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

#######################################################################
#
#                 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
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#  data retrieval see:
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#
#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 N6 O9 Zn1.50'
_chemical_formula_weight         709.60

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
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   37.342(7)
_cell_length_b                   8.2819(4)
_cell_length_c                   26.577(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 134.36(3)
_cell_angle_gamma                90.00
_cell_volume                     5877(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3174
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            20047
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5160
_reflns_number_gt                3093
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0478P)²+19.2138P] 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         5160
_refine_ls_number_parameters     421
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.047
_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 0.4167(3) 1.4297(10) -0.2766(5) 0.114(3) Uani 1 1 d . . .
H1 H 0.3918 1.5012 -0.3112 0.136 Uiso 1 1 calc R . .
C2 C 0.4093(4) 1.2982(11) -0.2539(5) 0.114(3) Uani 1 1 d . . .
H2 H 0.3793 1.2656 -0.2686 0.137 Uiso 1 1 calc R . .
C3 C 0.4862(3) 1.3183(8) -0.1991(4) 0.077(2) Uani 1 1 d . . .
H3 H 0.5205 1.2986 -0.1671 0.092 Uiso 1 1 calc R . .
C4 C 0.4651(3) 1.0832(8) -0.1652(4) 0.072(2) Uani 1 1 d . . .
C5 C 0.5104(3) 1.0697(8) -0.0967(4) 0.0654(19) Uani 1 1 d . . .
H5 H 0.5353 1.1470 -0.0768 0.078 Uiso 1 1 calc R . .
C6 C 0.5182(3) 0.9387(7) -0.0582(4) 0.0586(17) Uani 1 1 d . . .
C7 C 0.4810(3) 0.8221(7) -0.0886(4) 0.0630(18) Uani 1 1 d . . .
H7 H 0.4863 0.7343 -0.0622 0.076 Uiso 1 1 calc R . .
C8 C 0.4369(3) 0.8377(7) -0.1572(4) 0.0606(18) Uani 1 1 d . A .
C9 C 0.4284(3) 0.9669(8) -0.1967(4) 0.068(2) Uani 1 1 d . . .
H9 H 0.3984 0.9760 -0.2438 0.082 Uiso 1 1 calc R . .
C10 C 0.5953(3) 1.0522(8) 0.0578(4) 0.074(2) Uani 1 1 d . . .
H10 H 0.5903 1.1610 0.0460 0.089 Uiso 1 1 calc R . .
C11 C 0.6336(3) 0.9895(8) 0.1201(4) 0.078(2) Uani 1 1 d . . .
H11 H 0.6603 1.0482 0.1595 0.093 Uiso 1 1 calc R . .
C12 C 0.5870(3) 0.7928(8) 0.0540(4) 0.070(2) Uani 1 1 d . . .
H12 H 0.5744 0.6891 0.0372 0.084 Uiso 1 1 calc R . .
C13 C 0.3932(3) 0.5953(9) -0.1640(3) 0.082(2) Uani 1 1 d D A .
H13 H 0.4188 0.5629 -0.1174 0.099 Uiso 1 1 calc R . .
C14 C 0.3189(5) 0.6325(19) -0.2604(10) 0.122(6) Uani 0.527(16) 1 d PD A 1
H14 H 0.2843 0.6231 -0.2973 0.147 Uiso 0.527(16) 1 calc PR A 1
C15 C 0.3475(4) 0.761(2) -0.2473(10) 0.122(6) Uani 0.527(16) 1 d PD A 1
H15 H 0.3356 0.8571 -0.2726 0.147 Uiso 0.527(16) 1 calc PR A 1
C14A C 0.3300(7) 0.567(2) -0.2746(6) 0.122(6) Uani 0.473(16) 1 d PD A 2
H14A H 0.3023 0.5227 -0.3179 0.147 Uiso 0.473(16) 1 calc PR A 2
C15A C 0.3588(7) 0.695(2) -0.2625(5) 0.122(6) Uani 0.473(16) 1 d PD A 2
H15A H 0.3536 0.7529 -0.2970 0.147 Uiso 0.473(16) 1 calc PR A 2
C16 C 0.6920(2) 0.5274(7) 0.1224(3) 0.0522(16) Uani 1 1 d . . .
