# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Zhong-Min Su'
_publ_contact_author_email       ZMSU@NENU.EDU.CN

_publ_section_title              
;
Three Novel 3D (3,8)-connected Metal-Organic
Frameworks Constructed from Flexible-Rigid Mixed Ligands
;
loop_
_publ_author_name
'Zhong-Min Su'
'Ya-Qian Lan'
'Kui-Zhan Shao'
'Xin-Long Wang'
;
Guang-Juan Xu
;
'Li-Kai Yan'
'Ya-Hui Zhao'

# Attachment '1-revised.cif'

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 715706'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H34 Cd2 N4 O12'
_chemical_formula_sum            'C46 H34 Cd2 N4 O12'
_chemical_formula_weight         1059.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/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                   13.023(1)
_cell_length_b                   12.739(1)
_cell_length_c                   13.684(1)
_cell_angle_alpha                90.0
_cell_angle_beta                 94.899(1)
_cell_angle_gamma                90.0
_cell_volume                     2261.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_T_max  0.8556
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11298
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3984
_reflns_number_gt                3332
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0452P)²+2.3305P] 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         3984
_refine_ls_number_parameters     290
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63550(2) 1.22332(2) 0.65508(2) 0.03608(13) Uani 1 1 d . . .
C1 C 0.8493(3) 0.3567(3) 0.6871(3) 0.0350(9) Uani 1 1 d . . .
C2 C 0.8536(3) 0.4299(3) 0.6018(3) 0.0318(9) Uani 1 1 d . . .
C3 C 0.8480(4) 0.5373(3) 0.6180(3) 0.0395(10) Uani 1 1 d . . .
H3 H 0.8413 0.5634 0.6806 0.047 Uiso 1 1 calc R . .
C4 C 0.8524(4) 0.6044(3) 0.5398(3) 0.0418(11) Uani 1 1 d . . .
C5 C 0.8658(3) 0.5680(3) 0.4459(3) 0.0393(10) Uani 1 1 d . . .
H5 H 0.8705 0.6144 0.3941 0.047 Uiso 1 1 calc R . .
C6 C 0.8721(3) 0.4605(3) 0.4318(3) 0.0336(9) Uani 1 1 d . . .
C7 C 0.8657(3) 0.3911(3) 0.5087(3) 0.0339(9) Uani 1 1 d U . .
H7 H 0.8695 0.3192 0.4982 0.041 Uiso 1 1 calc R . .
C8 C 0.8253(5) 0.7798(4) 0.4831(4) 0.0686(16) Uani 1 1 d U . .
H8A H 0.7743 0.7516 0.4343 0.082 Uiso 1 1 calc R . .
H8B H 0.8885 0.7926 0.4523 0.082 Uiso 1 1 calc R . .
C9 C 0.7866(5) 0.8804(4) 0.5258(4) 0.0610(14) Uani 1 1 d U . .
C10 C 0.6944(7) 0.8844(6) 0.5614(7) 0.113(3) Uani 1 1 d U . .
H10 H 0.6551 0.8238 0.5641 0.135 Uiso 1 1 calc R . .
C11 C 0.6566(6) 0.9800(6) 0.5948(6) 0.102(2) Uani 1 1 d U . .
H11 H 0.5903 0.9810 0.6151 0.123 Uiso 1 1 calc R . .
C12 C 0.7971(6) 1.0605(5) 0.5639(6) 0.099(2) Uani 1 1 d U . .
H12 H 0.8367 1.1213 0.5645 0.119 Uiso 1 1 calc R . .
C13 C 0.8385(6) 0.9698(6) 0.5249(6) 0.099(2) Uani 1 1 d U . .
H13 H 0.9020 0.9722 0.4987 0.119 Uiso 1 1 calc R . .
C14 C 0.8959(4) 0.4828(3) 0.2620(3) 0.0385(10) Uani 1 1 d . . .
H14A H 0.9605 0.5206 0.2729 0.046 Uiso 1 1 calc R . .
H14B H 0.8403 0.5337 0.2557 0.046 Uiso 1 1 calc R . .
C15 C 0.8955(3) 0.4188(3) 0.1695(3) 0.0357(9) Uani 1 1 d . . .
C16 C 0.8940(4) 0.3101(4) 0.1686(3) 0.0524(12) Uani 1 1 d U . .
H16 H 0.8950 0.2727 0.2271 0.063 Uiso 1 1 calc R . .
C17 C 0.8910(5) 0.2581(4) 0.0807(4) 0.0547(13) Uani 1 1 d U . .
H17 H 0.8897 0.1851 0.0813 0.066 Uiso 1 1 calc R . .
C18 C 0.8920(3) 0.4121(3) -0.0041(3) 0.0407(10) Uani 1 1 d . . .
H18 H 0.8909 0.4479 -0.0634 0.049 Uiso 1 1 calc R . .
C19 C 0.8956(3) 0.4693(3) 0.0813(3) 0.0410(10) Uani 1 1 d . . .
H19 H 0.8981 0.5422 0.0791 0.049 Uiso 1 1 calc R . .
C20 C 0.3375(4) 1.1086(4) 0.7273(4) 0.0516(12) Uani 1 1 d . . .
C21 C 0.3373(5) 1.0005(5) 0.7287(5) 0.080(2) Uani 1 1 d . . .
H21 H 0.3962 0.9639 0.7152 0.096 Uiso 1 1 calc R . .
C22 C 0.2500 0.9461(7) 0.7500 0.103(4) Uani 1 2 d S . .
H22 H 0.2500 0.8731 0.7500 0.124 Uiso 1 2 calc SR . .
C23 C 0.2500 1.1616(5) 0.7500 0.0457(16) Uani 1 2 d S . .
H23 H 0.2500 1.2346 0.7500 0.055 Uiso 1 2 calc SR . .
C29 C 0.4300(4) 1.1695(5) 0.6988(4) 0.0582(14) Uani 1 1 d . . .
N1 N 0.8899(3) 0.3070(3) -0.0058(2) 0.0408(9) Uani 1 1 d . . .
N2 N 0.7082(3) 1.0665(3) 0.5990(3) 0.0527(10) Uani 1 1 d . . .
O1 O 0.8214(2) 0.2621(2) 0.6708(2) 0.0392(7) Uani 1 1 d . . .
O2 O 0.8738(2) 0.3904(2) 0.7718(2) 0.0401(7) Uani 1 1 d . . .
O3 O 0.8430(3) 0.7096(2) 0.5614(2) 0.0610(10) Uani 1 1 d U . .
O4 O 0.8832(3) 0.4156(2) 0.34222(19) 0.0453(8) Uani 1 1 d . . .
O5 O 0.5097(3) 1.1187(3) 0.6892(3) 0.0804(13) Uani 1 1 d . . .
O6 O 0.4223(4) 1.2638(4) 0.6847(5) 0.1042(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 O5 2.193(4) . ?
Cd1 N1 2.303(3) 2_665 ?
Cd1 O2 2.359(3) 2_666 ?
Cd1 N2 2.366(4) . ?
Cd1 O1 2.450(3) 2_666 ?
Cd1 O1 2.463(3) 1_565 ?
Cd1 C1 2.741(4) 2_666 ?
C1 O2 1.251(5) . ?
C1 O1 1.273(5) . ?
C1 C2 1.499(5) . ?
C1 Cd1 2.741(4) 2_646 ?
C2 C7 1.387(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 O3 1.380(5) . ?
C4 C5 1.390(6) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C6 O4 1.372(4) . ?
C6 C7 1.383(5) . ?
C7 H7 0.9300 . ?
C8 O3 1.401(6) . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.324(8) . ?
C9 C10 1.335(9) . ?
C10 C11 1.404(9) . ?
C10 H10 0.9300 . ?
C11 N2 1.290(8) . ?
C11 H11 0.9300 . ?
C12 N2 1.293(8) . ?
C12 C13 1.400(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.413(5) . ?
C14 C15 1.506(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.367(6) . ?
C15 C16 1.385(6) . ?
C16 C17 1.370(7) . ?
C16 H16 0.9300 . ?
C17 N1 1.336(6) . ?
C17 H17 0.9300 . ?
C18 N1 1.339(5) . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.377(7) . ?
C20 C23 1.382(6) . ?
C20 C29 1.511(7) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9300 . ?
C22 C21 1.384(7) 2_556 ?
