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

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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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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 N4 O9 Zn'
_chemical_formula_weight         725.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.4423(3)
_cell_length_b                   13.6677(4)
_cell_length_c                   21.4571(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6760(10)
_cell_angle_gamma                90.00
_cell_volume                     3197.25(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            23260
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5625
_reflns_number_gt                5208
_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 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)+(0.0321P)²+3.0088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refu
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5625
_refine_ls_number_parameters     475
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7183(2) 0.68098(19) -0.02042(12) 0.0317(6) Uani 1 1 d . . .
C2 C 0.8939(2) 0.65074(19) 0.07824(12) 0.0306(5) Uani 1 1 d . . .
C3 C 0.3306(3) 0.4406(2) 0.35656(13) 0.0375(6) Uani 1 1 d . . .
C4 C 0.8563(2) 0.66165(19) 0.19040(12) 0.0322(6) Uani 1 1 d . . .
C5 C -0.0443(3) 0.4058(2) 0.24298(14) 0.0407(7) Uani 1 1 d . . .
C6 C 0.8446(2) 0.65505(19) 0.00831(12) 0.0305(5) Uani 1 1 d . . .
C7 C 0.1989(2) 0.42925(19) 0.31617(12) 0.0341(6) Uani 1 1 d . . .
C8 C 0.5094(2) 0.3189(2) 0.23213(12) 0.0367(6) Uani 1 1 d . . .
H8 H 0.4477 0.3658 0.2249 0.044 Uiso 1 1 calc R . .
C9 C 0.8153(2) 0.67212(18) 0.11699(11) 0.0303(6) Uani 1 1 d . . .
C10 C 0.6958(2) 0.5460(2) 0.29328(12) 0.0347(6) Uani 1 1 d . . .
H10 H 0.6353 0.5197 0.2579 0.042 Uiso 1 1 calc R . .
C11 C 0.0437(3) 0.4104(2) 0.21164(13) 0.0409(7) Uani 1 1 d . . .
H11 H 0.0217 0.4067 0.1663 0.049 Uiso 1 1 calc R . .
C12 C 0.6977(2) 0.7035(2) 0.08719(12) 0.0342(6) Uani 1 1 d . . .
H12 H 0.6490 0.7227 0.1127 0.041 Uiso 1 1 calc R . .
C13 C 0.7770(2) 0.61236(19) 0.28077(12) 0.0329(6) Uani 1 1 d . . .
C14 C -0.2859(3) 0.4044(2) 0.09845(14) 0.0428(7) Uani 1 1 d . . .
H14 H -0.3085 0.4681 0.1046 0.051 Uiso 1 1 calc R . .
C15 C 0.1659(3) 0.4206(2) 0.24837(13) 0.0392(6) Uani 1 1 d . . .
H15 H 0.2262 0.4216 0.2275 0.047 Uiso 1 1 calc R . .
C16 C 1.0190(2) 0.6245(2) 0.10496(13) 0.0404(7) Uani 1 1 d . . .
H16 H 1.0525 0.6189 0.1501 0.048 Uiso 1 1 calc R . .
C17 C 0.5084(2) 0.2537(2) 0.18256(12) 0.0332(6) Uani 1 1 d . . .
C18 C 0.6496(2) 0.7073(2) 0.01875(12) 0.0351(6) Uani 1 1 d . . .
H18 H 0.5693 0.7282 -0.0002 0.042 Uiso 1 1 calc R . .
C19 C -0.3320(2) 0.3590(2) 0.03825(13) 0.0388(6) Uani 1 1 d . . .
H19 H -0.3857 0.3929 0.0037 0.047 Uiso 1 1 calc R . .
C20 C -0.2993(2) 0.2641(2) 0.02874(12) 0.0315(6) Uani 1 1 d . . .
C21 C 0.8636(3) 0.6536(2) 0.33382(13) 0.0416(7) Uani 1 1 d . . .
H21 H 0.9177 0.7008 0.3277 0.050 Uiso 1 1 calc R . .
C22 C -0.3521(2) 0.2165(2) -0.03658(12) 0.0346(6) Uani 1 1 d . . .
C23 C -0.0137(3) 0.4144(2) 0.31025(14) 0.0446(7) Uani 1 1 d . . .
H23 H -0.0743 0.4121 0.3309 0.053 Uiso 1 1 calc R . .
C24 C 0.6559(2) 0.6705(2) -0.09278(12) 0.0345(6) Uani 1 1 d . . .
C25 C 0.9236(3) 0.6366(2) -0.02977(13) 0.0376(6) Uani 1 1 d . . .
H25 H 0.8925 0.6398 -0.0751 0.045 Uiso 1 1 calc R . .
C26 C 0.1078(3) 0.4265(2) 0.34633(13) 0.0420(7) Uani 1 1 d . . .
H26 H 0.1287 0.4329 0.3915 0.050 Uiso 1 1 calc R . .
C27 C 0.7863(3) 0.5562(2) 0.40463(13) 0.0397(7) Uani 1 1 d . . .
H27 H 0.7908 0.5365 0.4468 0.048 Uiso 1 1 calc R . .
C28 C -0.2194(2) 0.2138(2) 0.08083(13) 0.0398(6) Uani 1 1 d . . .
H28 H -0.1978 0.1496 0.0752 0.048 Uiso 1 1 calc R . .
C29 C -0.2062(2) 0.3535(2) 0.14888(13) 0.0415(7) Uani 1 1 d . . .
C30 C 1.0912(3) 0.6075(2) 0.06620(15) 0.0473(8) Uani 1 1 d . . .
H30 H 1.1732 0.5910 0.0852 0.057 Uiso 1 1 calc R . .
C31 C 1.0441(3) 0.6144(2) -0.00165(15) 0.0452(7) Uani 1 1 d . . .
H31 H 1.0949 0.6039 -0.0276 0.054 Uiso 1 1 calc R . .
C32 C 0.6840(3) 0.2488(2) 0.30067(14) 0.0474(8) Uani 1 1 d . . .
H32 H 0.7458 0.2482 0.3406 0.057 Uiso 1 1 calc R . .
C33 C -0.1717(3) 0.2589(2) 0.14101(13) 0.0455(7) Uani 1 1 d . . .
H33 H -0.1172 0.2257 0.1756 0.055 Uiso 1 1 calc R . .
C34 C 0.8685(3) 0.6237(2) 0.39594(13) 0.0438(7) Uani 1 1 d . . .
H34 H 0.9278 0.6493 0.4321 0.053 Uiso 1 1 calc R . .
C35 C 0.5972(3) 0.1826(2) 0.19492(14) 0.0482(8) Uani 1 1 d . . .
H35 H 0.5971 0.1363 0.1632 0.058 Uiso 1 1 calc R . .
C36 C 0.6864(3) 0.1805(3) 0.25491(15) 0.0579(9) Uani 1 1 d . . .
H36 H 0.7475 0.1330 0.2640 0.069 Uiso 1 1 calc R . .
H1W H 0.582(3) 0.578(3) 0.4909(10) 0.065(11) Uiso 1 1 d D . .
H2W H 0.487(3) 0.552(3) 0.4453(17) 0.089(15) Uiso 1 1 d D . .
H3W H 0.526(3) 0.3869(18) 0.875(2) 0.085(15) Uiso 1 1 d D . .
H4W H 0.549(3) 0.475(2) 0.864(2) 0.099(17) Uiso 1 1 d D . .
H1M H 0.700(3) 0.616(2) 0.1889(14) 0.037(8) Uiso 1 1 d . . .
H2M H 0.427(3) 0.211(2) 0.0988(14) 0.032(8) Uiso 1 1 d . . .
N1 N 0.6992(2) 0.51765(17) 0.35335(10) 0.0345(5) Uani 1 1 d . . .
N2 N 0.5971(2) 0.31627(17) 0.29055(10) 0.0376(5) Uani 1 1 d . . .
N3 N 0.4214(2) 0.25581(18) 0.11979(11) 0.0354(5) Uani 1 1 d . . .
N4 N 0.7639(2) 0.63387(18) 0.21505(10) 0.0373(5) Uani 1 1 d . . .
O1 O 0.3538(2) 0.45879(19) 0.41569(9) 0.0573(6) Uani 1 1 d . . .
O2 O 0.41094(17) 0.43331(16) 0.32700(9) 0.0439(5) Uani 1 1 d . . .
O3 O -0.16864(18) 0.39888(18) 0.20990(10) 0.0575(7) Uani 1 1 d . . .
O4 O -0.31956(19) 0.12985(15) -0.04423(9) 0.0462(5) Uani 1 1 d . . .
O5 O -0.42646(19) 0.26088(16) -0.08155(9) 0.0495(5) Uani 1 1 d . . .
O6 O 0.67112(19) 0.59811(15) -0.12330(9) 0.0467(5) Uani 1 1 d . . .
O7 O 0.96047(17) 0.67652(16) 0.22516(9) 0.0449(5) Uani 1 1 d . . .
O8 O 0.5488(2) 0.58713(19) 0.45213(11) 0.0616(7) Uani 1 1 d D . .
O9 O 0.4891(2) 0.4368(2) 0.85791(14) 0.0666(7) Uani 1 1 d D . .
Zn1 Zn 0.58473(3) 0.40760(2) 0.366144(14) 0.03690(12) 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
C1 C18 1.362(4) . ?
C1 C6 1.433(3) . ?
C1 C24 1.506(3) . ?
C2 C16 1.417(4) . ?
C2 C9 1.428(4) . ?
C2 C6 1.435(3) . ?
C3 O1 1.240(3) . ?
C3 O2 1.270(4) . ?
C3 C7 1.500(4) . ?
C4 O7 1.216(3) . ?
C4 N4 1.372(3) . ?
C4 C9 1.508(3) . ?
C5 C11 1.371(4) . ?
C5 C23 1.383(4) . ?
C5 O3 1.387(3) . ?
C6 C25 1.412(4) . ?
C7 C26 1.385(4) . ?
C7 C15 1.393(4) . ?
C8 N2 1.348(3) . ?
C8 C17 1.385(4) . ?
C8 H8 0.9300 . ?
C9 C12 1.371(4) . ?
C10 N1 1.335(3) . ?
C10 C13 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C15 1.388(4) . ?
C11 H11 0.9300 . ?
C12 C18 1.404(3) . ?
C12 H12 0.9300 . ?
C13 C21 1.382(4) . ?
C13 N4 1.403(3) . ?
C14 C29 1.374(4) . ?
C14 C19 1.385(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C30 1.358(4) . ?
C16 H16 0.9300 . ?
C17 C35 1.373(4) . ?
C17 N3 1.412(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 C28 1.392(4) . ?
C20 C22 1.496(3) . ?
C21 C34 1.379(4) . ?
C21 H21 0.9300 . ?
C22 O5 1.235(3) . ?
C22 O4 1.267(3) . ?
C23 C26 1.381(4) . ?
C23 H23 0.9300 . ?
C24 O6 1.228(3) . ?
C24 N3 1.349(3) 3_665 ?
C25 C31 1.361(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N1 1.347(3) . ?
C27 C34 1.370(4) . ?
C27 H27 0.9300 . ?
C28 C33 1.384(4) . ?
C28 H28 0.9300 . ?
C29 C33 1.377(4) . ?
C29 O3 1.394(3) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N2 1.325(4) . ?
C32 C36 1.362(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 Zn1 2.067(2) . ?
N2 Zn1 2.085(2) . ?
N3 C24 1.349(3) 3_665 ?
N3 H2M 0.78(3) . ?
N4 H1M 0.82(3) . ?
O2 Zn1 1.9414(19) . ?
O4 Zn1 1.9701(18) 4_465 ?
O8 H1W 0.813(18) . ?
O8 H2W 0.832(18) . ?
O9 H3W 0.823(18) . ?
O9 H4W 0.835(19) . ?
Zn1 O4 1.9701(18) 4_666 ?

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
C18 C1 C6 119.7(2) . . ?
C18 C1 C24 118.6(2) . . ?
C6 C1 C24 121.4(2) . . ?
C16 C2 C9 123.6(2) . . ?
C16 C2 C6 117.5(2) . . ?
C9 C2 C6 118.9(2) . . ?
O1 C3 O2 124.3(3) . . ?
O1 C3 C7 118.5(3) . . ?
O2 C3 C7 117.1(2) . . ?
O7 C4 N4 122.5(2) . . ?
O7 C4 C9 124.2(2) . . ?
N4 C4 C9 113.4(2) . . ?
C11 C5 C23 121.1(3) . . ?
C11 C5 O3 123.0(3) . . ?
C23 C5 O3 115.8(3) . . ?
C25 C6 C1 122.3(2) . . ?
C25 C6 C2 118.7(2) . . ?
C1 C6 C2 119.0(2) . . ?
C26 C7 C15 118.8(2) . . ?
C26 C7 C3 120.0(2) . . ?
C15 C7 C3 121.3(3) . . ?
N2 C8 C17 121.8(3) . . ?
N2 C8 H8 119.1 . . ?
C17 C8 H8 119.1 . . ?
C12 C9 C2 119.7(2) . . ?
C12 C9 C4 117.8(2) . . ?
C2 C9 C4 122.5(2) . . ?
N1 C10 C13 123.6(2) . . ?
N1 C10 H10 118.2 . . ?
C13 C10 H10 118.2 . . ?
C5 C11 C15 119.3(3) . . ?
C5 C11 H11 120.4 . . ?
C15 C11 H11 120.4 . . ?
C9 C12 C18 121.1(2) . . ?
C9 C12 H12 119.5 . . ?
C18 C12 H12 119.5 . . ?
C10 C13 C21 117.6(2) . . ?
C10 C13 N4 117.4(2) . . ?
C21 C13 N4 125.0(3) . . ?
C29 C14 C19 118.8(3) . . ?
C29 C14 H14 120.6 . . ?
C19 C14 H14 120.6 . . ?
C11 C15 C7 120.6(3) . . ?
C11 C15 H15 119.7 . . ?
C7 C15 H15 119.7 . . ?
C30 C16 C2 121.5(3) . . ?
C30 C16 H16 119.2 . . ?
C2 C16 H16 119.2 . . ?
C35 C17 C8 118.3(2) . . ?
C35 C17 N3 117.7(2) . . ?
C8 C17 N3 124.0(2) . . ?
C1 C18 C12 121.3(2) . . ?
C1 C18 H18 119.3 . . ?
C12 C18 H18 119.3 . . ?
C20 C19 C14 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C19 C20 C28 119.1(2) . . ?
C19 C20 C22 119.7(2) . . ?
C28 C20 C22 121.2(2) . . ?
C34 C21 C13 118.9(3) . . ?
C34 C21 H21 120.6 . . ?
C13 C21 H21 120.6 . . ?
O5 C22 O4 121.2(2) . . ?
O5 C22 C20 120.3(2) . . ?
O4 C22 C20 118.5(2) . . ?
C26 C23 C5 119.2(3) . . ?
C26 C23 H23 120.4 . . ?
C5 C23 H23 120.4 . . ?
O6 C24 N3 123.6(2) . 3_665 ?
O6 C24 C1 121.8(2) . . ?
N3 C24 C1 114.6(2) 3_665 . ?
C31 C25 C6 121.5(2) . . ?
C31 C25 H25 119.2 . . ?
C6 C25 H25 119.2 . . ?
C23 C26 C7 120.9(3) . . ?
C23 C26 H26 119.5 . . ?
C7 C26 H26 119.5 . . ?
N1 C27 C34 121.3(2) . . ?
N1 C27 H27 119.3 . . ?
C34 C27 H27 119.3 . . ?
C33 C28 C20 120.4(3) . . ?
C33 C28 H28 119.8 . . ?
C20 C28 H28 119.8 . . ?
C14 C29 C33 121.7(2) . . ?
C14 C29 O3 117.1(3) . . ?
C33 C29 O3 121.0(3) . . ?
C16 C30 C31 120.9(3) . . ?
C16 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C25 C31 C30 119.8(3) . . ?
C25 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N2 C32 C36 122.5(3) . . ?
N2 C32 H32 118.7 . . ?
C36 C32 H32 118.7 . . ?
C29 C33 C28 119.1(3) . . ?
C29 C33 H33 120.5 . . ?
C28 C33 H33 120.5 . . ?
C27 C34 C21 120.2(3) . . ?
C27 C34 H34 119.9 . . ?
C21 C34 H34 119.9 . . ?
C17 C35 C36 119.3(3) . . ?
C17 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C32 C36 C35 119.1(3) . . ?
C32 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C10 N1 C27 118.2(2) . . ?
C10 N1 Zn1 120.34(17) . . ?
C27 N1 Zn1 121.16(18) . . ?
C32 N2 C8 118.8(2) . . ?
C32 N2 Zn1 120.92(17) . . ?
C8 N2 Zn1 120.03(19) . . ?
C24 N3 C17 127.2(2) 3_665 . ?
C24 N3 H2M 120(2) 3_665 . ?
C17 N3 H2M 112(2) . . ?
C4 N4 C13 125.8(2) . . ?
C4 N4 H1M 117(2) . . ?
C13 N4 H1M 115(2) . . ?
C3 O2 Zn1 126.89(17) . . ?
C5 O3 C29 119.1(2) . . ?
C22 O4 Zn1 105.74(16) . 4_465 ?
H1W O8 H2W 102(2) . . ?
H3W O9 H4W 99(3) . . ?
O2 Zn1 O4 131.47(9) . 4_666 ?
O2 Zn1 N1 114.72(9) . . ?
O4 Zn1 N1 97.57(8) 4_666 . ?
O2 Zn1 N2 94.26(9) . . ?
O4 Zn1 N2 117.06(9) 4_666 . ?
N1 Zn1 N2 97.87(9) . . ?

