# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 872213'
#TrackingRef 'Bu-Li-Cd.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H33 Cd6 N7 O30'
_chemical_formula_weight         1910.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   21.5221(15)
_cell_length_b                   21.5221(15)
_cell_length_c                   66.232(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     26569(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8298
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58633
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10367
_reflns_number_gt                10011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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 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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.463 0.011 12175 2933 ' '
2 0.000 0.000 0.455 167 99 ' '
3 0.000 0.000 0.955 167 101 ' '
4 0.333 0.667 0.121 167 99 ' '
5 0.333 0.667 0.621 167 101 ' '
6 0.667 0.333 0.288 167 101 ' '
7 0.667 0.333 0.788 167 99 ' '
_platon_squeeze_details          
;
;

_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^)+(0.0249P)^2^+253.2252P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_number_reflns         10367
_refine_ls_number_parameters     450
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.958
_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 0.65336(2) 0.52449(2) 0.862178(6) 0.02533(9) Uani 1 1 d . . .
Cd2 Cd 0.63383(2) 0.59825(3) 0.815669(6) 0.03715(11) Uani 1 1 d . . .
Cd3 Cd 0.33525(2) 0.37355(2) 0.741487(6) 0.03012(10) Uani 1 1 d . . .
O1 O 0.5599(2) 0.4935(2) 0.83250(6) 0.0371(10) Uani 1 1 d . . .
O2 O 0.5813(3) 0.4160(2) 0.84839(6) 0.0425(11) Uani 1 1 d . . .
O3 O 0.4060(2) 0.4065(2) 0.76997(7) 0.0396(11) Uani 1 1 d . . .
O4 O 0.3861(3) 0.3053(3) 0.75663(7) 0.0501(13) Uani 1 1 d . . .
O5 O 0.3997(4) 0.1292(3) 0.80265(10) 0.088(2) Uani 1 1 d U . .
O6 O 0.4380(4) 0.1579(3) 0.83307(8) 0.0733(19) Uani 1 1 d . . .
O7 O 0.7259(3) 0.4909(3) 0.87608(7) 0.0549(14) Uani 1 1 d . . .
O8 O 0.7455(2) 0.5912(2) 0.89054(7) 0.0392(10) Uani 1 1 d . . .
O9 O 0.9204(2) 0.4203(2) 0.88935(7) 0.0451(11) Uani 1 1 d . . .
O10 O 0.9072(3) 0.3894(3) 0.92174(7) 0.0525(13) Uani 1 1 d . . .
O11 O 0.8920(3) 0.6588(3) 0.95518(9) 0.0709(18) Uani 1 1 d . . .
O12 O 0.9527(3) 0.6090(3) 0.96227(8) 0.0637(16) Uani 1 1 d . . .
N1 N 0.6481(4) 0.6594(3) 0.84452(8) 0.0503(16) Uani 1 1 d . . .
N2 N 0.6563(3) 0.6306(2) 0.86090(8) 0.0294(10) Uani 1 1 d . A .
N3 N 0.6651(4) 0.6713(3) 0.87756(8) 0.0477(15) Uani 1 1 d . . .
C1 C 0.5513(4) 0.4322(3) 0.83503(9) 0.0382(15) Uani 1 1 d . . .
C2 C 0.5009(3) 0.3736(3) 0.82059(9) 0.0355(14) Uani 1 1 d . . .
C3 C 0.4778(3) 0.3885(3) 0.80284(9) 0.0317(13) Uani 1 1 d . . .
H3 H 0.4904 0.4366 0.7999 0.032 Uiso 1 1 calc R . .
C4 C 0.4373(3) 0.3358(3) 0.78954(9) 0.0361(14) Uani 1 1 d . . .
C5 C 0.4184(4) 0.2653(3) 0.79404(9) 0.0407(16) Uani 1 1 d . . .
H5 H 0.3885 0.2284 0.7849 0.041 Uiso 1 1 calc R . .
C6 C 0.4417(4) 0.2466(3) 0.81159(10) 0.0415(16) Uani 1 1 d . . .
C7 C 0.4820(3) 0.3037(3) 0.82521(9) 0.0348(14) Uani 1 1 d . . .
H7 H 0.4963 0.2937 0.8378 0.035 Uiso 1 1 calc R . .
C8 C 0.4082(3) 0.3507(3) 0.77071(9) 0.0340(14) Uani 1 1 d . . .
C9 C 0.4246(4) 0.1752(3) 0.81621(10) 0.0414(17) Uani 1 1 d . . .
C10 C 0.7552(3) 0.5388(4) 0.88917(9) 0.0418(16) Uani 1 1 d . . .
C11 C 0.8090(3) 0.5330(4) 0.90291(10) 0.0383(15) Uani 1 1 d . . .
C12 C 0.8342(3) 0.4859(4) 0.89801(10) 0.0404(16) Uani 1 1 d . . .
H12 H 0.8218 0.4610 0.8855 0.040 Uiso 1 1 calc R . .
C13 C 0.8777(3) 0.4759(3) 0.91175(10) 0.0337(14) Uani 1 1 d . . .
C14 C 0.9000(4) 0.5157(4) 0.92932(9) 0.0402(16) Uani 1 1 d . . .
H14 H 0.9298 0.5084 0.9384 0.040 Uiso 1 1 calc R . .
