# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Qingjin Meng'
_publ_contact_author_email       MENGQJ@NJU.EDU.CN

_publ_section_title              
;
Three-Dimensional Metal-Organic Frameworks Constructed
from Bix and 1,2,4-Benzenetricarboxylate: Synthesis, Structures and
Fluorescence Properties
;
loop_
_publ_author_name
'Qingjin Meng.'
'Xianying Duan.'
'Song Gao.'
'Yi-Zhi Li.'
'Jian-Guo Lin.'
;
Chang-Sheng Lu
;
'Zhen-Da Lu.'
'Jing Yao.'

# Attachment '61213B.cif'

data_61213b
_database_code_depnum_ccdc_archive 'CCDC 682147'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H34 Cd3 N8 O12'
_chemical_formula_sum            'C46 H34 Cd3 N8 O12'
_chemical_formula_weight         1228.01

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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                   21.909(6)
_cell_length_b                   9.982(3)
_cell_length_c                   20.680(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.377(5)
_cell_angle_gamma                90.00
_cell_volume                     4239(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      19.90

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.7986
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10328
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3734
_reflns_number_gt                2962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0297P)^2^+1.8644P] where P=(Fo^2^+2Fc^2^)/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         3734
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.3981(3) 0.8579(6) 0.3535(3) 0.0459(16) Uani 1 1 d . . .
H1 H 0.4400 0.8381 0.3550 0.055 Uiso 1 1 calc R . .
C2 C 0.3595(3) 0.9399(6) 0.3028(3) 0.0442(16) Uani 1 1 d . . .
H2 H 0.3761 0.9757 0.2709 0.053 Uiso 1 1 calc R . .
C3 C 0.2972(3) 0.9711(6) 0.2974(3) 0.0356(14) Uani 1 1 d . . .
C4 C 0.2753(3) 0.9191(7) 0.3470(4) 0.0579(19) Uani 1 1 d . . .
H4 H 0.2337 0.9402 0.3460 0.070 Uiso 1 1 calc R . .
C5 C 0.3143(3) 0.8361(7) 0.3982(4) 0.059(2) Uani 1 1 d . . .
H5 H 0.2982 0.8010 0.4307 0.071 Uiso 1 1 calc R . .
C6 C 0.3757(3) 0.8047(6) 0.4018(3) 0.0363(14) Uani 1 1 d . . .
C7 C 0.2553(3) 1.0614(6) 0.2411(3) 0.0450(16) Uani 1 1 d . . .
H7A H 0.2619 1.1534 0.2572 0.054 Uiso 1 1 calc R . .
H7B H 0.2690 1.0544 0.2014 0.054 Uiso 1 1 calc R . .
C8 C 0.1532(3) 0.9343(6) 0.1739(3) 0.0412(15) Uani 1 1 d . . .
H8 H 0.1701 0.8800 0.1476 0.049 Uiso 1 1 calc R . .
C9 C 0.0914(3) 0.9338(5) 0.1739(3) 0.0368(14) Uani 1 1 d . . .
H9 H 0.0580 0.8782 0.1472 0.044 Uiso 1 1 calc R . .
C10 C 0.1439(3) 1.0822(5) 0.2459(3) 0.0382(14) Uani 1 1 d . . .
H10 H 0.1544 1.1494 0.2792 0.046 Uiso 1 1 calc R . .
C11 C 0.4141(3) 0.7054(6) 0.4546(3) 0.0448(16) Uani 1 1 d . . .
H11A H 0.3985 0.7072 0.4931 0.054 Uiso 1 1 calc R . .
H11B H 0.4058 0.6166 0.4344 0.054 Uiso 1 1 calc R . .
C12 C 0.5172(3) 0.8280(5) 0.5235(3) 0.0403(15) Uani 1 1 d . . .
H12 H 0.4993 0.8926 0.5440 0.048 Uiso 1 1 calc R . .
C13 C 0.5283(3) 0.6574(5) 0.4641(3) 0.0368(14) Uani 1 1 d . . .
H13 H 0.5184 0.5826 0.4356 0.044 Uiso 1 1 calc R . .
C14 C 0.5800(3) 0.8160(6) 0.5303(3) 0.0445(16) Uani 1 1 d . . .
H14 H 0.6133 0.8723 0.5561 0.053 Uiso 1 1 calc R . .
C15 C 0.5912(3) 0.8149(5) 0.3491(3) 0.0308(13) Uani 1 1 d . . .
C16 C 0.5957(2) 0.9633(5) 0.3640(3) 0.0256(12) Uani 1 1 d . . .
C17 C 0.6540(2) 1.0233(5) 0.4032(3) 0.0288(12) Uani 1 1 d . . .
C18 C 0.6569(2) 1.1624(5) 0.4084(3) 0.0281(12) Uani 1 1 d . . .
H18 H 0.6959 1.2031 0.4344 0.034 Uiso 1 1 calc R . .
C19 C 0.6029(2) 1.2417(5) 0.3756(3) 0.0271(12) Uani 1 1 d . . .
C20 C 0.5451(3) 1.1811(5) 0.3385(3) 0.0328(13) Uani 1 1 d . . .
H20 H 0.5083 1.2328 0.3167 0.039 Uiso 1 1 calc R . .
C21 C 0.5418(3) 1.0423(5) 0.3334(3) 0.0313(13) Uani 1 1 d . . .
H21 H 0.5022 1.0018 0.3089 0.038 Uiso 1 1 calc R . .
C22 C 0.6062(3) 1.3931(5) 0.3847(3) 0.0295(12) Uani 1 1 d . . .
C23 C 0.7146(2) 0.9478(5) 0.4439(3) 0.0292(13) Uani 1 1 d . . .
Cd1 Cd 0.0000 1.08238(5) 0.2500 0.02762(16) Uani 1 2 d S . .