C17 C 0.7129(2) 0.5143(7) 0.0904(3) 0.0491(16) Uani 1 1 d . . .
C18 C 0.6899(2) 0.5993(8) 0.0294(3) 0.0581(17) Uani 1 1 d . . .
C19 C 0.7084(3) 0.5997(10) -0.0003(4) 0.079(2) Uani 1 1 d . . .
H19 H 0.6923 0.6584 -0.0412 0.095 Uiso 1 1 calc R . .
C20 C 0.7510(3) 0.5125(10) 0.0306(5) 0.088(2) Uani 1 1 d . . .
H20 H 0.7634 0.5095 0.0100 0.105 Uiso 1 1 calc R . .
C21 C 0.7755(3) 0.4292(8) 0.0928(4) 0.075(2) Uani 1 1 d . . .
H21 H 0.8046 0.3722 0.1142 0.090 Uiso 1 1 calc R . .
C22 C 0.7571(2) 0.4298(7) 0.1232(3) 0.0497(15) Uani 1 1 d . . .
C23 C 0.7855(3) 0.3398(8) 0.1909(4) 0.071(2) Uani 1 1 d . . .
C24 C 0.6438(2) 0.8418(8) -0.0184(4) 0.0566(17) Uani 1 1 d . . .
C25 C 0.6752(3) 0.9532(13) 0.0345(4) 0.097(3) Uani 1 1 d . . .
H25 H 0.6990 0.9198 0.0812 0.117 Uiso 1 1 calc R . .
C26 C 0.6713(5) 1.1115(14) 0.0184(8) 0.132(5) Uani 1 1 d . . .
H26 H 0.6915 1.1865 0.0546 0.158 Uiso 1 1 calc R . .
C27 C 0.6391(4) 1.1623(11) -0.0484(8) 0.122(4) Uani 1 1 d . . .
H27 H 0.6381 1.2707 -0.0585 0.147 Uiso 1 1 calc R . .
C28 C 0.6077(3) 1.0542(9) -0.1018(5) 0.090(2) Uani 1 1 d . . .
H28 H 0.5850 1.0897 -0.1482 0.107 Uiso 1 1 calc R . .
C29 C 0.6092(2) 0.8904(7) -0.0874(3) 0.0523(16) Uani 1 1 d . . .
C30 C 0.5720(3) 0.7785(9) -0.1479(4) 0.068(2) Uani 1 1 d . . .
N1 N 0.4649(2) 1.4406(6) -0.2419(3) 0.0717(17) Uani 1 1 d . . .
N2 N 0.4547(2) 1.2242(7) -0.2051(3) 0.0787(18) Uani 1 1 d . . .
N3 N 0.6282(2) 0.8238(6) 0.1182(3) 0.0687(16) Uani 1 1 d . . .
N4 N 0.5641(2) 0.9278(6) 0.0139(3) 0.0601(14) Uani 1 1 d . . .
N5 N 0.3969(2) 0.7227(6) -0.1904(3) 0.0670(16) Uani 1 1 d D . .
N6 N 0.3508(2) 0.5201(6) -0.2086(3) 0.0649(15) Uani 1 1 d D . .
O1 O 0.65000(16) 0.4674(5) 0.0902(2) 0.0652(12) Uani 1 1 d . . .
O2 O 0.71815(16) 0.6056(5) 0.1788(2) 0.0662(12) Uani 1 1 d . . .
O3 O 0.7625(2) 0.2604(7) 0.1990(3) 0.0857(16) Uani 1 1 d . . .