C22 H22 0.9300 . ?
C23 C20 1.382(6) 2_556 ?
C23 H23 0.9300 . ?
C29 O6 1.220(7) . ?
C29 O5 1.240(6) . ?
N1 Cd1 2.303(3) 2_645 ?
O1 Cd1 2.450(3) 2_646 ?
O1 Cd1 2.463(3) 1_545 ?
O2 Cd1 2.359(3) 2_646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 N1 114.65(16) . 2_665 ?
O5 Cd1 O2 113.07(13) . 2_666 ?
N1 Cd1 O2 87.15(11) 2_665 2_666 ?
O5 Cd1 N2 83.27(14) . . ?
N1 Cd1 N2 97.71(14) 2_665 . ?
O2 Cd1 N2 159.28(13) 2_666 . ?
O5 Cd1 O1 91.63(14) . 2_666 ?
N1 Cd1 O1 140.61(11) 2_665 2_666 ?
O2 Cd1 O1 54.67(9) 2_666 2_666 ?
N2 Cd1 O1 114.86(13) . 2_666 ?
O5 Cd1 O1 148.20(14) . 1_565 ?
N1 Cd1 O1 92.90(12) 2_665 1_565 ?
O2 Cd1 O1 82.39(10) 2_666 1_565 ?
N2 Cd1 O1 77.27(12) . 1_565 ?
O1 Cd1 O1 74.50(11) 2_666 1_565 ?
O5 Cd1 C1 102.34(14) . 2_666 ?
N1 Cd1 C1 114.04(13) 2_665 2_666 ?
O2 Cd1 C1 27.09(11) 2_666 2_666 ?
N2 Cd1 C1 140.76(14) . 2_666 ?
O1 Cd1 C1 27.66(11) 2_666 2_666 ?
O1 Cd1 C1 78.62(10) 1_565 2_666 ?
O2 C1 O1 122.2(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 118.8(4) . . ?
O2 C1 Cd1 59.2(2) . 2_646 ?
O1 C1 Cd1 63.3(2) . 2_646 ?
C2 C1 Cd1 173.8(3) . 2_646 ?
C7 C2 C3 120.6(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 118.8(3) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 O3 115.2(4) . . ?
C3 C4 C5 121.9(4) . . ?
O3 C4 C5 122.9(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
O4 C6 C7 115.5(3) . . ?
O4 C6 C5 123.3(4) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O3 C8 C9 106.5(4) . . ?
O3 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C13 C9 C10 116.5(6) . . ?
C13 C9 C8 122.5(6) . . ?
C10 C9 C8 120.9(6) . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 124.0(7) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N2 C12 C13 125.3(7) . . ?
N2 C12 H12 117.4 . . ?
C13 C12 H12 117.4 . . ?
C9 C13 C12 119.5(6) . . ?
C9 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O4 C14 C15 109.5(3) . . ?
O4 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
O4 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C19 C15 C16 117.6(4) . . ?
C19 C15 C14 119.2(4) . . ?
C16 C15 C14 123.2(4) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C17 C16 123.3(5) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N1 C18 C19 122.9(4) . . ?
N1 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C15 C19 C18 119.9(4) . . ?
C15 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C23 118.9(5) . . ?
C21 C20 C29 121.3(5) . . ?
C23 C20 C29 119.9(5) . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C21 119.9(8) . 2_556 ?
C21 C22 H22 120.1 . . ?
C21 C22 H22 120.1 2_556 . ?
C20 C23 C20 121.5(6) 2_556 . ?
C20 C23 H23 119.2 2_556 . ?
C20 C23 H23 119.2 . . ?
O6 C29 O5 123.8(5) . . ?
O6 C29 C20 119.3(5) . . ?
O5 C29 C20 116.9(5) . . ?
C17 N1 C18 116.9(4) . . ?
C17 N1 Cd1 124.1(3) . 2_645 ?
C18 N1 Cd1 118.6(3) . 2_645 ?
C11 N2 C12 114.3(5) . . ?
C11 N2 Cd1 120.9(4) . . ?
C12 N2 Cd1 124.5(4) . . ?
C1 O1 Cd1 89.0(2) . 2_646 ?
C1 O1 Cd1 118.0(3) . 1_545 ?
Cd1 O1 Cd1 100.75(10) 2_646 1_545 ?
C1 O2 Cd1 93.7(2) . 2_646 ?
C4 O3 C8 117.9(4) . . ?
C6 O4 C14 118.0(3) . . ?
C29 O5 Cd1 110.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 155.7(4) . . . . ?
O1 C1 C2 C7 -24.0(6) . . . . ?
Cd1 C1 C2 C7 85(3) 2_646 . . . ?
O2 C1 C2 C3 -22.7(6) . . . . ?
O1 C1 C2 C3 157.7(4) . . . . ?
Cd1 C1 C2 C3 -94(3) 2_646 . . . ?
C7 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 O3 178.0(4) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C3 C4 C5 C6 1.7(7) . . . . ?
O3 C4 C5 C6 -178.5(4) . . . . ?
C4 C5 C6 O4 178.7(4) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
O4 C6 C7 C2 -179.6(4) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C1 C2 C7 C6 -178.4(4) . . . . ?
O3 C8 C9 C13 115.8(7) . . . . ?
O3 C8 C9 C10 -68.1(9) . . . . ?
C13 C9 C10 C11 0.5(13) . . . . ?
C8 C9 C10 C11 -175.8(7) . . . . ?
C9 C10 C11 N2 -4.1(14) . . . . ?
C10 C9 C13 C12 2.4(12) . . . . ?
C8 C9 C13 C12 178.6(7) . . . . ?
N2 C12 C13 C9 -2.4(14) . . . . ?
O4 C14 C15 C19 173.0(4) . . . . ?
O4 C14 C15 C16 -6.3(6) . . . . ?
C19 C15 C16 C17 -1.0(8) . . . . ?
C14 C15 C16 C17 178.3(5) . . . . ?
C15 C16 C17 N1 0.3(9) . . . . ?
C16 C15 C19 C18 1.3(7) . . . . ?
C14 C15 C19 C18 -177.9(4) . . . . ?
N1 C18 C19 C15 -1.0(7) . . . . ?
C23 C20 C21 C22 1.7(9) . . . . ?
C29 C20 C21 C22 -176.6(5) . . . . ?
C20 C21 C22 C21 -0.8(5) . . . 2_556 ?
C21 C20 C23 C20 -0.8(4) . . . 2_556 ?
C29 C20 C23 C20 177.5(5) . . . 2_556 ?
C21 C20 C29 O6 169.5(6) . . . . ?
C23 C20 C29 O6 -8.8(8) . . . . ?
C21 C20 C29 O5 -9.0(8) . . . . ?
C23 C20 C29 O5 172.7(4) . . . . ?
C16 C17 N1 C18 0.1(8) . . . . ?
C16 C17 N1 Cd1 -172.0(4) . . . 2_645 ?
C19 C18 N1 C17 0.3(7) . . . . ?
C19 C18 N1 Cd1 172.8(3) . . . 2_645 ?
C10 C11 N2 C12 4.1(12) . . . . ?
C10 C11 N2 Cd1 179.3(7) . . . . ?
C13 C12 N2 C11 -0.9(12) . . . . ?
C13 C12 N2 Cd1 -175.9(6) . . . . ?
O5 Cd1 N2 C11 6.8(6) . . . . ?
N1 Cd1 N2 C11 -107.2(6) 2_665 . . . ?
O2 Cd1 N2 C11 150.3(5) 2_666 . . . ?
O1 Cd1 N2 C11 95.5(6) 2_666 . . . ?
O1 Cd1 N2 C11 161.5(6) 1_565 . . . ?
C1 Cd1 N2 C11 108.1(6) 2_666 . . . ?
O5 Cd1 N2 C12 -178.5(6) . . . . ?
N1 Cd1 N2 C12 67.4(6) 2_665 . . . ?
O2 Cd1 N2 C12 -35.0(8) 2_666 . . . ?
O1 Cd1 N2 C12 -89.8(6) 2_666 . . . ?
O1 Cd1 N2 C12 -23.8(6) 1_565 . . . ?
C1 Cd1 N2 C12 -77.2(6) 2_666 . . . ?
O2 C1 O1 Cd1 -6.3(4) . . . 2_646 ?