Cd2 Cd 0.673094(18) 0.64399(4) 0.46653(2) 0.03050(14) Uani 1 1 d . . .
N1 N 0.1859(2) 1.0297(4) 0.2197(2) 0.0366(11) Uani 1 1 d . . .
N2 N 0.0861(2) 1.0281(4) 0.2193(2) 0.0353(11) Uani 1 1 d . . .
N3 N 0.5872(2) 0.7062(4) 0.4927(2) 0.0343(11) Uani 1 1 d . . .
N4 N 0.4846(2) 0.7280(4) 0.4810(2) 0.0357(11) Uani 1 1 d . . .
O1 O 0.64414(17) 0.7514(3) 0.3659(2) 0.0341(9) Uani 1 1 d . . .
O2 O 0.53580(18) 0.7665(3) 0.3197(2) 0.0399(10) Uani 1 1 d . . .
O3 O 0.71464(17) 0.8799(3) 0.49498(19) 0.0310(9) Uani 1 1 d . . .
O4 O 0.76416(18) 0.9641(4) 0.4284(2) 0.0407(10) Uani 1 1 d . . .
O5 O 0.65943(18) 1.4383(3) 0.4238(2) 0.0442(11) Uani 1 1 d . . .
O6 O 0.55553(18) 1.4577(3) 0.3558(2) 0.0374(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.031(3) 0.057(4) 0.054(4) 0.003(4) 0.021(3) 0.003(3)
C2 0.037(4) 0.055(4) 0.044(4) 0.009(3) 0.019(3) 0.004(3)
C3 0.027(3) 0.047(3) 0.031(3) -0.003(3) 0.009(3) 0.001(3)
C4 0.036(4) 0.092(5) 0.049(4) 0.006(4) 0.019(4) 0.013(4)
C5 0.038(4) 0.097(6) 0.047(4) 0.030(4) 0.019(4) 0.009(4)
C6 0.030(3) 0.043(3) 0.039(3) -0.003(3) 0.015(3) 0.002(3)
C7 0.023(3) 0.056(4) 0.052(4) 0.003(3) 0.008(3) 0.001(3)
C8 0.046(4) 0.041(3) 0.038(4) -0.008(3) 0.015(3) 0.005(3)
C9 0.032(3) 0.032(3) 0.043(4) -0.003(3) 0.008(3) -0.004(2)
C10 0.033(3) 0.037(3) 0.043(4) -0.009(3) 0.011(3) 0.003(3)
C11 0.030(3) 0.052(4) 0.057(4) 0.001(3) 0.020(3) 0.000(3)
C12 0.045(4) 0.036(3) 0.044(4) -0.007(3) 0.021(3) 0.003(3)
C13 0.038(3) 0.028(3) 0.042(4) 0.002(3) 0.011(3) 0.005(3)
C14 0.048(4) 0.040(3) 0.041(4) -0.007(3) 0.009(3) 0.001(3)
C15 0.043(4) 0.022(3) 0.026(3) 0.002(2) 0.009(3) -0.003(3)
C16 0.033(3) 0.020(3) 0.024(3) -0.002(2) 0.010(3) 0.000(2)
C17 0.031(3) 0.027(3) 0.031(3) 0.006(2) 0.014(3) 0.005(2)
C18 0.025(3) 0.024(3) 0.030(3) 0.001(2) 0.004(3) -0.003(2)
C19 0.036(3) 0.021(3) 0.025(3) 0.000(2) 0.012(3) 0.005(2)
C20 0.028(3) 0.030(3) 0.037(3) 0.005(3) 0.007(3) 0.008(2)
C21 0.030(3) 0.031(3) 0.033(3) -0.004(3) 0.010(3) -0.006(2)
C22 0.035(3) 0.026(3) 0.032(3) 0.002(3) 0.016(3) -0.002(3)
C23 0.026(3) 0.018(3) 0.038(3) -0.010(3) 0.004(3) -0.006(2)
Cd1 0.0242(3) 0.0210(3) 0.0358(3) 0.000 0.0081(3) 0.000
Cd2 0.0271(2) 0.0217(2) 0.0385(3) 0.00248(18) 0.00603(19) 0.00332(16)
N1 0.024(2) 0.046(3) 0.036(3) -0.001(2) 0.006(2) 0.002(2)
N2 0.031(3) 0.032(3) 0.041(3) -0.004(2) 0.011(2) 0.003(2)
N3 0.032(3) 0.030(2) 0.041(3) 0.001(2) 0.012(2) 0.006(2)
N4 0.031(3) 0.035(3) 0.040(3) 0.004(2) 0.012(2) 0.006(2)
O1 0.042(2) 0.0199(18) 0.037(2) -0.0017(17) 0.010(2) 0.0075(17)
O2 0.039(2) 0.025(2) 0.043(2) -0.0027(18) -0.002(2) -0.0058(17)
O3 0.035(2) 0.0240(19) 0.032(2) 0.0048(17) 0.0089(19) -0.0004(16)
O4 0.029(2) 0.042(2) 0.050(3) 0.012(2) 0.013(2) 0.0126(18)
O5 0.036(2) 0.0199(19) 0.065(3) -0.0025(19) 0.002(2) 0.0000(17)
O6 0.034(2) 0.0250(19) 0.052(3) 0.0069(19) 0.013(2) 0.0103(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.364(8) . ?
C1 C2 1.366(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(8) . ?
C3 C7 1.506(8) . ?
C4 C5 1.380(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(8) . ?
C5 H5 0.9300 . ?
C6 C11 1.497(8) . ?
C7 N1 1.463(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.355(7) . ?
C8 N1 1.357(7) . ?
C8 H8 0.9300 . ?
C9 N2 1.364(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.310(7) . ?
C10 N1 1.327(6) . ?
C10 H10 0.9300 . ?