O4 O 0.8315(2) 0.3480(6) 0.2360(3) 0.112(2) Uani 1 1 d . . .
O5 O 0.64616(16) 0.6807(6) -0.0020(2) 0.0805(15) Uani 1 1 d . . .
O6 O 0.55311(19) 0.6695(6) -0.1415(3) 0.0884(16) Uani 1 1 d . . .
O7 O 0.5602(3) 0.8032(7) -0.2032(3) 0.124(2) Uani 1 1 d . . .
O8 O 0.56409(18) 0.4557(6) -0.0471(3) 0.0900(16) Uani 1 1 d D . .
H8A H 0.5920 0.4587 -0.0042 0.135 Uiso 1 1 d RD . .
H8B H 0.5613 0.5388 -0.0684 0.135 Uiso 1 1 d RD . .
O9 O 0.4988(3) 1.4034(8) -0.0398(5) 0.176(3) Uani 1 1 d D . .
H9B H 0.4737 1.3524 -0.0760 0.264 Uiso 1 1 d RD . .
H9A H 0.5205 1.4227 -0.0411 0.264 Uiso 1 1 d RD . .
Zn1 Zn 0.5000 1.60873(11) -0.2500 0.0566(3) Uani 1 2 d S . .
Zn2 Zn 0.67818(3) 0.66932(8) 0.19908(4) 0.0622(3) 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 N1 1.334(9) . ?
C1 C2 1.365(10) . ?
C1 H1 0.9300 . ?
C2 N2 1.362(10) . ?
C2 H2 0.9300 . ?
C3 N1 1.299(8) . ?
C3 N2 1.325(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(9) . ?
C4 C9 1.381(9) . ?
C4 N2 1.437(8) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(8) . ?
C6 N4 1.423(8) . ?
C7 C8 1.362(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(8) . ?
C8 N5 1.441(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.321(9) . ?
C10 N4 1.370(8) . ?
C10 H10 0.9300 . ?
C11 N3 1.383(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.293(8) . ?
C12 N4 1.358(8) . ?
C12 H12 0.9300 . ?
C13 N6 1.294(8) . ?
C13 N5 1.327(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(9) . ?
C14 N6 1.373(8) . ?
C14 H14 0.9300 . ?
C15 N5 1.373(9) . ?
C15 H15 0.9300 . ?
C14A C15A 1.373(9) . ?
C14A N6 1.388(9) . ?
C14A H14A 0.9300 . ?
C15A N5 1.391(9) . ?
C15A H15A 0.9300 . ?
C16 O1 1.250(7) . ?
C16 O2 1.255(7) . ?
C16 C17 1.508(8) . ?
C17 C18 1.384(8) . ?
C17 C22 1.400(8) . ?
C18 C19 1.365(9) . ?
C18 O5 1.383(8) . ?
C19 C20 1.380(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.499(10) . ?
C23 O3 1.215(8) . ?
C23 O4 1.231(8) . ?
C24 C29 1.371(8) . ?
C24 C25 1.378(9) . ?
C24 O5 1.387(7) . ?
C25 C26 1.355(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.339(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.501(9) . ?
C30 O7 1.219(8) . ?
C30 O6 1.229(8) . ?
C30 Zn1 2.523(8) 1_545 ?
N1 Zn1 2.024(5) . ?
N3 Zn2 2.033(6) . ?
N6 Zn2 2.020(5) 5_665 ?
O2 Zn2 1.979(4) . ?
O3 Zn2 2.103(5) 4_645 ?
O4 Zn2 2.485(6) 4_645 ?
O6 Zn1 2.122(5) 1_545 ?
O7 Zn1 2.298(7) 1_545 ?
O8 H8A 0.8518 . ?
O8 H8B 0.8498 . ?
O9 H9B 0.8492 . ?
O9 H9A 0.8524 . ?
Zn1 N1 2.024(5) 2_654 ?
Zn1 O6 2.122(5) 1_565 ?