C15 C 0.8798(4) 0.5665(4) 0.93406(10) 0.0433(16) Uani 1 1 d . . .
C16 C 0.8319(3) 0.5751(4) 0.92125(8) 0.0365(15) Uani 1 1 d . . .
H16 H 0.8153 0.6073 0.9246 0.036 Uiso 1 1 calc R . .
C17 C 0.9058(4) 0.6108(4) 0.95240(10) 0.0466(18) Uani 1 1 d . . .
C18 C 0.9041(3) 0.4244(4) 0.90685(11) 0.0437(18) Uani 1 1 d . . .
C19 C 0.6369(5) 0.7153(4) 0.85055(11) 0.047(3) Uani 0.59 1 d PGU A 1
C20 C 0.6438(5) 0.7200(4) 0.87141(11) 0.040(2) Uani 0.59 1 d PGU A 1
C21 C 0.6392(5) 0.7737(5) 0.88170(12) 0.062(3) Uani 0.59 1 d PGU A 1
H21 H 0.6439 0.7769 0.8960 0.062 Uiso 0.59 1 calc PR A 1
C22 C 0.6278(5) 0.8228(5) 0.87113(14) 0.079(4) Uani 0.59 1 d PGU A 1
H22 H 0.6246 0.8596 0.8782 0.079 Uiso 0.59 1 calc PR A 1
C23 C 0.6209(5) 0.8181(5) 0.85027(15) 0.074(4) Uani 0.59 1 d PGU A 1
H23 H 0.6131 0.8517 0.8430 0.074 Uiso 0.59 1 calc PR A 1
C24 C 0.6255(5) 0.7644(5) 0.83998(12) 0.058(3) Uani 0.59 1 d PGU A 1
H24 H 0.6208 0.7612 0.8257 0.058 Uiso 0.59 1 calc PR A 1
C19' C 0.6830(7) 0.7329(4) 0.84848(14) 0.043(4) Uani 0.41 1 d PGU A 2
C20' C 0.6938(6) 0.7413(4) 0.86922(13) 0.028(3) Uani 0.41 1 d PGU A 2
C21' C 0.7200(6) 0.8086(5) 0.87794(11) 0.055(5) Uani 0.41 1 d PGU A 2
H21' H 0.7274 0.8143 0.8921 0.066 Uiso 0.41 1 calc PR A 2
C22' C 0.7355(7) 0.8675(4) 0.86592(16) 0.055(4) Uani 0.41 1 d PGU A 2
H22' H 0.7534 0.9135 0.8719 0.066 Uiso 0.41 1 calc PR A 2
C23' C 0.7247(7) 0.8592(5) 0.84518(15) 0.065(5) Uani 0.41 1 d PGU A 2
H23' H 0.7353 0.8995 0.8370 0.078 Uiso 0.41 1 calc PR A 2
C24' C 0.6985(7) 0.7919(6) 0.83645(11) 0.056(4) Uani 0.41 1 d PGU A 2
H24' H 0.6911 0.7862 0.8223 0.068 Uiso 0.41 1 calc PR A 2
O1W O 0.2301(4) 0.2686(4) 0.75067(11) 0.089(2) Uiso 1 1 d . . .
O2W O 0.6667 0.3333 0.85547(18) 0.046(2) Uiso 0.90 3 d SP B 1
O2W' O 0.6667 0.3333 0.8645(3) 0.049(4) Uiso 0.60 3 d SP C 2
O3W O 0.6667 0.3333 0.70307(10) 0.0316(15) Uiso 1 3 d S . .
O4W O 0.6667 0.3333 0.64901(11) 0.0357(16) Uiso 1 3 d S . .
O5W O 0.3333 0.6667 0.84765(18) 0.088(3) Uiso 1 3 d S . .
O14 O 0.7596(9) 0.5167(10) 0.7379(3) 0.140(7) Uiso 0.50 1 d PD . .
N4 N 0.6245(9) 0.4684(10) 0.7352(4) 0.156(9) Uiso 0.50 1 d PD . .
C25 C 0.6965(9) 0.5201(10) 0.7416(3) 0.090(6) Uiso 0.50 1 d PD . .
C26 C 0.6853(11) 0.5766(10) 0.7502(3) 0.086(6) Uiso 0.50 1 d PD . .
H26A H 0.6339 0.5602 0.7504 0.129 Uiso 0.50 1 calc PR . .
H26B H 0.7102 0.6200 0.7419 0.129 Uiso 0.50 1 calc PR . .
H26C H 0.7044 0.5873 0.7640 0.129 Uiso 0.50 1 calc PR . .
C27 C 0.5539(9) 0.4566(11) 0.7407(3) 0.089(6) Uiso 0.50 1 d PD . .
H27A H 0.5170 0.4165 0.7329 0.134 Uiso 0.50 1 calc PR . .
H27B H 0.5515 0.5000 0.7379 0.134 Uiso 0.50 1 calc PR . .
H27C H 0.5457 0.4453 0.7552 0.134 Uiso 0.50 1 calc PR . .
C28 C 0.6289(7) 0.4113(7) 0.7249(2) 0.043(3) Uiso 0.50 1 d PD . .
H28A H 0.5811 0.3753 0.7201 0.065 Uiso 0.50 1 calc PR . .
