ?
C22 Cd3 2.704(9) 2_667 ?
C23 C24 1.529(12) . ?
C24 C26 1.386(12) 2_766 ?
C24 C25 1.408(13) . ?
C25 C26 1.401(11) . ?
C25 C27 1.479(12) . ?
C26 C24 1.386(12) 2_766 ?
C26 H26 0.9300 . ?
C27 C28 1.391(13) . ?
C27 C32 1.410(12) . ?
C28 C29 1.381(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(13) . ?
C31 C33 1.509(13) . ?
C32 H32 0.9300 . ?
C34 C35 1.516(15) . ?
C35 C36 1.381(15) . ?
C35 C40 1.386(13) . ?
C36 C37 1.371(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(13) . ?
C39 C42 1.496(13) . ?
C40 H40 0.9300 . ?
C41 C43 1.368(13) 2_567 ?
C41 C42 1.405(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.424(13) . ?
C43 C41 1.368(13) 2_567 ?
C43 C44 1.508(13) . ?
N1 C46 1.47(2) . ?
N1 C45 1.54(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O17 C47 1.239(10) . ?
N2 C47 1.398(10) . ?
N2 C49 1.461(11) . ?
N2 C48 1.464(11) . ?
C47 C48 1.20(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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
O9 Cd1 O1 109.3(4) . 1_455 ?
O9 Cd1 O6 120.0(3) . . ?
O1 Cd1 O6 110.2(3) 1_455 . ?
O9 Cd1 O4 86.4(3) . . ?
O1 Cd1 O4 91.4(3) 1_455 . ?
O6 Cd1 O4 134.7(3) . . ?
O9 Cd1 O5 167.4(3) . . ?
O1 Cd1 O5 83.3(3) 1_455 . ?
O6 Cd1 O5 53.4(2) . . ?
O4 Cd1 O5 92.7(3) . . ?
O9 Cd1 O3 84.2(3) . . ?
O1 Cd1 O3 141.9(3) 1_455 . ?
O6 Cd1 O3 91.2(3) . . ?
O4 Cd1 O3 53.0(2) . . ?
O5 Cd1 O3 85.3(3) . . ?
O14 Cd3 O16 90.0(3) . 2_667 ?
O14 Cd3 O7 93.9(3) . 2_667 ?
O16 Cd3 O7 111.7(3) 2_667 2_667 ?
O14 Cd3 O11 106.3(3) . . ?
O16 Cd3 O11 87.4(3) 2_667 . ?
O7 Cd3 O11 152.4(3) 2_667 . ?
O14 Cd3 O12 161.0(3) . . ?
O16 Cd3 O12 84.2(3) 2_667 . ?
O7 Cd3 O12 105.0(3) 2_667 . ?
O11 Cd3 O12 55.5(2) . . ?
O14 Cd3 O8 95.9(3) . 2_667 ?
O16 Cd3 O8 165.4(3) 2_667 2_667 ?
O7 Cd3 O8 54.6(2) 2_667 2_667 ?
O11 Cd3 O8 103.7(3) . 2_667 ?
O12 Cd3 O8 94.1(3) . 2_667 ?
O14 Cd3 C33 133.7(3) . . ?
O16 Cd3 C33 82.8(3) 2_667 . ?
O7 Cd3 C33 131.2(3) 2_667 . ?
O11 Cd3 C33 28.2(3) . . ?
O12 Cd3 C33 27.6(3) . . ?
O8 Cd3 C33 102.4(3) 2_667 . ?
O14 Cd3 C22 95.8(3) . 2_667 ?
O16 Cd3 C22 138.8(3) 2_667 2_667 ?
O7 Cd3 C22 27.3(3) 2_667 2_667 ?
O11 Cd3 C22 129.1(3) . 2_667 ?
O12 Cd3 C22 100.5(3) . 2_667 ?
O8 Cd3 C22 27.3(3) 2_667 2_667 ?