Zn1 O6 2.122(5) 2_664 ?
Zn1 O7 2.298(7) 1_565 ?
Zn1 O7 2.298(7) 2_664 ?
Zn1 C30 2.523(8) 1_565 ?
Zn1 C30 2.523(8) 2_664 ?
Zn2 N6 2.020(5) 5_665 ?
Zn2 O3 2.103(5) 4_655 ?
Zn2 O4 2.485(6) 4_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.9(8) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
N2 C2 C1 106.1(8) . . ?
N2 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N1 C3 N2 113.8(7) . . ?
N1 C3 H3 123.1 . . ?
N2 C3 H3 123.1 . . ?
C5 C4 C9 121.9(6) . . ?
C5 C4 N2 119.5(6) . . ?
C9 C4 N2 118.5(7) . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 N4 118.6(6) . . ?
C7 C6 N4 120.8(6) . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 N5 121.6(6) . . ?
C9 C8 N5 117.4(7) . . ?
C8 C9 C4 118.6(7) . . ?
C8 C9 H9 120.7 . . ?
C4 C9 H9 120.7 . . ?
C11 C10 N4 107.7(6) . . ?
C11 C10 H10 126.2 . . ?
N4 C10 H10 126.2 . . ?
C10 C11 N3 109.9(7) . . ?
C10 C11 H11 125.0 . . ?
N3 C11 H11 125.0 . . ?
N3 C12 N4 112.8(6) . . ?
N3 C12 H12 123.6 . . ?
N4 C12 H12 123.6 . . ?
N6 C13 N5 114.3(6) . . ?
N6 C13 H13 122.9 . . ?
N5 C13 H13 122.9 . . ?
C15 C14 N6 107.2(9) . . ?
C15 C14 H14 126.4 . . ?
N6 C14 H14 126.4 . . ?
C14 C15 N5 108.0(8) . . ?
C14 C15 H15 126.0 . . ?
N5 C15 H15 126.0 . . ?
C15A C14A N6 105.3(10) . . ?
C15A C14A H14A 127.3 . . ?
N6 C14A H14A 127.3 . . ?
C14A C15A N5 109.4(9) . . ?
C14A C15A H15A 125.3 . . ?
N5 C15A H15A 125.3 . . ?
O1 C16 O2 125.4(6) . . ?
O1 C16 C17 118.8(6) . . ?
O2 C16 C17 115.7(6) . . ?
C18 C17 C22 118.7(6) . . ?
C18 C17 C16 118.8(6) . . ?
C22 C17 C16 122.3(5) . . ?
C19 C18 O5 120.7(6) . . ?
C19 C18 C17 121.9(7) . . ?
O5 C18 C17 117.4(6) . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 C23 118.4(7) . . ?
C17 C22 C23 122.2(6) . . ?
O3 C23 O4 122.4(8) . . ?
O3 C23 C22 119.1(7) . . ?
O4 C23 C22 118.5(8) . . ?
C29 C24 C25 120.1(7) . . ?
C29 C24 O5 119.8(5) . . ?
C25 C24 O5 120.1(7) . . ?
C26 C25 C24 120.0(9) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 121.4(10) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 119.6(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.7(8) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 118.1(6) . . ?
C24 C29 C30 123.5(6) . . ?
C28 C29 C30 118.4(7) . . ?
O7 C30 O6 122.0(8) . . ?
O7 C30 C29 118.2(8) . . ?
O6 C30 C29 119.7(7) . . ?
O7 C30 Zn1 65.3(5) . 1_545 ?
O6 C30 Zn1 57.0(4) . 1_545 ?
C29 C30 Zn1 171.4(5) . 1_545 ?
C3 N1 C1 104.9(6) . . ?
C3 N1 Zn1 125.7(5) . . ?
C1 N1 Zn1 129.3(5) . . ?
C3 N2 C2 105.1(6) . . ?