H28B H 0.6471 0.3888 0.7342 0.065 Uiso 0.50 1 calc PR . .
H28C H 0.6615 0.4312 0.7133 0.065 Uiso 0.50 1 calc PR . .

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
Cd1 0.0307(2) 0.0320(2) 0.01673(17) -0.00311(17) -0.00341(16) 0.01827(19)
Cd2 0.0421(3) 0.0531(3) 0.0209(2) 0.0014(2) -0.00621(19) 0.0273(2)
Cd3 0.0410(2) 0.0391(2) 0.01921(19) -0.00114(18) -0.00702(16) 0.0268(2)
O1 0.043(2) 0.031(2) 0.031(2) -0.0037(18) -0.0085(19) 0.0137(19)
O2 0.059(3) 0.038(2) 0.029(3) -0.0135(19) -0.024(2) 0.023(2)
O3 0.056(3) 0.034(2) 0.034(3) 0.0011(18) -0.024(2) 0.027(2)
O4 0.083(4) 0.053(3) 0.026(2) -0.013(2) -0.031(2) 0.043(3)
O5 0.146(5) 0.052(3) 0.062(4) 0.003(3) -0.033(4) 0.046(4)
O6 0.127(5) 0.050(3) 0.042(3) 0.002(2) -0.040(3) 0.043(3)
O7 0.056(3) 0.097(4) 0.032(3) -0.016(3) -0.021(2) 0.053(3)
O8 0.044(3) 0.055(3) 0.030(3) 0.006(2) -0.0035(19) 0.034(2)
O9 0.041(3) 0.039(2) 0.047(3) -0.022(2) -0.006(2) 0.014(2)
O10 0.084(4) 0.076(3) 0.033(3) -0.021(2) -0.026(2) 0.067(3)
O11 0.097(4) 0.081(4) 0.068(4) -0.044(3) -0.044(3) 0.070(4)
O12 0.089(4) 0.073(4) 0.051(4) -0.038(3) -0.039(3) 0.057(3)
N1 0.093(5) 0.037(3) 0.028(3) -0.001(2) -0.006(3) 0.037(3)
N2 0.042(3) 0.028(3) 0.019(2) 0.001(2) -0.0058(19) 0.018(2)
N3 0.090(5) 0.042(3) 0.026(3) -0.017(2) -0.019(3) 0.044(3)
C1 0.064(4) 0.041(4) 0.020(3) -0.006(3) -0.010(3) 0.034(3)
C2 0.050(4) 0.033(3) 0.023(3) -0.003(2) -0.004(3) 0.021(3)
C3 0.035(3) 0.033(3) 0.031(3) -0.002(3) -0.011(3) 0.020(3)
C4 0.049(4) 0.045(4) 0.024(3) -0.001(3) -0.007(3) 0.030(3)
C5 0.066(4) 0.038(4) 0.023(3) -0.015(3) -0.021(3) 0.029(3)
C6 0.056(4) 0.040(4) 0.025(3) 0.005(3) -0.012(3) 0.021(3)
C7 0.047(4) 0.036(3) 0.023(3) -0.001(3) -0.005(3) 0.022(3)
C8 0.047(4) 0.029(3) 0.024(3) -0.002(3) -0.013(3) 0.018(3)
C9 0.066(4) 0.045(4) 0.031(4) -0.022(3) -0.027(3) 0.041(4)
C10 0.036(3) 0.074(5) 0.018(3) -0.005(3) -0.006(3) 0.029(3)
C11 0.032(3) 0.061(4) 0.028(3) -0.010(3) -0.006(3) 0.028(3)
C12 0.032(3) 0.061(4) 0.034(4) -0.023(3) -0.009(3) 0.028(3)
C13 0.026(3) 0.052(4) 0.031(3) -0.013(3) -0.013(2) 0.025(3)
C14 0.059(4) 0.066(4) 0.016(3) -0.008(3) -0.012(3) 0.047(4)
C15 0.046(4) 0.067(5) 0.025(4) -0.018(3) -0.015(3) 0.034(4)
C16 0.044(4) 0.062(4) 0.017(3) -0.014(3) -0.013(3) 0.037(3)
C17 0.072(5) 0.064(5) 0.023(3) -0.023(3) -0.029(3) 0.049(4)
C18 0.027(3) 0.053(4) 0.044(4) -0.037(3) -0.011(3) 0.014(3)
C19 0.055(6) 0.040(5) 0.045(5) 0.004(4) -0.004(5) 0.024(5)
C20 0.048(6) 0.036(5) 0.040(5) 0.000(4) 0.005(5) 0.025(5)
C21 0.087(8) 0.052(6) 0.056(6) -0.007(5) 0.000(6) 0.041(6)
C22 0.096(8) 0.063(7) 0.086(7) -0.011(6) -0.012(7) 0.047(6)
C23 0.084(8) 0.067(7) 0.089(7) 0.005(6) -0.011(6) 0.051(6)
C24 0.067(7) 0.065(6) 0.051(6) 0.008(5) -0.008(5) 0.040(6)
C19' 0.049(10) 0.052(8) 0.030(7) 0.001(6) -0.007(8) 0.025(9)
C20' 0.025(6) 0.034(5) 0.024(5) -0.011(4) -0.008(5) 0.013(5)
C21' 0.083(13) 0.019(7) 0.065(10) -0.015(6) -0.046(10) 0.026(8)
C22' 0.066(8) 0.049(6) 0.050(6) 0.006(5) 0.000(6) 0.029(6)
C23' 0.085(9) 0.056(6) 0.051(7) 0.000(6) -0.006(7) 0.034(7)
C24' 0.071(9) 0.053(7) 0.040(7) 0.004(5) -0.010(7) 0.028(6)

_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 O7 2.223(4) . ?