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
C18 C1 C6 C25 -173.5(3) . . . . ?
C24 C1 C6 C25 12.5(4) . . . . ?
C18 C1 C6 C2 4.4(4) . . . . ?
C24 C1 C6 C2 -169.6(2) . . . . ?
C16 C2 C6 C25 -2.2(4) . . . . ?
C9 C2 C6 C25 178.2(2) . . . . ?
C16 C2 C6 C1 179.8(2) . . . . ?
C9 C2 C6 C1 0.2(4) . . . . ?
O1 C3 C7 C26 -8.3(4) . . . . ?
O2 C3 C7 C26 173.5(3) . . . . ?
O1 C3 C7 C15 172.2(3) . . . . ?
O2 C3 C7 C15 -6.1(4) . . . . ?
C16 C2 C9 C12 175.4(3) . . . . ?
C6 C2 C9 C12 -5.0(4) . . . . ?
C16 C2 C9 C4 -4.5(4) . . . . ?
C6 C2 C9 C4 175.0(2) . . . . ?
O7 C4 C9 C12 -146.7(3) . . . . ?
N4 C4 C9 C12 33.0(3) . . . . ?
O7 C4 C9 C2 33.2(4) . . . . ?
N4 C4 C9 C2 -147.1(2) . . . . ?
C23 C5 C11 C15 2.1(5) . . . . ?
O3 C5 C11 C15 177.8(3) . . . . ?
C2 C9 C12 C18 5.4(4) . . . . ?
C4 C9 C12 C18 -174.7(2) . . . . ?
N1 C10 C13 C21 -2.3(4) . . . . ?
N1 C10 C13 N4 178.8(3) . . . . ?
C5 C11 C15 C7 -2.0(4) . . . . ?
C26 C7 C15 C11 0.7(4) . . . . ?
C3 C7 C15 C11 -179.8(3) . . . . ?
C9 C2 C16 C30 -178.1(3) . . . . ?
C6 C2 C16 C30 2.3(4) . . . . ?
N2 C8 C17 C35 2.6(4) . . . . ?
N2 C8 C17 N3 -177.5(3) . . . . ?
C6 C1 C18 C12 -4.2(4) . . . . ?
C24 C1 C18 C12 169.9(2) . . . . ?
C9 C12 C18 C1 -0.7(4) . . . . ?
C29 C14 C19 C20 0.3(5) . . . . ?
C14 C19 C20 C28 0.4(4) . . . . ?
C14 C19 C20 C22 179.1(3) . . . . ?
C10 C13 C21 C34 3.0(4) . . . . ?
N4 C13 C21 C34 -178.2(3) . . . . ?
C19 C20 C22 O5 -1.5(4) . . . . ?
C28 C20 C22 O5 177.2(3) . . . . ?
C19 C20 C22 O4 179.2(3) . . . . ?
C28 C20 C22 O4 -2.1(4) . . . . ?
C11 C5 C23 C26 -0.8(5) . . . . ?
O3 C5 C23 C26 -176.8(3) . . . . ?
C18 C1 C24 O6 -131.2(3) . . . . ?
C6 C1 C24 O6 42.8(4) . . . . ?
C18 C1 C24 N3 45.7(4) . . . 3_665 ?
C6 C1 C24 N3 -140.2(3) . . . 3_665 ?
C1 C6 C25 C31 178.4(3) . . . . ?
C2 C6 C25 C31 0.5(4) . . . . ?
C5 C23 C26 C7 -0.6(5) . . . . ?
C15 C7 C26 C23 0.7(4) . . . . ?
C3 C7 C26 C23 -178.9(3) . . . . ?
C19 C20 C28 C33 -1.1(4) . . . . ?
C22 C20 C28 C33 -179.8(3) . . . . ?
C19 C14 C29 C33 -0.3(5) . . . . ?
C19 C14 C29 O3 -175.5(3) . . . . ?
C2 C16 C30 C31 -0.6(5) . . . . ?
C6 C25 C31 C30 1.3(5) . . . . ?
C16 C30 C31 C25 -1.3(5) . . . . ?
C14 C29 C33 C28 -0.4(5) . . . . ?
O3 C29 C33 C28 174.6(3) . . . . ?
C20 C28 C33 C29 1.1(5) . . . . ?
N1 C27 C34 C21 -0.1(5) . . . . ?
C13 C21 C34 C27 -1.9(5) . . . . ?
C8 C17 C35 C36 -2.4(5) . . . . ?
N3 C17 C35 C36 177.7(3) . . . . ?
N2 C32 C36 C35 1.8(6) . . . . ?
C17 C35 C36 C32 0.4(5) . . . . ?
C13 C10 N1 C27 0.4(4) . . . . ?
C13 C10 N1 Zn1 -173.7(2) . . . . ?
C34 C27 N1 C10 0.9(4) . . . . ?
C34 C27 N1 Zn1 174.9(2) . . . . ?
C36 C32 N2 C8 -1.7(5) . . . . ?
C36 C32 N2 Zn1 172.0(3) . . . . ?
C17 C8 N2 C32 -0.5(4) . . . . ?
C17 C8 N2 Zn1 -174.3(2) . . . . ?
C35 C17 N3 C24 -164.9(3) . . . 3_665 ?
C8 C17 N3 C24 15.2(5) . . . 3_665 ?
O7 C4 N4 C13 -4.8(4) . . . . ?
C9 C4 N4 C13 175.5(2) . . . . ?
C10 C13 N4 C4 -151.1(3) . . . . ?
C21 C13 N4 C4 30.1(4) . . . . ?
O1 C3 O2 Zn1 20.6(4) . . . . ?
C7 C3 O2 Zn1 -161.30(18) . . . . ?
C11 C5 O3 C29 28.8(4) . . . . ?
C23 C5 O3 C29 -155.3(3) . . . . ?
C14 C29 O3 C5 -128.0(3) . . . . ?
C33 C29 O3 C5 56.7(4) . . . . ?
O5 C22 O4 Zn1 -2.4(3) . . . 4_465 ?
C20 C22 O4 Zn1 176.90(19) . . . 4_465 ?
C3 O2 Zn1 O4 8.8(3) . . . 4_666 ?
C3 O2 Zn1 N1 -118.1(2) . . . . ?
C3 O2 Zn1 N2 141.2(2) . . . . ?
C10 N1 Zn1 O2 -58.6(2) . . . . ?
C27 N1 Zn1 O2 127.5(2) . . . . ?
C10 N1 Zn1 O4 158.6(2) . . . 4_666 ?
C27 N1 Zn1 O4 -15.3(2) . . . 4_666 ?
C10 N1 Zn1 N2 39.8(2) . . . . ?
C27 N1 Zn1 N2 -134.1(2) . . . . ?
C32 N2 Zn1 O2 -155.5(2) . . . . ?
C8 N2 Zn1 O2 18.2(2) . . . . ?
C32 N2 Zn1 O4 -13.9(3) . . . 4_666 ?
C8 N2 Zn1 O4 159.8(2) . . . 4_666 ?
C32 N2 Zn1 N1 88.9(2) . . . . ?
C8 N2 Zn1 N1 -97.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 995445'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 N4 O7 Zn'
_chemical_formula_weight         615.89

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.3644(18)
_cell_length_b                   20.505(5)
_cell_length_c                   18.269(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.628(4)
_cell_angle_gamma                90.00
_cell_volume                     2702.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4426
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.28

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8013
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            7560
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2753
_reflns_number_gt                2249
_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 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)+(0.0729P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2753
_refine_ls_number_parameters     343
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.3455(9) 0.3087(2) 0.4836(3) 0.0415(16) Uani 1 1 d . . .
C2 C 0.8410(8) 0.1990(2) 0.4618(2) 0.0372(13) Uani 1 1 d . . .
H2 H 0.7823 0.2077 0.5013 0.045 Uiso 1 1 calc R . .
C3 C 0.2771(8) 0.2888(2) 0.5510(2) 0.0369(14) Uani 1 1 d . . .
C4 C 0.1003(8) 0.3053(2) 0.5600(3) 0.0433(16) Uani 1 1 d . . .
H4 H 0.0223 0.3283 0.5224 0.052 Uiso 1 1 calc R . .
C5 C 0.3931(8) 0.2536(2) 0.6086(2) 0.0364(13) Uani 1 1 d . . .
H5 H 0.5099 0.2405 0.6023 0.044 Uiso 1 1 calc R . .
C6 C 0.1556(9) 0.2553(2) 0.6804(3) 0.0454(14) Uani 1 1 d . . .
H6 H 0.1144 0.2441 0.7236 0.054 Uiso 1 1 calc R . .
C7 C 0.3376(8) 0.2386(2) 0.6727(3) 0.0389(14) Uani 1 1 d . . .
C8 C 0.4659(8) 0.2065(2) 0.7374(3) 0.0434(15) Uani 1 1 d . . .
C9 C 0.6937(8) 0.4197(2) 0.4829(2) 0.0389(13) Uani 1 1 d . . .
H9 H 0.6701 0.3899 0.5183 0.047 Uiso 1 1 calc R . .
C10 C 0.7208(9) 0.4409(2) 0.3615(3) 0.0452(15) Uani 1 1 d . . .
H10 H 0.7160 0.4265 0.3129 0.054 Uiso 1 1 calc R . .
C11 C 0.0388(8) 0.2885(2) 0.6231(3) 0.0465(15) Uani 1 1 d . . .
H11 H -0.0811 0.2992 0.6278 0.056 Uiso 1 1 calc R . .
C12 C 0.7370(7) 0.4835(2) 0.5049(3) 0.0365(13) Uani 1 1 d . . .
C13 C 0.7658(9) 0.5054(2) 0.3791(3) 0.0503(16) Uani 1 1 d . . .
H13 H 0.7897 0.5343 0.3429 0.060 Uiso 1 1 calc R . .
C14 C 0.7572(8) 0.4677(2) 0.6391(3) 0.0449(15) Uani 1 1 d . . .
C15 C 0.5649(9) 0.4114(2) 0.7542(3) 0.0504(17) Uani 1 1 d . . .
H15 H 0.5454 0.3926 0.7070 0.060 Uiso 1 1 calc R . .
C16 C 0.6961(7) 0.4985(2) 0.8407(2) 0.0375(13) Uani 1 1 d . . .
C17 C 0.7586(8) 0.5011(2) 0.7138(2) 0.0409(14) Uani 1 1 d . . .
C18 C 0.6757(8) 0.4702(2) 0.7682(3) 0.0407(14) Uani 1 1 d . . .
C19 C 0.9678(7) 0.1485(2) 0.4690(2) 0.0380(13) Uani 1 1 d . . .
C20 C 1.1782(8) 0.0906(2) 0.5691(3) 0.0370(14) Uani 1 1 d . . .
C21 C 1.0415(9) 0.1316(3) 0.4101(3) 0.0557(18) Uani 1 1 d . . .
H21 H 1.1180 0.0952 0.4125 0.067 Uiso 1 1 calc R . .
C22 C 1.0012(11) 0.1694(3) 0.3452(3) 0.066(2) Uani 1 1 d . . .
H22 H 1.0529 0.1594 0.3042 0.079 Uiso 1 1 calc R . .
C23 C 0.8551(8) 0.5580(2) 0.7293(2) 0.0405(14) Uani 1 1 d . . .
H23 H 0.9051 0.5784 0.6923 0.049 Uiso 1 1 calc R . .
C24 C 0.5169(10) 0.4105(3) 0.8793(3) 0.0558(18) Uani 1 1 d . . .
H24 H 0.4674 0.3900 0.9162 0.067 Uiso 1 1 calc R . .
C25 C 0.4898(10) 0.3834(3) 0.8072(4) 0.062(2) Uani 1 1 d . . .
H25 H 0.4192 0.3457 0.7963 0.074 Uiso 1 1 calc R . .
C26 C 0.6157(8) 0.4668(2) 0.8951(3) 0.0426(15) Uani 1 1 d . . .
H26 H 0.6305 0.4847 0.9427 0.051 Uiso 1 1 calc R . .
C27 C 0.8043(7) 0.5576(2) 0.8560(2) 0.0371(13) Uani 1 1 d . . .
C28 C 0.8795(7) 0.5862(2) 0.8020(2) 0.0380(14) Uani 1 1 d . . .
H28 H 0.9474 0.6245 0.8125 0.046 Uiso 1 1 calc R . .
C29 C 0.7741(8) 0.5258(2) 0.4519(3) 0.0453(16) Uani 1 1 d . . .
H29 H 0.8054 0.5688 0.4649 0.054 Uiso 1 1 calc R . .
C30 C 0.88288(8) 0.22204(2) 0.34326(2) 0.0626(19) Uani 1 1 d . . .
H30 H 0.8611 0.2485 0.3011 0.075 Uiso 1 1 calc R . .
N1 N 0.79868(8) 0.23639(2) 0.39938(2) 0.0422(12) Uani 1 1 d R . .
N2 N 0.68459(8) 0.39925(2) 0.41198(2) 0.0390(11) Uani 1 1 d R . .
N3 N 0.73803(8) 0.50654(2) 0.57774(2) 0.0406(12) Uani 1 1 d R . .
N4 N 1.00621(8) 0.11330(2) 0.53786(2) 0.0405(11) Uani 1 1 d R . .
O1 O 0.26300(8) 0.35099(2) 0.44023(2) 0.0515(12) Uani 1 1 d R . .
O2 O 0.49665(8) 0.28110(2) 0.47526(2) 0.0499(11) Uani 1 1 d R . .
O3 O 0.77375(8) 0.40874(2) 0.63612(2) 0.0688(17) Uani 1 1 d R . .
O4 O 0.61261(8) 0.18177(2) 0.72974(2) 0.0565(13) Uani 1 1 d R . .
O5 O 0.41308(8) 0.28960(2) 0.29980(2) 0.0538(13) Uani 1 1 d R . .
O6 O 1.31035(8) 0.09635(2) 0.53891(2) 0.0501(11) Uani 1 1 d R . .
O7 O 0.69155(8) 0.11407(2) 0.60446(2) 0.0688(13) Uani 1 1 d RD . .
Zn1 Zn 0.59494(8) 0.30597(2) 0.38890(2) 0.0397(3) Uani 1 1 d R . .
H1W H 0.7646 0.1329 0.5830 0.048 Uiso 1 1 d RD . .
H2W H 0.6876 0.1410 0.6387 0.048 Uiso 1 1 d RD . .
H1M H 0.7168 0.5524 0.5874 0.048 Uiso 1 1 d R . .
H2M H 0.9398 0.1051 0.5525 0.048 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.246(4) . ?
C1 O2 1.285(7) . ?
C1 C3 1.479(8) . ?
C2 N1 1.357(4) . ?
C2 C19 1.383(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 C5 1.412(6) . ?
C4 C11 1.365(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.352(8) . ?
C5 H5 0.9300 . ?
C6 C11 1.391(7) . ?
C6 C7 1.417(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.508(6) . ?
C8 O4 1.227(7) . ?
C8 O5 1.279(6) 4_566 ?
C9 N2 1.351(5) . ?
C9 C12 1.388(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.323(6) . ?
C10 C13 1.386(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C29 1.368(8) . ?
C12 N3 1.411(5) . ?
C13 C29 1.383(7) . ?
C13 H13 0.9300 . ?
C14 O3 1.217(4) . ?
C14 N3 1.360(5) . ?
C14 C17 1.524(7) . ?
C15 C25 1.338(9) . ?
C15 C18 1.449(7) . ?
C15 H15 0.9300 . ?
C16 C26 1.414(7) . ?
C16 C18 1.426(6) . ?
C16 C27 1.447(6) . ?
C17 C23 1.366(7) . ?
C17 C18 1.416(8) . ?
C19 C21 1.344(8) . ?
C19 N4 1.429(4) . ?
C20 O6 1.218(7) . ?
C20 N4 1.362(5) . ?
C20 C27 1.507(6) 2_746 ?
C21 C22 1.398(7) . ?
C21 H21 0.9300 . ?
C22 C30 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C28 1.427(6) . ?
C23 H23 0.9300 . ?
C24 C26 1.364(7) . ?
C24 C25 1.405(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.358(7) . ?
C27 C20 1.507(6) 2_756 ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N1 1.3336 . ?
C30 H30 0.9300 . ?
N1 Zn1 2.0512 . ?
N2 Zn1 2.0396 . ?
N3 H1M 0.9760 . ?
N4 H2M 0.6255 . ?
O2 Zn1 1.9322 . ?
O5 C8 1.279(6) 4_565 ?
O5 Zn1 1.9175 . ?
O7 H1W 0.8234 . ?
O7 H2W 0.8392 . ?

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 123.7(5) . . ?
O1 C1 C3 121.1(5) . . ?
O2 C1 C3 115.1(3) . . ?
N1 C2 C19 122.6(5) . . ?
N1 C2 H2 118.7 . . ?
C19 C2 H2 118.7 . . ?
C4 C3 C5 118.5(6) . . ?
C4 C3 C1 121.1(4) . . ?
C5 C3 C1 120.4(5) . . ?
C11 C4 C3 121.2(4) . . ?
C11 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C7 C5 C3 121.3(6) . . ?
C7 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C11 C6 C7 119.9(6) . . ?
C11 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C5 C7 C6 119.2(4) . . ?
C5 C7 C8 121.9(6) . . ?
C6 C7 C8 118.9(6) . . ?
O4 C8 O5 124.1(3) . 4_566 ?
O4 C8 C7 121.2(5) . . ?
O5 C8 C7 114.6(5) 4_566 . ?
N2 C9 C12 122.2(5) . . ?
N2 C9 H9 118.9 . . ?
C12 C9 H9 118.9 . . ?
N2 C10 C13 121.8(5) . . ?
N2 C10 H10 119.1 . . ?
C13 C10 H10 119.1 . . ?
C4 C11 C6 119.9(6) . . ?
C4 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C29 C12 C9 117.5(5) . . ?
C29 C12 N3 119.4(4) . . ?
C9 C12 N3 123.0(5) . . ?
C29 C13 C10 118.3(5) . . ?
C29 C13 H13 120.8 . . ?
C10 C13 H13 120.8 . . ?
O3 C14 N3 122.6(4) . . ?
O3 C14 C17 120.3(4) . . ?
N3 C14 C17 117.1(3) . . ?
C25 C15 C18 122.1(5) . . ?
C25 C15 H15 119.0 . . ?
C18 C15 H15 119.0 . . ?
C26 C16 C18 119.0(4) . . ?
C26 C16 C27 122.8(4) . . ?
C18 C16 C27 118.2(5) . . ?
C23 C17 C18 121.1(4) . . ?
C23 C17 C14 118.6(5) . . ?
C18 C17 C14 120.0(4) . . ?
C17 C18 C16 119.4(4) . . ?
C17 C18 C15 123.8(4) . . ?
C16 C18 C15 116.8(5) . . ?
C21 C19 C2 119.5(4) . . ?
C21 C19 N4 122.2(4) . . ?
C2 C19 N4 118.1(5) . . ?
O6 C20 N4 122.5(3) . . ?
O6 C20 C27 121.6(4) . 2_746 ?
N4 C20 C27 115.8(5) . 2_746 ?
C19 C21 C22 118.9(6) . . ?
C19 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C30 C22 C21 118.7(6) . . ?
C30 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C17 C23 C28 120.1(5) . . ?
C17 C23 H23 119.9 . . ?
C28 C23 H23 119.9 . . ?
C26 C24 C25 120.1(6) . . ?
C26 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C15 C25 C24 120.4(5) . . ?
C15 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C26 C16 121.4(5) . . ?
C24 C26 H26 119.3 . . ?
C16 C26 H26 119.3 . . ?
C28 C27 C16 120.6(4) . . ?
C28 C27 C20 119.6(4) . 2_756 ?
C16 C27 C20 119.7(5) . 2_756 ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C12 C29 C13 120.8(4) . . ?
C12 C29 H29 119.6 . . ?
C13 C29 H29 119.6 . . ?
N1 C30 C22 122.7(3) . . ?
N1 C30 H30 118.6 . . ?
C22 C30 H30 118.6 . . ?
C30 N1 C2 117.2(3) . . ?
C30 N1 Zn1 121.8 . . ?
C2 N1 Zn1 120.7(3) . . ?
C10 N2 C9 119.4(3) . . ?
C10 N2 Zn1 124.3(2) . . ?
C9 N2 Zn1 116.1(2) . . ?
C14 N3 C12 124.2(3) . . ?
C14 N3 H1M 114.2 . . ?
C12 N3 H1M 121.5 . . ?
C20 N4 C19 123.0(3) . . ?
C20 N4 H2M 118.0 . . ?
C19 N4 H2M 118.7 . . ?
C1 O2 Zn1 117.1(2) . . ?
C8 O5 Zn1 117.4(2) 4_565 . ?
H1W O7 H2W 99.7 . . ?
O5 Zn1 O2 109.5 . . ?
O5 Zn1 N2 118.8 . . ?
O2 Zn1 N2 103.7 . . ?
O5 Zn1 N1 109.3 . . ?
O2 Zn1 N1 97.3 . . ?
N2 Zn1 N1 115.6 . . ?

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 C3 C4 14.0(6) . . . . ?
O2 C1 C3 C4 -168.2(4) . . . . ?
O1 C1 C3 C5 -164.4(4) . . . . ?
O2 C1 C3 C5 13.5(5) . . . . ?
C5 C3 C4 C11 0.3(7) . . . . ?
C1 C3 C4 C11 -178.1(4) . . . . ?
C4 C3 C5 C7 -2.8(7) . . . . ?
C1 C3 C5 C7 175.6(4) . . . . ?
C3 C5 C7 C6 3.6(7) . . . . ?
C3 C5 C7 C8 -174.5(4) . . . . ?
C11 C6 C7 C5 -2.0(7) . . . . ?
C11 C6 C7 C8 176.2(4) . . . . ?
C5 C7 C8 O4 -13.7(6) . . . . ?
C6 C7 C8 O4 168.2(4) . . . . ?
C5 C7 C8 O5 162.8(4) . . . 4_566 ?
C6 C7 C8 O5 -15.3(6) . . . 4_566 ?
C3 C4 C11 C6 1.3(7) . . . . ?
C7 C6 C11 C4 -0.5(7) . . . . ?
N2 C9 C12 C29 -1.1(8) . . . . ?
N2 C9 C12 N3 176.7(4) . . . . ?
N2 C10 C13 C29 0.6(9) . . . . ?
O3 C14 C17 C23 138.0(5) . . . . ?
N3 C14 C17 C23 -41.6(7) . . . . ?
O3 C14 C17 C18 -36.2(7) . . . . ?
N3 C14 C17 C18 144.2(5) . . . . ?
C23 C17 C18 C16 -1.1(7) . . . . ?
C14 C17 C18 C16 173.0(4) . . . . ?
C23 C17 C18 C15 177.2(5) . . . . ?
C14 C17 C18 C15 -8.7(7) . . . . ?
C26 C16 C18 C17 -178.9(4) . . . . ?
C27 C16 C18 C17 -1.0(7) . . . . ?
C26 C16 C18 C15 2.8(7) . . . . ?
C27 C16 C18 C15 -179.3(5) . . . . ?
C25 C15 C18 C17 179.5(5) . . . . ?
C25 C15 C18 C16 -2.2(8) . . . . ?
N1 C2 C19 C21 -5.9(7) . . . . ?
N1 C2 C19 N4 178.3(3) . . . . ?
C2 C19 C21 C22 6.0(9) . . . . ?
N4 C19 C21 C22 -178.4(5) . . . . ?
C19 C21 C22 C30 -1.7(10) . . . . ?
C18 C17 C23 C28 2.2(8) . . . . ?
C14 C17 C23 C28 -172.0(4) . . . . ?
C18 C15 C25 C24 -0.1(9) . . . . ?
C26 C24 C25 C15 1.9(9) . . . . ?
C25 C24 C26 C16 -1.3(9) . . . . ?
C18 C16 C26 C24 -1.1(8) . . . . ?
C27 C16 C26 C24 -178.9(5) . . . . ?
C26 C16 C27 C28 179.7(5) . . . . ?
C18 C16 C27 C28 1.9(7) . . . . ?
C26 C16 C27 C20 -4.9(7) . . . 2_756 ?
C18 C16 C27 C20 177.3(4) . . . 2_756 ?
C16 C27 C28 C23 -0.8(7) . . . . ?
C20 C27 C28 C23 -176.2(4) 2_756 . . . ?
C17 C23 C28 C27 -1.3(8) . . . . ?
C9 C12 C29 C13 0.9(8) . . . . ?
N3 C12 C29 C13 -177.0(5) . . . . ?
C10 C13 C29 C12 -0.7(9) . . . . ?
C21 C22 C30 N1 -3.3(8) . . . . ?
C22 C30 N1 C2 3.5(4) . . . . ?
C22 C30 N1 Zn1 -170.7(4) . . . . ?
C19 C2 N1 C30 1.1(5) . . . . ?
C19 C2 N1 Zn1 175.3(3) . . . . ?
C13 C10 N2 C9 -0.8(7) . . . . ?
C13 C10 N2 Zn1 174.3(4) . . . . ?
C12 C9 N2 C10 1.1(7) . . . . ?
C12 C9 N2 Zn1 -174.4(4) . . . . ?
O3 C14 N3 C12 -0.6(7) . . . . ?
C17 C14 N3 C12 178.9(4) . . . . ?
C29 C12 N3 C14 -160.0(5) . . . . ?
C9 C12 N3 C14 22.2(7) . . . . ?
O6 C20 N4 C19 -3.2(5) . . . . ?
C27 C20 N4 C19 176.8(3) 2_746 . . . ?
C21 C19 N4 C20 41.2(6) . . . . ?
C2 C19 N4 C20 -143.2(4) . . . . ?
O1 C1 O2 Zn1 -1.5(5) . . . . ?
C3 C1 O2 Zn1 -179.3(2) . . . . ?
C8 O5 Zn1 O2 -169.1(2) 4_565 . . . ?
C8 O5 Zn1 N2 72.0(2) 4_565 . . . ?
C8 O5 Zn1 N1 -63.6(2) 4_565 . . . ?
C1 O2 Zn1 O5 -57.7(2) . . . . ?
C1 O2 Zn1 N2 70.1(2) . . . . ?
C1 O2 Zn1 N1 -171.2(2) . . . . ?
C10 N2 Zn1 O5 -41.1(3) . . . . ?
C9 N2 Zn1 O5 134.1(3) . . . . ?
C10 N2 Zn1 O2 -162.9(3) . . . . ?
C9 N2 Zn1 O2 12.3(3) . . . . ?
C10 N2 Zn1 N1 91.8(3) . . . . ?
C9 N2 Zn1 N1 -92.9(3) . . . . ?
C30 N1 Zn1 O5 50.4 . . . . ?
C2 N1 Zn1 O5 -123.5(2) . . . . ?
C30 N1 Zn1 O2 164.1 . . . . ?
C2 N1 Zn1 O2 -9.8(2) . . . . ?
C30 N1 Zn1 N2 -86.8 . . . . ?
C2 N1 Zn1 N2 99.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.578
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.578
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 995446'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N4 O10 Zn'
_chemical_formula_weight         676.90