C2 C1 O1 Cd1 173.4(3) . . . 2_646 ?
O2 C1 O1 Cd1 95.4(4) . . . 1_545 ?
C2 C1 O1 Cd1 -85.0(4) . . . 1_545 ?
Cd1 C1 O1 Cd1 101.6(2) 2_646 . . 1_545 ?
O1 C1 O2 Cd1 6.5(4) . . . 2_646 ?
C2 C1 O2 Cd1 -173.1(3) . . . 2_646 ?
C3 C4 O3 C8 -166.9(5) . . . . ?
C5 C4 O3 C8 13.3(8) . . . . ?
C9 C8 O3 C4 163.3(5) . . . . ?
C7 C6 O4 C14 -176.5(4) . . . . ?
C5 C6 O4 C14 4.4(6) . . . . ?
C15 C14 O4 C6 -174.1(4) . . . . ?
O6 C29 O5 Cd1 4.3(8) . . . . ?
C20 C29 O5 Cd1 -177.2(3) . . . . ?
N1 Cd1 O5 C29 -65.5(4) 2_665 . . . ?
O2 Cd1 O5 C29 32.3(4) 2_666 . . . ?
N2 Cd1 O5 C29 -160.9(4) . . . . ?
O1 Cd1 O5 C29 84.2(4) 2_666 . . . ?
O1 Cd1 O5 C29 146.8(3) 1_565 . . . ?
C1 Cd1 O5 C29 58.5(4) 2_666 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.079

# Attachment '2-revised.cif'

data_complex-2
_database_code_depnum_ccdc_archive 'CCDC 715707'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Cd2 N4 O15'
_chemical_formula_sum            'C46 H40 Cd2 N4 O15'
_chemical_formula_weight         1113.62

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.400(2)
_cell_length_b                   11.480(2)
_cell_length_c                   12.407(2)
_cell_angle_alpha                112.591(3)
_cell_angle_beta                 107.961(3)
_cell_angle_gamma                101.658(3)
_cell_volume                     1211.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6138
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4197
_reflns_number_gt                2763
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1008P)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         4197
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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 -0.06363(7) 0.30162(6) 0.42988(6) 0.0458(3) Uani 1 1 d . . .
C1 C 0.9288(10) 0.4290(10) 1.2813(9) 0.051(2) Uani 1 1 d . . .
C2 C 0.9209(9) 0.4921(8) 1.1947(8) 0.0456(19) Uani 1 1 d . . .
C3 C 0.7939(10) 0.4442(9) 1.0870(8) 0.054(2) Uani 1 1 d . . .
H3 H 0.7157 0.3713 1.0670 0.065 Uiso 1 1 calc R . .
C4 C 0.7811(9) 0.5046(9) 1.0066(8) 0.049(2) Uani 1 1 d . . .
C5 C 0.8991(10) 0.6108(8) 1.0351(8) 0.048(2) Uani 1 1 d . . .
C6 C 1.0262(11) 0.6578(9) 1.1429(8) 0.055(2) Uani 1 1 d . . .
H6 H 1.1054 0.7290 1.1617 0.066 Uiso 1 1 calc R . .
C7 C 1.0380(10) 0.6002(8) 1.2242(8) 0.051(2) Uani 1 1 d . . .
H7 H 1.1237 0.6341 1.2978 0.061 Uiso 1 1 calc R . .
C8 C 0.5358(11) 0.3581(11) 0.8690(11) 0.082(3) Uani 1 1 d . . .
H8A H 0.5172 0.3757 0.9446 0.098 Uiso 1 1 calc R . .
H8B H 0.5536 0.2740 0.8415 0.098 Uiso 1 1 calc R . .
C9 C 0.4047(10) 0.3460(10) 0.7610(9) 0.061(2) Uani 1 1 d . . .
C10 C 0.2758(11) 0.2433(10) 0.7099(10) 0.073(3) Uani 1 1 d . . .
H10 H 0.2700 0.1787 0.7378 0.088 Uiso 1 1 calc R . .
C11 C 0.1556(11) 0.2345(9) 0.6186(10) 0.067(3) Uani 1 1 d . . .
H11 H 0.0689 0.1634 0.5854 0.081 Uiso 1 1 calc R . .
C12 C 0.2823(10) 0.4233(10) 0.6232(9) 0.059(2) Uani 1 1 d . . .
H12 H 0.2857 0.4866 0.5938 0.071 Uiso 1 1 calc R . .
C13 C 0.4092(10) 0.4378(10) 0.7163(9) 0.062(2) Uani 1 1 d . . .
H13 H 0.4956 0.5086 0.7476 0.074 Uiso 1 1 calc R . .
C14 C 0.9858(12) 0.7805(9) 0.9802(9) 0.065(3) Uani 1 1 d . . .
H14A H 0.9690 0.7914 0.9039 0.077 Uiso 1 1 calc R . .
H14B H 1.0812 0.7751 1.0100 0.077 Uiso 1 1 calc R . .
C15 C 0.9827(10) 0.9022(8) 1.0838(8) 0.050(2) Uani 1 1 d . . .
C16 C 0.8497(11) 0.9078(9) 1.0793(9) 0.064(2) Uani 1 1 d . . .
H16 H 0.7641 0.8374 1.0138 0.076 Uiso 1 1 calc R . .
C17 C 0.8459(10) 1.0194(10) 1.1732(9) 0.062(2) Uani 1 1 d . . .
H17 H 0.7560 1.0233 1.1685 0.074 Uiso 1 1 calc R . .
C18 C 1.0947(11) 1.1154(10) 1.2730(9) 0.059(2) Uani 1 1 d . . .
H18 H 1.1795 1.1866 1.3390 0.070 Uiso 1 1 calc R . .
C19 C 1.1064(10) 1.0078(10) 1.1822(10) 0.060(2) Uani 1 1 d . . .
H19 H 1.1972 1.0066 1.1875 0.072 Uiso 1 1 calc R . .
C20 C -0.2896(12) 0.1511(11) 0.4499(10) 0.070(3) Uani 1 1 d . . .
C21 C -0.4005(10) 0.0731(10) 0.4747(10) 0.063(2) Uani 1 1 d . . .
C22 C -0.3709(12) -0.0137(13) 0.5182(12) 0.090(4) Uani 1 1 d . . .
H22 H -0.2811 -0.0229 0.5337 0.109 Uiso 1 1 calc R . .
C23 C -0.4717(13) -0.0901(12) 0.5404(12) 0.091(4) Uani 1 1 d . . .
H23 H -0.4509 -0.1531 0.5657 0.110 Uiso 1 1 calc R . .
N1 N 0.1574(8) 0.3247(7) 0.5745(7) 0.0524(17) Uani 1 1 d . . .
N2 N 0.9666(8) 1.1230(7) 1.2714(7) 0.0493(17) Uani 1 1 d . . .
O1 O 0.8265(7) 0.3244(7) 1.2457(6) 0.0660(17) Uani 1 1 d . . .
O2 O 1.0377(7) 0.4862(6) 1.3900(6) 0.0583(15) Uani 1 1 d . . .
O3 O 0.6597(7) 0.4667(7) 0.8997(6) 0.0701(18) Uani 1 1 d . . .
O4 O 0.8788(7) 0.6574(6) 0.9470(5) 0.0583(16) Uani 1 1 d . . .
O5 O -0.1750(9) 0.1293(8) 0.4647(8) 0.093(2) Uani 1 1 d . . .
O6 O -0.3089(9) 0.2404(9) 0.4198(9) 0.101(3) Uani 1 1 d . . .
O1W O 0.6972(17) 0.533(2) 0.6558(16) 0.101(5) Uani 0.50 1 d P . .
O2W O 0.526(2) 0.1702(19) 0.089(3) 0.225(17) Uani 0.50 1 d P . .
O3W O 0.571(2) 0.744(3) 0.724(3) 0.219(16) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.328(7) . ?
Cd1 O5 2.341(7) . ?
Cd1 O1 2.359(6) 1_454 ?
Cd1 N2 2.390(7) 1_444 ?
Cd1 O6 2.456(7) . ?
Cd1 O2 2.464(6) 1_454 ?
Cd1 O2 2.486(6) 2_667 ?
Cd1 C1 2.752(9) 1_454 ?
C1 O1 1.247(10) . ?
C1 O2 1.269(10) . ?