Cd1 O2 2.252(4) . ?
Cd1 N2 2.254(4) . ?
Cd1 O9 2.279(4) 2_655 ?
Cd1 O6 2.295(5) 3_665 ?
Cd1 O8 2.584(5) . ?
Cd1 O1 2.648(4) . ?
Cd2 O5 2.213(5) 3_665 ?
Cd2 N1 2.252(5) . ?
Cd2 O11 2.283(5) 11_454 ?
Cd2 O12 2.295(5) 11_454 ?
Cd2 O1 2.296(4) . ?
Cd2 O6 2.610(5) 3_665 ?
Cd2 C17 2.636(6) 11_454 ?
Cd3 N3 2.244(6) 11_454 ?
Cd3 O10 2.249(4) 10_564 ?
Cd3 O3 2.302(4) . ?
Cd3 O1W 2.342(7) . ?
Cd3 O4 2.443(4) . ?
Cd3 O8 2.463(4) 11_454 ?
Cd3 C8 2.688(6) . ?
O1 C1 1.249(7) . ?
O2 C1 1.242(7) . ?
O3 C8 1.227(7) . ?
O4 C8 1.260(7) . ?
O5 C9 1.243(8) . ?
O5 Cd2 2.213(5) 2_655 ?
O6 C9 1.255(8) . ?
O6 Cd1 2.295(5) 2_655 ?
O6 Cd2 2.610(5) 2_655 ?
O7 C10 1.250(8) . ?
O8 C10 1.248(8) . ?
O8 Cd3 2.463(4) 17_554 ?
O9 C18 1.227(8) . ?
O9 Cd1 2.279(4) 3_665 ?
O10 C18 1.262(9) . ?
O10 Cd3 2.249(4) 16_654 ?
O11 C17 1.224(8) . ?
O11 Cd2 2.283(5) 17_554 ?
O12 C17 1.218(8) . ?
O12 Cd2 2.295(5) 17_554 ?
N1 N2 1.304(7) . ?
N1 C19' 1.396(9) . ?
N1 C19 1.399(9) . ?
N2 N3 1.362(7) . ?
N3 C20 1.398(9) . ?
N3 C20' 1.423(9) . ?
N3 Cd3 2.244(6) 17_554 ?
C1 C2 1.521(8) . ?
C2 C3 1.376(8) . ?
C2 C7 1.382(8) . ?
C3 C4 1.354(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(9) . ?
C4 C8 1.501(8) . ?
C5 C6 1.402(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(9) . ?
C6 C9 1.422(9) . ?
C7 H7 0.9500 . ?
C10 C11 1.526(8) . ?
C11 C12 1.407(9) . ?
C11 C16 1.447(8) . ?
C12 C13 1.396(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 C18 1.512(8) . ?
C14 C15 1.399(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(8) . ?
C15 C17 1.471(8) . ?
C16 H16 0.9500 . ?
C17 Cd2 2.636(6) 17_554 ?
C19 C20 1.388(5) . ?
C19 C24 1.388(5) . ?
C20 C21 1.388(5) . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9500 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9500 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9500 . ?
C24' H24' 0.9500 . ?
O14 C25 1.416(10) . ?
N4 C25 1.446(10) . ?
N4 C28 1.450(9) . ?
N4 C27 1.459(10) . ?
C25 C26 1.468(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
O7 Cd1 O2 93.60(17) . . ?
O7 Cd1 N2 132.6(2) . . ?
O2 Cd1 N2 133.73(17) . . ?
O7 Cd1 O9 96.83(18) . 2_655 ?
O2 Cd1 O9 92.41(19) . 2_655 ?
N2 Cd1 O9 85.83(18) . 2_655 ?
O7 Cd1 O6 92.6(2) . 3_665 ?
O2 Cd1 O6 90.5(2) . 3_665 ?
N2 Cd1 O6 85.1(2) . 3_665 ?
O9 Cd1 O6 169.89(17) 2_655 3_665 ?
O7 Cd1 O8 53.87(16) . . ?
O2 Cd1 O8 144.14(14) . . ?
N2 Cd1 O8 80.75(16) . . ?
O9 Cd1 O8 78.81(17) 2_655 . ?
O6 Cd1 O8 104.2(2) 3_665 . ?
O7 Cd1 O1 142.60(16) . . ?
O2 Cd1 O1 52.77(14) . . ?
N2 Cd1 O1 81.99(15) . . ?
O9 Cd1 O1 100.07(16) 2_655 . ?
O6 Cd1 O1 74.15(19) 3_665 . ?
O8 Cd1 O1 162.74(12) . . ?
O5 Cd2 N1 117.7(3) 3_665 . ?
O5 Cd2 O11 102.2(3) 3_665 11_454 ?
N1 Cd2 O11 135.5(2) . 11_454 ?