C3 N2 C4 129.0(7) . . ?
C2 N2 C4 125.6(7) . . ?
C12 N3 C11 104.7(6) . . ?
C12 N3 Zn2 129.5(5) . . ?
C11 N3 Zn2 125.7(6) . . ?
C12 N4 C10 104.8(6) . . ?
C12 N4 C6 127.9(6) . . ?
C10 N4 C6 127.3(6) . . ?
C13 N5 C15 102.1(7) . . ?
C13 N5 C15A 102.2(7) . . ?
C15 N5 C15A 39.6(11) . . ?
C13 N5 C8 130.4(6) . . ?
C15 N5 C8 122.8(7) . . ?
C15A N5 C8 125.4(8) . . ?
C13 N6 C14 103.9(7) . . ?
C13 N6 C14A 105.6(7) . . ?
C14 N6 C14A 38.3(11) . . ?
C13 N6 Zn2 132.7(5) . 5_665 ?
C14 N6 Zn2 119.1(7) . 5_665 ?
C14A N6 Zn2 120.1(7) . 5_665 ?
C16 O2 Zn2 110.9(4) . . ?
C23 O3 Zn2 100.6(5) . 4_645 ?
C23 O4 Zn2 82.0(5) . 4_645 ?
C18 O5 C24 116.6(5) . . ?
C30 O6 Zn1 93.9(5) . 1_545 ?
C30 O7 Zn1 85.9(5) . 1_545 ?
H8A O8 H8B 109.4 . . ?
H9B O9 H9A 111.9 . . ?
N1 Zn1 N1 93.0(4) 2_654 . ?
N1 Zn1 O6 104.4(2) 2_654 1_565 ?
N1 Zn1 O6 94.5(2) . 1_565 ?
N1 Zn1 O6 94.5(2) 2_654 2_664 ?
N1 Zn1 O6 104.4(2) . 2_664 ?
O6 Zn1 O6 152.6(3) 1_565 2_664 ?
N1 Zn1 O7 94.5(2) 2_654 1_565 ?
N1 Zn1 O7 152.3(2) . 1_565 ?
O6 Zn1 O7 57.81(19) 1_565 1_565 ?
O6 Zn1 O7 101.6(2) 2_664 1_565 ?
N1 Zn1 O7 152.3(2) 2_654 2_664 ?
N1 Zn1 O7 94.5(2) . 2_664 ?
O6 Zn1 O7 101.6(2) 1_565 2_664 ?
O6 Zn1 O7 57.81(19) 2_664 2_664 ?
O7 Zn1 O7 91.0(3) 1_565 2_664 ?
N1 Zn1 C30 102.4(2) 2_654 1_565 ?
N1 Zn1 C30 123.5(3) . 1_565 ?
O6 Zn1 C30 29.1(2) 1_565 1_565 ?
O6 Zn1 C30 127.6(3) 2_664 1_565 ?
O7 Zn1 C30 28.8(2) 1_565 1_565 ?
O7 Zn1 C30 95.5(2) 2_664 1_565 ?
N1 Zn1 C30 123.5(3) 2_654 2_664 ?
N1 Zn1 C30 102.4(2) . 2_664 ?
O6 Zn1 C30 127.6(3) 1_565 2_664 ?
O6 Zn1 C30 29.1(2) 2_664 2_664 ?
O7 Zn1 C30 95.5(2) 1_565 2_664 ?
O7 Zn1 C30 28.8(2) 2_664 2_664 ?
C30 Zn1 C30 112.3(3) 1_565 2_664 ?
O2 Zn2 N6 113.5(2) . 5_665 ?
O2 Zn2 N3 100.9(2) . . ?
N6 Zn2 N3 116.4(2) 5_665 . ?
O2 Zn2 O3 97.5(2) . 4_655 ?
N6 Zn2 O3 106.9(2) 5_665 4_655 ?
N3 Zn2 O3 119.9(2) . 4_655 ?