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   27.8066(4)
_cell_length_b                   10.04640(10)
_cell_length_c                   22.2781(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2360(10)
_cell_angle_gamma                90.00
_cell_volume                     5876.06(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0.5
_diffrn_standards_interval_count 0.2
_diffrn_standards_interval_time  0.5
_diffrn_standards_decay_%        0.5
_diffrn_reflns_number            21455
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5167
_reflns_number_gt                4615
_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 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)+(0.0407P)²+9.0637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5167
_refine_ls_number_parameters     432
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.094
_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 0.86638(9) 0.7702(3) 0.37361(11) 0.0334(6) Uani 1 1 d . . .
C2 C 0.90367(9) 1.2665(2) 0.64589(11) 0.0284(5) Uani 1 1 d . . .
C3 C 0.91407(10) 0.9648(3) 0.43090(11) 0.0323(5) Uani 1 1 d . . .
C4 C 0.91120(10) 0.7578(2) 0.64902(12) 0.0350(6) Uani 1 1 d . . .
C5 C 0.90377(9) 0.9467(2) 0.48745(11) 0.0311(5) Uani 1 1 d . . .
H5 H 0.8837 0.8751 0.4910 0.037 Uiso 1 1 calc R . .
C6 C 0.84271(9) 0.7125(3) 0.30826(11) 0.0342(6) Uani 1 1 d . . .
C7 C 0.94391(12) 1.0725(3) 0.42677(13) 0.0460(7) Uani 1 1 d . . .
H7 H 0.9513 1.0884 0.3896 0.055 Uiso 1 1 calc R . .
C8 C 0.79694(10) 1.0491(3) 0.51929(11) 0.0327(5) Uani 1 1 d . . .
H8 H 0.8153 1.1041 0.5012 0.039 Uiso 1 1 calc R . .
C9 C 0.90905(9) 1.5123(2) 0.65333(12) 0.0284(5) Uani 1 1 d . . .
H9 H 0.8952 1.5140 0.6092 0.034 Uiso 1 1 calc R . .
C10 C 0.91783(9) 1.3914(2) 0.68443(11) 0.0263(5) Uani 1 1 d . . .
C11 C 0.92049(9) 0.6311(2) 0.68653(11) 0.0284(5) Uani 1 1 d . . .
C12 C 0.80612(10) 0.5250(3) 0.23699(13) 0.0382(6) Uani 1 1 d . . .
C13 C 0.83319(9) 0.5720(3) 0.29904(12) 0.0342(6) Uani 1 1 d . . .
C14 C 0.94962(9) 1.5068(2) 0.78427(11) 0.0268(5) Uani 1 1 d . . .
C15 C 0.93862(9) 1.3883(2) 0.75029(11) 0.0262(5) Uani 1 1 d . . .
H15 H 0.9452 1.3072 0.7716 0.031 Uiso 1 1 calc R . .
C16 C 0.85035(11) 0.4766(3) 0.34861(14) 0.0443(7) Uani 1 1 d . . .
H16 H 0.8682 0.5050 0.3897 0.053 Uiso 1 1 calc R . .
C17 C 0.75687(11) 0.5690(3) 0.12124(13) 0.0487(7) Uani 1 1 d . . .
C18 C 0.78947(10) 0.6180(3) 0.18577(12) 0.0409(7) Uani 1 1 d . . .
C19 C 0.82665(11) 0.7968(3) 0.25725(12) 0.0422(6) Uani 1 1 d . . .
H19 H 0.8334 0.8873 0.2634 0.051 Uiso 1 1 calc R . .
C20 C 0.74581(10) 1.0288(3) 0.48711(12) 0.0397(6) Uani 1 1 d . . .
C21 C 0.96246(13) 1.1555(3) 0.47819(14) 0.0523(8) Uani 1 1 d . . .
H21 H 0.9827 1.2277 0.4760 0.063 Uiso 1 1 calc R . .
C22 C 0.79412(11) 0.9171(3) 0.60186(13) 0.0485(7) Uani 1 1 d . . .
H22 H 0.8108 0.8762 0.6406 0.058 Uiso 1 1 calc R . .
C23 C 0.94085(9) 0.6285(2) 0.75241(11) 0.0284(5) Uani 1 1 d . . .
H23 H 0.9486 0.7076 0.7752 0.034 Uiso 1 1 calc R . .
C24 C 0.95125(11) 1.1322(3) 0.53254(13) 0.0417(6) Uani 1 1 d . . .
H24 H 0.9642 1.1888 0.5671 0.050 Uiso 1 1 calc R . .
C25 C 0.97189(10) 1.4991(2) 0.85475(12) 0.0314(6) Uani 1 1 d . . .
C26 C 0.79755(12) 0.3864(3) 0.22721(15) 0.0523(8) Uani 1 1 d . . .
H26 H 0.7799 0.3553 0.1866 0.063 Uiso 1 1 calc R . .
C27 C 0.81438(13) 0.2985(3) 0.27547(16) 0.0593(9) Uani 1 1 d . . .
H27 H 0.8083 0.2079 0.2680 0.071 Uiso 1 1 calc R . .
C28 C 0.71836(12) 0.9524(4) 0.51539(16) 0.0694(11) Uani 1 1 d . . .
H28 H 0.6837 0.9380 0.4952 0.083 Uiso 1 1 calc R . .
C29 C 0.80008(11) 0.7498(3) 0.19565(13) 0.0463(7) Uani 1 1 d . . .
H29 H 0.7898 0.8091 0.1617 0.056 Uiso 1 1 calc R . .
C30 C 0.74303(12) 0.8973(4) 0.57426(17) 0.0768(13) Uani 1 1 d . . .
H30 H 0.7250 0.8473 0.5949 0.092 Uiso 1 1 calc R . .
C31 C 0.84113(13) 0.3445(3) 0.33715(15) 0.0550(8) Uani 1 1 d . . .
H31 H 0.8526 0.2839 0.3704 0.066 Uiso 1 1 calc R . .
H1M H 0.9035(12) 0.901(3) 0.3494(15) 0.048(10) Uiso 1 1 d . . .
N1 N 0.89495(9) 0.8806(2) 0.37784(10) 0.0359(5) Uani 1 1 d . . .
N2 N 0.92201(8) 1.0297(2) 0.53695(9) 0.0309(5) Uani 1 1 d . . .
N3 N 0.77760(8) 0.5845(3) 0.07428(10) 0.0420(6) Uani 1 1 d . . .
N4 N 0.82088(8) 0.99279(19) 0.57534(10) 0.0309(5) Uani 1 1 d . . .
O1 O 0.85889(7) 0.72076(19) 0.42012(8) 0.0435(5) Uani 1 1 d . . .
O2 O 0.89548(9) 0.7541(2) 0.59028(9) 0.0524(5) Uani 1 1 d . . .
O3 O 0.91922(8) 0.86717(17) 0.67972(9) 0.0448(5) Uani 1 1 d . . .
O4 O 0.92621(7) 1.15914(16) 0.67003(8) 0.0367(4) Uani 1 1 d . . .
O5 O 0.87068(7) 1.27206(17) 0.59230(8) 0.0388(4) Uani 1 1 d . . .
O6 O 0.71545(9) 0.5193(3) 0.11306(11) 0.0828(9) Uani 1 1 d . . .
O7 O 0.95120(9) 0.4135(2) 1.00048(10) 0.0568(6) Uani 1 1 d D . .
O8 O 0.95210(17) 0.9690(3) 0.29489(15) 0.1010(11) Uani 1 1 d DU . .
O9 O 0.98941(8) 1.61317(18) 0.88192(8) 0.0439(5) Uani 1 1 d . . .
H9A H 1.0060 1.6005 0.9194 0.066 Uiso 1 1 calc R . .
O10 O 0.97367(8) 1.39591(18) 0.88402(8) 0.0463(5) Uani 1 1 d . . .
Zn1 Zn 0.898553(10) 1.00643(2) 0.613058(12) 0.02671(11) Uani 1 1 d . . .
H3W H 0.9199(6) 0.986(3) 0.2738(14) 0.032 Uiso 1 1 d D . .
H2W H 0.9578(9) 0.408(3) 0.9673(10) 0.032 Uiso 1 1 d D . .
H1W H 0.9261(8) 0.367(2) 0.9931(12) 0.032 Uiso 1 1 d D . .
H4W H 0.9662(8) 1.028(2) 0.2880(13) 0.032 Uiso 1 1 d 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
C1 O1 1.227(3) . ?
C1 N1 1.350(3) . ?
C1 C6 1.502(3) . ?
C2 O5 1.244(3) . ?
C2 O4 1.274(3) . ?
C2 C10 1.498(3) . ?
C3 C7 1.385(4) . ?
C3 C5 1.393(4) . ?
C3 N1 1.407(3) . ?
C4 O2 1.236(3) . ?
C4 O3 1.274(3) . ?
C4 C11 1.498(3) . ?
C5 N2 1.341(3) . ?
C5 H5 0.9300 . ?
C6 C19 1.369(4) . ?
C6 C13 1.438(4) . ?
C7 C21 1.373(4) . ?
C7 H7 0.9300 . ?
C8 N4 1.332(3) . ?
C8 C20 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(3) . ?
C9 C11 1.385(3) 1_565 ?
C9 H9 0.9300 . ?
C10 C15 1.389(3) . ?
C11 C9 1.385(3) 1_545 ?
C11 C23 1.388(3) . ?
C12 C26 1.418(4) . ?
C12 C13 1.419(3) . ?
C12 C18 1.428(4) . ?
C13 C16 1.421(4) . ?
C14 C15 1.390(3) . ?
C14 C23 1.394(3) 1_565 ?
C14 C25 1.488(3) . ?
C15 H15 0.9300 . ?
C16 C31 1.360(4) . ?
C16 H16 0.9300 . ?
C17 O6 1.213(4) . ?
C17 N3 1.360(4) . ?
C17 C18 1.507(3) . ?
C18 C29 1.359(4) . ?
C19 C29 1.409(4) . ?
C19 H19 0.9300 . ?
C20 C28 1.373(4) . ?
C20 N3 1.421(3) 4_655 ?
C21 C24 1.366(4) . ?
C21 H21 0.9300 . ?
C22 N4 1.331(3) . ?
C22 C30 1.364(4) . ?
C22 H22 0.9300 . ?
C23 C14 1.394(3) 1_545 ?
C23 H23 0.9300 . ?
C24 N2 1.336(3) . ?
C24 H24 0.9300 . ?
C25 O10 1.217(3) . ?
C25 O9 1.312(3) . ?
C26 C27 1.351(5) . ?
C26 H26 0.9300 . ?
C27 C31 1.408(4) . ?
C27 H27 0.9300 . ?
C28 C30 1.380(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
N1 H1M 0.77(3) . ?
N2 Zn1 2.021(2) . ?
N3 C20 1.421(3) 4_645 ?
N4 Zn1 2.048(2) . ?
O3 Zn1 1.9826(18) . ?
O4 Zn1 1.9782(16) . ?
O7 H2W 0.820(16) . ?
O7 H1W 0.813(16) . ?
O8 H3W 0.880(16) . ?
O8 H4W 0.754(16) . ?
O9 H9A 0.8200 . ?

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 N1 122.2(2) . . ?
O1 C1 C6 121.4(2) . . ?
N1 C1 C6 116.4(2) . . ?
O5 C2 O4 123.2(2) . . ?
O5 C2 C10 118.9(2) . . ?
O4 C2 C10 117.87(19) . . ?
C7 C3 C5 117.9(2) . . ?
C7 C3 N1 118.8(2) . . ?
C5 C3 N1 123.3(2) . . ?
O2 C4 O3 122.2(2) . . ?
O2 C4 C11 120.1(2) . . ?
O3 C4 C11 117.8(2) . . ?
N2 C5 C3 121.9(2) . . ?
N2 C5 H5 119.1 . . ?
C3 C5 H5 119.1 . . ?
C19 C6 C13 119.6(2) . . ?
C19 C6 C1 119.0(2) . . ?
C13 C6 C1 121.2(2) . . ?
C21 C7 C3 119.2(3) . . ?
C21 C7 H7 120.4 . . ?
C3 C7 H7 120.4 . . ?
N4 C8 C20 122.3(2) . . ?
N4 C8 H8 118.8 . . ?
C20 C8 H8 118.8 . . ?
C10 C9 C11 121.3(2) . 1_565 ?
C10 C9 H9 119.4 . . ?
C11 C9 H9 119.4 1_565 . ?
C9 C10 C15 119.6(2) . . ?
C9 C10 C2 118.7(2) . . ?
C15 C10 C2 121.7(2) . . ?
C9 C11 C23 119.4(2) 1_545 . ?
C9 C11 C4 117.9(2) 1_545 . ?
C23 C11 C4 122.8(2) . . ?
C26 C12 C13 119.0(3) . . ?
C26 C12 C18 121.7(2) . . ?
C13 C12 C18 119.3(2) . . ?
C12 C13 C16 117.8(2) . . ?
C12 C13 C6 118.6(2) . . ?
C16 C13 C6 123.5(2) . . ?
C15 C14 C23 120.2(2) . 1_565 ?
C15 C14 C25 118.1(2) . . ?
C23 C14 C25 121.7(2) 1_565 . ?
C10 C15 C14 119.7(2) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C31 C16 C13 121.2(3) . . ?
C31 C16 H16 119.4 . . ?
C13 C16 H16 119.4 . . ?
O6 C17 N3 123.6(3) . . ?
O6 C17 C18 121.4(3) . . ?
N3 C17 C18 115.0(2) . . ?
C29 C18 C12 120.8(2) . . ?
C29 C18 C17 120.2(3) . . ?
C12 C18 C17 118.9(3) . . ?
C6 C19 C29 121.6(3) . . ?
C6 C19 H19 119.2 . . ?
C29 C19 H19 119.2 . . ?
C28 C20 C8 118.5(3) . . ?
C28 C20 N3 120.9(3) . 4_655 ?
C8 C20 N3 120.5(3) . 4_655 ?
C24 C21 C7 120.2(3) . . ?
C24 C21 H21 119.9 . . ?
C7 C21 H21 119.9 . . ?
N4 C22 C30 122.3(3) . . ?
N4 C22 H22 118.8 . . ?
C30 C22 H22 118.8 . . ?
C11 C23 C14 119.8(2) . 1_545 ?
C11 C23 H23 120.1 . . ?
C14 C23 H23 120.1 1_545 . ?
N2 C24 C21 121.3(2) . . ?
N2 C24 H24 119.4 . . ?
C21 C24 H24 119.4 . . ?
O10 C25 O9 123.6(2) . . ?
O10 C25 C14 122.6(2) . . ?
O9 C25 C14 113.8(2) . . ?
C27 C26 C12 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C12 C26 H26 119.2 . . ?
C26 C27 C31 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C31 C27 H27 120.1 . . ?
C20 C28 C30 118.9(3) . . ?
C20 C28 H28 120.6 . . ?
C30 C28 H28 120.6 . . ?
C18 C29 C19 120.0(3) . . ?
C18 C29 H29 120.0 . . ?
C19 C29 H29 120.0 . . ?
C22 C30 C28 119.2(3) . . ?
C22 C30 H30 120.4 . . ?
C28 C30 H30 120.4 . . ?
C16 C31 C27 120.7(3) . . ?
C16 C31 H31 119.7 . . ?
C27 C31 H31 119.7 . . ?
C1 N1 C3 127.1(2) . . ?
C1 N1 H1M 119(2) . . ?
C3 N1 H1M 113(2) . . ?
C24 N2 C5 119.5(2) . . ?
C24 N2 Zn1 121.56(17) . . ?
C5 N2 Zn1 118.61(17) . . ?
C17 N3 C20 121.3(2) . 4_645 ?
C22 N4 C8 118.6(2) . . ?
C22 N4 Zn1 121.62(17) . . ?
C8 N4 Zn1 119.34(18) . . ?
C4 O3 Zn1 104.48(16) . . ?
C2 O4 Zn1 110.65(14) . . ?
H2W O7 H1W 102(2) . . ?
H3W O8 H4W 104(2) . . ?
C25 O9 H9A 109.5 . . ?
O4 Zn1 O3 96.39(7) . . ?
O4 Zn1 N2 106.50(8) . . ?
O3 Zn1 N2 128.03(9) . . ?
O4 Zn1 N4 116.72(8) . . ?
O3 Zn1 N4 105.45(8) . . ?
N2 Zn1 N4 104.58(8) . . ?