O5 Cd2 O12 103.2(2) 3_665 11_454 ?
N1 Cd2 O12 95.1(2) . 11_454 ?
O11 Cd2 O12 55.06(17) 11_454 11_454 ?
O5 Cd2 O1 113.0(2) 3_665 . ?
N1 Cd2 O1 89.25(18) . . ?
O11 Cd2 O1 92.81(18) 11_454 . ?
O12 Cd2 O1 136.32(19) 11_454 . ?
O5 Cd2 O6 52.09(19) 3_665 3_665 ?
N1 Cd2 O6 83.7(2) . 3_665 ?
O11 Cd2 O6 139.5(2) 11_454 3_665 ?
O12 Cd2 O6 148.8(2) 11_454 3_665 ?
O1 Cd2 O6 74.88(17) . 3_665 ?
O5 Cd2 C17 106.1(2) 3_665 11_454 ?
N1 Cd2 C17 115.7(2) . 11_454 ?
O11 Cd2 C17 27.64(18) 11_454 11_454 ?
O12 Cd2 C17 27.52(19) 11_454 11_454 ?
O1 Cd2 C17 114.9(2) . 11_454 ?
O6 Cd2 C17 157.4(2) 3_665 11_454 ?
N3 Cd3 O10 133.0(2) 11_454 10_564 ?
N3 Cd3 O3 138.3(2) 11_454 . ?
O10 Cd3 O3 87.99(18) 10_564 . ?
N3 Cd3 O1W 90.2(2) 11_454 . ?
O10 Cd3 O1W 82.5(2) 10_564 . ?
O3 Cd3 O1W 104.8(2) . . ?
N3 Cd3 O4 91.63(17) 11_454 . ?
O10 Cd3 O4 131.77(17) 10_564 . ?
O3 Cd3 O4 54.76(14) . . ?
O1W Cd3 O4 79.7(2) . . ?
N3 Cd3 O8 82.68(18) 11_454 11_454 ?
O10 Cd3 O8 87.32(17) 10_564 11_454 ?
O3 Cd3 O8 93.97(15) . 11_454 ?
O1W Cd3 O8 158.2(2) . 11_454 ?
O4 Cd3 O8 120.95(18) . 11_454 ?
N3 Cd3 C8 117.48(19) 11_454 . ?
O10 Cd3 C8 109.02(19) 10_564 . ?
O3 Cd3 C8 27.07(16) . . ?
O1W Cd3 C8 90.4(2) . . ?
O4 Cd3 C8 27.90(16) . . ?
O8 Cd3 C8 111.12(17) 11_454 . ?
C1 O1 Cd2 140.0(4) . . ?
C1 O1 Cd1 81.9(3) . . ?
Cd2 O1 Cd1 92.69(13) . . ?
C1 O2 Cd1 100.5(4) . . ?
C8 O3 Cd3 94.3(4) . . ?
C8 O4 Cd3 86.9(4) . . ?
C9 O5 Cd2 104.3(5) . 2_655 ?
C9 O6 Cd1 173.0(6) . 2_655 ?
C9 O6 Cd2 84.8(4) . 2_655 ?
Cd1 O6 Cd2 93.70(17) 2_655 2_655 ?
C10 O7 Cd1 99.5(4) . . ?
C10 O8 Cd3 140.5(4) . 17_554 ?
C10 O8 Cd1 82.8(4) . . ?
Cd3 O8 Cd1 94.07(14) 17_554 . ?
C18 O9 Cd1 138.2(4) . 3_665 ?
C18 O10 Cd3 102.1(4) . 16_654 ?
C17 O11 Cd2 92.4(4) . 17_554 ?
C17 O12 Cd2 92.0(4) . 17_554 ?
N2 N1 C19' 105.0(6) . . ?
N2 N1 C19 107.1(5) . . ?
C19' N1 C19 36.6(5) . . ?
N2 N1 Cd2 116.1(4) . . ?
C19' N1 Cd2 131.3(5) . . ?
C19 N1 Cd2 135.5(5) . . ?
N1 N2 N3 112.1(4) . . ?
N1 N2 Cd1 124.8(4) . . ?
N3 N2 Cd1 123.1(4) . . ?
N2 N3 C20 104.7(5) . . ?
N2 N3 C20' 102.3(6) . . ?
C20 N3 C20' 39.2(5) . . ?
N2 N3 Cd3 119.3(4) . 17_554 ?
C20 N3 Cd3 131.5(5) . 17_554 ?
C20' N3 Cd3 134.4(5) . 17_554 ?
O2 C1 O1 124.7(6) . . ?
O2 C1 C2 118.0(5) . . ?
O1 C1 C2 117.3(5) . . ?
C3 C2 C7 119.9(6) . . ?
C3 C2 C1 122.4(5) . . ?
C7 C2 C1 117.6(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 C8 121.5(5) . . ?
C5 C4 C8 119.1(5) . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 115.5(6) . . ?
C5 C6 C9 123.5(6) . . ?
C7 C6 C9 121.0(6) . . ?
C2 C7 C6 121.5(6) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O3 C8 O4 123.1(5) . . ?
O3 C8 C4 117.9(5) . . ?
O4 C8 C4 119.0(5) . . ?
O3 C8 Cd3 58.7(3) . . ?