C11 N4 1.465(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.338(8) . ?
C12 N4 1.357(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.312(7) . ?
C13 N4 1.331(6) . ?
C13 H13 0.9300 . ?
C14 N3 1.384(7) . ?
C14 H14 0.9300 . ?
C15 O2 1.250(6) . ?
C15 O1 1.259(6) . ?
C15 C16 1.509(7) . ?
C16 C21 1.378(7) . ?
C16 C17 1.388(7) . ?
C17 C18 1.392(6) . ?
C17 C23 1.505(7) . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(7) . ?
C19 C22 1.521(7) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.242(6) . ?
C22 O5 1.250(6) . ?
C23 O4 1.245(6) . ?
C23 O3 1.254(6) . ?
Cd1 N2 2.255(4) . ?
Cd1 N2 2.255(4) 2 ?
Cd1 O2 2.299(4) 3_455 ?
Cd1 O2 2.299(4) 4 ?
Cd1 O6 2.441(4) 4_545 ?
Cd1 O6 2.441(4) 3_445 ?
Cd2 O5 2.214(4) 1_545 ?
Cd2 N3 2.220(4) . ?
Cd2 O1 2.229(4) . ?
Cd2 O3 2.319(4) 7_666 ?
Cd2 O4 2.387(4) 7_666 ?
Cd2 O3 2.520(3) . ?
O2 Cd1 2.299(4) 3_545 ?
O3 Cd2 2.319(3) 7_666 ?
O4 Cd2 2.387(4) 7_666 ?
O5 Cd2 2.214(4) 1_565 ?
O6 Cd1 2.441(4) 3 ?

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
C6 C1 C2 120.7(5) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 122.3(6) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 116.7(6) . . ?
C2 C3 C7 121.5(5) . . ?
C4 C3 C7 121.7(5) . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 118.2(6) . . ?
C5 C6 C11 119.1(5) . . ?
C1 C6 C11 122.5(5) . . ?
N1 C7 C3 113.2(5) . . ?
N1 C7 H7A 108.9 . . ?
C3 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C3 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 N1 106.6(5) . . ?
C9 C8 H8 126.7 . . ?
N1 C8 H8 126.7 . . ?
C8 C9 N2 108.8(5) . . ?
C8 C9 H9 125.6 . . ?
N2 C9 H9 125.6 . . ?
N2 C10 N1 111.8(5) . . ?
N2 C10 H10 124.1 . . ?
N1 C10 H10 124.1 . . ?
N4 C11 C6 115.0(5) . . ?
N4 C11 H11A 108.5 . . ?
C6 C11 H11A 108.5 . . ?
N4 C11 H11B 108.5 . . ?
C6 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C14 C12 N4 107.0(5) . . ?
C14 C12 H12 126.5 . . ?
N4 C12 H12 126.5 . . ?
N3 C13 N4 111.7(5) . . ?
N3 C13 H13 124.1 . . ?
N4 C13 H13 124.1 . . ?
C12 C14 N3 109.1(5) . . ?
C12 C14 H14 125.4 . . ?
N3 C14 H14 125.4 . . ?
O2 C15 O1 125.8(5) . . ?
O2 C15 C16 117.4(5) . . ?
O1 C15 C16 116.7(5) . . ?
C21 C16 C17 119.2(5) . . ?
C21 C16 C15 119.0(5) . . ?
C17 C16 C15 121.6(5) . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 C23 124.3(4) . . ?
C18 C17 C23 116.6(5) . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 C22 120.2(5) . . ?
C18 C19 C22 120.6(5) . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.4(5) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
O6 C22 O5 126.9(5) . . ?
O6 C22 C19 117.4(5) . . ?
O5 C22 C19 115.6(5) . . ?
O4 C23 O3 122.9(5) . . ?
O4 C23 C17 118.0(5) . . ?
O3 C23 C17 118.9(5) . . ?
N2 Cd1 N2 152.2(2) . 2 ?
N2 Cd1 O2 103.45(15) . 3_455 ?
N2 Cd1 O2 98.73(15) 2 3_455 ?
N2 Cd1 O2 98.73(15) . 4 ?
N2 Cd1 O2 103.45(15) 2 4 ?
O2 Cd1 O2 73.83(19) 3_455 4 ?
N2 Cd1 O6 80.22(14) . 4_545 ?
N2 Cd1 O6 85.69(15) 2 4_545 ?
O2 Cd1 O6 157.56(13) 3_455 4_545 ?
O2 Cd1 O6 83.73(13) 4 4_545 ?
N2 Cd1 O6 85.69(15) . 3_445 ?
N2 Cd1 O6 80.22(14) 2 3_445 ?
O2 Cd1 O6 83.73(13) 3_455 3_445 ?
O2 Cd1 O6 157.56(13) 4 3_445 ?
O6 Cd1 O6 118.70(17) 4_545 3_445 ?
O5 Cd2 N3 110.40(15) 1_545 . ?
O5 Cd2 O1 96.80(14) 1_545 . ?
N3 Cd2 O1 95.95(15) . . ?
O5 Cd2 O3 91.23(13) 1_545 7_666 ?
N3 Cd2 O3 146.38(16) . 7_666 ?
O1 Cd2 O3 107.05(13) . 7_666 ?
O5 Cd2 O4 84.22(14) 1_545 7_666 ?
N3 Cd2 O4 99.93(15) . 7_666 ?
O1 Cd2 O4 162.65(13) . 7_666 ?
O3 Cd2 O4 55.61(12) 7_666 7_666 ?
O5 Cd2 O3 161.39(13) 1_545 . ?
N3 Cd2 O3 87.10(14) . . ?
O1 Cd2 O3 74.37(12) . . ?
O3 Cd2 O3 76.25(12) 7_666 . ?
O4 Cd2 O3 99.39(13) 7_666 . ?