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
C7 C3 C5 N2 -0.3(4) . . . . ?
N1 C3 C5 N2 -179.1(2) . . . . ?
O1 C1 C6 C19 143.4(3) . . . . ?
N1 C1 C6 C19 -34.9(3) . . . . ?
O1 C1 C6 C13 -31.9(4) . . . . ?
N1 C1 C6 C13 149.9(2) . . . . ?
C5 C3 C7 C21 0.7(4) . . . . ?
N1 C3 C7 C21 179.6(3) . . . . ?
C11 C9 C10 C15 -0.1(4) 1_565 . . . ?
C11 C9 C10 C2 178.8(2) 1_565 . . . ?
O5 C2 C10 C9 -23.1(3) . . . . ?
O4 C2 C10 C9 157.0(2) . . . . ?
O5 C2 C10 C15 155.8(2) . . . . ?
O4 C2 C10 C15 -24.1(3) . . . . ?
O2 C4 C11 C9 -2.4(4) . . . 1_545 ?
O3 C4 C11 C9 176.4(2) . . . 1_545 ?
O2 C4 C11 C23 176.2(3) . . . . ?
O3 C4 C11 C23 -4.9(4) . . . . ?
C26 C12 C13 C16 -0.1(4) . . . . ?
C18 C12 C13 C16 -178.4(3) . . . . ?
C26 C12 C13 C6 178.6(3) . . . . ?
C18 C12 C13 C6 0.3(4) . . . . ?
C19 C6 C13 C12 -1.5(4) . . . . ?
C1 C6 C13 C12 173.7(2) . . . . ?
C19 C6 C13 C16 177.2(3) . . . . ?
C1 C6 C13 C16 -7.6(4) . . . . ?
C9 C10 C15 C14 1.0(4) . . . . ?
C2 C10 C15 C14 -177.9(2) . . . . ?
C23 C14 C15 C10 -1.4(4) 1_565 . . . ?
C25 C14 C15 C10 -180.0(2) . . . . ?
C12 C13 C16 C31 -0.1(4) . . . . ?
C6 C13 C16 C31 -178.8(3) . . . . ?
C26 C12 C18 C29 -177.0(3) . . . . ?
C13 C12 C18 C29 1.3(4) . . . . ?
C26 C12 C18 C17 7.0(4) . . . . ?
C13 C12 C18 C17 -174.8(3) . . . . ?
O6 C17 C18 C29 -114.7(4) . . . . ?
N3 C17 C18 C29 65.6(4) . . . . ?
O6 C17 C18 C12 61.3(4) . . . . ?
N3 C17 C18 C12 -118.4(3) . . . . ?
C13 C6 C19 C29 1.1(4) . . . . ?
C1 C6 C19 C29 -174.2(3) . . . . ?
N4 C8 C20 C28 2.9(5) . . . . ?
N4 C8 C20 N3 -176.3(2) . . . 4_655 ?
C3 C7 C21 C24 -0.4(5) . . . . ?
C9 C11 C23 C14 0.1(4) 1_545 . . 1_545 ?
C4 C11 C23 C14 -178.5(2) . . . 1_545 ?
C7 C21 C24 N2 -0.4(5) . . . . ?
C15 C14 C25 O10 -11.3(4) . . . . ?
C23 C14 C25 O10 170.1(3) 1_565 . . . ?
C15 C14 C25 O9 168.4(2) . . . . ?
C23 C14 C25 O9 -10.2(4) 1_565 . . . ?
C13 C12 C26 C27 0.2(5) . . . . ?
C18 C12 C26 C27 178.4(3) . . . . ?
C12 C26 C27 C31 0.0(5) . . . . ?
C8 C20 C28 C30 -1.0(6) . . . . ?
N3 C20 C28 C30 178.2(4) 4_655 . . . ?
C12 C18 C29 C19 -1.7(4) . . . . ?
C17 C18 C29 C19 174.3(3) . . . . ?
C6 C19 C29 C18 0.5(4) . . . . ?
N4 C22 C30 C28 3.1(6) . . . . ?
C20 C28 C30 C22 -1.8(7) . . . . ?
C13 C16 C31 C27 0.3(5) . . . . ?
C26 C27 C31 C16 -0.2(5) . . . . ?
O1 C1 N1 C3 -9.3(4) . . . . ?
C6 C1 N1 C3 168.9(2) . . . . ?
C7 C3 N1 C1 178.4(3) . . . . ?
C5 C3 N1 C1 -2.7(4) . . . . ?
C21 C24 N2 C5 0.9(4) . . . . ?
C21 C24 N2 Zn1 -172.9(2) . . . . ?
C3 C5 N2 C24 -0.6(4) . . . . ?
C3 C5 N2 Zn1 173.39(19) . . . . ?
O6 C17 N3 C20 -7.3(5) . . . 4_645 ?
C18 C17 N3 C20 172.3(3) . . . 4_645 ?
C30 C22 N4 C8 -1.3(5) . . . . ?
C30 C22 N4 Zn1 -173.9(3) . . . . ?
C20 C8 N4 C22 -1.8(4) . . . . ?
C20 C8 N4 Zn1 171.0(2) . . . . ?
O2 C4 O3 Zn1 2.1(3) . . . . ?
C11 C4 O3 Zn1 -176.69(18) . . . . ?
O5 C2 O4 Zn1 -3.2(3) . . . . ?
C10 C2 O4 Zn1 176.62(16) . . . . ?
C2 O4 Zn1 O3 -156.87(17) . . . . ?
C2 O4 Zn1 N2 70.31(18) . . . . ?
C2 O4 Zn1 N4 -45.99(19) . . . . ?
C4 O3 Zn1 O4 -169.95(17) . . . . ?
C4 O3 Zn1 N2 -53.2(2) . . . . ?
C4 O3 Zn1 N4 70.03(19) . . . . ?
C24 N2 Zn1 O4 1.0(2) . . . . ?
C5 N2 Zn1 O4 -172.82(18) . . . . ?
C24 N2 Zn1 O3 -111.3(2) . . . . ?
C5 N2 Zn1 O3 74.9(2) . . . . ?
C24 N2 Zn1 N4 125.2(2) . . . . ?
C5 N2 Zn1 N4 -48.7(2) . . . . ?
C22 N4 Zn1 O4 -95.9(2) . . . . ?
C8 N4 Zn1 O4 91.5(2) . . . . ?
C22 N4 Zn1 O3 9.6(2) . . . . ?
C8 N4 Zn1 O3 -162.94(18) . . . . ?
C22 N4 Zn1 N2 146.7(2) . . . . ?
C8 N4 Zn1 N2 -25.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 995447'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 N4 O7 Zn'
_chemical_formula_weight         665.94

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

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

_cell_length_a                   9.48340(10)
_cell_length_b                   10.6376(2)
_cell_length_c                   14.9133(2)
_cell_angle_alpha                95.1910(10)
_cell_angle_beta                 103.4170(10)
_cell_angle_gamma                96.8640(10)
_cell_volume                     1441.99(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7409
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            20367
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5079
_reflns_number_gt                4625
_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 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)+(0.0319P)²+1.1725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refu
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5079
_refine_ls_number_parameters     431
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_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
Zn1 Zn 0.13448(3) 0.45134(3) 0.33418(2) 0.03262(10) Uani 1 1 d . . .
O2 O 0.1738(2) 0.63400(18) 0.37823(15) 0.0499(5) Uani 1 1 d . . .
N1 N 0.3610(2) 0.43687(19) 0.35353(14) 0.0329(5) Uani 1 1 d . . .
O4 O 0.0984(2) 0.29207(17) 0.38204(14) 0.0481(5) Uani 1 1 d . . .
O1 O 0.34223(18) 0.10784(18) 0.18821(14) 0.0459(5) Uani 1 1 d . . .
N2 N 0.5702(2) 0.2097(2) 0.25964(15) 0.0325(5) Uani 1 1 d . . .
C2 C 0.5469(3) 0.0192(2) 0.15506(17) 0.0317(5) Uani 1 1 d . . .
N3 N 0.0454(2) 0.4151(2) 0.19105(15) 0.0366(5) Uani 1 1 d . . .
O3 O -0.0640(2) 0.58910(18) 0.35003(17) 0.0584(6) Uani 1 1 d . . .
C3 C 0.5350(3) 0.3173(2) 0.30680(17) 0.0298(5) Uani 1 1 d . . .
C4 C 0.5062(3) -0.1142(2) 0.15833(16) 0.0312(5) Uani 1 1 d . . .
O7 O 0.3558(2) 0.3351(2) 0.05678(15) 0.0560(6) Uani 1 1 d . . .
C6 C 0.4755(3) 0.1150(2) 0.20198(17) 0.0327(6) Uani 1 1 d . . .
C7 C 0.0373(3) 0.8084(2) 0.37834(18) 0.0323(5) Uani 1 1 d . . .
C8 C 0.5700(3) -0.2034(2) 0.10908(17) 0.0334(6) Uani 1 1 d . . .
O5 O -0.1267(2) 0.22507(19) 0.30038(17) 0.0572(6) Uani 1 1 d . . .
C10 C 0.1489(3) 0.9032(2) 0.43651(17) 0.0318(5) Uani 1 1 d . . .
C11 C -0.0107(3) 0.2044(2) 0.34929(18) 0.0337(6) Uani 1 1 d . . .
C12 C 0.0110(3) 0.0697(2) 0.36855(17) 0.0303(5) Uani 1 1 d . . .
N4 N 0.1262(3) 0.2316(2) -0.00711(17) 0.0437(6) Uani 1 1 d . . .
C13 C 0.0470(3) 0.6678(2) 0.36984(19) 0.0382(6) Uani 1 1 d . . .
C14 C -0.0834(3) 0.8452(3) 0.3242(2) 0.0417(6) Uani 1 1 d . . .
H14 H -0.1591 0.7833 0.2900 0.050 Uiso 1 1 calc R . .
C15 C 0.3946(3) 0.3287(2) 0.31611(17) 0.0323(5) Uani 1 1 d . . .
H15 H 0.3215 0.2588 0.2957 0.039 Uiso 1 1 calc R . .
C16 C 0.0506(3) 0.3029(3) 0.04552(18) 0.0381(6) Uani 1 1 d . . .
C17 C 0.1354(3) 1.0356(2) 0.43163(17) 0.0305(5) Uani 1 1 d . . .
C18 C 0.4088(3) -0.1596(3) 0.21108(18) 0.0373(6) Uani 1 1 d . . .
H18 H 0.3678 -0.1017 0.2441 0.045 Uiso 1 1 calc R . .
C19 C 0.4680(3) 0.5341(2) 0.38875(18) 0.0376(6) Uani 1 1 d . . .
H19 H 0.4449 0.6094 0.4147 0.045 Uiso 1 1 calc R . .
C20 C 0.6467(3) 0.0593(2) 0.10664(18) 0.0371(6) Uani 1 1 d . . .
H20 H 0.6739 0.1461 0.1063 0.045 Uiso 1 1 calc R . .
C21 C 0.6457(3) 0.4177(3) 0.34566(19) 0.0393(6) Uani 1 1 d . . .
H21 H 0.7419 0.4119 0.3433 0.047 Uiso 1 1 calc R . .
C22 C 0.2736(3) 0.2504(3) 0.00261(18) 0.0397(6) Uani 1 1 d . . .
C23 C 0.5316(3) -0.3350(3) 0.11503(19) 0.0434(7) Uani 1 1 d . . .
H23 H 0.5717 -0.3951 0.0832 0.052 Uiso 1 1 calc R . .
C24 C 0.1138(3) 0.3499(3) 0.13752(18) 0.0393(6) Uani 1 1 d . . .
H24 H 0.2087 0.3354 0.1634 0.047 Uiso 1 1 calc R . .
C25 C 0.3745(3) -0.2865(3) 0.21413(19) 0.0438(7) Uani 1 1 d . . .
H25 H 0.3089 -0.3149 0.2481 0.053 Uiso 1 1 calc R . .
C26 C 0.7083(3) -0.0292(3) 0.05752(18) 0.0376(6) Uani 1 1 d . . .
H26 H 0.7753 -0.0005 0.0246 0.045 Uiso 1 1 calc R . .
C27 C 0.2710(3) 0.8715(3) 0.50097(19) 0.0404(6) Uani 1 1 d . . .
H27 H 0.2807 0.7861 0.5051 0.048 Uiso 1 1 calc R . .
C29 C 0.6707(3) -0.1576(2) 0.05770(17) 0.0353(6) Uani 1 1 d . . .
C30 C 0.6108(3) 0.5265(3) 0.3879(2) 0.0452(7) Uani 1 1 d . . .
H30 H 0.6839 0.5943 0.4156 0.054 Uiso 1 1 calc R . .
C31 C 0.2453(3) 1.1264(3) 0.49224(19) 0.0432(7) Uani 1 1 d . . .
H31 H 0.2386 1.2127 0.4906 0.052 Uiso 1 1 calc R . .
C32 C 0.4376(3) -0.3748(3) 0.1662(2) 0.0481(7) Uani 1 1 d . . .
H32 H 0.4147 -0.4615 0.1695 0.058 Uiso 1 1 calc R . .
C33 C 0.3737(3) 0.9628(3) 0.5567(2) 0.0475(7) Uani 1 1 d . . .
H33 H 0.4535 0.9397 0.5977 0.057 Uiso 1 1 calc R . .
C34 C -0.0900(3) 0.3241(3) 0.0078(2) 0.0526(8) Uani 1 1 d . . .
H34 H -0.1366 0.2931 -0.0536 0.063 Uiso 1 1 calc R . .
C35 C 0.3601(3) 1.0914(3) 0.5527(2) 0.0522(8) Uani 1 1 d . . .
H35 H 0.4302 1.1536 0.5918 0.063 Uiso 1 1 calc R . .
C36 C -0.0913(3) 0.4368(3) 0.1531(2) 0.0476(7) Uani 1 1 d . . .
H36 H -0.1401 0.4830 0.1891 0.057 Uiso 1 1 calc R . .
C37 C -0.1606(3) 0.3921(4) 0.0623(2) 0.0612(9) Uani 1 1 d . . .
H37 H -0.2553 0.4078 0.0377 0.073 Uiso 1 1 calc R . .
C39 C -0.0962(3) -0.0259(3) 0.3188(2) 0.0403(6) Uani 1 1 d . . .
H39 H -0.1798 -0.0044 0.2804 0.048 Uiso 1 1 calc R . .
O6 O 0.0658(3) 0.9618(4) 0.1405(2) 0.0945(11) Uani 1 1 d D . .
H1M H 0.653(3) 0.207(3) 0.2655(19) 0.039(8) Uiso 1 1 d . . .
H2M H 0.075(3) 0.179(3) -0.046(2) 0.044(9) Uiso 1 1 d . . .
H1W H 0.147(3) 1.002(4) 0.149(3) 0.100(15) Uiso 1 1 d D . .
H2W H 0.058(5) 0.958(6) 0.1934(19) 0.15(3) Uiso 1 1 d 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
Zn1 O4 1.9211(19) . ?
Zn1 O2 1.9566(19) . ?
Zn1 N3 2.087(2) . ?
Zn1 N1 2.126(2) . ?
O2 C13 1.278(3) . ?
N1 C19 1.333(3) . ?
N1 C15 1.339(3) . ?
O4 C11 1.277(3) . ?
O1 C6 1.224(3) . ?
N2 C6 1.353(3) . ?
N2 C3 1.404(3) . ?
N2 H1M 0.78(3) . ?
C2 C20 1.369(4) . ?
C2 C4 1.433(3) . ?
C2 C6 1.497(3) . ?
N3 C24 1.337(3) . ?
N3 C36 1.345(3) . ?
O3 C13 1.223(3) . ?
C3 C21 1.384(3) . ?
C3 C15 1.388(3) . ?
C4 C18 1.416(4) . ?
C4 C8 1.423(3) . ?
O7 C22 1.217(3) . ?
C7 C14 1.361(4) . ?
C7 C10 1.432(3) . ?
C7 C13 1.505(3) . ?
C8 C23 1.420(4) . ?
C8 C29 1.426(4) . ?
O5 C11 1.227(3) . ?
C10 C27 1.419(4) . ?
C10 C17 1.436(3) . ?
C11 C12 1.515(3) . ?
C12 C39 1.373(3) . ?
C12 C17 1.434(3) 1_545 ?
N4 C22 1.360(4) . ?
N4 C16 1.410(3) . ?
N4 H2M 0.79(3) . ?
C14 C39 1.398(4) 1_565 ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C34 1.375(4) . ?
C16 C24 1.384(4) . ?
C17 C31 1.414(3) . ?
C17 C12 1.434(3) 1_565 ?
C18 C25 1.358(4) . ?
C18 H18 0.9300 . ?
C19 C30 1.370(4) . ?
C19 H19 0.9300 . ?
C20 C26 1.404(4) . ?
C20 H20 0.9300 . ?
C21 C30 1.379(4) . ?
C21 H21 0.9300 . ?
C22 C29 1.499(4) 2_655 ?
C23 C32 1.357(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.401(4) . ?
C25 H25 0.9300 . ?
C26 C29 1.370(4) . ?
C26 H26 0.9300 . ?
C27 C33 1.355(4) . ?
C27 H27 0.9300 . ?
C29 C22 1.499(4) 2_655 ?
C30 H30 0.9300 . ?
C31 C35 1.356(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C35 1.395(4) . ?
C33 H33 0.9300 . ?
C34 C37 1.377(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.373(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C14 1.398(4) 1_545 ?
C39 H39 0.9300 . ?
O6 H1W 0.813(18) . ?
O6 H2W 0.813(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O2 138.85(9) . . ?
O4 Zn1 N3 105.94(9) . . ?
O2 Zn1 N3 112.16(9) . . ?
O4 Zn1 N1 91.66(8) . . ?
O2 Zn1 N1 92.68(8) . . ?
N3 Zn1 N1 105.52(8) . . ?
C13 O2 Zn1 104.50(17) . . ?
C19 N1 C15 118.8(2) . . ?
C19 N1 Zn1 123.77(17) . . ?
C15 N1 Zn1 116.78(16) . . ?
C11 O4 Zn1 126.39(17) . . ?
C6 N2 C3 127.0(2) . . ?
C6 N2 H1M 117(2) . . ?
C3 N2 H1M 116(2) . . ?
C20 C2 C4 120.5(2) . . ?
C20 C2 C6 119.8(2) . . ?
C4 C2 C6 119.7(2) . . ?
C24 N3 C36 118.1(2) . . ?
C24 N3 Zn1 119.79(17) . . ?
C36 N3 Zn1 121.12(18) . . ?
C21 C3 C15 118.2(2) . . ?
C21 C3 N2 118.4(2) . . ?
C15 C3 N2 123.4(2) . . ?
C18 C4 C8 119.1(2) . . ?
C18 C4 C2 122.4(2) . . ?
C8 C4 C2 118.5(2) . . ?
O1 C6 N2 123.3(2) . . ?
O1 C6 C2 122.3(2) . . ?
N2 C6 C2 114.4(2) . . ?
C14 C7 C10 119.4(2) . . ?
C14 C7 C13 116.6(2) . . ?
C10 C7 C13 123.9(2) . . ?
C23 C8 C4 117.9(2) . . ?
C23 C8 C29 123.0(2) . . ?
C4 C8 C29 119.1(2) . . ?
C27 C10 C7 122.5(2) . . ?
C27 C10 C17 118.5(2) . . ?
C7 C10 C17 119.0(2) . . ?
O5 C11 O4 122.5(2) . . ?
O5 C11 C12 120.2(2) . . ?
O4 C11 C12 117.1(2) . . ?
C39 C12 C17 118.6(2) . 1_545 ?
C39 C12 C11 116.2(2) . . ?
C17 C12 C11 125.2(2) 1_545 . ?
C22 N4 C16 125.1(2) . . ?
C22 N4 H2M 121(2) . . ?
C16 N4 H2M 114(2) . . ?
O3 C13 O2 121.4(2) . . ?
O3 C13 C7 120.7(2) . . ?
O2 C13 C7 117.8(2) . . ?
C7 C14 C39 121.4(2) . 1_565 ?
C7 C14 H14 119.3 . . ?
C39 C14 H14 119.3 1_565 . ?
N1 C15 C3 122.2(2) . . ?
N1 C15 H15 118.9 . . ?
C3 C15 H15 118.9 . . ?
C34 C16 C24 118.0(3) . . ?
C34 C16 N4 121.0(2) . . ?
C24 C16 N4 121.0(2) . . ?
C31 C17 C12 123.2(2) . 1_565 ?
C31 C17 C10 117.4(2) . . ?
C12 C17 C10 119.3(2) 1_565 . ?
C25 C18 C4 121.0(3) . . ?
C25 C18 H18 119.5 . . ?
C4 C18 H18 119.5 . . ?
N1 C19 C30 122.1(2) . . ?
N1 C19 H19 119.0 . . ?
C30 C19 H19 119.0 . . ?
C2 C20 C26 120.8(2) . . ?
C2 C20 H20 119.6 . . ?
C26 C20 H20 119.6 . . ?
C30 C21 C3 118.8(2) . . ?
C30 C21 H21 120.6 . . ?
C3 C21 H21 120.6 . . ?
O7 C22 N4 123.1(3) . . ?
O7 C22 C29 121.8(2) . 2_655 ?
N4 C22 C29 115.2(2) . 2_655 ?
C32 C23 C8 121.2(3) . . ?
C32 C23 H23 119.4 . . ?
C8 C23 H23 119.4 . . ?
N3 C24 C16 123.3(2) . . ?
N3 C24 H24 118.3 . . ?
C16 C24 H24 118.3 . . ?
C18 C25 C32 120.2(3) . . ?
C18 C25 H25 119.9 . . ?
C32 C25 H25 119.9 . . ?
C29 C26 C20 120.6(3) . . ?
C29 C26 H26 119.7 . . ?
C20 C26 H26 119.7 . . ?
C33 C27 C10 121.4(3) . . ?
C33 C27 H27 119.3 . . ?
C10 C27 H27 119.3 . . ?
C26 C29 C8 120.5(2) . . ?
C26 C29 C22 119.6(2) . 2_655 ?
C8 C29 C22 119.7(2) . 2_655 ?
C19 C30 C21 119.6(2) . . ?
C19 C30 H30 120.2 . . ?
C21 C30 H30 120.2 . . ?
C35 C31 C17 122.0(3) . . ?
C35 C31 H31 119.0 . . ?
C17 C31 H31 119.0 . . ?
C23 C32 C25 120.6(3) . . ?
C23 C32 H32 119.7 . . ?
C25 C32 H32 119.7 . . ?
C27 C33 C35 120.2(3) . . ?
C27 C33 H33 119.9 . . ?
C35 C33 H33 119.9 . . ?
C16 C34 C37 118.9(3) . . ?
C16 C34 H34 120.5 . . ?
C37 C34 H34 120.5 . . ?
C31 C35 C33 120.4(3) . . ?
C31 C35 H35 119.8 . . ?
C33 C35 H35 119.8 . . ?
N3 C36 C37 121.4(3) . . ?
N3 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C34 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C34 C37 H37 119.9 . . ?
C12 C39 C14 121.9(2) . 1_545 ?
C12 C39 H39 119.0 . . ?
C14 C39 H39 119.0 1_545 . ?
H1W O6 H2W 103(3) . . ?