O4 C8 Cd3 65.2(3) . . ?
C4 C8 Cd3 169.1(5) . . ?
O5 C9 O6 118.5(6) . . ?
O5 C9 C6 118.7(6) . . ?
O6 C9 C6 122.6(6) . . ?
O8 C10 O7 123.5(6) . . ?
O8 C10 C11 120.5(6) . . ?
O7 C10 C11 115.9(6) . . ?
C12 C11 C16 120.8(6) . . ?
C12 C11 C10 120.3(6) . . ?
C16 C11 C10 118.9(5) . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 C18 119.7(5) . . ?
C12 C13 C18 119.9(6) . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 C17 121.7(6) . . ?
C16 C15 C17 118.4(6) . . ?
C15 C16 C11 117.5(6) . . ?
C15 C16 H16 121.2 . . ?
C11 C16 H16 121.2 . . ?
O12 C17 O11 120.1(6) . . ?
O12 C17 C15 118.4(6) . . ?
O11 C17 C15 119.8(6) . . ?
O12 C17 Cd2 60.5(3) . 17_554 ?
O11 C17 Cd2 60.0(3) . 17_554 ?
C15 C17 Cd2 172.4(6) . 17_554 ?
O9 C18 O10 126.4(6) . . ?
O9 C18 C13 118.7(7) . . ?
O10 C18 C13 114.9(6) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 N1 106.8(5) . . ?
C24 C19 N1 133.1(5) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 N3 107.4(5) . . ?
C21 C20 N3 131.9(5) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' N1 107.0(7) . . ?
C24' C19' N1 132.5(7) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' N3 106.9(6) . . ?
C21' C20' N3 132.6(6) . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?
C25 N4 C28 106.9(13) . . ?
C25 N4 C27 133.0(16) . . ?
C28 N4 C27 118.4(15) . . ?
O14 C25 N4 126.6(16) . . ?
O14 C25 C26 131.8(17) . . ?
N4 C25 C26 101.2(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.532
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.082


data_1a
_database_code_depnum_ccdc_archive 'CCDC 872214'
#TrackingRef 'Bu-Li-Zn.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H10 N3 O13 Zn3'
_chemical_formula_weight         744.46

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           Tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   22.045(3)
_cell_length_b                   22.045(3)
_cell_length_c                   22.495(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10932(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    386(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      386(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD area-detector'
_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            41198
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         24.98
_reflns_number_total             4956
_reflns_number_gt                4164
_reflns_threshold_expression     >2sigma(I)

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.064 -0.055 -0.008 6683.0 2034.7
_platon_squeeze_details          
; ?
;

_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^)+(0.0702P)^2^+10.5116P] 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         4956
_refine_ls_number_parameters     217
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.192838(19) 0.656211(18) 1.129239(17) 0.02768(16) Uani 1 1 d . . .
Zn2 Zn 0.28698(3) 0.60818(2) 1.0000 0.02616(17) Uani 1 2 d S . .
C1 C 0.2297(2) 0.53450(17) 1.11241(17) 0.0417(10) Uani 1 1 d . . .
C2 C 0.23539(18) 0.47253(17) 1.13934(16) 0.0357(9) Uani 1 1 d . A .
C3 C 0.26828(17) 0.42676(15) 1.11110(16) 0.0333(9) Uani 1 1 d . . .
H3 H 0.2863 0.4340 1.0744 0.040 Uiso 1 1 calc R A .
C4 C 0.2074(2) 0.46065(17) 1.19347(18) 0.0442(11) Uani 1 1 d . . .
H4 H 0.1847 0.4910 1.2117 0.053 Uiso 1 1 calc R A .
C5 C 0.10744(19) 0.68242(18) 1.21998(17) 0.0410(10) Uani 1 1 d . . .
O6 O 0.06932(15) 0.64815(17) 1.19819(14) 0.0728(11) Uani 1 1 d . A .
C6 C 0.09600(17) 0.71270(19) 1.27883(18) 0.0393(9) Uani 1 1 d . . .
C7 C 0.31921(18) 0.6913(2) 1.10977(18) 0.0425(10) Uani 1 1 d . . .
C8 C 0.36980(17) 0.72599(19) 1.13830(17) 0.0375(9) Uani 1 1 d . A .
C9 C 0.35934(18) 0.7544(2) 1.19261(18) 0.0432(10) Uani 1 1 d . . .
H9 H 0.3213 0.7511 1.2101 0.052 Uiso 1 1 calc R A .
C10 C 0.1093(2) 0.6979(3) 1.0303(2) 0.0807(17) Uani 1 1 d U . .
C11 C 0.0595(3) 0.7205(4) 1.0642(4) 0.125(3) Uani 1 1 d U A .
H11 H 0.0592 0.7184 1.1055 0.150 Uiso 1 1 calc R . .
C12 C 0.0116(4) 0.7458(4) 1.0329(4) 0.162(4) Uani 1 1 d U . .
H12 H -0.0208 0.7629 1.0534 0.194 Uiso 1 1 calc R A .
N1 N 0.16279(16) 0.67249(18) 1.04878(15) 0.0552(11) Uani 1 1 d . A .
N2 N 0.19377(19) 0.65659(19) 1.0000 0.0306(10) Uani 1 2 d S . .