O2 Zn2 O4 148.36(19) . 4_655 ?
N6 Zn2 O4 91.4(2) 5_665 4_655 ?
N3 Zn2 O4 83.6(2) . 4_655 ?
O3 Zn2 O4 54.9(2) 4_655 4_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 983513'
#######################################################################
#
#                 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 H27 Cd1.50 N6 O11'
_chemical_formula_weight         816.18

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

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

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

_cell_length_a                   38.1051(19)
_cell_length_b                   8.0262(2)
_cell_length_c                   26.1036(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.755(8)
_cell_angle_gamma                90.00
_cell_volume                     6047.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5335
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19196
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5335
_reflns_number_gt                4048
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+45.7768P] 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         5335
_refine_ls_number_parameters     438
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.112
_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 0.42892(18) -0.1166(7) 0.8725(3) 0.0199(12) Uani 1 1 d . . .
H1 H 0.4309 -0.2305 0.8805 0.024 Uiso 1 1 calc R . .
C2 C 0.40038(17) 0.1267(7) 0.8326(3) 0.0205(12) Uani 1 1 d . . .
H2 H 0.3797 0.2145 0.8087 0.025 Uiso 1 1 calc R . .
C3 C 0.46525(18) -0.0158(7) 0.8987(3) 0.0174(12) Uani 1 1 d . . .
H3 H 0.4964 -0.0455 0.9283 0.021 Uiso 1 1 calc R . .
C4 C 0.48483(18) 0.5548(7) 0.8620(3) 0.0170(12) Uani 1 1 d . . .
C5 C 0.52768(18) 0.5721(7) 0.9268(3) 0.0164(12) Uani 1 1 d . . .
H5 H 0.5455 0.6675 0.9392 0.020 Uiso 1 1 calc R . .
C6 C 0.54302(18) 0.4428(7) 0.9723(3) 0.0176(12) Uani 1 1 d . . .
C7 C 0.51590(18) 0.3026(7) 0.9553(3) 0.0181(13) Uani 1 1 d . . .
H7 H 0.5259 0.2194 0.9870 0.022 Uiso 1 1 calc R . .
C8 C 0.47346(18) 0.2892(7) 0.8897(3) 0.0187(13) Uani 1 1 d . . .
C9 C 0.45737(18) 0.4142(7) 0.8421(3) 0.0201(13) Uani 1 1 d . . .
H9 H 0.4291 0.4040 0.7984 0.024 Uiso 1 1 calc R . .
C10 C 0.61098(19) 0.5844(7) 1.0813(3) 0.0235(14) Uani 1 1 d . . .
H10 H 0.6027 0.6960 1.0709 0.028 Uiso 1 1 calc R . .
C11 C 0.6489(2) 0.5212(7) 1.1409(3) 0.0258(14) Uani 1 1 d . . .
H11 H 0.6713 0.5838 1.1791 0.031 Uiso 1 1 calc R . .
C12 C 0.61243(18) 0.3118(7) 1.0745(3) 0.0180(12) Uani 1 1 d . . .
H12 H 0.6046 0.2042 1.0570 0.022 Uiso 1 1 calc R . .
N4 N 0.46873(16) 0.9189(6) 0.7691(2) 0.0219(11) Uani 1 1 d . . .
C14 C 0.49460(19) 0.8104(7) 0.8184(3) 0.0195(13) Uani 1 1 d . . .
H14 H 0.5266 0.8178 0.8521 0.023 Uiso 1 1 calc R . .
C15 C 0.42283(18) 0.7211(7) 0.7583(3) 0.0213(13) Uani 1 1 d . . .
H15 H 0.3969 0.6591 0.7426 0.026 Uiso 1 1 calc R . .
C16 C 0.29643(19) -0.0295(7) 0.8700(3) 0.0228(14) Uani 1 1 d . . .