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
O4 Zn1 O2 C13 -86.6(2) . . . . ?
N3 Zn1 O2 C13 69.88(19) . . . . ?
N1 Zn1 O2 C13 177.84(18) . . . . ?
O4 Zn1 N1 C19 -136.6(2) . . . . ?
O2 Zn1 N1 C19 2.4(2) . . . . ?
N3 Zn1 N1 C19 116.3(2) . . . . ?
O4 Zn1 N1 C15 52.88(19) . . . . ?
O2 Zn1 N1 C15 -168.05(19) . . . . ?
N3 Zn1 N1 C15 -54.2(2) . . . . ?
O2 Zn1 O4 C11 126.1(2) . . . . ?
N3 Zn1 O4 C11 -31.3(2) . . . . ?
N1 Zn1 O4 C11 -137.9(2) . . . . ?
O4 Zn1 N3 C24 -74.0(2) . . . . ?
O2 Zn1 N3 C24 121.8(2) . . . . ?
N1 Zn1 N3 C24 22.3(2) . . . . ?
O4 Zn1 N3 C36 94.5(2) . . . . ?
O2 Zn1 N3 C36 -69.6(2) . . . . ?
N1 Zn1 N3 C36 -169.1(2) . . . . ?
C6 N2 C3 C21 -165.6(3) . . . . ?
C6 N2 C3 C15 14.1(4) . . . . ?
C20 C2 C4 C18 177.0(2) . . . . ?
C6 C2 C4 C18 -5.4(3) . . . . ?
C20 C2 C4 C8 -0.9(3) . . . . ?
C6 C2 C4 C8 176.7(2) . . . . ?
C3 N2 C6 O1 -4.9(4) . . . . ?
C3 N2 C6 C2 174.5(2) . . . . ?
C20 C2 C6 O1 126.1(3) . . . . ?
C4 C2 C6 O1 -51.6(4) . . . . ?
C20 C2 C6 N2 -53.3(3) . . . . ?
C4 C2 C6 N2 129.0(2) . . . . ?
C18 C4 C8 C23 0.4(3) . . . . ?
C2 C4 C8 C23 178.3(2) . . . . ?
C18 C4 C8 C29 -178.6(2) . . . . ?
C2 C4 C8 C29 -0.6(3) . . . . ?
C14 C7 C10 C27 174.1(3) . . . . ?
C13 C7 C10 C27 -8.5(4) . . . . ?
C14 C7 C10 C17 -4.1(4) . . . . ?
C13 C7 C10 C17 173.3(2) . . . . ?
Zn1 O4 C11 O5 -22.0(4) . . . . ?
Zn1 O4 C11 C12 154.57(18) . . . . ?
O5 C11 C12 C39 8.6(4) . . . . ?
O4 C11 C12 C39 -168.1(2) . . . . ?
O5 C11 C12 C17 -173.5(3) . . . 1_545 ?
O4 C11 C12 C17 9.9(4) . . . 1_545 ?
Zn1 O2 C13 O3 8.7(3) . . . . ?
Zn1 O2 C13 C7 -167.04(19) . . . . ?
C14 C7 C13 O3 -30.3(4) . . . . ?
C10 C7 C13 O3 152.2(3) . . . . ?
C14 C7 C13 O2 145.4(3) . . . . ?
C10 C7 C13 O2 -32.0(4) . . . . ?
C10 C7 C14 C39 4.7(4) . . . 1_565 ?
C13 C7 C14 C39 -172.9(3) . . . 1_565 ?
C19 N1 C15 C3 -4.7(4) . . . . ?
Zn1 N1 C15 C3 166.31(19) . . . . ?
C21 C3 C15 N1 6.2(4) . . . . ?
N2 C3 C15 N1 -173.4(2) . . . . ?
C22 N4 C16 C34 148.4(3) . . . . ?
C22 N4 C16 C24 -33.7(4) . . . . ?
C27 C10 C17 C31 -0.3(4) . . . . ?
C7 C10 C17 C31 178.0(2) . . . . ?
C27 C10 C17 C12 -178.5(2) . . . 1_565 ?
C7 C10 C17 C12 -0.2(4) . . . 1_565 ?
C8 C4 C18 C25 -0.9(4) . . . . ?
C2 C4 C18 C25 -178.8(2) . . . . ?
C15 N1 C19 C30 -0.1(4) . . . . ?
Zn1 N1 C19 C30 -170.4(2) . . . . ?
C4 C2 C20 C26 1.5(4) . . . . ?
C6 C2 C20 C26 -176.1(2) . . . . ?
C15 C3 C21 C30 -3.0(4) . . . . ?
N2 C3 C21 C30 176.6(3) . . . . ?
C16 N4 C22 O7 -2.5(5) . . . . ?
C16 N4 C22 C29 176.7(3) . . . 2_655 ?
C4 C8 C23 C32 -0.2(4) . . . . ?
C29 C8 C23 C32 178.7(3) . . . . ?
C36 N3 C24 C16 -0.5(4) . . . . ?
Zn1 N3 C24 C16 168.4(2) . . . . ?
C34 C16 C24 N3 -0.3(5) . . . . ?
N4 C16 C24 N3 -178.2(3) . . . . ?
C4 C18 C25 C32 1.2(4) . . . . ?
C2 C20 C26 C29 -0.5(4) . . . . ?
C7 C10 C27 C33 -178.6(3) . . . . ?
C17 C10 C27 C33 -0.4(4) . . . . ?
C20 C26 C29 C8 -1.0(4) . . . . ?
C20 C26 C29 C22 174.0(2) . . . 2_655 ?
C23 C8 C29 C26 -177.3(2) . . . . ?
C4 C8 C29 C26 1.6(4) . . . . ?
C23 C8 C29 C22 7.6(4) . . . 2_655 ?
C4 C8 C29 C22 -173.5(2) . . . 2_655 ?
N1 C19 C30 C21 3.1(5) . . . . ?
C3 C21 C30 C19 -1.4(4) . . . . ?
C12 C17 C31 C35 178.5(3) 1_565 . . . ?
C10 C17 C31 C35 0.3(4) . . . . ?
C8 C23 C32 C25 0.6(4) . . . . ?
C18 C25 C32 C23 -1.1(4) . . . . ?
C10 C27 C33 C35 1.0(5) . . . . ?
C24 C16 C34 C37 0.8(5) . . . . ?
N4 C16 C34 C37 178.7(3) . . . . ?
C17 C31 C35 C33 0.3(5) . . . . ?
C27 C33 C35 C31 -0.9(5) . . . . ?
C24 N3 C36 C37 0.8(5) . . . . ?
Zn1 N3 C36 C37 -167.9(3) . . . . ?
N3 C36 C37 C34 -0.3(5) . . . . ?
C16 C34 C37 C36 -0.5(6) . . . . ?
C17 C12 C39 C14 -3.6(4) 1_545 . . 1_545 ?
C11 C12 C39 C14 174.5(3) . . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 995448'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Cd N4 O7'
_chemical_formula_weight         712.97

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/C

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

_cell_length_a                   13.2139(5)
_cell_length_b                   21.7434(8)
_cell_length_c                   16.7754(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.107(2)
_cell_angle_gamma                90.00
_cell_volume                     3843.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.81

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            29666
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6766
_reflns_number_gt                6112
_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 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)+(0.0355P)²+2.2845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6766
_refine_ls_number_parameters     431
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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 -0.0324(2) 0.23020(11) -0.09702(18) 0.0408(5) Uani 1 1 d . . .
C2 C 1.2856(4) 0.6109(2) 0.3812(3) 0.1072(15) Uani 1 1 d . . .
H2 H 1.3201 0.6151 0.4483 0.129 Uiso 1 1 calc R . .
C3 C 0.1861(5) 0.2162(3) 0.2157(3) 0.178(3) Uani 1 1 d . . .
H3 H 0.2349 0.2116 0.2847 0.214 Uiso 1 1 calc R . .
C4 C 0.9815(2) 0.56329(13) 0.1401(2) 0.0512(6) Uani 1 1 d . . .
C5 C 0.1365(2) 0.28716(12) -0.07760(19) 0.0499(6) Uani 1 1 d . . .
H5 H 0.1662 0.3088 -0.1076 0.060 Uiso 1 1 calc R . .
C6 C -0.1630(2) 0.20223(12) -0.16551(18) 0.0428(6) Uani 1 1 d . . .
C7 C 0.0603(5) 0.1941(3) 0.1542(3) 0.168(3) Uani 1 1 d . . .
H7 H 0.0254 0.1763 0.1830 0.202 Uiso 1 1 calc R . .
C8 C 0.0154(2) 0.26079(13) -0.13805(19) 0.0534(7) Uani 1 1 d . . .
H8 H -0.0329 0.2643 -0.2072 0.064 Uiso 1 1 calc R . .
C9 C 0.5089(2) 0.48456(12) 0.1365(2) 0.0493(6) Uani 1 1 d . . .
H9 H 0.4461 0.4690 0.1399 0.059 Uiso 1 1 calc R . .
C10 C 0.3424(2) 0.31061(13) 0.08110(19) 0.0456(6) Uani 1 1 d . . .
C11 C 0.6974(2) 0.47159(11) 0.16005(18) 0.0426(5) Uani 1 1 d . . .
H11 H 0.7670 0.4471 0.1807 0.051 Uiso 1 1 calc R . .
C12 C 1.1883(3) 0.61944(13) 0.0292(2) 0.0537(7) Uani 1 1 d . . .
C13 C 0.2115(2) 0.28206(11) 0.02292(18) 0.0414(5) Uani 1 1 d . . .
C14 C 1.3172(2) 0.67801(12) -0.05139(19) 0.0465(6) Uani 1 1 d . . .
H14 H 1.2569 0.6486 -0.0936 0.056 Uiso 1 1 calc R . .
C15 C 1.3210(2) 0.69897(12) 0.0283(2) 0.0450(6) Uani 1 1 d . . .
C16 C 0.4977(3) 0.54345(13) 0.1038(2) 0.0578(7) Uani 1 1 d . . .
H16 H 0.4285 0.5674 0.0856 0.069 Uiso 1 1 calc R . .
C17 C 1.1077(2) 0.58554(14) 0.2116(2) 0.0550(7) Uani 1 1 d . . .
C18 C 1.0000(3) 0.58135(14) 0.0080(2) 0.0606(7) Uani 1 1 d . . .
H18 H 0.9629 0.5798 -0.0599 0.073 Uiso 1 1 calc R . .
C19 C 1.1208(2) 0.60272(12) 0.0731(2) 0.0513(6) Uani 1 1 d . . .
C20 C 0.5901(2) 0.56699(12) 0.0983(2) 0.0522(7) Uani 1 1 d . . .
H20 H 0.5834 0.6069 0.0755 0.063 Uiso 1 1 calc R . .
C21 C 0.6924(2) 0.53080(11) 0.12681(18) 0.0416(5) Uani 1 1 d . . .
C22 C 0.9072(3) 0.53750(13) 0.1732(2) 0.0552(7) Uani 1 1 d . . .
C23 C 1.4069(3) 0.74426(14) 0.0881(2) 0.0605(8) Uani 1 1 d . . .
H23 H 1.4116 0.7597 0.1419 0.073 Uiso 1 1 calc R . .
C24 C 1.1790(2) 0.60478(13) 0.1768(2) 0.0545(7) Uani 1 1 d . . .
C25 C 0.1648(2) 0.25112(16) 0.0693(2) 0.0622(8) Uani 1 1 d . . .
C26 C 0.0388(2) 0.22645(15) 0.0075(2) 0.0580(7) Uani 1 1 d . . .
C27 C 1.4798(3) 0.74192(13) -0.0108(2) 0.0564(7) Uani 1 1 d . . .
H27 H 1.5358 0.7563 -0.0227 0.068 Uiso 1 1 calc R . .
C28 C 0.9304(3) 0.56168(14) 0.0415(2) 0.0586(7) Uani 1 1 d . . .
H28 H 0.8481 0.5473 -0.0046 0.070 Uiso 1 1 calc R . .
C29 C 1.4859(3) 0.76632(15) 0.0669(2) 0.0668(8) Uani 1 1 d . . .
H29 H 1.5431 0.7977 0.1053 0.080 Uiso 1 1 calc R . .
C30 C 0.2358(3) 0.2442(3) 0.1742(2) 0.1190(19) Uani 1 1 d . . .
H30 H 0.3184 0.2593 0.2155 0.143 Uiso 1 1 calc R . .
C31 C 1.3582(4) 0.6253(2) 0.3483(3) 0.1052(14) Uani 1 1 d . . .
H31 H 1.4427 0.6366 0.3947 0.126 Uiso 1 1 calc R . .
C32 C 1.1647(3) 0.59059(18) 0.3146(3) 0.0805(10) Uani 1 1 d . . .
H32 H 1.1181 0.5797 0.3374 0.097 Uiso 1 1 calc R . .
C33 C -0.0095(3) 0.1984(2) 0.0543(3) 0.0966(14) Uani 1 1 d . . .
H33 H -0.0915 0.1826 0.0150 0.116 Uiso 1 1 calc R . .
C34 C 1.3069(3) 0.62313(18) 0.2500(3) 0.0770(10) Uani 1 1 d . . .
H34 H 1.3565 0.6339 0.2299 0.092 Uiso 1 1 calc R . .
Cd1 Cd 0.598889(14) 0.345319(8) 0.197826(12) 0.03650(7) Uani 1 1 d . . .
N1 N 0.60666(17) 0.44833(9) 0.16363(15) 0.0408(5) Uani 1 1 d . . .
N2 N 0.7826(2) 0.55377(10) 0.11561(17) 0.0488(5) Uani 1 1 d D . .
H2M H 0.757(3) 0.5837(10) 0.0713(18) 0.074(10) Uiso 1 1 d D . .
N3 N 1.2430(2) 0.67584(11) 0.05275(19) 0.0545(6) Uani 1 1 d D . .
H3M H 1.236(3) 0.7028(12) 0.089(2) 0.086(11) Uiso 1 1 d D . .
N4 N 1.39634(18) 0.69810(9) -0.07061(15) 0.0433(5) Uani 1 1 d . . .
O1 O 0.35649(16) 0.35926(9) 0.04983(15) 0.0553(5) Uani 1 1 d . . .
O2 O 0.43385(15) 0.28298(9) 0.15626(14) 0.0587(5) Uani 1 1 d . . .
O3 O -0.17504(18) 0.15415(9) -0.20949(17) 0.0665(6) Uani 1 1 d . . .
O4 O -0.25472(15) 0.22923(9) -0.17810(14) 0.0580(5) Uani 1 1 d . . .
O5 O 0.95490(19) 0.50446(12) 0.24635(18) 0.0840(7) Uani 1 1 d . . .
O6 O 1.1911(2) 0.58373(10) -0.02502(19) 0.0748(7) Uani 1 1 d . . .
O7 O 0.5808(4) 0.38502(13) 0.3185(2) 0.0938(8) Uani 1 1 d . . .
H1W H 0.646(3) 0.4184(14) 0.362(2) 0.056(9) Uiso 1 1 d . . .
H2W H 0.497(2) 0.4001(11) 0.3048(18) 0.044(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.356(3) . ?
C1 C26 1.405(4) . ?
C1 C6 1.508(3) . ?
C2 C32 1.357(5) . ?
C2 C31 1.400(5) . ?
C2 H2 0.9300 . ?
C3 C30 1.356(5) . ?
C3 C7 1.411(5) . ?
C3 H3 0.9300 . ?
C4 C28 1.359(4) . ?
C4 C17 1.429(4) . ?
C4 C22 1.500(4) . ?
C5 C13 1.350(3) . ?
C5 C8 1.400(3) . ?
C5 H5 0.9300 . ?
C6 O3 1.233(3) . ?
C6 O4 1.245(3) . ?
C6 Cd1 2.742(2) 4_465 ?
C7 C33 1.342(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N1 1.336(3) . ?
C9 C16 1.365(4) . ?
C9 H9 0.9300 . ?
C10 O1 1.244(3) . ?
C10 O2 1.254(3) . ?
C10 C13 1.514(3) . ?
C11 N1 1.336(3) . ?
C11 C21 1.388(3) . ?
C11 H11 0.9300 . ?
C12 O6 1.213(3) . ?
C12 N3 1.356(3) . ?
C12 C19 1.505(4) . ?
C13 C25 1.422(3) . ?
C14 N4 1.339(3) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C23 1.376(4) . ?
C15 N3 1.411(3) . ?
C16 C20 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C32 1.413(4) . ?
C17 C24 1.437(4) . ?
C18 C19 1.361(4) . ?
C18 C28 1.401(4) . ?
C18 H18 0.9300 . ?
C19 C24 1.416(4) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9300 . ?
C21 N2 1.407(3) . ?
C22 O5 1.218(3) . ?
C22 N2 1.359(3) . ?
C23 C29 1.376(4) . ?
C23 H23 0.9300 . ?
C24 C34 1.421(4) . ?
C25 C30 1.416(4) . ?
C25 C26 1.432(3) . ?
C26 C33 1.415(4) . ?
C27 N4 1.340(3) . ?
C27 C29 1.363(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C34 1.354(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
Cd1 O2 2.2901(17) . ?
Cd1 N1 2.3296(19) . ?
Cd1 O7 2.341(2) . ?
Cd1 N4 2.369(2) 3_765 ?
Cd1 O3 2.3952(19) 4_666 ?
Cd1 O4 2.4174(17) 4_666 ?
Cd1 O1 2.6306(18) . ?
Cd1 C6 2.742(2) 4_666 ?
N2 H2M 0.887(10) . ?
N3 H3M 0.885(10) . ?
N4 Cd1 2.369(2) 3_765 ?
O3 Cd1 2.3952(19) 4_465 ?
O4 Cd1 2.4174(17) 4_465 ?
O7 H1W 1.02(3) . ?
O7 H2W 1.04(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
C8 C1 C26 119.7(2) . . ?
C8 C1 C6 118.7(2) . . ?
C26 C1 C6 121.6(2) . . ?
C32 C2 C31 119.7(4) . . ?
C32 C2 H2 120.2 . . ?
C31 C2 H2 120.2 . . ?
C30 C3 C7 120.0(4) . . ?
C30 C3 H3 120.0 . . ?
C7 C3 H3 120.0 . . ?
C28 C4 C17 120.1(2) . . ?
C28 C4 C22 119.1(2) . . ?
C17 C4 C22 120.6(3) . . ?
C13 C5 C8 121.9(2) . . ?
C13 C5 H5 119.1 . . ?
C8 C5 H5 119.1 . . ?
O3 C6 O4 122.5(2) . . ?
O3 C6 C1 118.2(2) . . ?
O4 C6 C1 119.2(2) . . ?
O3 C6 Cd1 60.75(13) . 4_465 ?
O4 C6 Cd1 61.79(12) . 4_465 ?
C1 C6 Cd1 175.59(17) . 4_465 ?
C33 C7 C3 120.5(3) . . ?
C33 C7 H7 119.7 . . ?
C3 C7 H7 119.7 . . ?
C1 C8 C5 120.8(2) . . ?
C1 C8 H8 119.6 . . ?
C5 C8 H8 119.6 . . ?
N1 C9 C16 122.6(2) . . ?
N1 C9 H9 118.7 . . ?
C16 C9 H9 118.7 . . ?
O1 C10 O2 122.2(2) . . ?
O1 C10 C13 118.7(2) . . ?
O2 C10 C13 119.0(2) . . ?
N1 C11 C21 122.8(2) . . ?
N1 C11 H11 118.6 . . ?
C21 C11 H11 118.6 . . ?
O6 C12 N3 123.0(2) . . ?
O6 C12 C19 120.5(2) . . ?
N3 C12 C19 116.5(2) . . ?
C5 C13 C25 119.3(2) . . ?
C5 C13 C10 117.6(2) . . ?
C25 C13 C10 123.1(2) . . ?
N4 C14 C15 123.1(2) . . ?
N4 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C23 C15 C14 118.2(2) . . ?
C23 C15 N3 118.0(2) . . ?
C14 C15 N3 123.8(2) . . ?
C9 C16 C20 119.3(2) . . ?
C9 C16 H16 120.3 . . ?
C20 C16 H16 120.3 . . ?
C32 C17 C4 123.0(3) . . ?
C32 C17 C24 118.6(3) . . ?
C4 C17 C24 118.5(3) . . ?
C19 C18 C28 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C28 C18 H18 119.4 . . ?
C18 C19 C24 120.1(2) . . ?
C18 C19 C12 116.4(3) . . ?
C24 C19 C12 123.4(2) . . ?
C21 C20 C16 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C16 C20 H20 120.4 . . ?
C20 C21 C11 118.0(2) . . ?
C20 C21 N2 119.0(2) . . ?
C11 C21 N2 122.9(2) . . ?
O5 C22 N2 122.6(2) . . ?
O5 C22 C4 122.5(2) . . ?
N2 C22 C4 114.9(2) . . ?
C29 C23 C15 118.8(3) . . ?
C29 C23 H23 120.6 . . ?
C15 C23 H23 120.6 . . ?
C19 C24 C34 123.5(3) . . ?
C19 C24 C17 119.1(2) . . ?
C34 C24 C17 117.4(3) . . ?
C30 C25 C13 123.3(2) . . ?
C30 C25 C26 118.0(3) . . ?
C13 C25 C26 118.7(2) . . ?
C1 C26 C33 122.1(2) . . ?
C1 C26 C25 119.5(2) . . ?
C33 C26 C25 118.4(3) . . ?
N4 C27 C29 122.7(2) . . ?
N4 C27 H27 118.6 . . ?
C29 C27 H27 118.6 . . ?
C4 C28 C18 121.0(3) . . ?
C4 C28 H28 119.5 . . ?
C18 C28 H28 119.5 . . ?
C27 C29 C23 119.6(3) . . ?
C27 C29 H29 120.2 . . ?
C23 C29 H29 120.2 . . ?
C3 C30 C25 121.4(3) . . ?
C3 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C34 C31 C2 120.9(3) . . ?
C34 C31 H31 119.5 . . ?
C2 C31 H31 119.5 . . ?
C2 C32 C17 121.7(3) . . ?
C2 C32 H32 119.1 . . ?
C17 C32 H32 119.1 . . ?
C7 C33 C26 121.5(3) . . ?
C7 C33 H33 119.2 . . ?
C26 C33 H33 119.2 . . ?
C31 C34 C24 121.5(3) . . ?
C31 C34 H34 119.3 . . ?
C24 C34 H34 119.3 . . ?
O2 Cd1 N1 132.02(7) . . ?
O2 Cd1 O7 84.63(10) . . ?
N1 Cd1 O7 84.32(8) . . ?
O2 Cd1 N4 91.59(7) . 3_765 ?
N1 Cd1 N4 97.60(7) . 3_765 ?
O7 Cd1 N4 176.12(10) . 3_765 ?
O2 Cd1 O3 141.82(6) . 4_666 ?
N1 Cd1 O3 86.11(6) . 4_666 ?
O7 Cd1 O3 100.07(11) . 4_666 ?
N4 Cd1 O3 83.46(8) 3_765 4_666 ?
O2 Cd1 O4 89.17(6) . 4_666 ?
N1 Cd1 O4 136.51(7) . 4_666 ?
O7 Cd1 O4 87.07(9) . 4_666 ?
N4 Cd1 O4 93.79(7) 3_765 4_666 ?
O3 Cd1 O4 53.67(6) 4_666 4_666 ?
O2 Cd1 O1 52.21(6) . . ?
N1 Cd1 O1 82.31(6) . . ?
O7 Cd1 O1 94.14(10) . . ?
N4 Cd1 O1 82.80(7) 3_765 . ?
O3 Cd1 O1 160.68(7) 4_666 . ?
O4 Cd1 O1 140.90(6) 4_666 . ?
O2 Cd1 C6 115.65(7) . 4_666 ?
N1 Cd1 C6 111.68(7) . 4_666 ?
O7 Cd1 C6 94.61(10) . 4_666 ?
N4 Cd1 C6 87.83(7) 3_765 4_666 ?
O3 Cd1 C6 26.70(7) 4_666 4_666 ?
O4 Cd1 C6 26.99(7) 4_666 4_666 ?
O1 Cd1 C6 164.16(7) . 4_666 ?
C11 N1 C9 118.1(2) . . ?
C11 N1 Cd1 123.31(16) . . ?
C9 N1 Cd1 118.27(15) . . ?
C22 N2 C21 125.0(2) . . ?
C22 N2 H2M 118(2) . . ?
C21 N2 H2M 117(2) . . ?
C12 N3 C15 126.3(2) . . ?
C12 N3 H3M 123(2) . . ?
C15 N3 H3M 111(2) . . ?
C14 N4 C27 117.4(2) . . ?
C14 N4 Cd1 122.39(16) . 3_765 ?
C27 N4 Cd1 120.08(16) . 3_765 ?
C10 O1 Cd1 84.87(14) . . ?
C10 O2 Cd1 100.68(15) . . ?
C6 O3 Cd1 92.55(15) . 4_465 ?
C6 O4 Cd1 91.22(14) . 4_465 ?
Cd1 O7 H1W 113.1(17) . . ?
Cd1 O7 H2W 125.2(14) . . ?
H1W O7 H2W 105(2) . . ?