C33 Cd3 C22 119.2(3) . 2_667 ?
O1W Cd2 O13 89.0(4) . . ?
O1W Cd2 O2 88.6(3) . 1_455 ?
O13 Cd2 O2 95.6(3) . 1_455 ?
O1W Cd2 O17 175.6(5) . . ?
O13 Cd2 O17 94.7(5) . . ?
O2 Cd2 O17 93.3(6) 1_455 . ?
O1W Cd2 O10 87.6(4) . . ?
O13 Cd2 O10 176.6(4) . . ?
O2 Cd2 O10 83.7(3) 1_455 . ?
O17 Cd2 O10 88.7(5) . . ?
O1W Cd2 O11 84.9(3) . . ?
O13 Cd2 O11 81.9(3) . . ?
O2 Cd2 O11 173.1(3) 1_455 . ?
O17 Cd2 O11 93.3(5) . . ?
O10 Cd2 O11 98.4(3) . . ?
C10 O1 Cd1 107.8(7) . 1_655 ?
C10 O2 Cd2 173.2(9) . 1_655 ?
C11 O3 Cd1 85.2(6) . . ?
C11 O4 Cd1 98.6(6) . . ?
C12 O5 Cd1 86.0(6) . . ?
C12 O6 Cd1 99.4(6) . . ?
C22 O7 Cd3 92.7(6) . 2_667 ?
C22 O8 Cd3 90.0(6) . 2_667 ?
C23 O9 Cd1 119.8(7) . . ?
C23 O10 Cd2 141.9(9) . . ?
C33 O11 Cd3 91.2(5) . . ?
C33 O11 Cd2 142.4(6) . . ?
Cd3 O11 Cd2 113.6(3) . . ?
C33 O12 Cd3 90.1(6) . . ?
C34 O13 Cd2 144.4(9) . . ?
C34 O14 Cd3 122.4(8) . . ?
C44 O16 Cd3 120.9(7) . 2_667 ?
C6 C1 C2 118.9(9) . . ?
C6 C1 C10 120.8(9) . . ?
C2 C1 C10 120.3(9) . . ?
C1 C2 C3 121.6(9) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 118.2(9) . . ?
C4 C3 C7 122.6(8) . . ?
C2 C3 C7 119.1(8) . . ?
C3 C4 C5 121.0(9) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.6(9) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C9 C7 C8 116.7(9) 2_756 . ?
C9 C7 C3 117.8(8) 2_756 . ?
C8 C7 C3 125.3(8) . . ?
C9 C8 C7 118.8(9) . . ?
C9 C8 C11 116.3(8) . . ?
C7 C8 C11 124.7(9) . . ?
C8 C9 C7 124.4(9) . 2_756 ?
C8 C9 H9 117.8 . . ?
C7 C9 H9 117.8 2_756 . ?
O1 C10 O2 122.6(10) . . ?
O1 C10 C1 117.9(9) . . ?
O2 C10 C1 119.5(10) . . ?
O3 C11 O4 123.2(9) . . ?
O3 C11 C8 121.8(10) . . ?
O4 C11 C8 115.0(9) . . ?
O5 C12 O6 121.2(9) . . ?
O5 C12 C13 120.6(8) . . ?
O6 C12 C13 118.1(8) . . ?
C18 C13 C14 119.2(8) . . ?
C18 C13 C12 120.4(8) . . ?
C14 C13 C12 120.4(8) . . ?
C15 C14 C13 118.8(9) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.6(9) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 120.2(9) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.3(8) . . ?
C18 C17 C19 121.4(8) . . ?
C16 C17 C19 120.2(8) . . ?
C17 C18 C13 121.8(8) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 C21 118.3(8) . 2_657 ?
C20 C19 C17 123.0(8) . . ?
C21 C19 C17 118.6(8) 2_657 . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 C22 123.2(8) . . ?
C21 C20 C22 116.4(7) . . ?