C1 C2 1.501(11) . ?
C1 Cd1 2.752(9) 1_656 ?
C2 C3 1.374(11) . ?
C2 C7 1.387(11) . ?
C3 C4 1.406(10) . ?
C3 H3 0.9300 . ?
C4 O3 1.358(10) . ?
C4 C5 1.384(12) . ?
C5 O4 1.370(9) . ?
C5 C6 1.376(12) . ?
C6 C7 1.391(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.429(11) . ?
C8 C9 1.525(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.361(13) . ?
C9 C13 1.366(11) . ?
C10 C11 1.358(13) . ?
C10 H10 0.9300 . ?
C11 N1 1.344(10) . ?
C11 H11 0.9300 . ?
C12 N1 1.315(11) . ?
C12 C13 1.388(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.428(10) . ?
C14 C15 1.506(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.371(13) . ?
C15 C16 1.382(13) . ?
C16 C17 1.380(12) . ?
C16 H16 0.9300 . ?
C17 N2 1.347(11) . ?
C17 H17 0.9300 . ?
C18 N2 1.348(11) . ?
C18 C19 1.373(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O5 1.239(13) . ?
C20 O6 1.250(12) . ?
C20 C21 1.496(13) . ?
C21 C22 1.346(13) . ?
C21 C23 1.349(14) 2_456 ?
C22 C23 1.391(13) . ?
C22 H22 0.9300 . ?
C23 C21 1.349(14) 2_456 ?
C23 H23 0.9300 . ?
N2 Cd1 2.390(7) 1_666 ?
O1 Cd1 2.359(6) 1_656 ?
O2 Cd1 2.464(6) 1_656 ?
O2 Cd1 2.486(6) 2_667 ?

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
N1 Cd1 O5 87.7(3) . . ?
N1 Cd1 O1 143.5(2) . 1_454 ?
O5 Cd1 O1 123.1(3) . 1_454 ?
N1 Cd1 N2 85.7(2) . 1_444 ?
O5 Cd1 N2 84.0(3) . 1_444 ?
O1 Cd1 N2 79.4(2) 1_454 1_444 ?
N1 Cd1 O6 131.9(3) . . ?
O5 Cd1 O6 53.4(3) . . ?
O1 Cd1 O6 84.6(3) 1_454 . ?
N2 Cd1 O6 113.0(3) 1_444 . ?
N1 Cd1 O2 95.9(2) . 1_454 ?
O5 Cd1 O2 176.0(3) . 1_454 ?
O1 Cd1 O2 54.3(2) 1_454 1_454 ?
N2 Cd1 O2 98.2(2) 1_444 1_454 ?
O6 Cd1 O2 122.6(3) . 1_454 ?
N1 Cd1 O2 85.2(2) . 2_667 ?
O5 Cd1 O2 104.2(2) . 2_667 ?
O1 Cd1 O2 103.2(2) 1_454 2_667 ?
N2 Cd1 O2 167.4(2) 1_444 2_667 ?
O6 Cd1 O2 79.6(3) . 2_667 ?
O2 Cd1 O2 74.2(2) 1_454 2_667 ?
N1 Cd1 C1 120.5(3) . 1_454 ?
O5 Cd1 C1 150.0(3) . 1_454 ?
O1 Cd1 C1 26.9(2) 1_454 1_454 ?
N2 Cd1 C1 87.7(2) 1_444 1_454 ?
O6 Cd1 C1 104.9(3) . 1_454 ?
O2 Cd1 C1 27.5(2) 1_454 1_454 ?
O2 Cd1 C1 89.5(2) 2_667 1_454 ?
O1 C1 O2 122.2(8) . . ?
O1 C1 C2 119.1(8) . . ?
O2 C1 C2 118.7(8) . . ?
O1 C1 Cd1 58.7(4) . 1_656 ?
O2 C1 Cd1 63.5(4) . 1_656 ?
C2 C1 Cd1 177.3(7) . 1_656 ?
C3 C2 C7 119.8(7) . . ?
C3 C2 C1 119.1(8) . . ?
C7 C2 C1 121.0(8) . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O3 C4 C5 115.5(7) . . ?
O3 C4 C3 125.1(8) . . ?
C5 C4 C3 119.4(8) . . ?
O4 C5 C6 125.3(8) . . ?
O4 C5 C4 115.0(8) . . ?
C6 C5 C4 119.6(7) . . ?
C5 C6 C7 121.0(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.5(8) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C9 108.9(8) . . ?
O3 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C13 118.0(9) . . ?
C10 C9 C8 119.3(8) . . ?
C13 C9 C8 122.6(9) . . ?
C11 C10 C9 120.5(9) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N1 C11 C10 122.4(9) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N1 C12 C13 123.5(8) . . ?
N1 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C9 C13 C12 118.6(9) . . ?
C9 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O4 C14 C15 112.0(7) . . ?
O4 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O4 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C19 C15 C16 118.6(9) . . ?
C19 C15 C14 122.7(9) . . ?
C16 C15 C14 118.7(9) . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N2 C17 C16 122.9(9) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C19 123.3(9) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C15 C19 C18 119.3(9) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O5 C20 O6 120.3(9) . . ?
O5 C20 C21 118.7(10) . . ?
O6 C20 C21 120.9(10) . . ?
C22 C21 C23 118.1(9) . 2_456 ?
C22 C21 C20 119.5(10) . . ?
C23 C21 C20 122.3(10) 2_456 . ?
C21 C22 C23 121.5(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C21 C23 C22 120.3(10) 2_456 . ?
C21 C23 H23 119.9 2_456 . ?
C22 C23 H23 119.9 . . ?
C12 N1 C11 117.0(8) . . ?
C12 N1 Cd1 125.7(6) . . ?
C11 N1 Cd1 117.2(6) . . ?
C17 N2 C18 116.8(8) . . ?
C17 N2 Cd1 117.7(6) . 1_666 ?
C18 N2 Cd1 125.5(6) . 1_666 ?
C1 O1 Cd1 94.4(5) . 1_656 ?
C1 O2 Cd1 89.0(5) . 1_656 ?
C1 O2 Cd1 120.6(5) . 2_667 ?
Cd1 O2 Cd1 105.8(2) 1_656 2_667 ?
C4 O3 C8 116.6(7) . . ?
C5 O4 C14 118.1(7) . . ?
C20 O5 Cd1 96.0(7) . . ?
C20 O6 Cd1 90.2(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
O1 C1 C2 C3 8.5(12) . . . . ?
O2 C1 C2 C3 -169.6(8) . . . . ?
Cd1 C1 C2 C3 42(13) 1_656 . . . ?
O1 C1 C2 C7 -173.5(8) . . . . ?
O2 C1 C2 C7 8.4(12) . . . . ?
Cd1 C1 C2 C7 -140(12) 1_656 . . . ?
C7 C2 C3 C4 -0.5(12) . . . . ?
C1 C2 C3 C4 177.5(7) . . . . ?
C2 C3 C4 O3 -178.6(8) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
O3 C4 C5 O4 -3.5(11) . . . . ?
C3 C4 C5 O4 176.2(7) . . . . ?
O3 C4 C5 C6 178.9(8) . . . . ?
C3 C4 C5 C6 -1.4(12) . . . . ?
O4 C5 C6 C7 -177.5(7) . . . . ?
C4 C5 C6 C7 -0.1(13) . . . . ?
C3 C2 C7 C6 -1.0(12) . . . . ?
C1 C2 C7 C6 -179.0(7) . . . . ?
C5 C6 C7 C2 1.3(13) . . . . ?
O3 C8 C9 C10 175.8(9) . . . . ?
O3 C8 C9 C13 -7.0(15) . . . . ?
C13 C9 C10 C11 -0.9(16) . . . . ?
C8 C9 C10 C11 176.4(10) . . . . ?
C9 C10 C11 N1 0.1(17) . . . . ?
C10 C9 C13 C12 1.1(15) . . . . ?
C8 C9 C13 C12 -176.1(9) . . . . ?
N1 C12 C13 C9 -0.7(14) . . . . ?
O4 C14 C15 C19 140.2(8) . . . . ?
O4 C14 C15 C16 -40.0(11) . . . . ?
C19 C15 C16 C17 0.3(13) . . . . ?
C14 C15 C16 C17 -179.5(8) . . . . ?