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
C8 C1 C6 O3 76.3(3) . . . . ?
C26 C1 C6 O3 -105.2(3) . . . . ?
C8 C1 C6 O4 -101.5(3) . . . . ?
C26 C1 C6 O4 77.1(3) . . . . ?
C8 C1 C6 Cd1 1(3) . . . 4_465 ?
C26 C1 C6 Cd1 179(100) . . . 4_465 ?
C30 C3 C7 C33 2.5(12) . . . . ?
C26 C1 C8 C5 1.9(4) . . . . ?
C6 C1 C8 C5 -179.5(3) . . . . ?
C13 C5 C8 C1 1.6(5) . . . . ?
C8 C5 C13 C25 -2.5(4) . . . . ?
C8 C5 C13 C10 178.2(3) . . . . ?
O1 C10 C13 C5 35.1(4) . . . . ?
O2 C10 C13 C5 -141.5(3) . . . . ?
O1 C10 C13 C25 -144.2(3) . . . . ?
O2 C10 C13 C25 39.1(4) . . . . ?
N4 C14 C15 C23 2.5(4) . . . . ?
N4 C14 C15 N3 -176.4(2) . . . . ?
N1 C9 C16 C20 0.1(5) . . . . ?
C28 C4 C17 C32 177.5(3) . . . . ?
C22 C4 C17 C32 -6.7(5) . . . . ?
C28 C4 C17 C24 -1.2(4) . . . . ?
C22 C4 C17 C24 174.6(3) . . . . ?
C28 C18 C19 C24 0.7(4) . . . . ?
C28 C18 C19 C12 176.9(3) . . . . ?
O6 C12 C19 C18 -50.2(4) . . . . ?
N3 C12 C19 C18 129.1(3) . . . . ?
O6 C12 C19 C24 126.0(3) . . . . ?
N3 C12 C19 C24 -54.8(4) . . . . ?
C9 C16 C20 C21 -0.7(5) . . . . ?
C16 C20 C21 C11 0.1(4) . . . . ?
C16 C20 C21 N2 176.4(3) . . . . ?
N1 C11 C21 C20 1.2(4) . . . . ?
N1 C11 C21 N2 -174.9(2) . . . . ?
C28 C4 C22 O5 135.3(3) . . . . ?
C17 C4 C22 O5 -40.5(4) . . . . ?
C28 C4 C22 N2 -44.7(4) . . . . ?
C17 C4 C22 N2 139.5(3) . . . . ?
C14 C15 C23 C29 -0.6(4) . . . . ?
N3 C15 C23 C29 178.4(3) . . . . ?
C18 C19 C24 C34 176.3(3) . . . . ?
C12 C19 C24 C34 0.3(5) . . . . ?
C18 C19 C24 C17 -1.6(4) . . . . ?
C12 C19 C24 C17 -177.5(3) . . . . ?
C32 C17 C24 C19 -177.0(3) . . . . ?
C4 C17 C24 C19 1.8(4) . . . . ?
C32 C17 C24 C34 5.0(5) . . . . ?
C4 C17 C24 C34 -176.2(3) . . . . ?
C5 C13 C25 C30 -179.1(4) . . . . ?
C10 C13 C25 C30 0.2(6) . . . . ?
C5 C13 C25 C26 -0.2(5) . . . . ?
C10 C13 C25 C26 179.1(3) . . . . ?
C8 C1 C26 C33 176.1(3) . . . . ?
C6 C1 C26 C33 -2.4(5) . . . . ?
C8 C1 C26 C25 -4.5(5) . . . . ?
C6 C1 C26 C25 177.0(3) . . . . ?
C30 C25 C26 C1 -177.4(4) . . . . ?
C13 C25 C26 C1 3.7(5) . . . . ?
C30 C25 C26 C33 2.0(6) . . . . ?
C13 C25 C26 C33 -176.9(3) . . . . ?
C17 C4 C28 C18 0.3(4) . . . . ?
C22 C4 C28 C18 -175.6(3) . . . . ?
C19 C18 C28 C4 0.0(5) . . . . ?
N4 C27 C29 C23 2.3(5) . . . . ?
C15 C23 C29 C27 -1.7(5) . . . . ?
C7 C3 C30 C25 -1.1(11) . . . . ?
C13 C25 C30 C3 177.7(6) . . . . ?
C26 C25 C30 C3 -1.2(8) . . . . ?
C32 C2 C31 C34 4.2(8) . . . . ?
C31 C2 C32 C17 -2.2(7) . . . . ?
C4 C17 C32 C2 178.8(4) . . . . ?
C24 C17 C32 C2 -2.5(6) . . . . ?
C3 C7 C33 C26 -1.6(11) . . . . ?
C1 C26 C33 C7 178.7(5) . . . . ?
C25 C26 C33 C7 -0.7(7) . . . . ?
C2 C31 C34 C24 -1.5(7) . . . . ?
C19 C24 C34 C31 179.0(4) . . . . ?
C17 C24 C34 C31 -3.2(6) . . . . ?
C21 C11 N1 C9 -1.9(4) . . . . ?
C21 C11 N1 Cd1 171.22(18) . . . . ?
C16 C9 N1 C11 1.2(4) . . . . ?
C16 C9 N1 Cd1 -172.2(2) . . . . ?
O2 Cd1 N1 C11 -154.12(17) . . . . ?
O7 Cd1 N1 C11 128.4(2) . . . . ?
N4 Cd1 N1 C11 -55.03(19) 3_765 . . . ?
O3 Cd1 N1 C11 27.83(19) 4_666 . . . ?
O4 Cd1 N1 C11 48.7(2) 4_666 . . . ?
O1 Cd1 N1 C11 -136.7(2) . . . . ?
C6 Cd1 N1 C11 35.7(2) 4_666 . . . ?
O2 Cd1 N1 C9 19.0(2) . . . . ?
O7 Cd1 N1 C9 -58.6(2) . . . . ?
N4 Cd1 N1 C9 118.05(19) 3_765 . . . ?
O3 Cd1 N1 C9 -159.1(2) 4_666 . . . ?
O4 Cd1 N1 C9 -138.22(18) 4_666 . . . ?
O1 Cd1 N1 C9 36.42(19) . . . . ?
C6 Cd1 N1 C9 -151.26(18) 4_666 . . . ?
O5 C22 N2 C21 -6.1(5) . . . . ?
C4 C22 N2 C21 174.0(2) . . . . ?
C20 C21 N2 C22 151.8(3) . . . . ?
C11 C21 N2 C22 -32.1(4) . . . . ?
O6 C12 N3 C15 -7.2(5) . . . . ?
C19 C12 N3 C15 173.6(3) . . . . ?
C23 C15 N3 C12 -154.6(3) . . . . ?
C14 C15 N3 C12 24.3(5) . . . . ?
C15 C14 N4 C27 -2.1(4) . . . . ?
C15 C14 N4 Cd1 173.97(19) . . . 3_765 ?
C29 C27 N4 C14 -0.4(4) . . . . ?
C29 C27 N4 Cd1 -176.5(2) . . . 3_765 ?
O2 C10 O1 Cd1 1.0(3) . . . . ?
C13 C10 O1 Cd1 -175.5(2) . . . . ?
O2 Cd1 O1 C10 -0.59(15) . . . . ?
N1 Cd1 O1 C10 -164.20(16) . . . . ?
O7 Cd1 O1 C10 -80.52(17) . . . . ?
N4 Cd1 O1 C10 97.08(16) 3_765 . . . ?
O3 Cd1 O1 C10 142.1(2) 4_666 . . . ?
O4 Cd1 O1 C10 9.9(2) 4_666 . . . ?
C6 Cd1 O1 C10 42.9(3) 4_666 . . . ?
O1 C10 O2 Cd1 -1.2(3) . . . . ?
C13 C10 O2 Cd1 175.35(19) . . . . ?
N1 Cd1 O2 C10 22.7(2) . . . . ?
O7 Cd1 O2 C10 100.07(18) . . . . ?
N4 Cd1 O2 C10 -79.03(17) 3_765 . . . ?
O3 Cd1 O2 C10 -160.46(16) 4_666 . . . ?
O4 Cd1 O2 C10 -172.79(17) 4_666 . . . ?
O1 Cd1 O2 C10 0.59(15) . . . . ?
C6 Cd1 O2 C10 -167.39(16) 4_666 . . . ?
O4 C6 O3 Cd1 2.5(3) . . . 4_465 ?
C1 C6 O3 Cd1 -175.11(19) . . . 4_465 ?
O3 C6 O4 Cd1 -2.5(3) . . . 4_465 ?
C1 C6 O4 Cd1 175.1(2) . . . 4_465 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.609
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.051

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 -0.019 0.000 0.000 629 134 ' '
2 0.315 0.500 0.500 629 135 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 995449'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Cd N4 O7'
_chemical_formula_weight         712.97

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.3580(2)
_cell_length_b                   18.7948(4)
_cell_length_c                   13.6608(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4380(10)
_cell_angle_gamma                90.00
_cell_volume                     2867.93(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9450
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.48

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            21492
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5049
_reflns_number_gt                4433
_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 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)+(0.0162P)²+2.3165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5049
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_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
C32 C 1.1648(3) -0.29977(16) 0.9244(2) 0.0443(8) Uani 1 1 d . . .
H32 H 1.1562 -0.3462 0.9455 0.053 Uiso 1 1 calc R . .
C33 C 1.2261(3) -0.25076(16) 0.9889(2) 0.0384(7) Uani 1 1 d . . .
H33 H 1.2580 -0.2650 1.0534 0.046 Uiso 1 1 calc R . .
N4 N 1.2417(2) -0.18358(13) 0.96263(18) 0.0356(6) Uani 1 1 d . . .
C34 C 1.1957(3) -0.16446(16) 0.8688(2) 0.0401(8) Uani 1 1 d . . .
H34 H 1.2085 -0.1182 0.8487 0.048 Uiso 1 1 calc R . .
C31 C 1.1162(3) -0.28003(16) 0.8286(2) 0.0399(8) Uani 1 1 d . . .
H31 H 1.0750 -0.3128 0.7840 0.048 Uiso 1 1 calc R . .
C30 C 1.1300(3) -0.21034(15) 0.8003(2) 0.0334(7) Uani 1 1 d . . .
N3 N 1.0766(3) -0.18891(15) 0.7029(2) 0.0407(7) Uani 1 1 d . . .
O6 O 1.0728(3) -0.07101(12) 0.72935(16) 0.0600(7) Uani 1 1 d . . .
C29 C 1.0502(3) -0.12137(16) 0.6734(2) 0.0380(7) Uani 1 1 d . . .
C22 C 0.9910(3) -0.11146(15) 0.5668(2) 0.0350(7) Uani 1 1 d . . .
O4 O 0.1437(2) 0.31821(14) 0.29132(17) 0.0534(6) Uani 1 1 d . . .
C6 C 0.2458(3) 0.32284(16) 0.2699(2) 0.0352(7) Uani 1 1 d . . .
Cd1 Cd 0.647220(18) 0.102837(11) -0.083265(15) 0.02781(7) Uani 1 1 d . . .
H2W H 0.449(4) 0.041(2) -0.195(3) 0.063(14) Uiso 1 1 d . . .
H1W H 0.502(4) -0.012(2) -0.143(3) 0.081(15) Uiso 1 1 d . . .
C1 C 0.4703(3) 0.13981(15) 0.0199(2) 0.0324(7) Uani 1 1 d . . .
O3 O 0.3189(2) 0.36893(13) 0.30491(19) 0.0574(7) Uani 1 1 d . . .
O1 O 0.52952(19) 0.08603(11) 0.05387(17) 0.0421(5) Uani 1 1 d . . .
C12 C 0.2912(2) 0.21912(14) 0.0370(2) 0.0277(6) Uani 1 1 d . . .
N1 N 0.7670(2) 0.00533(12) -0.03965(17) 0.0301(5) Uani 1 1 d . . .
C5 C 0.2840(2) 0.26710(15) 0.2030(2) 0.0296(6) Uani 1 1 d . . .
O2 O 0.48343(18) 0.16926(11) -0.06033(15) 0.0390(5) Uani 1 1 d . . .
C15 C 0.9440(3) -0.09445(15) 0.0214(2) 0.0328(7) Uani 1 1 d . . .
H15 H 1.0041 -0.1277 0.0418 0.039 Uiso 1 1 calc R . .
C2 C 0.3895(3) 0.17539(15) 0.0809(2) 0.0303(6) Uani 1 1 d . . .
N2 N 0.9161(2) -0.08002(13) 0.19155(18) 0.0322(6) Uani 1 1 d . . .
C18 C 0.8398(3) -0.07773(15) 0.2577(2) 0.0320(7) Uani 1 1 d . . .
O5 O 0.73222(19) -0.07219(12) 0.22933(15) 0.0430(5) Uani 1 1 d . . .
O7 O 0.5132(2) 0.02269(14) -0.17948(19) 0.0426(6) Uani 1 1 d . . .
C7 C 0.2382(2) 0.26538(14) 0.0992(2) 0.0281(6) Uani 1 1 d . . .
C3 C 0.4230(3) 0.17395(16) 0.1823(2) 0.0392(7) Uani 1 1 d . . .
H3 H 0.4813 0.1418 0.2114 0.047 Uiso 1 1 calc R . .
C13 C 0.7937(3) -0.01503(14) 0.0556(2) 0.0305(6) Uani 1 1 d . . .
H13 H 0.7506 0.0043 0.1009 0.037 Uiso 1 1 calc R . .
C14 C 0.8834(2) -0.06394(14) 0.0894(2) 0.0278(6) Uani 1 1 d . . .
C4 C 0.3711(3) 0.22002(17) 0.2430(2) 0.0403(8) Uani 1 1 d . . .
H4 H 0.3964 0.2185 0.3117 0.048 Uiso 1 1 calc R . .
C19 C 0.8949(3) -0.08542(15) 0.3658(2) 0.0320(7) Uani 1 1 d . . .
C17 C 0.8263(3) -0.02488(15) -0.1049(2) 0.0343(7) Uani 1 1 d . . .
H17 H 0.8073 -0.0115 -0.1714 0.041 Uiso 1 1 calc R . .
C11 C 0.2458(3) 0.21967(15) -0.0667(2) 0.0334(7) Uani 1 1 d . . .
H11 H 0.2785 0.1892 -0.1083 0.040 Uiso 1 1 calc R . .
C16 C 0.9141(3) -0.07501(16) -0.0774(2) 0.0384(7) Uani 1 1 d . . .
H16 H 0.9529 -0.0956 -0.1247 0.046 Uiso 1 1 calc R . .
C8 C 0.1441(3) 0.31093(17) 0.0550(2) 0.0407(8) Uani 1 1 d . . .
H8 H 0.1090 0.3416 0.0948 0.049 Uiso 1 1 calc R . .
C10 C 0.1555(3) 0.26400(17) -0.1059(2) 0.0424(8) Uani 1 1 d . . .
H10 H 0.1270 0.2636 -0.1742 0.051 Uiso 1 1 calc R . .
C9 C 0.1045(3) 0.31035(18) -0.0450(3) 0.0492(9) Uani 1 1 d . . .
H9 H 0.0432 0.3409 -0.0731 0.059 Uiso 1 1 calc R . .
C28 C 0.8354(3) -0.05675(15) 0.4415(2) 0.0327(7) Uani 1 1 d . . .
C23 C 0.8823(3) -0.07213(16) 0.5429(2) 0.0360(7) Uani 1 1 d . . .
C21 C 1.0465(3) -0.13561(18) 0.4935(2) 0.0452(8) Uani 1 1 d . . .
H21 H 1.1181 -0.1605 0.5101 0.054 Uiso 1 1 calc R . .
C20 C 0.9977(3) -0.12369(17) 0.3931(2) 0.0431(8) Uani 1 1 d . . .
H20 H 1.0362 -0.1422 0.3441 0.052 Uiso 1 1 calc R . .
C27 C 0.7300(3) -0.01460(16) 0.4210(2) 0.0403(8) Uani 1 1 d . . .
H27 H 0.7006 -0.0006 0.3559 0.048 Uiso 1 1 calc R . .
C24 C 0.8177(4) -0.0501(2) 0.6169(3) 0.0590(11) Uani 1 1 d . . .
H24 H 0.8473 -0.0610 0.6832 0.071 Uiso 1 1 calc R . .
C26 C 0.6714(3) 0.0055(2) 0.4943(3) 0.0564(10) Uani 1 1 d . . .
H26 H 0.6019 0.0324 0.4786 0.068 Uiso 1 1 calc R . .
C25 C 0.7140(4) -0.0135(2) 0.5935(3) 0.0702(12) Uani 1 1 d . . .
H25 H 0.6712 -0.0010 0.6429 0.084 Uiso 1 1 calc R . .
H2M H 0.984(3) -0.0877(14) 0.210(2) 0.021(8) Uiso 1 1 d . . .
H3M H 1.056(3) -0.2183(19) 0.665(3) 0.056(12) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C32 C33 1.374(4) . ?
C32 C31 1.376(4) . ?
C32 H32 0.9300 . ?
C33 N4 1.333(4) . ?
C33 H33 0.9300 . ?
N4 C34 1.343(4) . ?
N4 Cd1 2.420(2) 3_756 ?
C34 C30 1.386(4) . ?
C34 H34 0.9300 . ?
C31 C30 1.383(4) . ?
C31 H31 0.9300 . ?
C30 N3 1.417(4) . ?
N3 C29 1.349(4) . ?
N3 H3M 0.76(4) . ?
O6 C29 1.214(4) . ?
C29 C22 1.500(4) . ?
C22 C21 1.355(4) . ?
C22 C23 1.426(4) . ?
O4 C6 1.249(4) . ?
O4 Cd1 2.262(2) 4_566 ?
C6 O3 1.235(4) . ?
C6 C5 1.505(4) . ?
Cd1 O4 2.262(2) 4_665 ?
Cd1 N1 2.296(2) . ?
Cd1 O2 2.308(2) . ?
Cd1 O7 2.364(2) . ?
Cd1 N4 2.420(2) 3_756 ?
Cd1 O1 2.511(2) . ?
Cd1 C1 2.745(3) . ?
C1 O1 1.255(3) . ?
C1 O2 1.261(3) . ?
C1 C2 1.503(4) . ?
C12 C11 1.416(4) . ?
C12 C7 1.424(4) . ?
C12 C2 1.428(4) . ?
N1 C17 1.336(4) . ?
N1 C13 1.338(3) . ?
C5 C4 1.366(4) . ?
C5 C7 1.419(4) . ?
C15 C14 1.377(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9300 . ?
C2 C3 1.369(4) . ?
N2 C18 1.361(4) . ?
N2 C14 1.410(4) . ?
N2 H2M 0.78(3) . ?
C18 O5 1.217(3) . ?
C18 C19 1.503(4) . ?
O7 H2W 0.80(4) . ?
O7 H1W 0.85(4) . ?
C7 C8 1.417(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C19 C20 1.365(4) . ?
C19 C28 1.438(4) . ?
C17 C16 1.374(4) . ?
C17 H17 0.9300 . ?
C11 C10 1.355(4) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C8 C9 1.358(4) . ?
C8 H8 0.9300 . ?
C10 C9 1.401(4) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C28 C27 1.421(4) . ?
C28 C23 1.421(4) . ?
C23 C24 1.415(5) . ?
C21 C20 1.401(4) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C27 C26 1.352(5) . ?
C27 H27 0.9300 . ?
C24 C25 1.351(5) . ?
C24 H24 0.9300 . ?
C26 C25 1.400(5) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?