C10 N1 C8 107.0(5) . . ?
C10 N1 C7 125.8(5) . . ?
C8 N1 C7 127.1(5) . . ?
C10 N2 C9 105.8(4) . . ?
C13 N3 C14 105.0(5) . . ?
C13 N4 C12 107.1(5) . . ?
C13 N4 C11 125.6(5) . . ?
C12 N4 C11 127.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.110

# Attachment '70308b.cif'

data_70308b
_database_code_depnum_ccdc_archive 'CCDC 682148'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C83 H65 N16 O18 Zn4'
_chemical_formula_sum            'C83 H65 N16 O18 Zn4'
_chemical_formula_weight         1836.07

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.142(2)
_cell_length_b                   14.930(4)
_cell_length_c                   15.4664(16)
_cell_angle_alpha                114.061(2)
_cell_angle_beta                 106.5910(10)
_cell_angle_gamma                94.815(3)
_cell_volume                     1995.0(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      3.056
_cell_measurement_theta_max      25.458

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             939
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18626
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7849
_reflns_number_gt                5970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0500P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/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         7849
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
C1 C 0.7796(11) 1.0129(7) 1.0041(7) 0.044(2) Uani 0.50 1 d P . .
C2 C 0.6407(5) 1.0002(4) 0.9978(3) 0.0503(13) Uani 1 1 d . . .
C3 C 0.5209(5) 0.9574(3) 0.9081(3) 0.0430(11) Uani 1 1 d . . .
C4 C 0.3862(5) 0.9551(3) 0.9060(3) 0.0415(11) Uani 1 1 d . . .
H4 H 0.3113 0.9256 0.8445 0.050 Uiso 1 1 calc R . .
C5 C 0.5526(6) 0.9064(4) 0.8131(3) 0.0518(13) Uani 1 1 d . . .
C6 C 0.2020(4) 0.7374(3) 0.4645(3) 0.0328(9) Uani 1 1 d . . .
C7 C 0.0507(4) 0.6821(3) 0.4013(3) 0.0265(8) Uani 1 1 d . . .
C8 C -0.0504(4) 0.7026(3) 0.4525(3) 0.0327(9) Uani 1 1 d . . .
H8 H -0.0191 0.7434 0.5219 0.039 Uiso 1 1 calc R . .
C9 C -0.1905(4) 0.6627(3) 0.4000(3) 0.0333(9) Uani 1 1 d . . .
H9 H -0.2549 0.6777 0.4333 0.040 Uiso 1 1 calc R . .
C10 C -0.2388(4) 0.5987(3) 0.2955(3) 0.0273(8) Uani 1 1 d . . .
C11 C -0.1410(4) 0.5795(3) 0.2464(3) 0.0366(9) Uani 1 1 d . . .
H11 H -0.1725 0.5374 0.1772 0.044 Uiso 1 1 calc R . .
C12 C 0.0054(4) 0.6227(3) 0.2997(3) 0.0345(9) Uani 1 1 d . . .
C13 C 0.0962(4) 0.5966(3) 0.2378(3) 0.0309(8) Uani 1 1 d . . .
C14 C -0.3953(4) 0.5627(3) 0.2358(3) 0.0333(9) Uani 1 1 d . . .
C15 C 0.5401(4) 0.8596(3) 0.4709(3) 0.0238(7) Uani 1 1 d . . .
H15 H 0.4567 0.8201 0.4175 0.029 Uiso 1 1 calc R . .
C16 C 0.7092(4) 0.9242(3) 0.6136(3) 0.0354(9) Uani 1 1 d . . .
H16 H 0.7671 0.9378 0.6783 0.042 Uiso 1 1 calc R . .
C17 C 0.7356(5) 0.9697(3) 0.5569(3) 0.0440(11) Uani 1 1 d . . .
H17 H 0.8127 1.0210 0.5765 0.053 Uiso 1 1 calc R . .
C18 C 0.6098(4) 0.9540(3) 0.3839(3) 0.0315(8) Uani 1 1 d . . .
H18A H 0.6288 1.0268 0.4115 0.038 Uiso 1 1 calc R . .
H18B H 0.5123 0.9272 0.3383 0.038 Uiso 1 1 calc R . .
C19 C 0.7059(5) 0.9147(3) 0.3252(3) 0.0387(10) Uani 1 1 d . . .
C20 C 0.8073(5) 0.9805(4) 0.3223(3) 0.0439(11) Uani 1 1 d . . .
H20 H 0.8205 1.0497 0.3593 0.053 Uiso 1 1 calc R . .
C21 C 0.8898(5) 0.9420(4) 0.2634(4) 0.0525(13) Uani 1 1 d . . .
H21 H 0.9621 0.9853 0.2643 0.063 Uiso 1 1 calc R . .
C22 C 0.8647(4) 0.8437(3) 0.2064(3) 0.0323(9) Uani 1 1 d . . .
C23 C 0.7602(5) 0.7762(3) 0.2033(4) 0.0414(11) Uani 1 1 d . . .
H23 H 0.7447 0.7077 0.1614 0.050 Uiso 1 1 calc R . .
C24 C 0.6791(5) 0.8099(3) 0.2619(4) 0.0455(11) Uani 1 1 d . . .
H24 H 0.6080 0.7650 0.2602 0.055 Uiso 1 1 calc R . .
C25 C 0.9552(5) 0.8003(4) 0.1384(3) 0.0436(11) Uani 1 1 d . . .
H25A H 1.0113 0.8551 0.1367 0.052 Uiso 1 1 calc R . .
H25B H 1.0193 0.7668 0.1670 0.052 Uiso 1 1 calc R . .
C26 C 0.7667(4) 0.7528(3) -0.0286(3) 0.0371(10) Uani 1 1 d . . .
H26 H 0.7500 0.8162 -0.0176 0.045 Uiso 1 1 calc R . .