C15 C16 C17 N2 -1.3(14) . . . . ?
C16 C15 C19 C18 0.1(13) . . . . ?
C14 C15 C19 C18 179.9(8) . . . . ?
N2 C18 C19 C15 0.4(13) . . . . ?
O5 C20 C21 C22 3.2(16) . . . . ?
O6 C20 C21 C22 -174.0(11) . . . . ?
O5 C20 C21 C23 -179.4(11) . . . 2_456 ?
O6 C20 C21 C23 3.4(17) . . . 2_456 ?
C23 C21 C22 C23 4(2) 2_456 . . . ?
C20 C21 C22 C23 -178.9(11) . . . . ?
C21 C22 C23 C21 -4(2) . . . 2_456 ?
C13 C12 N1 C11 -0.1(14) . . . . ?
C13 C12 N1 Cd1 175.2(7) . . . . ?
C10 C11 N1 C12 0.4(14) . . . . ?
C10 C11 N1 Cd1 -175.3(8) . . . . ?
O5 Cd1 N1 C12 -169.6(7) . . . . ?
O1 Cd1 N1 C12 40.6(9) 1_454 . . . ?
N2 Cd1 N1 C12 106.3(7) 1_444 . . . ?
O6 Cd1 N1 C12 -136.5(7) . . . . ?
O2 Cd1 N1 C12 8.5(7) 1_454 . . . ?
O2 Cd1 N1 C12 -65.1(7) 2_667 . . . ?
C1 Cd1 N1 C12 21.5(8) 1_454 . . . ?
O5 Cd1 N1 C11 5.7(7) . . . . ?
O1 Cd1 N1 C11 -144.1(6) 1_454 . . . ?
N2 Cd1 N1 C11 -78.4(7) 1_444 . . . ?
O6 Cd1 N1 C11 38.9(8) . . . . ?
O2 Cd1 N1 C11 -176.2(6) 1_454 . . . ?
O2 Cd1 N1 C11 110.2(7) 2_667 . . . ?
C1 Cd1 N1 C11 -163.2(6) 1_454 . . . ?
C16 C17 N2 C18 1.7(13) . . . . ?
C16 C17 N2 Cd1 -177.0(7) . . . 1_666 ?
C19 C18 N2 C17 -1.3(12) . . . . ?
C19 C18 N2 Cd1 177.3(6) . . . 1_666 ?
O2 C1 O1 Cd1 -3.7(9) . . . 1_656 ?
C2 C1 O1 Cd1 178.3(6) . . . 1_656 ?
O1 C1 O2 Cd1 3.6(8) . . . 1_656 ?
C2 C1 O2 Cd1 -178.4(6) . . . 1_656 ?
O1 C1 O2 Cd1 -104.2(8) . . . 2_667 ?
C2 C1 O2 Cd1 73.8(8) . . . 2_667 ?
Cd1 C1 O2 Cd1 -107.8(4) 1_656 . . 2_667 ?
C5 C4 O3 C8 -179.4(8) . . . . ?
C3 C4 O3 C8 0.9(13) . . . . ?
C9 C8 O3 C4 170.6(8) . . . . ?
C6 C5 O4 C14 -12.9(11) . . . . ?
C4 C5 O4 C14 169.7(7) . . . . ?
C15 C14 O4 C5 -70.7(10) . . . . ?
O6 C20 O5 Cd1 2.9(12) . . . . ?
C21 C20 O5 Cd1 -174.4(8) . . . . ?
N1 Cd1 O5 C20 148.0(7) . . . . ?
O1 Cd1 O5 C20 -53.0(8) 1_454 . . . ?
N2 Cd1 O5 C20 -126.2(7) 1_444 . . . ?
O6 Cd1 O5 C20 -1.6(6) . . . . ?
O2 Cd1 O5 C20 -3(4) 1_454 . . . ?
O2 Cd1 O5 C20 63.6(7) 2_667 . . . ?
C1 Cd1 O5 C20 -51.4(9) 1_454 . . . ?
O5 C20 O6 Cd1 -2.7(11) . . . . ?
C21 C20 O6 Cd1 174.5(9) . . . . ?
N1 Cd1 O6 C20 -41.3(8) . . . . ?
O5 Cd1 O6 C20 1.5(6) . . . . ?
O1 Cd1 O6 C20 140.5(7) 1_454 . . . ?
N2 Cd1 O6 C20 64.3(7) 1_444 . . . ?
O2 Cd1 O6 C20 -178.6(6) 1_454 . . . ?
O2 Cd1 O6 C20 -115.0(7) 2_667 . . . ?
C1 Cd1 O6 C20 158.3(6) 1_454 . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.132


# Attachment '3.cif'

data_complex-3
_database_code_depnum_ccdc_archive 'CCDC 715708'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H38 Cd3 N4 O16'
_chemical_formula_sum            'C54 H38 Cd3 N4 O16'
_chemical_formula_weight         1336.08

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   'C 2/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                   24.126(2)
_cell_length_b                   9.992(2)
_cell_length_c                   25.085(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 116.902(5)
_cell_angle_gamma                90.0
_cell_volume                     5393(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13329
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4737
_reflns_number_gt                3179
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)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         4737
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.60662(6) 0.2500 0.0316(2) Uani 1 2 d S . .
Cd2 Cd 0.65943(2) 0.59028(5) 0.34075(2) 0.03329(18) Uani 1 1 d . . .
C1 C 0.5620(4) 0.6215(7) 0.3935(3) 0.0430(19) Uani 1 1 d . . .
C2 C 0.5520(3) 0.3525(7) -0.0518(3) 0.0429(18) Uani 1 1 d . . .
C3 C 0.5002(3) 0.2786(8) -0.0589(3) 0.051(2) Uani 1 1 d . . .
H3 H 0.4717 0.2470 -0.0962 0.061 Uiso 1 1 calc R . .
C4 C 0.4929(4) 0.2540(8) -0.0078(4) 0.060(2) Uani 1 1 d . . .
C5 C 0.5332(4) 0.3045(9) 0.0472(4) 0.069(3) Uani 1 1 d . . .
H5 H 0.5270 0.2877 0.0805 0.083 Uiso 1 1 calc R . .
C6 C 0.5832(4) 0.3807(8) 0.0523(3) 0.054(2) Uani 1 1 d . . .
C7 C 0.5939(3) 0.4036(7) 0.0031(3) 0.0451(19) Uani 1 1 d . . .
H7 H 0.6284 0.4522 0.0069 0.054 Uiso 1 1 calc R . .
C8 C 0.4089(4) 0.1013(9) -0.0571(4) 0.066(3) Uani 1 1 d . . .
H8A H 0.4358 0.0378 -0.0634 0.079 Uiso 1 1 calc R . .
H8B H 0.3883 0.1556 -0.0928 0.079 Uiso 1 1 calc R . .
C9 C 0.3610(3) 0.0270(8) -0.0448(4) 0.050(2) Uani 1 1 d . . .
C10 C 0.3736(4) -0.0147(10) 0.0111(4) 0.081(3) Uani 1 1 d . . .
H10 H 0.4128 -0.0010 0.0429 0.097 Uiso 1 1 calc R . .
C11 C 0.3276(5) -0.0779(10) 0.0201(4) 0.095(4) Uani 1 1 d . . .
H11 H 0.3352 -0.1070 0.0580 0.114 Uiso 1 1 calc R . .
C12 C 0.2711(4) -0.0966(8) -0.0275(4) 0.067(3) Uani 1 1 d . . .
H12 H 0.2399 -0.1374 -0.0211 0.081 Uiso 1 1 calc R . .
C13 C 0.3029(3) 0.0022(7) -0.0903(3) 0.0459(19) Uani 1 1 d . . .
H13 H 0.2942 0.0299 -0.1286 0.055 Uiso 1 1 calc R . .
C14 C 0.6663(4) 0.5257(8) 0.1128(3) 0.057(2) Uani 1 1 d . . .
H14A H 0.6474 0.5953 0.0830 0.068 Uiso 1 1 calc R . .
H14B H 0.6982 0.4824 0.1055 0.068 Uiso 1 1 calc R . .
C15 C 0.6950(3) 0.5866(7) 0.1741(3) 0.048(2) Uani 1 1 d . . .
C16 C 0.7460(4) 0.6697(8) 0.1904(4) 0.057(2) Uani 1 1 d . . .