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
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N4 C33 C32 122.6(3) . . ?
N4 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 N4 C34 117.6(3) . . ?
C33 N4 Cd1 119.27(19) . 3_756 ?
C34 N4 Cd1 123.16(19) . 3_756 ?
N4 C34 C30 123.1(3) . . ?
N4 C34 H34 118.4 . . ?
C30 C34 H34 118.4 . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C30 C34 118.4(3) . . ?
C31 C30 N3 118.7(3) . . ?
C34 C30 N3 122.9(3) . . ?
C29 N3 C30 125.6(3) . . ?
C29 N3 H3M 117(3) . . ?
C30 N3 H3M 117(3) . . ?
O6 C29 N3 122.3(3) . . ?
O6 C29 C22 121.4(3) . . ?
N3 C29 C22 116.3(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 C29 119.3(3) . . ?
C23 C22 C29 120.3(3) . . ?
C6 O4 Cd1 104.02(19) . 4_566 ?
O3 C6 O4 123.1(3) . . ?
O3 C6 C5 118.4(3) . . ?
O4 C6 C5 118.4(3) . . ?
O4 Cd1 N1 130.44(9) 4_665 . ?
O4 Cd1 O2 81.03(8) 4_665 . ?
N1 Cd1 O2 148.29(8) . . ?
O4 Cd1 O7 94.35(9) 4_665 . ?
N1 Cd1 O7 85.82(9) . . ?
O2 Cd1 O7 88.09(8) . . ?
O4 Cd1 N4 92.28(9) 4_665 3_756 ?
N1 Cd1 N4 96.46(8) . 3_756 ?
O2 Cd1 N4 84.38(8) . 3_756 ?
O7 Cd1 N4 169.08(9) . 3_756 ?
O4 Cd1 O1 135.17(8) 4_665 . ?
N1 Cd1 O1 94.39(8) . . ?
O2 Cd1 O1 54.24(7) . . ?
O7 Cd1 O1 87.62(8) . . ?
N4 Cd1 O1 81.56(8) 3_756 . ?
O4 Cd1 C1 108.00(9) 4_665 . ?
N1 Cd1 C1 121.55(9) . . ?
O2 Cd1 C1 27.18(8) . . ?
O7 Cd1 C1 89.40(8) . . ?
N4 Cd1 C1 80.30(8) 3_756 . ?
O1 Cd1 C1 27.17(8) . . ?
O1 C1 O2 122.3(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 Cd1 65.96(16) . . ?
O2 C1 Cd1 56.74(14) . . ?
C2 C1 Cd1 166.98(19) . . ?
C1 O1 Cd1 86.87(18) . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C2 122.6(3) . . ?
C7 C12 C2 118.9(2) . . ?
C17 N1 C13 118.3(2) . . ?
C17 N1 Cd1 120.83(18) . . ?
C13 N1 Cd1 120.00(18) . . ?
C4 C5 C7 119.5(3) . . ?
C4 C5 C6 118.4(3) . . ?
C7 C5 C6 121.9(2) . . ?
C1 O2 Cd1 96.07(18) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C3 C2 C12 119.3(3) . . ?
C3 C2 C1 117.8(3) . . ?
C12 C2 C1 122.2(3) . . ?
C18 N2 C14 124.4(3) . . ?
C18 N2 H2M 120(2) . . ?
C14 N2 H2M 115(2) . . ?
O5 C18 N2 120.9(3) . . ?
O5 C18 C19 122.4(3) . . ?
N2 C18 C19 116.6(3) . . ?
Cd1 O7 H2W 110(3) . . ?
Cd1 O7 H1W 108(3) . . ?
H2W O7 H1W 105(4) . . ?
C8 C7 C5 121.6(3) . . ?
C8 C7 C12 118.8(3) . . ?
C5 C7 C12 119.5(3) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C13 C14 122.4(3) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 N2 120.2(3) . . ?
C13 C14 N2 121.1(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C20 C19 C28 119.5(3) . . ?
C20 C19 C18 120.1(3) . . ?
C28 C19 C18 120.3(3) . . ?
N1 C17 C16 122.5(3) . . ?
N1 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C27 C28 C23 117.3(3) . . ?
C27 C28 C19 123.8(3) . . ?
C23 C28 C19 118.8(3) . . ?
C24 C23 C28 119.1(3) . . ?
C24 C23 C22 121.9(3) . . ?
C28 C23 C22 119.0(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?

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
C31 C32 C33 N4 -0.3(5) . . . . ?
C32 C33 N4 C34 -0.6(5) . . . . ?
C32 C33 N4 Cd1 -179.6(2) . . . 3_756 ?
C33 N4 C34 C30 2.4(5) . . . . ?
Cd1 N4 C34 C30 -178.6(2) 3_756 . . . ?
C33 C32 C31 C30 -0.5(5) . . . . ?
C32 C31 C30 C34 2.2(5) . . . . ?
C32 C31 C30 N3 -177.8(3) . . . . ?
N4 C34 C30 C31 -3.2(5) . . . . ?
N4 C34 C30 N3 176.8(3) . . . . ?
C31 C30 N3 C29 158.8(3) . . . . ?
C34 C30 N3 C29 -21.2(5) . . . . ?
C30 N3 C29 O6 1.5(6) . . . . ?
C30 N3 C29 C22 -178.6(3) . . . . ?
O6 C29 C22 C21 122.3(4) . . . . ?
N3 C29 C22 C21 -57.6(4) . . . . ?
O6 C29 C22 C23 -52.8(5) . . . . ?
N3 C29 C22 C23 127.3(3) . . . . ?
Cd1 O4 C6 O3 -8.5(4) 4_566 . . . ?
Cd1 O4 C6 C5 167.8(2) 4_566 . . . ?
O4 Cd1 C1 O1 -179.65(16) 4_665 . . . ?
N1 Cd1 C1 O1 1.3(2) . . . . ?
O2 Cd1 C1 O1 173.0(3) . . . . ?
O7 Cd1 C1 O1 85.97(17) . . . . ?
N4 Cd1 C1 O1 -90.41(17) 3_756 . . . ?
O4 Cd1 C1 O2 7.38(19) 4_665 . . . ?
N1 Cd1 C1 O2 -171.72(16) . . . . ?
O7 Cd1 C1 O2 -87.00(18) . . . . ?
N4 Cd1 C1 O2 96.62(17) 3_756 . . . ?
O1 Cd1 C1 O2 -173.0(3) . . . . ?
O4 Cd1 C1 C2 -61.5(10) 4_665 . . . ?
N1 Cd1 C1 C2 119.4(9) . . . . ?
O2 Cd1 C1 C2 -68.9(9) . . . . ?
O7 Cd1 C1 C2 -155.9(10) . . . . ?
N4 Cd1 C1 C2 27.7(10) 3_756 . . . ?
O1 Cd1 C1 C2 118.1(10) . . . . ?
O2 C1 O1 Cd1 7.0(3) . . . . ?
C2 C1 O1 Cd1 -166.8(2) . . . . ?
O4 Cd1 O1 C1 0.5(2) 4_665 . . . ?
N1 Cd1 O1 C1 -178.93(17) . . . . ?
O2 Cd1 O1 C1 -3.95(16) . . . . ?
O7 Cd1 O1 C1 -93.31(18) . . . . ?
N4 Cd1 O1 C1 85.18(17) 3_756 . . . ?
O4 Cd1 N1 C17 -19.3(3) 4_665 . . . ?
O2 Cd1 N1 C17 152.4(2) . . . . ?
O7 Cd1 N1 C17 72.8(2) . . . . ?
N4 Cd1 N1 C17 -117.9(2) 3_756 . . . ?
O1 Cd1 N1 C17 160.1(2) . . . . ?
C1 Cd1 N1 C17 159.6(2) . . . . ?
O4 Cd1 N1 C13 149.9(2) 4_665 . . . ?
O2 Cd1 N1 C13 -38.4(3) . . . . ?
O7 Cd1 N1 C13 -118.0(2) . . . . ?
N4 Cd1 N1 C13 51.3(2) 3_756 . . . ?
O1 Cd1 N1 C13 -30.7(2) . . . . ?
C1 Cd1 N1 C13 -31.2(2) . . . . ?
O3 C6 C5 C4 66.0(4) . . . . ?
O4 C6 C5 C4 -110.5(3) . . . . ?
O3 C6 C5 C7 -109.6(3) . . . . ?
O4 C6 C5 C7 74.0(4) . . . . ?
O1 C1 O2 Cd1 -7.6(3) . . . . ?
C2 C1 O2 Cd1 166.3(2) . . . . ?
O4 Cd1 O2 C1 -172.90(18) 4_665 . . . ?
N1 Cd1 O2 C1 13.5(3) . . . . ?
O7 Cd1 O2 C1 92.40(18) . . . . ?
N4 Cd1 O2 C1 -79.69(17) 3_756 . . . ?
O1 Cd1 O2 C1 3.95(16) . . . . ?
C11 C12 C2 C3 -175.4(3) . . . . ?
C7 C12 C2 C3 6.1(4) . . . . ?
C11 C12 C2 C1 14.6(4) . . . . ?
C7 C12 C2 C1 -163.9(3) . . . . ?
O1 C1 C2 C3 32.1(4) . . . . ?
O2 C1 C2 C3 -141.9(3) . . . . ?
Cd1 C1 C2 C3 -80.0(10) . . . . ?
O1 C1 C2 C12 -157.8(3) . . . . ?
O2 C1 C2 C12 28.2(4) . . . . ?
Cd1 C1 C2 C12 90.1(10) . . . . ?
C14 N2 C18 O5 11.7(4) . . . . ?
C14 N2 C18 C19 -170.7(2) . . . . ?
C4 C5 C7 C8 177.1(3) . . . . ?
C6 C5 C7 C8 -7.4(4) . . . . ?
C4 C5 C7 C12 -5.7(4) . . . . ?
C6 C5 C7 C12 169.8(3) . . . . ?
C11 C12 C7 C8 -1.2(4) . . . . ?
C2 C12 C7 C8 177.3(3) . . . . ?
C11 C12 C7 C5 -178.5(3) . . . . ?
C2 C12 C7 C5 0.1(4) . . . . ?
C12 C2 C3 C4 -6.7(5) . . . . ?
C1 C2 C3 C4 163.6(3) . . . . ?
C17 N1 C13 C14 2.6(4) . . . . ?
Cd1 N1 C13 C14 -166.9(2) . . . . ?
C16 C15 C14 C13 0.5(4) . . . . ?
C16 C15 C14 N2 -176.7(3) . . . . ?
N1 C13 C14 C15 -2.4(4) . . . . ?
N1 C13 C14 N2 174.8(3) . . . . ?
C18 N2 C14 C15 -152.5(3) . . . . ?
C18 N2 C14 C13 30.4(4) . . . . ?
C7 C5 C4 C3 5.3(5) . . . . ?
C6 C5 C4 C3 -170.4(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
O5 C18 C19 C20 148.6(3) . . . . ?
N2 C18 C19 C20 -29.0(4) . . . . ?
O5 C18 C19 C28 -27.2(4) . . . . ?
N2 C18 C19 C28 155.3(3) . . . . ?
C13 N1 C17 C16 -0.9(4) . . . . ?
Cd1 N1 C17 C16 168.5(2) . . . . ?
C7 C12 C11 C10 1.1(4) . . . . ?
C2 C12 C11 C10 -177.4(3) . . . . ?
N1 C17 C16 C15 -0.9(5) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C5 C7 C8 C9 177.6(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C11 C10 C9 C8 -0.8(5) . . . . ?
C20 C19 C28 C27 178.1(3) . . . . ?
C18 C19 C28 C27 -6.1(4) . . . . ?
C20 C19 C28 C23 -3.1(4) . . . . ?
C18 C19 C28 C23 172.6(3) . . . . ?
C27 C28 C23 C24 5.0(5) . . . . ?
C19 C28 C23 C24 -173.8(3) . . . . ?
C27 C28 C23 C22 -177.1(3) . . . . ?
C19 C28 C23 C22 4.1(4) . . . . ?
C21 C22 C23 C24 175.8(3) . . . . ?
C29 C22 C23 C24 -9.2(5) . . . . ?
C21 C22 C23 C28 -2.0(5) . . . . ?
C29 C22 C23 C28 173.0(3) . . . . ?
C23 C22 C21 C20 -1.1(5) . . . . ?
C29 C22 C21 C20 -176.2(3) . . . . ?
C28 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C20 C21 -175.7(3) . . . . ?
C22 C21 C20 C19 2.1(5) . . . . ?
C23 C28 C27 C26 -4.9(5) . . . . ?
C19 C28 C27 C26 173.8(3) . . . . ?
C28 C23 C24 C25 -1.4(6) . . . . ?
C22 C23 C24 C25 -179.3(4) . . . . ?
C28 C27 C26 C25 1.1(6) . . . . ?
C23 C24 C25 C26 -2.5(7) . . . . ?
C27 C26 C25 C24 2.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 995450'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 Cd N4 O11'
_chemical_formula_weight         742.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.0055(5)
_cell_length_b                   10.2265(5)
_cell_length_c                   14.5845(8)
_cell_angle_alpha                90.836(3)
_cell_angle_beta                 93.894(3)
_cell_angle_gamma                90.720(3)
_cell_volume                     1488.56(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4722
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.21