O1 O 0.25497(12) 0.54540(11) 0.93582(11) 0.0345(6) Uani 1 1 d . . .
O2 O 0.32781(11) 0.66632(12) 0.93823(11) 0.0357(6) Uani 1 1 d . . .
O3 O 0.1899(3) 0.5679(2) 1.1386(2) 0.0502(13) Uani 0.70 1 d P A 1
O3A O 0.2241(5) 0.5793(4) 1.1507(4) 0.033(2) Uani 0.30 1 d P A 2
O4 O 0.2677(2) 0.7014(3) 1.1325(3) 0.081(2) Uani 0.70 1 d P A 1
O4A O 0.2781(5) 0.6688(4) 1.1477(5) 0.028(2) Uani 0.30 1 d PU A 2
O5 O 0.15750(12) 0.69797(12) 1.19585(11) 0.0378(6) Uani 1 1 d . A .
O1W O 0.3701(2) 0.5564(2) 1.0000 0.0638(13) Uani 1 2 d S . .

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
Zn1 0.0349(3) 0.0338(3) 0.0144(2) -0.00430(16) 0.00317(16) 0.00289(18)
Zn2 0.0387(3) 0.0284(3) 0.0114(3) 0.000 0.000 -0.0047(3)
C1 0.066(3) 0.032(2) 0.028(2) 0.0049(17) 0.013(2) 0.004(2)
C2 0.050(2) 0.036(2) 0.0203(18) 0.0079(16) 0.0108(17) 0.0068(18)
C3 0.049(2) 0.0314(19) 0.0199(19) 0.0028(15) 0.0147(16) -0.0037(17)
C4 0.073(3) 0.0264(19) 0.033(2) 0.0067(17) 0.018(2) 0.010(2)
C5 0.051(2) 0.049(2) 0.023(2) -0.0156(18) 0.0065(18) -0.011(2)
O6 0.067(2) 0.105(3) 0.047(2) -0.051(2) 0.0234(17) -0.036(2)
C6 0.034(2) 0.054(2) 0.030(2) -0.0179(18) 0.0084(17) -0.0044(19)
C7 0.033(2) 0.063(3) 0.032(2) -0.023(2) 0.0054(17) -0.003(2)
C8 0.033(2) 0.054(2) 0.026(2) -0.0217(18) 0.0040(16) -0.0073(18)
C9 0.032(2) 0.065(3) 0.033(2) -0.019(2) 0.0052(17) -0.0045(19)
C10 0.076(3) 0.116(4) 0.050(3) 0.000(3) 0.001(2) 0.046(3)
C11 0.116(4) 0.158(5) 0.100(4) 0.005(4) 0.001(4) 0.062(4)
C12 0.148(5) 0.194(5) 0.144(5) 0.000(4) -0.004(4) 0.065(4)
N1 0.052(2) 0.089(3) 0.0238(18) -0.0045(18) -0.0008(16) 0.032(2)
N2 0.042(3) 0.039(2) 0.011(2) 0.000 0.000 0.006(2)
O1 0.0532(16) 0.0297(13) 0.0205(13) -0.0045(10) -0.0050(12) -0.0030(12)
O2 0.0377(14) 0.0466(15) 0.0227(13) 0.0093(12) -0.0046(11) -0.0110(12)
O3 0.066(3) 0.035(3) 0.050(3) 0.006(2) 0.022(3) 0.008(3)
O3A 0.061(7) 0.023(5) 0.015(5) -0.009(3) 0.010(5) -0.008(5)
O4 0.030(3) 0.128(6) 0.086(5) -0.082(5) 0.015(3) -0.016(4)
O4A 0.028(4) 0.035(4) 0.023(4) 0.003(3) 0.002(3) -0.002(3)
O5 0.0411(15) 0.0454(15) 0.0269(14) -0.0130(12) 0.0079(12) -0.0014(13)
O1W 0.085(3) 0.068(3) 0.039(3) 0.000 0.000 0.028(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3A 1.892(11) . ?
Zn1 O5 1.923(2) . ?
Zn1 O4 1.929(5) . ?
Zn1 O4A 1.945(11) . ?
Zn1 O3 1.959(5) . ?
Zn1 N1 1.960(4) . ?
Zn2 O2 2.094(2) 10_557 ?
Zn2 O2 2.094(2) . ?
Zn2 O1 2.121(2) . ?
Zn2 O1 2.121(2) 10_557 ?
Zn2 O1W 2.158(5) . ?
Zn2 N2 2.315(4) . ?
C1 O1 1.243(4) 10_557 ?
C1 O3 1.289(6) . ?
C1 O3A 1.316(10) . ?
C1 C2 1.500(5) . ?
C2 C4 1.390(5) . ?
C2 C3 1.395(5) . ?
C3 C8 1.403(5) 3_655 ?
C3 H3 0.9300 . ?
C4 C6 1.401(5) 15_457 ?
C4 H4 0.9300 . ?
C5 O6 1.232(5) . ?
C5 O5 1.277(5) . ?
C5 C6 1.504(5) . ?
C6 C9 1.382(5) 13_567 ?
C6 C4 1.401(5) 16_557 ?
C7 O2 1.227(4) 10_557 ?
C7 O4 1.265(6) . ?
C7 O4A 1.341(11) . ?
C7 C8 1.497(5) . ?