H16 H 0.7622 0.6868 0.1637 0.069 Uiso 1 1 calc R . .
C17 C 0.7719(4) 0.7256(9) 0.2453(4) 0.067(3) Uani 1 1 d . . .
H17 H 0.8051 0.7844 0.2561 0.080 Uiso 1 1 calc R . .
C18 C 0.7489(3) 0.6955(8) 0.2855(4) 0.055(2) Uani 1 1 d . . .
H18 H 0.7687 0.7315 0.3238 0.066 Uiso 1 1 calc R . .
C19 C 0.6721(3) 0.5653(7) 0.2163(3) 0.0462(19) Uani 1 1 d . . .
H19 H 0.6366 0.5133 0.2054 0.055 Uiso 1 1 calc R . .
C20 C 0.6147(3) 0.8456(7) 0.2967(3) 0.0386(17) Uani 1 1 d . . .
C21 C 0.5885(3) 0.9730(6) 0.2632(3) 0.0355(16) Uani 1 1 d . . .
C22 C 0.5438(4) 0.9668(8) 0.2042(3) 0.051(2) Uani 1 1 d . . .
H22 H 0.5306 0.8845 0.1854 0.061 Uiso 1 1 calc R . .
C23 C 0.5194(4) 1.0828(8) 0.1738(4) 0.064(2) Uani 1 1 d . . .
H23 H 0.4897 1.0789 0.1340 0.077 Uiso 1 1 calc R . .
C24 C 0.5383(3) 1.2076(8) 0.2019(4) 0.053(2) Uani 1 1 d . . .
H24 H 0.5204 1.2858 0.1811 0.064 Uiso 1 1 calc R . .
C25 C 0.5837(3) 1.2136(7) 0.2606(3) 0.0380(17) Uani 1 1 d . . .
C26 C 0.6083(3) 1.0951(6) 0.2910(3) 0.0361(16) Uani 1 1 d . . .
H26 H 0.6385 1.0981 0.3306 0.043 Uiso 1 1 calc R . .
C27 C 0.6067(4) 1.3464(7) 0.2910(4) 0.0426(19) Uani 1 1 d . . .
N1 N 0.2584(3) -0.0595(6) -0.0823(3) 0.0445(16) Uani 1 1 d . . .
N2 N 0.6999(3) 0.6176(5) 0.2717(3) 0.0397(15) Uani 1 1 d . . .
O1 O 0.5163(3) 0.6335(6) 0.3434(2) 0.0623(16) Uani 1 1 d . . .
O2 O 0.6167(2) 0.5931(5) 0.4035(2) 0.0526(14) Uani 1 1 d . . .
O3 O 0.4438(3) 0.1820(7) -0.0084(3) 0.088(2) Uani 1 1 d . . .
O4 O 0.6207(3) 0.4310(6) 0.1079(2) 0.0705(19) Uani 1 1 d . . .
O5 O 0.6647(2) 0.8459(5) 0.3437(2) 0.0515(14) Uani 1 1 d . . .
O6 O 0.5854(2) 0.7388(4) 0.2742(2) 0.0467(13) Uani 1 1 d . . .
O7 O 0.6569(3) 1.3531(5) 0.3360(3) 0.0600(15) Uani 1 1 d . . .
O8 O 0.5755(2) 1.4500(5) 0.2654(3) 0.0552(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.210(5) 2_655 ?
Cd1 O1 2.210(5) . ?
Cd1 O6 2.286(4) . ?
Cd1 O6 2.286(4) 2_655 ?
Cd1 O8 2.297(5) 1_545 ?
Cd1 O8 2.297(5) 2_645 ?
Cd2 O2 2.239(5) . ?
Cd2 N1 2.313(6) 8_556 ?
Cd2 O6 2.341(5) . ?
Cd2 N2 2.358(5) . ?
Cd2 O7 2.372(5) 1_545 ?
Cd2 O8 2.485(6) 1_545 ?
Cd2 O5 2.557(5) . ?
C1 O1 1.249(8) . ?
C1 O2 1.258(8) . ?
C1 C2 1.520(9) 6_566 ?
C2 C7 1.385(9) . ?
C2 C3 1.391(9) . ?
C2 C1 1.520(9) 6_565 ?
C3 C4 1.393(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(10) . ?
C4 O3 1.381(8) . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 O4 1.370(8) . ?
C6 C7 1.389(9) . ?
C7 H7 0.9300 . ?
C8 O3 1.386(9) . ?
C8 C9 1.519(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.358(10) . ?
C9 C13 1.371(9) . ?
C10 C11 1.381(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(11) . ?
C11 H11 0.9300 . ?
C12 N1 1.319(9) . ?
C12 H12 0.9300 . ?
C13 N1 1.330(8) . ?
C13 H13 0.9300 . ?
C14 O4 1.414(8) . ?
C14 C15 1.500(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.385(10) . ?
C15 C19 1.413(9) . ?
C16 C17 1.350(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(10) . ?
C17 H17 0.9300 . ?
C18 N2 1.324(8) . ?
C18 H18 0.9300 . ?
C19 N2 1.345(9) . ?
C19 H19 0.9300 . ?
C20 O5 1.248(8) . ?
C20 O6 1.263(8) . ?
C20 C21 1.499(9) . ?
C21 C26 1.379(8) . ?
C21 C22 1.383(9) . ?
C22 C23 1.365(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(9) . ?
C25 C27 1.506(9) . ?
C26 H26 0.9300 . ?
C27 O7 1.228(9) . ?
C27 O8 1.270(8) . ?
N1 Cd2 2.313(6) 8_455 ?
O7 Cd2 2.372(5) 1_565 ?
O8 Cd1 2.297(5) 1_565 ?
O8 Cd2 2.485(6) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 166.0(3) 2_655 . ?
O1 Cd1 O6 85.29(19) 2_655 . ?
O1 Cd1 O6 86.7(2) . . ?
O1 Cd1 O6 86.7(2) 2_655 2_655 ?
O1 Cd1 O6 85.29(19) . 2_655 ?
O6 Cd1 O6 109.4(2) . 2_655 ?
O1 Cd1 O8 90.5(2) 2_655 1_545 ?
O1 Cd1 O8 99.0(2) . 1_545 ?
O6 Cd1 O8 78.36(18) . 1_545 ?
O6 Cd1 O8 171.41(17) 2_655 1_545 ?
O1 Cd1 O8 99.0(2) 2_655 2_645 ?
O1 Cd1 O8 90.5(2) . 2_645 ?
O6 Cd1 O8 171.41(17) . 2_645 ?
O6 Cd1 O8 78.36(18) 2_655 2_645 ?
O8 Cd1 O8 94.1(3) 1_545 2_645 ?
O1 Cd1 Cd2 108.25(14) 2_655 . ?
O1 Cd1 Cd2 72.44(14) . . ?
O6 Cd1 Cd2 41.90(12) . . ?
O6 Cd1 Cd2 142.99(12) 2_655 . ?
O8 Cd1 Cd2 45.54(14) 1_545 . ?
O8 Cd1 Cd2 129.52(14) 2_645 . ?
O1 Cd1 Cd2 72.44(14) 2_655 2_655 ?
O1 Cd1 Cd2 108.25(14) . 2_655 ?
O6 Cd1 Cd2 142.99(12) . 2_655 ?
O6 Cd1 Cd2 41.90(12) 2_655 2_655 ?
O8 Cd1 Cd2 129.52(14) 1_545 2_655 ?
O8 Cd1 Cd2 45.54(14) 2_645 2_655 ?
Cd2 Cd1 Cd2 174.61(3) . 2_655 ?
O2 Cd2 N1 92.6(2) . 8_556 ?
O2 Cd2 O6 92.74(17) . . ?
N1 Cd2 O6 147.73(19) 8_556 . ?
O2 Cd2 N2 172.25(18) . . ?
N1 Cd2 N2 90.8(2) 8_556 . ?
O6 Cd2 N2 80.71(19) . . ?
O2 Cd2 O7 92.20(19) . 1_545 ?
N1 Cd2 O7 84.4(2) 8_556 1_545 ?
O6 Cd2 O7 127.13(18) . 1_545 ?
N2 Cd2 O7 95.06(19) . 1_545 ?
O2 Cd2 O8 93.73(18) . 1_545 ?
N1 Cd2 O8 137.58(18) 8_556 1_545 ?