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8242
_exptl_absorpt_correction_T_max  0.8820
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            20034
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5228
_reflns_number_gt                4403
_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 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)+(0.0201P)²+2.0940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5228
_refine_ls_number_parameters     424
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.7002(5) 0.3586(5) 1.1314(3) 0.0432(12) Uani 1 1 d . . .
H1 H -0.7701 0.3876 1.1650 0.052 Uiso 1 1 calc R . .
C2 C -0.4819(4) 0.2976(4) 1.1271(3) 0.0364(11) Uani 1 1 d . . .
H2 H -0.3987 0.2841 1.1576 0.044 Uiso 1 1 calc R . .
C3 C 0.6761(4) 0.4226(4) 0.6457(3) 0.0256(9) Uani 1 1 d . . .
C4 C 0.6864(4) -0.0718(4) 0.6707(3) 0.0250(9) Uani 1 1 d . . .
C5 C 0.7466(4) 0.2936(4) 0.6410(3) 0.0242(9) Uani 1 1 d . . .
C6 C 0.8783(4) 0.2917(4) 0.6148(3) 0.0257(9) Uani 1 1 d . . .
H6 H 0.9226 0.3699 0.6042 0.031 Uiso 1 1 calc R . .
C7 C 0.8778(4) 0.0581(4) 0.6222(3) 0.0247(9) Uani 1 1 d . . .
H7 H 0.9208 -0.0209 0.6143 0.030 Uiso 1 1 calc R . .
C8 C 0.7490(4) 0.0582(4) 0.6515(3) 0.0245(9) Uani 1 1 d . . .
C9 C 1.0843(4) 0.1712(4) 0.5776(3) 0.0275(9) Uani 1 1 d . . .
C10 C 0.0233(4) 0.1599(4) 0.8495(3) 0.0254(9) Uani 1 1 d . . .
C11 C 0.6821(4) 0.1762(4) 0.6593(3) 0.0254(9) Uani 1 1 d . . .
H11 H 0.5944 0.1765 0.6766 0.030 Uiso 1 1 calc R . .
C12 C 0.9432(4) 0.1741(4) 0.6045(3) 0.0232(9) Uani 1 1 d . . .
C13 C -0.1720(4) 0.1674(4) 0.9431(3) 0.0314(10) Uani 1 1 d . . .
C14 C 0.0085(4) 0.0211(4) 0.8474(3) 0.0287(9) Uani 1 1 d . . .
C15 C -0.0691(4) 0.2338(4) 0.8980(3) 0.0303(10) Uani 1 1 d . . .
C16 C -0.2599(4) 0.2410(4) 1.0042(3) 0.0345(10) Uani 1 1 d . . .
C17 C 0.1363(4) -0.2415(4) 0.6929(3) 0.0244(9) Uani 1 1 d . . .
C18 C 0.1106(4) -0.0604(4) 0.8032(3) 0.0317(10) Uani 1 1 d . . .
C19 C 0.2740(4) -0.2314(4) 0.6881(3) 0.0270(9) Uani 1 1 d . . .
H19 H 0.3199 -0.1618 0.7182 0.032 Uiso 1 1 calc R . .
C20 C 0.2774(4) -0.4165(4) 0.5957(3) 0.0308(10) Uani 1 1 d . . .
H20 H 0.3253 -0.4777 0.5639 0.037 Uiso 1 1 calc R . .
C21 C -0.1851(4) 0.0339(4) 0.9361(3) 0.0357(11) Uani 1 1 d . . .
H21 H -0.2542 -0.0085 0.9638 0.043 Uiso 1 1 calc R . .
C22 C -0.0590(5) 0.3731(4) 0.8988(3) 0.0398(11) Uani 1 1 d . . .
H22 H -0.1183 0.4224 0.9311 0.048 Uiso 1 1 calc R . .
C23 C 0.1401(4) -0.4296(4) 0.5939(3) 0.0338(10) Uani 1 1 d . . .
H23 H 0.0959 -0.4958 0.5590 0.041 Uiso 1 1 calc R . .
C24 C -0.4963(4) 0.2746(4) 1.0326(3) 0.0342(10) Uani 1 1 d . . .
C25 C -0.0939(4) -0.0394(4) 0.8869(3) 0.0342(10) Uani 1 1 d . . .
H25 H -0.1043 -0.1298 0.8816 0.041 Uiso 1 1 calc R . .
C26 C -0.6201(5) 0.2955(5) 0.9883(3) 0.0484(13) Uani 1 1 d . . .
H26 H -0.6344 0.2806 0.9253 0.058 Uiso 1 1 calc R . .
C27 C 0.0682(4) -0.3425(4) 0.6451(3) 0.0298(10) Uani 1 1 d . . .
H27 H -0.0241 -0.3520 0.6471 0.036 Uiso 1 1 calc R . .
C28 C 0.1223(4) 0.2295(4) 0.8052(3) 0.0353(10) Uani 1 1 d . . .
H28 H 0.1855 0.1831 0.7746 0.042 Uiso 1 1 calc R . .
C29 C -0.7228(5) 0.3392(6) 1.0396(4) 0.0569(15) Uani 1 1 d . . .
H29 H -0.8069 0.3551 1.0110 0.068 Uiso 1 1 calc R . .
C30 C 0.1281(5) 0.3629(5) 0.8060(3) 0.0408(11) Uani 1 1 d . . .
H30 H 0.1937 0.4059 0.7752 0.049 Uiso 1 1 calc R . .
C31 C 0.0374(5) 0.4345(5) 0.8524(4) 0.0467(13) Uani 1 1 d . . .
H31 H 0.0419 0.5254 0.8520 0.056 Uiso 1 1 calc R . .
Cd1 Cd 0.57630(3) -0.32680(3) 0.66382(2) 0.02402(10) Uani 1 1 d . . .
H1M H -0.0220 -0.1718 0.7243 0.029 Uiso 1 1 d RD . .
H2M H -0.4267 0.1678 0.9403 0.029 Uiso 1 1 d RD . .
H3M H 1.2267 0.0661 0.6018 0.029 Uiso 1 1 d RD . .
H1W H 0.5559 -0.3278 0.4581 0.029 Uiso 1 1 d RD . .
H2W H 0.6710 -0.2892 0.4865 0.029 Uiso 1 1 d RD . .
H3W H 0.4067 0.0315 0.8343 0.029 Uiso 1 1 d RD . .
H4W H 0.5118 0.0250 0.7929 0.029 Uiso 1 1 d RD . .
H5W H 0.4315 0.0745 0.5204 0.029 Uiso 1 1 d RD . .
H6W H 0.4467 0.0060 0.5910 0.029 Uiso 1 1 d RD . .
N1 N 0.3441(3) -0.3197(3) 0.6411(2) 0.0263(8) Uani 1 1 d . . .
N2 N 0.0621(3) -0.1551(3) 0.7438(2) 0.0280(8) Uani 1 1 d D . .
N3 N -0.3926(3) 0.2225(4) 0.9830(2) 0.0390(9) Uani 1 1 d D . .
N4 N -0.5808(3) 0.3376(3) 1.1756(2) 0.0325(8) Uani 1 1 d . . .
O1 O 0.7584(3) -0.1710(3) 0.6746(2) 0.0341(7) Uani 1 1 d . . .
O2 O 0.5609(3) -0.0792(3) 0.6799(2) 0.0327(7) Uani 1 1 d . . .
O3 O 0.5513(3) 0.4258(3) 0.6318(2) 0.0348(7) Uani 1 1 d . . .
O4 O 0.7465(3) 0.5239(3) 0.6623(2) 0.0343(7) Uani 1 1 d . . .
O5 O 1.1378(3) 0.0560(3) 0.5898(2) 0.0414(8) Uani 1 1 d D . .
O6 O 1.1417(3) 0.2658(3) 0.5484(2) 0.0390(8) Uani 1 1 d . . .
O7 O 0.5931(3) -0.2903(3) 0.50606(19) 0.0334(7) Uani 1 1 d D . .
O8 O 0.2314(3) -0.0411(3) 0.8214(2) 0.0476(9) Uani 1 1 d . . .
O9 O -0.2137(3) 0.3112(3) 1.0660(2) 0.0512(9) Uani 1 1 d . . .
O10 O 0.3818(3) 0.0315(3) 0.5550(2) 0.0464(9) Uani 1 1 d D . .
O11 O 0.4859(3) 0.0665(5) 0.8399(3) 0.0867(15) Uani 1 1 d 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
C1 N4 1.340(5) . ?
C1 C29 1.354(6) . ?
C1 H1 0.9300 . ?
C2 N4 1.320(5) . ?
C2 C24 1.393(6) . ?
C2 H2 0.9300 . ?
C3 O3 1.252(4) . ?
C3 O4 1.256(4) . ?
C3 C5 1.507(5) . ?
C4 O1 1.252(4) . ?
C4 O2 1.273(4) . ?
C4 C8 1.501(5) . ?
C5 C11 1.394(5) . ?
C5 C6 1.397(5) . ?
C6 C12 1.385(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.384(5) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9300 . ?
C8 C11 1.393(5) . ?
C9 O6 1.216(5) . ?
C9 O5 1.309(5) . ?
C9 C12 1.491(5) . ?
C10 C28 1.409(6) . ?
C10 C15 1.420(5) . ?
C10 C14 1.425(5) . ?
C11 H11 0.9300 . ?
C13 C21 1.371(6) . ?
C13 C15 1.428(6) . ?
C13 C16 1.496(6) . ?
C14 C25 1.357(6) . ?
C14 C18 1.499(5) . ?
C15 C22 1.427(6) . ?
C16 O9 1.207(5) . ?
C16 N3 1.353(5) . ?
C17 C27 1.383(5) . ?
C17 C19 1.388(5) . ?
C17 N2 1.398(5) . ?
C18 O8 1.232(5) . ?
C18 N2 1.353(5) . ?
C19 N1 1.356(5) . ?
C19 H19 0.9300 . ?
C20 N1 1.330(5) . ?
C20 C23 1.377(5) . ?
C20 H20 0.9300 . ?
C21 C25 1.414(6) . ?
C21 H21 0.9300 . ?
C22 C31 1.367(6) . ?
C22 H22 0.9300 . ?
C23 C27 1.392(6) . ?
C23 H23 0.9300 . ?
C24 C26 1.378(6) . ?
C24 N3 1.409(5) . ?
C25 H25 0.9300 . ?
C26 C29 1.386(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C30 1.365(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
Cd1 O4 2.302(3) 1_545 ?
Cd1 N1 2.327(3) . ?
Cd1 N4 2.344(3) 2_557 ?
Cd1 O7 2.353(3) . ?
Cd1 O1 2.401(3) . ?
Cd1 O2 2.547(3) . ?
Cd1 O3 2.572(3) 1_545 ?
N2 H1M 0.8838 . ?
N3 H2M 0.8798 . ?
N4 Cd1 2.344(3) 2_557 ?
O3 Cd1 2.572(3) 1_565 ?
O4 Cd1 2.302(3) 1_565 ?
O5 H3M 0.8996 . ?
O7 H1W 0.8540 . ?
O7 H2W 0.8481 . ?
O10 H5W 0.8546 . ?
O10 H6W 0.8519 . ?
O11 H3W 0.8641 . ?
O11 H4W 0.8579 . ?

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
N4 C1 C29 122.4(4) . . ?
N4 C1 H1 118.8 . . ?
C29 C1 H1 118.8 . . ?
N4 C2 C24 123.2(4) . . ?
N4 C2 H2 118.4 . . ?
C24 C2 H2 118.4 . . ?
O3 C3 O4 122.5(4) . . ?
O3 C3 C5 119.5(3) . . ?
O4 C3 C5 117.9(3) . . ?
O1 C4 O2 121.6(3) . . ?
O1 C4 C8 119.1(3) . . ?
O2 C4 C8 119.3(3) . . ?
C11 C5 C6 119.4(3) . . ?
C11 C5 C3 121.6(3) . . ?
C6 C5 C3 119.0(3) . . ?
C12 C6 C5 120.4(3) . . ?
C12 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 120.8(4) . . ?
C12 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C11 119.6(4) . . ?
C7 C8 C4 117.3(3) . . ?
C11 C8 C4 123.0(3) . . ?
O6 C9 O5 124.8(4) . . ?
O6 C9 C12 123.2(4) . . ?
O5 C9 C12 112.0(3) . . ?
C28 C10 C15 117.5(4) . . ?
C28 C10 C14 124.4(4) . . ?
C15 C10 C14 118.0(4) . . ?
C5 C11 C8 120.0(3) . . ?
C5 C11 H11 120.0 . . ?
C8 C11 H11 120.0 . . ?
C6 C12 C7 119.6(3) . . ?
C6 C12 C9 120.9(3) . . ?
C7 C12 C9 119.5(3) . . ?
C21 C13 C15 120.3(4) . . ?
C21 C13 C16 119.0(4) . . ?
C15 C13 C16 120.5(4) . . ?
C25 C14 C10 121.4(4) . . ?
C25 C14 C18 119.1(4) . . ?
C10 C14 C18 119.4(4) . . ?
C10 C15 C13 119.4(4) . . ?
C10 C15 C22 119.1(4) . . ?
C13 C15 C22 121.4(4) . . ?
O9 C16 N3 124.2(4) . . ?
O9 C16 C13 121.6(4) . . ?
N3 C16 C13 114.2(4) . . ?
C27 C17 C19 118.5(4) . . ?
C27 C17 N2 118.0(3) . . ?
C19 C17 N2 123.5(4) . . ?
O8 C18 N2 122.9(4) . . ?
O8 C18 C14 120.9(4) . . ?
N2 C18 C14 116.2(3) . . ?
N1 C19 C17 122.2(4) . . ?
N1 C19 H19 118.9 . . ?
C17 C19 H19 118.9 . . ?
N1 C20 C23 122.5(4) . . ?
N1 C20 H20 118.8 . . ?
C23 C20 H20 118.8 . . ?
C13 C21 C25 120.2(4) . . ?
C13 C21 H21 119.9 . . ?
C25 C21 H21 119.9 . . ?
C31 C22 C15 120.3(4) . . ?
C31 C22 H22 119.9 . . ?
C15 C22 H22 119.9 . . ?
C20 C23 C27 119.1(4) . . ?
C20 C23 H23 120.4 . . ?
C27 C23 H23 120.4 . . ?
C26 C24 C2 117.8(4) . . ?
C26 C24 N3 119.6(4) . . ?
C2 C24 N3 122.4(4) . . ?
C14 C25 C21 120.5(4) . . ?
C14 C25 H25 119.8 . . ?
C21 C25 H25 119.8 . . ?
C24 C26 C29 118.6(4) . . ?
C24 C26 H26 120.7 . . ?
C29 C26 H26 120.7 . . ?
C17 C27 C23 118.9(4) . . ?
C17 C27 H27 120.5 . . ?
C23 C27 H27 120.5 . . ?
C30 C28 C10 121.9(4) . . ?
C30 C28 H28 119.0 . . ?
C10 C28 H28 119.0 . . ?
C1 C29 C26 119.7(4) . . ?
C1 C29 H29 120.1 . . ?
C26 C29 H29 120.1 . . ?
C28 C30 C31 120.4(4) . . ?
C28 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C22 C31 C30 120.6(4) . . ?
C22 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O4 Cd1 N1 139.59(10) 1_545 . ?
O4 Cd1 N4 90.24(11) 1_545 2_557 ?
N1 Cd1 N4 95.51(12) . 2_557 ?
O4 Cd1 O7 90.24(10) 1_545 . ?
N1 Cd1 O7 89.44(10) . . ?
N4 Cd1 O7 171.78(11) 2_557 . ?
O4 Cd1 O1 83.18(9) 1_545 . ?
N1 Cd1 O1 136.50(10) . . ?
N4 Cd1 O1 90.69(11) 2_557 . ?
O7 Cd1 O1 81.22(10) . . ?
O4 Cd1 O2 135.91(9) 1_545 . ?
N1 Cd1 O2 84.35(10) . . ?
N4 Cd1 O2 88.06(11) 2_557 . ?
O7 Cd1 O2 85.89(10) . . ?
O1 Cd1 O2 52.80(9) . . ?
O4 Cd1 O3 53.30(9) 1_545 1_545 ?
N1 Cd1 O3 86.29(10) . 1_545 ?
N4 Cd1 O3 96.65(11) 2_557 1_545 ?
O7 Cd1 O3 90.21(10) . 1_545 ?
O1 Cd1 O3 135.71(9) . 1_545 ?
O2 Cd1 O3 169.89(9) . 1_545 ?
C20 N1 C19 118.6(3) . . ?
C20 N1 Cd1 120.0(3) . . ?
C19 N1 Cd1 120.3(2) . . ?
C18 N2 C17 127.1(3) . . ?
C18 N2 H1M 128.5 . . ?
C17 N2 H1M 104.3 . . ?
C16 N3 C24 125.5(4) . . ?
C16 N3 H2M 124.4 . . ?
C24 N3 H2M 109.7 . . ?
C2 N4 C1 118.3(4) . . ?
C2 N4 Cd1 123.5(3) . 2_557 ?
C1 N4 Cd1 116.6(3) . 2_557 ?
C4 O1 Cd1 95.7(2) . . ?
C4 O2 Cd1 88.4(2) . . ?
C3 O3 Cd1 85.8(2) . 1_565 ?
C3 O4 Cd1 98.3(2) . 1_565 ?
C9 O5 H3M 109.0 . . ?
Cd1 O7 H1W 132.1 . . ?
Cd1 O7 H2W 117.4 . . ?
H1W O7 H2W 95.0 . . ?
H5W O10 H6W 94.7 . . ?
H3W O11 H4W 93.1 . . ?

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
O3 C3 C5 C11 -26.8(6) . . . . ?
O4 C3 C5 C11 154.2(4) . . . . ?
O3 C3 C5 C6 151.1(4) . . . . ?
O4 C3 C5 C6 -27.9(6) . . . . ?
C11 C5 C6 C12 1.8(6) . . . . ?
C3 C5 C6 C12 -176.2(4) . . . . ?
C12 C7 C8 C11 3.0(6) . . . . ?
C12 C7 C8 C4 -179.0(4) . . . . ?
O1 C4 C8 C7 11.8(6) . . . . ?
O2 C4 C8 C7 -166.2(4) . . . . ?
O1 C4 C8 C11 -170.2(4) . . . . ?
O2 C4 C8 C11 11.8(6) . . . . ?
C6 C5 C11 C8 0.1(6) . . . . ?
C3 C5 C11 C8 178.0(4) . . . . ?
C7 C8 C11 C5 -2.5(6) . . . . ?
C4 C8 C11 C5 179.6(4) . . . . ?
C5 C6 C12 C7 -1.3(6) . . . . ?
C5 C6 C12 C9 -179.2(4) . . . . ?
C8 C7 C12 C6 -1.0(6) . . . . ?
C8 C7 C12 C9 176.9(4) . . . . ?
O6 C9 C12 C6 -13.0(6) . . . . ?
O5 C9 C12 C6 166.7(4) . . . . ?
O6 C9 C12 C7 169.1(4) . . . . ?
O5 C9 C12 C7 -11.2(5) . . . . ?
C28 C10 C14 C25 -176.0(4) . . . . ?
C15 C10 C14 C25 2.9(6) . . . . ?
C28 C10 C14 C18 6.0(6) . . . . ?
C15 C10 C14 C18 -175.1(4) . . . . ?
C28 C10 C15 C13 179.3(4) . . . . ?
C14 C10 C15 C13 0.3(6) . . . . ?
C28 C10 C15 C22 0.9(6) . . . . ?
C14 C10 C15 C22 -178.1(4) . . . . ?
C21 C13 C15 C10 -2.8(6) . . . . ?
C16 C13 C15 C10 172.4(4) . . . . ?
C21 C13 C15 C22 175.5(4) . . . . ?
C16 C13 C15 C22 -9.2(6) . . . . ?
C21 C13 C16 O9 123.0(5) . . . . ?
C15 C13 C16 O9 -52.3(6) . . . . ?
C21 C13 C16 N3 -57.7(6) . . . . ?
C15 C13 C16 N3 127.0(4) . . . . ?
C25 C14 C18 O8 -130.0(5) . . . . ?
C10 C14 C18 O8 48.1(6) . . . . ?
C25 C14 C18 N2 49.5(6) . . . . ?
C10 C14 C18 N2 -132.4(4) . . . . ?
C27 C17 C19 N1 -2.5(6) . . . . ?
N2 C17 C19 N1 177.3(4) . . . . ?
C15 C13 C21 C25 2.2(7) . . . . ?
C16 C13 C21 C25 -173.1(4) . . . . ?
C10 C15 C22 C31 0.8(6) . . . . ?
C13 C15 C22 C31 -177.6(4) . . . . ?
N1 C20 C23 C27 -3.3(7) . . . . ?
N4 C2 C24 C26 0.2(7) . . . . ?
N4 C2 C24 N3 -175.1(4) . . . . ?
C10 C14 C25 C21 -3.6(6) . . . . ?
C18 C14 C25 C21 174.4(4) . . . . ?
C13 C21 C25 C14 1.0(7) . . . . ?
C2 C24 C26 C29 0.6(8) . . . . ?
N3 C24 C26 C29 176.1(5) . . . . ?
C19 C17 C27 C23 -0.2(6) . . . . ?
N2 C17 C27 C23 180.0(4) . . . . ?
C20 C23 C27 C17 2.9(6) . . . . ?
C15 C10 C28 C30 -1.9(6) . . . . ?
C14 C10 C28 C30 177.0(4) . . . . ?
N4 C1 C29 C26 0.2(9) . . . . ?
C24 C26 C29 C1 -0.9(8) . . . . ?
C10 C28 C30 C31 1.2(7) . . . . ?
C15 C22 C31 C30 -1.5(7) . . . . ?
C28 C30 C31 C22 0.5(7) . . . . ?
C23 C20 N1 C19 0.7(6) . . . . ?
C23 C20 N1 Cd1 168.3(3) . . . . ?
C17 C19 N1 C20 2.3(6) . . . . ?
C17 C19 N1 Cd1 -165.3(3) . . . . ?
O4 Cd1 N1 C20 -19.2(4) 1_545 . . . ?
N4 Cd1 N1 C20 -116.1(3) 2_557 . . . ?
O7 Cd1 N1 C20 70.5(3) . . . . ?
O1 Cd1 N1 C20 147.0(3) . . . . ?
O2 Cd1 N1 C20 156.4(3) . . . . ?
O3 Cd1 N1 C20 -19.8(3) 1_545 . . . ?
O4 Cd1 N1 C19 148.2(3) 1_545 . . . ?
N4 Cd1 N1 C19 51.3(3) 2_557 . . . ?
O7 Cd1 N1 C19 -122.1(3) . . . . ?
O1 Cd1 N1 C19 -45.5(4) . . . . ?
O2 Cd1 N1 C19 -36.2(3) . . . . ?
O3 Cd1 N1 C19 147.7(3) 1_545 . . . ?
O8 C18 N2 C17 -1.9(7) . . . . ?
C14 C18 N2 C17 178.6(4) . . . . ?
C27 C17 N2 C18 171.7(4) . . . . ?
C19 C17 N2 C18 -8.1(7) . . . . ?
O9 C16 N3 C24 -4.3(8) . . . . ?
C13 C16 N3 C24 176.4(4) . . . . ?
C26 C24 N3 C16 153.8(5) . . . . ?
C2 C24 N3 C16 -31.0(7) . . . . ?
C24 C2 N4 C1 -0.9(7) . . . . ?
C24 C2 N4 Cd1 164.1(3) . . . 2_557 ?
C29 C1 N4 C2 0.6(7) . . . . ?
C29 C1 N4 Cd1 -165.4(4) . . . 2_557 ?
O2 C4 O1 Cd1 12.8(4) . . . . ?
C8 C4 O1 Cd1 -165.2(3) . . . . ?
O4 Cd1 O1 C4 176.0(3) 1_545 . . . ?
N1 Cd1 O1 C4 4.9(3) . . . . ?
N4 Cd1 O1 C4 -93.9(3) 2_557 . . . ?
O7 Cd1 O1 C4 84.7(3) . . . . ?
O2 Cd1 O1 C4 -6.8(2) . . . . ?
O3 Cd1 O1 C4 165.9(2) 1_545 . . . ?
O1 C4 O2 Cd1 -12.0(4) . . . . ?
C8 C4 O2 Cd1 166.0(3) . . . . ?
O4 Cd1 O2 C4 10.7(3) 1_545 . . . ?
N1 Cd1 O2 C4 -165.3(2) . . . . ?
N4 Cd1 O2 C4 99.0(2) 2_557 . . . ?
O7 Cd1 O2 C4 -75.4(2) . . . . ?
O1 Cd1 O2 C4 6.7(2) . . . . ?
O3 Cd1 O2 C4 -142.9(5) 1_545 . . . ?
O4 C3 O3 Cd1 -2.6(4) . . . 1_565 ?
C5 C3 O3 Cd1 178.5(3) . . . 1_565 ?
O3 C3 O4 Cd1 2.9(5) . . . 1_565 ?
C5 C3 O4 Cd1 -178.1(3) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 995451'