C27 C 0.7016(5) 0.6662(4) -0.1101(3) 0.0436(11) Uani 1 1 d . . .
H27 H 0.6329 0.6594 -0.1684 0.052 Uiso 1 1 calc R . .
C28 C 0.8511(4) 0.6323(3) -0.0064(3) 0.0339(9) Uani 1 1 d . . .
H28 H 0.9058 0.5975 0.0220 0.041 Uiso 1 1 calc R . .
C29 C 0.5312(4) 0.5887(3) 0.6232(3) 0.0328(9) Uani 1 1 d . . .
H29 H 0.4467 0.5714 0.6310 0.039 Uiso 1 1 calc R . .
C30 C 0.6962(4) 0.6728(3) 0.6066(3) 0.0271(8) Uani 1 1 d . . .
H30 H 0.7508 0.7226 0.6017 0.033 Uiso 1 1 calc R . .
C31 C 0.6273(5) 0.5347(3) 0.6191(3) 0.0391(10) Uani 1 1 d . . .
H31 H 0.6240 0.4743 0.6236 0.047 Uiso 1 1 calc R . .
C32 C 0.8686(4) 0.5599(3) 0.5941(2) 0.0274(8) Uani 1 1 d . . .
H32A H 0.8584 0.4878 0.5706 0.033 Uiso 1 1 calc R . .
H32B H 0.8845 0.5757 0.5424 0.033 Uiso 1 1 calc R . .
C33 C 0.9938(4) 0.6134(3) 0.6884(3) 0.0309(9) Uani 1 1 d . . .
C34 C 1.1262(5) 0.6397(4) 0.6807(3) 0.0419(10) Uani 1 1 d . . .
H34 H 1.1333 0.6313 0.6194 0.050 Uiso 1 1 calc R . .
C35 C 1.2471(5) 0.6794(4) 0.7701(3) 0.0437(11) Uani 1 1 d . . .
H35 H 1.3352 0.6964 0.7666 0.052 Uiso 1 1 calc R . .
C36 C 1.2386(4) 0.6933(3) 0.8605(3) 0.0263(8) Uani 1 1 d . . .
C37 C 1.1065(4) 0.6679(3) 0.8691(3) 0.0347(9) Uani 1 1 d . . .
H37 H 1.1005 0.6762 0.9307 0.042 Uiso 1 1 calc R . .
C38 C 0.9895(4) 0.6310(3) 0.7847(3) 0.0371(10) Uani 1 1 d . . .
H38 H 0.9021 0.6166 0.7902 0.045 Uiso 1 1 calc R . .
C39 C 1.3786(4) 0.7326(3) 0.9488(3) 0.0330(9) Uani 1 1 d . . .
H39A H 1.4466 0.6951 0.9277 0.040 Uiso 1 1 calc R . .
H39B H 1.4153 0.8029 0.9686 0.040 Uiso 1 1 calc R . .
C40 C 1.3181(4) 0.7900(3) 1.1080(3) 0.0344(9) Uani 1 1 d . . .
H40 H 1.3041 0.8532 1.1155 0.041 Uiso 1 1 calc R . .
H41 H 1.2701 0.7690 1.2229 0.041 Uiso 1 1 d R . .
C41 C 1.3001(4) 0.7425(3) 1.1688(3) 0.0303(8) Uani 1 1 d . . .
C42 C 1.3652(5) 0.6421(3) 1.0532(3) 0.0395(10) Uani 1 1 d . . .
H42 H 1.3896 0.5849 1.0132 0.047 Uiso 1 1 calc R . .
N1 N 0.5710(3) 0.6735(2) 0.6144(2) 0.0286(7) Uani 1 1 d . . .
N2 N 0.7339(4) 0.5867(3) 0.6068(2) 0.0344(8) Uani 1 1 d . . .
N3 N 1.3603(3) 0.7226(3) 1.0369(2) 0.0299(7) Uani 1 1 d . . .
N4 N 1.3324(4) 0.6519(3) 1.1300(2) 0.0350(8) Uani 1 1 d . . .
N5 N 0.5813(3) 0.8545(2) 0.5574(2) 0.0305(7) Uani 1 1 d . . .
N6 N 0.6288(4) 0.9260(2) 0.4683(3) 0.0324(7) Uani 1 1 d . . .
N7 N 0.8642(4) 0.7294(3) 0.0364(2) 0.0336(8) Uani 1 1 d . . .
N8 N 0.7481(4) 0.5898(3) -0.0969(3) 0.0355(8) Uani 1 1 d . . .
O1 O 0.8406(7) 1.0567(4) 0.9685(5) 0.0452(15) Uani 0.50 1 d P . .
O2 O 0.8657(8) 0.9852(6) 1.0601(5) 0.061(2) Uani 0.50 1 d P . .
H2A H 0.9538 0.9886 1.0488 0.073 Uiso 0.50 1 d PR . .
O3 O 0.6786(4) 0.9017(3) 0.8120(2) 0.0624(10) Uani 1 1 d . . .
O4 O 0.4471(3) 0.8660(2) 0.7298(2) 0.0372(7) Uani 1 1 d . . .
O5 O 0.2724(3) 0.7009(2) 0.5201(2) 0.0406(7) Uani 1 1 d . . .
O6 O 0.2435(3) 0.8135(2) 0.4630(2) 0.0352(6) Uani 1 1 d . . .
O7 O 0.2281(3) 0.6069(2) 0.2897(2) 0.0371(7) Uani 1 1 d . . .
O8 O 0.0507(3) 0.5670(2) 0.1467(2) 0.0372(7) Uani 1 1 d . . .
O9 O -0.4781(3) 0.5816(2) 0.2846(2) 0.0410(7) Uani 1 1 d . . .
O10 O -0.4323(3) 0.5140(3) 0.1406(2) 0.0487(8) Uani 1 1 d . . .