O6 Cd2 O8 73.68(17) . 1_545 ?
N2 Cd2 O8 88.42(18) . 1_545 ?
O7 Cd2 O8 53.47(18) 1_545 1_545 ?
O2 Cd2 O5 89.96(17) . . ?
N1 Cd2 O5 95.14(18) 8_556 . ?
O6 Cd2 O5 53.07(16) . . ?
N2 Cd2 O5 82.80(18) . . ?
O7 Cd2 O5 177.81(18) 1_545 . ?
O8 Cd2 O5 126.74(16) 1_545 . ?
O2 Cd2 Cd1 74.60(13) . . ?
N1 Cd2 Cd1 166.25(16) 8_556 . ?
O6 Cd2 Cd1 40.72(11) . . ?
N2 Cd2 Cd1 102.51(14) . . ?
O7 Cd2 Cd1 91.05(14) 1_545 . ?
O8 Cd2 Cd1 41.29(11) 1_545 . ?
O5 Cd2 Cd1 89.86(12) . . ?
O1 C1 O2 126.2(7) . . ?
O1 C1 C2 117.6(6) . 6_566 ?
O2 C1 C2 116.1(7) . 6_566 ?
C7 C2 C3 122.2(7) . . ?
C7 C2 C1 119.4(6) . 6_565 ?
C3 C2 C1 118.4(6) . 6_565 ?
C4 C3 C2 117.1(7) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 122.2(7) . . ?
C3 C4 O3 123.2(7) . . ?
C5 C4 O3 114.6(7) . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O4 C6 C5 116.2(7) . . ?
O4 C6 C7 122.9(6) . . ?
C5 C6 C7 120.9(7) . . ?
C2 C7 C6 118.4(6) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
O3 C8 C9 108.7(7) . . ?
O3 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C13 118.1(7) . . ?
C10 C9 C8 121.5(7) . . ?
C13 C9 C8 120.3(7) . . ?
C9 C10 C11 119.1(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.7(9) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N1 C12 C11 123.0(8) . . ?
N1 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N1 C13 C9 123.3(7) . . ?
N1 C13 H13 118.3 . . ?
C9 C13 H13 118.3 . . ?
O4 C14 C15 109.8(6) . . ?
O4 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
O4 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C19 117.8(7) . . ?
C16 C15 C14 118.7(7) . . ?
C19 C15 C14 123.5(6) . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N2 C18 C17 122.7(7) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N2 C19 C15 122.3(6) . . ?
N2 C19 H19 118.9 . . ?
C15 C19 H19 118.9 . . ?
O5 C20 O6 122.0(7) . . ?
O5 C20 C21 120.7(6) . . ?
O6 C20 C21 117.3(7) . . ?
C26 C21 C22 120.3(7) . . ?
C26 C21 C20 120.4(6) . . ?
C22 C21 C20 119.3(6) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.0(7) . . ?
C24 C25 C27 120.7(7) . . ?
C26 C25 C27 120.4(7) . . ?
C21 C26 C25 120.8(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O7 C27 O8 122.2(7) . . ?
O7 C27 C25 119.8(7) . . ?
O8 C27 C25 117.7(7) . . ?
C12 N1 C13 117.7(7) . . ?
C12 N1 Cd2 119.9(5) . 8_455 ?
C13 N1 Cd2 122.4(5) . 8_455 ?
C18 N2 C19 117.9(6) . . ?
C18 N2 Cd2 119.5(5) . . ?
C19 N2 Cd2 122.4(5) . . ?
C1 O1 Cd1 135.1(5) . . ?
C1 O2 Cd2 129.6(5) . . ?
C8 O3 C4 119.2(6) . . ?
C6 O4 C14 117.5(6) . . ?
C20 O5 Cd2 87.5(4) . . ?
C20 O6 Cd1 149.4(4) . . ?
C20 O6 Cd2 97.2(4) . . ?
Cd1 O6 Cd2 97.37(17) . . ?
C27 O7 Cd2 95.3(4) . 1_565 ?
C27 O8 Cd1 152.2(5) . 1_565 ?
C27 O8 Cd2 89.0(5) . 1_565 ?
Cd1 O8 Cd2 93.17(17) 1_565 1_565 ?

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
O1 Cd1 Cd2 O2 173.5(2) 2_655 . . . ?
O1 Cd1 Cd2 O2 8.2(2) . . . . ?
O6 Cd1 Cd2 O2 113.3(2) . . . . ?
O6 Cd1 Cd2 O2 63.9(3) 2_655 . . . ?
O8 Cd1 Cd2 O2 -114.6(2) 1_545 . . . ?
O8 Cd1 Cd2 O2 -67.4(2) 2_645 . . . ?
O1 Cd1 Cd2 N1 -164.9(6) 2_655 . . 8_556 ?
O1 Cd1 Cd2 N1 29.7(6) . . . 8_556 ?
O6 Cd1 Cd2 N1 134.9(6) . . . 8_556 ?
O6 Cd1 Cd2 N1 85.5(6) 2_655 . . 8_556 ?
O8 Cd1 Cd2 N1 -93.0(6) 1_545 . . 8_556 ?
O8 Cd1 Cd2 N1 -45.8(6) 2_645 . . 8_556 ?
O1 Cd1 Cd2 O6 60.2(3) 2_655 . . . ?
O1 Cd1 Cd2 O6 -105.1(3) . . . . ?
O6 Cd1 Cd2 O6 -49.4(4) 2_655 . . . ?
O8 Cd1 Cd2 O6 132.1(3) 1_545 . . . ?
O8 Cd1 Cd2 O6 179.3(2) 2_645 . . . ?
O1 Cd1 Cd2 N2 0.9(2) 2_655 . . . ?
O1 Cd1 Cd2 N2 -164.4(2) . . . . ?
O6 Cd1 Cd2 N2 -59.3(2) . . . . ?
O6 Cd1 Cd2 N2 -108.7(3) 2_655 . . . ?
O8 Cd1 Cd2 N2 72.8(2) 1_545 . . . ?
O8 Cd1 Cd2 N2 120.1(2) 2_645 . . . ?
O1 Cd1 Cd2 O7 -94.5(2) 2_655 . . 1_545 ?
O1 Cd1 Cd2 O7 100.2(2) . . . 1_545 ?
O6 Cd1 Cd2 O7 -154.7(2) . . . 1_545 ?
O6 Cd1 Cd2 O7 155.9(3) 2_655 . . 1_545 ?
O8 Cd1 Cd2 O7 -22.6(2) 1_545 . . 1_545 ?
O8 Cd1 Cd2 O7 24.6(2) 2_645 . . 1_545 ?
O1 Cd1 Cd2 O8 -71.9(2) 2_655 . . 1_545 ?
O1 Cd1 Cd2 O8 122.8(2) . . . 1_545 ?
O6 Cd1 Cd2 O8 -132.1(3) . . . 1_545 ?
O6 Cd1 Cd2 O8 178.5(3) 2_655 . . 1_545 ?
O8 Cd1 Cd2 O8 47.2(4) 2_645 . . 1_545 ?
O1 Cd1 Cd2 O5 83.5(2) 2_655 . . . ?
O1 Cd1 Cd2 O5 -81.8(2) . . . . ?
O6 Cd1 Cd2 O5 23.3(2) . . . . ?
O6 Cd1 Cd2 O5 -26.1(2) 2_655 . . . ?
O8 Cd1 Cd2 O5 155.4(2) 1_545 . . . ?
O8 Cd1 Cd2 O5 -157.4(2) 2_645 . . . ?
C7 C2 C3 C4 -1.9(12) . . . . ?
C1 C2 C3 C4 178.7(7) 6_565 . . . ?
C2 C3 C4 C5 2.7(13) . . . . ?
C2 C3 C4 O3 -179.9(8) . . . . ?
C3 C4 C5 C6 -1.0(15) . . . . ?
O3 C4 C5 C6 -178.6(9) . . . . ?
C4 C5 C6 O4 178.3(8) . . . . ?
C4 C5 C6 C7 -1.6(14) . . . . ?
C3 C2 C7 C6 -0.5(12) . . . . ?
C1 C2 C7 C6 178.9(7) 6_565 . . . ?
O4 C6 C7 C2 -177.6(8) . . . . ?
C5 C6 C7 C2 2.3(13) . . . . ?