C8 C9 1.392(5) . ?
C8 C3 1.403(5) 4_565 ?
C9 C6 1.382(5) 13_567 ?
C9 H9 0.9300 . ?
C10 C10 1.365(11) 10_557 ?
C10 N1 1.369(6) . ?
C10 C11 1.426(8) . ?
C11 C12 1.386(10) . ?
C11 H11 0.9300 . ?
C12 C12 1.479(17) 10_557 ?
C12 H12 0.9300 . ?
N1 N2 1.339(4) . ?
N2 N1 1.339(4) 10_557 ?
O1 C1 1.243(4) 10_557 ?
O2 C7 1.227(4) 10_557 ?

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
O3A Zn1 O5 112.2(3) . . ?
O3A Zn1 O4 98.2(4) . . ?
O5 Zn1 O4 94.00(17) . . ?
O3A Zn1 O4A 73.8(4) . . ?
O5 Zn1 O4A 99.0(4) . . ?
O4 Zn1 O4A 24.7(3) . . ?
O3A Zn1 O3 25.1(3) . . ?
O5 Zn1 O3 112.20(17) . . ?
O4 Zn1 O3 122.5(3) . . ?
O4A Zn1 O3 98.7(3) . . ?
O3A Zn1 N1 121.5(3) . . ?
O5 Zn1 N1 119.66(13) . . ?
O4 Zn1 N1 103.3(3) . . ?
O4A Zn1 N1 119.9(3) . . ?
O3 Zn1 N1 105.7(2) . . ?
O2 Zn2 O2 83.16(14) 10_557 . ?
O2 Zn2 O1 173.89(10) 10_557 . ?
O2 Zn2 O1 95.21(10) . . ?
O2 Zn2 O1 95.21(10) 10_557 10_557 ?
O2 Zn2 O1 173.89(10) . 10_557 ?
O1 Zn2 O1 85.81(13) . 10_557 ?
O2 Zn2 O1W 87.63(13) 10_557 . ?
O2 Zn2 O1W 87.63(13) . . ?
O1 Zn2 O1W 86.42(12) . . ?
O1 Zn2 O1W 86.42(12) 10_557 . ?
O2 Zn2 N2 95.70(11) 10_557 . ?
O2 Zn2 N2 95.70(11) . . ?
O1 Zn2 N2 90.31(10) . . ?
O1 Zn2 N2 90.31(10) 10_557 . ?
O1W Zn2 N2 175.54(18) . . ?
O1 C1 O3 126.4(4) 10_557 . ?
O1 C1 O3A 117.9(6) 10_557 . ?
O3 C1 O3A 37.6(4) . . ?
O1 C1 C2 119.4(3) 10_557 . ?
O3 C1 C2 113.1(4) . . ?
O3A C1 C2 115.3(5) . . ?
C4 C2 C3 119.6(3) . . ?
C4 C2 C1 119.2(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C8 119.7(3) . 3_655 ?
C2 C3 H3 120.2 . . ?
C8 C3 H3 120.2 3_655 . ?
C2 C4 C6 121.4(4) . 15_457 ?
C2 C4 H4 119.3 . . ?
C6 C4 H4 119.3 15_457 . ?
O6 C5 O5 125.8(4) . . ?
O6 C5 C6 120.5(4) . . ?
O5 C5 C6 113.6(3) . . ?
C9 C6 C4 118.2(4) 13_567 16_557 ?
C9 C6 C5 121.5(3) 13_567 . ?
C4 C6 C5 120.3(3) 16_557 . ?
O2 C7 O4 125.0(4) 10_557 . ?
O2 C7 O4A 119.9(6) 10_557 . ?
O4 C7 O4A 37.0(4) . . ?
O2 C7 C8 119.4(3) 10_557 . ?
O4 C7 C8 113.9(4) . . ?
O4A C7 C8 114.8(6) . . ?
C9 C8 C3 119.4(3) . 4_565 ?
C9 C8 C7 118.9(3) . . ?
C3 C8 C7 121.7(3) 4_565 . ?
C6 C9 C8 121.8(4) 13_567 . ?
C6 C9 H9 119.1 13_567 . ?
C8 C9 H9 119.1 . . ?
C10 C10 N1 107.6(3) 10_557 . ?
C10 C10 C11 122.2(4) 10_557 . ?
N1 C10 C11 130.1(5) . . ?
C12 C11 C10 117.2(7) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 C12 120.5(5) . 10_557 ?
C11 C12 H12 119.7 . . ?
C12 C12 H12 119.7 10_557 . ?
N2 N1 C10 107.3(4) . . ?
N2 N1 Zn1 122.4(3) . . ?
C10 N1 Zn1 130.2(3) . . ?
N1 N2 N1 110.1(4) 10_557 . ?
N1 N2 Zn2 125.0(2) 10_557 . ?
N1 N2 Zn2 125.0(2) . . ?
C1 O1 Zn2 150.4(3) 10_557 . ?
C7 O2 Zn2 142.4(3) 10_557 . ?
C1 O3 Zn1 119.7(4) . . ?
C1 O3A Zn1 122.7(7) . . ?
C7 O4 Zn1 131.4(4) . . ?
C7 O4A Zn1 124.7(7) . . ?
C5 O5 Zn1 123.6(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.073