Zn1 Zn 0.67232(5) 0.44311(4) -0.19128(3) 0.03301(13) Uani 1 1 d . . .
Zn2 Zn 0.46611(5) 0.77978(3) 0.60436(3) 0.02773(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.054(6) 0.037(5) 0.029(4) 0.004(4) 0.011(4) 0.016(4)
C2 0.048(3) 0.066(3) 0.028(2) 0.003(2) 0.027(2) 0.020(2)
C3 0.054(3) 0.021(2) 0.036(2) 0.0019(17) 0.009(2) 0.0020(19)
C4 0.061(3) 0.031(2) 0.029(2) 0.0076(18) 0.019(2) 0.018(2)
C5 0.058(3) 0.049(3) 0.026(2) 0.006(2) 0.000(2) 0.013(2)
C6 0.034(2) 0.0246(19) 0.0222(19) 0.0000(15) 0.0006(16) 0.0072(17)
C7 0.0276(19) 0.0233(17) 0.0228(18) 0.0066(15) 0.0057(15) 0.0076(15)
C8 0.0225(19) 0.033(2) 0.028(2) 0.0033(16) 0.0028(16) 0.0091(16)
C9 0.0123(17) 0.039(2) 0.036(2) 0.0092(18) 0.0059(16) -0.0024(16)
C10 0.034(2) 0.0209(17) 0.0276(19) 0.0111(15) 0.0101(16) 0.0115(15)
C11 0.025(2) 0.041(2) 0.032(2) 0.0110(18) 0.0037(17) 0.0032(18)
C12 0.0206(19) 0.042(2) 0.0247(19) 0.0068(17) 0.0002(16) -0.0007(17)
C13 0.033(2) 0.0224(18) 0.028(2) 0.0049(15) 0.0073(17) 0.0060(16)
C14 0.027(2) 0.043(2) 0.033(2) 0.0180(18) 0.0119(17) 0.0187(18)
C15 0.0147(16) 0.0310(19) 0.0256(18) 0.0113(15) 0.0092(14) 0.0054(14)
C16 0.027(2) 0.031(2) 0.039(2) 0.0104(18) 0.0057(17) 0.0134(17)
C17 0.033(2) 0.033(2) 0.041(2) 0.0091(19) -0.0032(19) -0.0171(18)
C18 0.035(2) 0.031(2) 0.0228(18) 0.0088(16) 0.0083(16) 0.0060(17)
C19 0.047(3) 0.031(2) 0.041(2) 0.0186(19) 0.014(2) 0.0101(19)
C20 0.042(3) 0.044(3) 0.041(3) 0.012(2) 0.020(2) 0.007(2)
C21 0.035(2) 0.042(3) 0.041(3) -0.012(2) 0.010(2) -0.012(2)
C22 0.040(2) 0.031(2) 0.0172(18) 0.0041(15) 0.0087(16) 0.0039(17)
C23 0.037(2) 0.0144(18) 0.052(3) 0.0033(17) 0.006(2) 0.0008(16)
C24 0.041(3) 0.035(2) 0.049(3) 0.011(2) 0.016(2) -0.001(2)
C25 0.048(3) 0.049(3) 0.0170(19) 0.0028(18) 0.0080(18) 0.007(2)
C26 0.035(2) 0.041(2) 0.025(2) 0.0087(17) 0.0038(17) 0.0179(19)
C27 0.042(2) 0.059(3) 0.024(2) 0.014(2) 0.0065(19) 0.024(2)
C28 0.0202(18) 0.030(2) 0.027(2) 0.0029(16) -0.0095(15) 0.0010(16)
C29 0.0253(19) 0.043(2) 0.0175(18) 0.0097(16) -0.0019(15) 0.0019(17)
C30 0.0143(16) 0.0236(17) 0.036(2) 0.0123(16) -0.0006(15) 0.0061(14)
C31 0.049(3) 0.0248(19) 0.0222(19) 0.0057(16) -0.0094(18) 0.0064(18)
C32 0.0268(19) 0.038(2) 0.0106(15) 0.0044(15) 0.0054(14) 0.0158(16)
C33 0.0192(18) 0.035(2) 0.0259(19) 0.0073(16) -0.0009(15) 0.0078(15)
C34 0.031(2) 0.069(3) 0.035(2) 0.029(2) 0.0127(18) 0.023(2)
C35 0.027(2) 0.066(3) 0.043(3) 0.026(2) 0.0155(19) 0.009(2)
C36 0.0219(18) 0.0266(18) 0.0243(18) 0.0047(15) 0.0084(15) 0.0101(15)
C37 0.037(2) 0.052(2) 0.0139(17) 0.0086(17) 0.0163(16) 0.0080(19)
C38 0.0157(18) 0.054(3) 0.036(2) 0.015(2) 0.0088(16) 0.0116(18)
C39 0.0103(16) 0.053(2) 0.029(2) 0.0128(18) 0.0087(15) -0.0019(16)
C40 0.029(2) 0.047(2) 0.031(2) 0.0198(18) 0.0114(17) 0.0136(18)
C41 0.036(2) 0.032(2) 0.0239(19) 0.0111(16) 0.0129(17) 0.0161(17)
C42 0.032(2) 0.040(2) 0.041(2) 0.019(2) 0.0053(19) 0.0027(18)
N1 0.0221(16) 0.0301(16) 0.0272(16) 0.0081(13) 0.0056(13) 0.0111(13)
N2 0.0317(18) 0.0379(18) 0.0294(17) 0.0142(15) 0.0030(14) 0.0209(15)
N3 0.0208(15) 0.0455(19) 0.0257(16) 0.0177(15) 0.0066(13) 0.0152(14)
N4 0.0309(18) 0.0409(19) 0.0220(16) 0.0067(14) 0.0036(14) 0.0130(15)
N5 0.0300(17) 0.0200(15) 0.0297(17) 0.0059(13) 0.0031(14) 0.0010(13)
N6 0.0305(18) 0.0337(18) 0.0336(18) 0.0159(15) 0.0122(15) 0.0035(14)
N7 0.0286(17) 0.0363(18) 0.0240(17) 0.0039(14) 0.0071(14) 0.0067(15)
N8 0.0276(17) 0.044(2) 0.0283(17) 0.0119(15) 0.0057(14) 0.0122(15)