O3 C8 C9 C10 -35.0(12) . . . . ?
O3 C8 C9 C13 144.0(8) . . . . ?
C13 C9 C10 C11 -1.2(15) . . . . ?
C8 C9 C10 C11 177.9(10) . . . . ?
C9 C10 C11 C12 0.2(17) . . . . ?
C10 C11 C12 N1 1.4(17) . . . . ?
C10 C9 C13 N1 0.6(13) . . . . ?
C8 C9 C13 N1 -178.4(8) . . . . ?
O4 C14 C15 C16 172.1(7) . . . . ?
O4 C14 C15 C19 -8.9(11) . . . . ?
C19 C15 C16 C17 0.5(13) . . . . ?
C14 C15 C16 C17 179.6(8) . . . . ?
C15 C16 C17 C18 2.5(14) . . . . ?
C16 C17 C18 N2 -3.2(14) . . . . ?
C16 C15 C19 N2 -3.2(12) . . . . ?
C14 C15 C19 N2 177.8(7) . . . . ?
O5 C20 C21 C26 -18.5(10) . . . . ?
O6 C20 C21 C26 164.2(6) . . . . ?
O5 C20 C21 C22 162.0(7) . . . . ?
O6 C20 C21 C22 -15.3(9) . . . . ?
C26 C21 C22 C23 -0.3(11) . . . . ?
C20 C21 C22 C23 179.2(7) . . . . ?
C21 C22 C23 C24 -0.8(13) . . . . ?
C22 C23 C24 C25 1.9(13) . . . . ?
C23 C24 C25 C26 -1.9(11) . . . . ?
C23 C24 C25 C27 177.6(7) . . . . ?
C22 C21 C26 C25 0.3(10) . . . . ?
C20 C21 C26 C25 -179.2(6) . . . . ?
C24 C25 C26 C21 0.8(10) . . . . ?
C27 C25 C26 C21 -178.7(6) . . . . ?
C24 C25 C27 O7 -160.7(7) . . . . ?
C26 C25 C27 O7 18.8(10) . . . . ?
C24 C25 C27 O8 13.0(10) . . . . ?
C26 C25 C27 O8 -167.6(6) . . . . ?
C11 C12 N1 C13 -2.0(14) . . . . ?
C11 C12 N1 Cd2 -178.0(8) . . . 8_455 ?
C9 C13 N1 C12 0.9(12) . . . . ?
C9 C13 N1 Cd2 176.9(6) . . . 8_455 ?
C17 C18 N2 C19 0.6(12) . . . . ?
C17 C18 N2 Cd2 -174.2(6) . . . . ?
C15 C19 N2 C18 2.6(11) . . . . ?
C15 C19 N2 Cd2 177.2(5) . . . . ?
N1 Cd2 N2 C18 -45.5(6) 8_556 . . . ?
O6 Cd2 N2 C18 103.2(6) . . . . ?
O7 Cd2 N2 C18 -130.0(6) 1_545 . . . ?
O8 Cd2 N2 C18 176.9(6) 1_545 . . . ?
O5 Cd2 N2 C18 49.6(6) . . . . ?
Cd1 Cd2 N2 C18 137.8(6) . . . . ?
N1 Cd2 N2 C19 140.0(6) 8_556 . . . ?
O6 Cd2 N2 C19 -71.3(6) . . . . ?
O7 Cd2 N2 C19 55.5(6) 1_545 . . . ?
O8 Cd2 N2 C19 2.4(6) 1_545 . . . ?
O5 Cd2 N2 C19 -125.0(6) . . . . ?
Cd1 Cd2 N2 C19 -36.7(6) . . . . ?
O2 C1 O1 Cd1 3.5(13) . . . . ?
C2 C1 O1 Cd1 -178.5(5) 6_566 . . . ?
O1 Cd1 O1 C1 -105.1(8) 2_655 . . . ?
O6 Cd1 O1 C1 -50.2(8) . . . . ?
O6 Cd1 O1 C1 -160.1(8) 2_655 . . . ?
O8 Cd1 O1 C1 27.4(8) 1_545 . . . ?
O8 Cd1 O1 C1 121.6(8) 2_645 . . . ?
Cd2 Cd1 O1 C1 -10.0(7) . . . . ?
Cd2 Cd1 O1 C1 164.4(7) 2_655 . . . ?
O1 C1 O2 Cd2 12.8(12) . . . . ?
C2 C1 O2 Cd2 -165.2(5) 6_566 . . . ?
N1 Cd2 O2 C1 171.2(6) 8_556 . . . ?
O6 Cd2 O2 C1 23.0(6) . . . . ?
O7 Cd2 O2 C1 -104.3(6) 1_545 . . . ?
O8 Cd2 O2 C1 -50.8(6) 1_545 . . . ?
O5 Cd2 O2 C1 76.0(6) . . . . ?
Cd1 Cd2 O2 C1 -13.8(6) . . . . ?
C9 C8 O3 C4 176.4(8) . . . . ?
C3 C4 O3 C8 17.4(14) . . . . ?
C5 C4 O3 C8 -165.1(9) . . . . ?
C5 C6 O4 C14 -170.4(8) . . . . ?
C7 C6 O4 C14 9.5(12) . . . . ?
C15 C14 O4 C6 170.3(7) . . . . ?
O6 C20 O5 Cd2 4.8(7) . . . . ?
C21 C20 O5 Cd2 -172.4(6) . . . . ?
O2 Cd2 O5 C20 -96.2(4) . . . . ?
N1 Cd2 O5 C20 171.2(4) 8_556 . . . ?
O6 Cd2 O5 C20 -2.7(4) . . . . ?
N2 Cd2 O5 C20 81.0(4) . . . . ?
Cd1 Cd2 O5 C20 -21.6(4) . . . . ?
O5 C20 O6 Cd1 112.6(9) . . . . ?
C21 C20 O6 Cd1 -70.1(11) . . . . ?
O5 C20 O6 Cd2 -5.3(7) . . . . ?
C21 C20 O6 Cd2 172.0(5) . . . . ?
O1 Cd1 O6 C20 117.9(10) 2_655 . . . ?
O1 Cd1 O6 C20 -50.7(10) . . . . ?
O6 Cd1 O6 C20 33.1(9) 2_655 . . . ?
O8 Cd1 O6 C20 -150.6(10) 1_545 . . . ?
Cd2 Cd1 O6 C20 -117.9(10) . . . . ?
Cd2 Cd1 O6 C20 65.7(10) 2_655 . . . ?
O1 Cd1 O6 Cd2 -124.2(2) 2_655 . . . ?
O1 Cd1 O6 Cd2 67.2(2) . . . . ?
O6 Cd1 O6 Cd2 151.0(2) 2_655 . . . ?
O8 Cd1 O6 Cd2 -32.7(2) 1_545 . . . ?
Cd2 Cd1 O6 Cd2 -176.46(3) 2_655 . . . ?
O2 Cd2 O6 C20 90.6(4) . . . . ?
N1 Cd2 O6 C20 -8.6(6) 8_556 . . . ?
N2 Cd2 O6 C20 -85.2(4) . . . . ?
O7 Cd2 O6 C20 -174.5(4) 1_545 . . . ?
O8 Cd2 O6 C20 -176.3(4) 1_545 . . . ?
O5 Cd2 O6 C20 2.7(4) . . . . ?
Cd1 Cd2 O6 C20 153.0(5) . . . . ?
O2 Cd2 O6 Cd1 -62.4(2) . . . . ?
N1 Cd2 O6 Cd1 -161.6(3) 8_556 . . . ?
N2 Cd2 O6 Cd1 121.8(2) . . . . ?
O7 Cd2 O6 Cd1 32.4(3) 1_545 . . . ?
O8 Cd2 O6 Cd1 30.68(17) 1_545 . . . ?
O5 Cd2 O6 Cd1 -150.3(3) . . . . ?
O8 C27 O7 Cd2 -1.5(8) . . . 1_565 ?
C25 C27 O7 Cd2 171.8(6) . . . 1_565 ?
O7 C27 O8 Cd1 -93.4(12) . . . 1_565 ?
C25 C27 O8 Cd1 93.1(12) . . . 1_565 ?
O7 C27 O8 Cd2 1.5(7) . . . 1_565 ?
C25 C27 O8 Cd2 -172.0(6) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.122