C19 C21 C20 121.4(8) 2_657 . ?
C19 C21 H21 119.3 2_657 . ?
C20 C21 H21 119.3 . . ?
O8 C22 O7 122.6(9) . . ?
O8 C22 C20 119.1(9) . . ?
O7 C22 C20 118.2(8) . . ?
O8 C22 Cd3 62.6(5) . 2_667 ?
O7 C22 Cd3 60.0(5) . 2_667 ?
C20 C22 Cd3 176.6(8) . 2_667 ?
O10 C23 O9 122.5(10) . . ?
O10 C23 C24 122.3(10) . . ?
O9 C23 C24 115.2(9) . . ?
C26 C24 C25 118.3(8) 2_766 . ?
C26 C24 C23 116.2(9) 2_766 . ?
C25 C24 C23 125.3(8) . . ?
C26 C25 C24 116.9(8) . . ?
C26 C25 C27 117.7(8) . . ?
C24 C25 C27 125.3(8) . . ?
C24 C26 C25 124.8(9) 2_766 . ?
C24 C26 H26 117.6 2_766 . ?
C25 C26 H26 117.6 . . ?
C28 C27 C32 118.4(8) . . ?
C28 C27 C25 120.9(8) . . ?
C32 C27 C25 120.6(8) . . ?
C29 C28 C27 121.6(9) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.1(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.4(9) . . ?
C30 C31 C33 121.3(8) . . ?
C32 C31 C33 118.0(9) . . ?
C31 C32 C27 119.2(9) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
O12 C33 O11 122.2(9) . . ?
O12 C33 C31 119.6(9) . . ?
O11 C33 C31 118.1(8) . . ?
O12 C33 Cd3 62.3(5) . . ?
O11 C33 Cd3 60.6(5) . . ?
C31 C33 Cd3 167.7(8) . . ?
O13 C34 O14 126.7(11) . . ?
O13 C34 C35 118.5(11) . . ?
O14 C34 C35 114.8(9) . . ?
C36 C35 C40 118.8(10) . . ?
C36 C35 C34 120.4(9) . . ?
C40 C35 C34 120.8(9) . . ?
C37 C36 C35 120.5(10) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.5(11) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.7(10) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 119.2(9) . . ?
C40 C39 C42 119.3(9) . . ?
C38 C39 C42 121.2(9) . . ?
C39 C40 C35 121.1(9) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C43 C41 C42 123.0(9) 2_567 . ?
C43 C41 H41 118.5 2_567 . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 117.2(8) . . ?
C41 C42 C39 119.5(9) . . ?
C43 C42 C39 123.2(8) . . ?
C41 C43 C42 119.8(8) 2_567 . ?
C41 C43 C44 119.3(9) 2_567 . ?
C42 C43 C44 120.8(9) . . ?
O15 C44 O16 124.5(10) . . ?
O15 C44 C43 120.0(10) . . ?
O16 C44 C43 115.4(9) . . ?
C46 N1 C45 117.6(16) . . ?
C46 N1 H1A 107.9 . . ?
C45 N1 H1A 107.9 . . ?
C46 N1 H1B 107.9 . . ?
C45 N1 H1B 107.9 . . ?
H1A N1 H1B 107.2 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O17 Cd2 111(2) . . ?
C47 N2 C49 126(4) . . ?
C47 N2 C48 49.7(19) . . ?
C49 N2 C48 165(4) . . ?
C48 C47 O17 138(4) . . ?
C48 C47 N2 68.0(12) . . ?
O17 C47 N2 127(4) . . ?
C47 C48 N2 62.3(11) . . ?
C47 C48 H48A 117.5 . . ?
N2 C48 H48A 117.5 . . ?
C47 C48 H48B 117.5 . . ?
N2 C48 H48B 117.5 . . ?
H48A C48 H48B 114.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.171
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.017 0.000 -0.001 973 180 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1004369'