O1 0.048(4) 0.032(3) 0.037(3) 0.000(3) 0.013(3) 0.010(3)
O2 0.048(4) 0.069(5) 0.048(4) 0.010(4) 0.016(3) 0.014(4)
O3 0.055(2) 0.066(2) 0.0326(18) -0.0009(16) 0.0035(16) 0.0140(19)
O4 0.0402(17) 0.0311(14) 0.0324(15) 0.0056(12) 0.0151(13) 0.0078(13)
O5 0.0282(15) 0.0524(18) 0.0218(14) 0.0109(13) -0.0092(12) 0.0082(13)
O6 0.0216(14) 0.0396(16) 0.0409(16) 0.0184(13) 0.0086(12) -0.0023(12)
O7 0.0316(15) 0.0405(16) 0.0270(14) 0.0074(12) 0.0051(12) 0.0073(13)
O8 0.0350(16) 0.0420(16) 0.0290(15) 0.0106(13) 0.0108(13) 0.0122(13)
O9 0.0295(15) 0.067(2) 0.0233(14) 0.0198(14) 0.0055(12) 0.0140(14)
O10 0.0238(15) 0.059(2) 0.0302(16) 0.0015(14) -0.0052(12) -0.0032(14)
Zn1 0.0271(2) 0.0365(3) 0.0271(2) 0.00939(19) 0.00517(19) 0.00741(19)
Zn2 0.0273(2) 0.0233(2) 0.0225(2) 0.00556(17) 0.00184(18) 0.00566(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.238(12) . ?
C1 O2 1.266(12) . ?
C1 C2 1.375(11) . ?
C2 C3 1.411(7) . ?
C2 C4 1.479(5) 2_677 ?
C3 C4 1.353(7) . ?
C3 C5 1.497(7) . ?
C4 C2 1.479(5) 2_677 ?
C4 H4 0.9300 . ?
C5 O4 1.281(5) . ?
C5 O3 1.290(7) . ?
C6 O6 1.189(5) . ?
C6 O5 1.283(5) . ?
C6 C7 1.505(5) . ?
C7 C12 1.360(5) . ?
C7 C8 1.445(6) . ?
C8 C9 1.355(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(6) . ?
C10 C14 1.508(6) . ?
C11 C12 1.417(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.475(6) . ?
C13 O8 1.217(5) . ?
C13 O7 1.308(5) . ?
C14 O9 1.258(5) . ?
C14 O10 1.266(5) . ?
C15 N6 1.303(5) . ?
C15 N5 1.319(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 N5 1.383(5) . ?
C16 H16 0.9300 . ?
C17 N6 1.335(5) . ?
C17 H17 0.9300 . ?
C18 N6 1.493(5) . ?
C18 C19 1.512(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.384(6) . ?
C19 C24 1.417(6) . ?
C20 C21 1.396(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.323(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(6) . ?
C22 C25 1.570(6) . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N7 1.451(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.323(6) . ?
C26 N7 1.373(5) . ?
C26 H26 0.9300 . ?
C27 N8 1.339(6) . ?
C27 H27 0.9300 . ?
C28 N7 1.301(5) . ?
C28 N8 1.335(5) . ?
C28 H28 0.9300 . ?
C29 C31 1.315(6) . ?
C29 N1 1.367(5) . ?
C29 H29 0.9300 . ?
C30 N1 1.310(5) . ?
C30 N2 1.373(5) . ?
C30 H30 0.9300 . ?
C31 N2 1.381(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.483(5) . ?
C32 N2 1.499(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.418(6) . ?
C33 C34 1.419(6) . ?
C34 C35 1.417(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.420(5) . ?
C36 C39 1.525(5) . ?
C37 C38 1.354(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N3 1.490(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N3 1.358(5) . ?
C40 C41 1.429(6) . ?
C40 H40 0.9300 . ?
C41 N4 1.349(5) . ?
C41 H41 0.9201 . ?
C42 N4 1.279(6) . ?
C42 N3 1.326(5) . ?
C42 H42 0.9300 . ?
N1 Zn2 2.015(3) . ?
N4 Zn1 2.006(4) 2_766 ?
N5 Zn2 2.016(3) . ?
N8 Zn1 1.997(4) . ?
O2 H2A 0.9600 . ?
O4 Zn2 1.917(3) . ?
O5 Zn2 1.960(3) . ?
O7 Zn1 1.993(3) 2_665 ?
O9 Zn1 1.979(3) 2_565 ?
Zn1 O9 1.979(3) 2_565 ?
Zn1 O7 1.993(3) 2_665 ?
Zn1 N4 2.006(4) 2_766 ?

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 C1 O2 111.4(9) . . ?
O1 C1 C2 129.1(9) . . ?
O2 C1 C2 119.2(9) . . ?
C1 C2 C3 126.3(5) . . ?
C1 C2 C4 116.9(5) . 2_677 ?
C3 C2 C4 116.5(4) . 2_677 ?
C4 C3 C2 124.1(4) . . ?
C4 C3 C5 121.3(4) . . ?
C2 C3 C5 114.5(4) . . ?
C3 C4 C2 119.4(4) . 2_677 ?
C3 C4 H4 120.3 . . ?
C2 C4 H4 120.3 2_677 . ?
O4 C5 O3 119.8(4) . . ?
O4 C5 C3 116.8(5) . . ?
O3 C5 C3 123.4(4) . . ?
O6 C6 O5 125.7(4) . . ?
O6 C6 C7 117.8(4) . . ?
O5 C6 C7 116.4(4) . . ?
C12 C7 C8 120.0(3) . . ?
C12 C7 C6 123.4(4) . . ?
C8 C7 C6 116.3(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 C14 120.6(3) . . ?
C9 C10 C14 119.9(3) . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 118.8(4) . . ?
C7 C12 C13 125.8(4) . . ?
C11 C12 C13 115.4(3) . . ?
O8 C13 O7 123.7(4) . . ?
O8 C13 C12 122.5(4) . . ?
O7 C13 C12 113.8(3) . . ?
O9 C14 O10 125.4(4) . . ?
O9 C14 C10 117.6(3) . . ?
O10 C14 C10 117.0(3) . . ?
N6 C15 N5 112.7(3) . . ?
N6 C15 H15 123.7 . . ?
N5 C15 H15 123.7 . . ?
C17 C16 N5 107.9(4) . . ?
C17 C16 H16 126.1 . . ?
N5 C16 H16 126.1 . . ?
N6 C17 C16 106.6(4) . . ?
N6 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
N6 C18 C19 112.5(3) . . ?
N6 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N6 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 C18 120.8(4) . . ?
C24 C19 C18 119.2(4) . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.5(4) . . ?
C21 C22 C25 119.9(4) . . ?
C23 C22 C25 117.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
N7 C25 C22 110.4(4) . . ?
N7 C25 H25A 109.6 . . ?
C22 C25 H25A 109.6 . . ?
N7 C25 H25B 109.6 . . ?
C22 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 N7 105.4(4) . . ?
C27 C26 H26 127.3 . . ?
N7 C26 H26 127.3 . . ?
C26 C27 N8 110.7(4) . . ?
C26 C27 H27 124.7 . . ?
N8 C27 H27 124.7 . . ?
N7 C28 N8 110.3(4) . . ?
N7 C28 H28 124.8 . . ?
N8 C28 H28 124.8 . . ?
C31 C29 N1 111.7(4) . . ?
C31 C29 H29 124.2 . . ?
N1 C29 H29 124.2 . . ?
N1 C30 N2 109.0(4) . . ?
N1 C30 H30 125.5 . . ?
N2 C30 H30 125.5 . . ?
C29 C31 N2 105.3(4) . . ?
C29 C31 H31 127.4 . . ?
N2 C31 H31 127.4 . . ?
C33 C32 N2 113.4(3) . . ?
C33 C32 H32A 108.9 . . ?
N2 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
N2 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 122.8(4) . . ?
C34 C33 C32 118.4(4) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 C39 115.9(3) . . ?
C37 C36 C39 123.1(3) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C33 123.2(4) . . ?
C37 C38 H38 118.4 . . ?
C33 C38 H38 118.4 . . ?
N3 C39 C36 111.0(3) . . ?
N3 C39 H39A 109.4 . . ?
C36 C39 H39A 109.4 . . ?
N3 C39 H39B 109.4 . . ?
C36 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N3 C40 C41 104.7(4) . . ?
N3 C40 H40 127.7 . . ?
C41 C40 H40 127.7 . . ?
N4 C41 C40 106.9(3) . . ?
N4 C41 H41 127.5 . . ?
C40 C41 H41 125.6 . . ?
N4 C42 N3 112.4(4) . . ?
N4 C42 H42 123.8 . . ?
N3 C42 H42 123.8 . . ?
C30 N1 C29 106.4(3) . . ?
C30 N1 Zn2 122.6(3) . . ?
C29 N1 Zn2 130.9(3) . . ?
C30 N2 C31 107.7(3) . . ?
C30 N2 C32 122.8(4) . . ?
C31 N2 C32 129.6(3) . . ?
C42 N3 C40 107.8(4) . . ?
C42 N3 C39 126.4(4) . . ?
C40 N3 C39 125.3(3) . . ?
C42 N4 C41 108.2(4) . . ?
C42 N4 Zn1 129.5(3) . 2_766 ?
C41 N4 Zn1 122.3(3) . 2_766 ?
C15 N5 C16 104.6(3) . . ?
C15 N5 Zn2 126.7(3) . . ?
C16 N5 Zn2 127.9(3) . . ?
C15 N6 C17 108.2(3) . . ?
C15 N6 C18 126.1(3) . . ?
C17 N6 C18 125.6(3) . . ?
C28 N7 C26 108.0(3) . . ?
C28 N7 C25 126.6(4) . . ?
C26 N7 C25 125.2(4) . . ?
C28 N8 C27 105.5(3) . . ?
C28 N8 Zn1 127.8(3) . . ?
C27 N8 Zn1 126.7(3) . . ?
C1 O2 H2A 109.8 . . ?
C5 O4 Zn2 121.7(3) . . ?
C6 O5 Zn2 114.2(3) . . ?
C13 O7 Zn1 107.3(2) . 2_665 ?
C14 O9 Zn1 109.7(2) . 2_565 ?
O9 Zn1 O7 100.48(12) 2_565 2_665 ?
O9 Zn1 N8 110.71(14) 2_565 . ?
O7 Zn1 N8 112.15(14) 2_665 . ?
O9 Zn1 N4 107.04(14) 2_565 2_766 ?
O7 Zn1 N4 107.50(13) 2_665 2_766 ?
N8 Zn1 N4 117.50(14) . 2_766 ?
O4 Zn2 O5 102.88(13) . . ?
O4 Zn2 N1 112.75(13) . . ?
O5 Zn2 N1 102.66(13) . . ?
O4 Zn2 N5 112.74(13) . . ?
O5 Zn2 N5 121.99(13) . . ?
N1 Zn2 N5 103.60(14) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.082