C17 C 0.28218(18) -0.0152(7) 0.9115(3) 0.0191(13) Uani 1 1 d . . .
C18 C 0.30809(19) -0.0927(7) 0.9742(3) 0.0215(13) Uani 1 1 d . . .
C19 C 0.2948(2) -0.0892(8) 1.0128(3) 0.0335(16) Uani 1 1 d . . .
H19 H 0.3127 -0.1427 1.0545 0.040 Uiso 1 1 calc R . .
C20 C 0.2549(2) -0.0053(9) 0.9886(4) 0.0417(18) Uani 1 1 d . . .
H20 H 0.2457 -0.0012 1.0140 0.050 Uiso 1 1 calc R . .
C21 C 0.2288(2) 0.0721(8) 0.9265(4) 0.0368(17) Uani 1 1 d . . .
H21 H 0.2019 0.1284 0.9102 0.044 Uiso 1 1 calc R . .
C22 C 0.24168(19) 0.0680(8) 0.8878(3) 0.0282(15) Uani 1 1 d . . .
C23 C 0.2146(2) 0.1684(10) 0.8220(3) 0.042(2) Uani 1 1 d . . .
C24 C 0.35376(18) -0.3360(7) 1.0162(3) 0.0201(13) Uani 1 1 d . . .
C25 C 0.3231(2) -0.4480(8) 0.9659(3) 0.0268(15) Uani 1 1 d . . .
H25 H 0.2994 -0.4104 0.9221 0.032 Uiso 1 1 calc R . .
C26 C 0.3274(2) -0.6154(9) 0.9802(3) 0.0354(16) Uani 1 1 d . . .
H26 H 0.3072 -0.6911 0.9458 0.042 Uiso 1 1 calc R . .
C27 C 0.3615(2) -0.6712(8) 1.0452(4) 0.0330(16) Uani 1 1 d . . .
H27 H 0.3643 -0.7844 1.0548 0.040 Uiso 1 1 calc R . .
C28 C 0.3918(2) -0.5590(7) 1.0963(3) 0.0267(14) Uani 1 1 d . . .
H28 H 0.4140 -0.5968 1.1405 0.032 Uiso 1 1 calc R . .
C29 C 0.38921(18) -0.3885(7) 1.0822(3) 0.0212(13) Uani 1 1 d . . .
C30 C 0.42567(19) -0.2753(8) 1.1379(3) 0.0246(14) Uani 1 1 d . . .
N1 N 0.38773(15) -0.0255(6) 0.8314(2) 0.0201(11) Uani 1 1 d . . .
N2 N 0.44693(14) 0.1423(6) 0.8727(2) 0.0183(10) Uani 1 1 d . . .
N3 N 0.46848(15) 0.6863(5) 0.8138(2) 0.0172(10) Uani 1 1 d . . .
C13 C 0.42365(19) 0.8633(8) 0.7317(3) 0.0249(14) Uani 1 1 d . . .
H13 H 0.3976 0.9164 0.6937 0.030 Uiso 1 1 calc R . .
N5 N 0.58707(15) 0.4486(6) 1.0388(2) 0.0188(11) Uani 1 1 d . . .
N6 N 0.64932(15) 0.3488(6) 1.1366(2) 0.0225(11) Uani 1 1 d . . .
O1 O 0.26851(13) -0.1049(5) 0.81341(19) 0.0296(10) Uani 1 1 d . . .
O2 O 0.33469(12) 0.0258(5) 0.89146(19) 0.0228(9) Uani 1 1 d . . .
O3 O 0.23518(18) 0.2422(7) 0.8083(2) 0.0635(19) Uani 1 1 d . . .
O4 O 0.1722(2) 0.1691(12) 0.7868(3) 0.111(3) Uani 1 1 d U . .
O5 O 0.34996(12) -0.1679(5) 1.0002(2) 0.0262(10) Uani 1 1 d . . .
O6 O 0.44195(14) -0.1581(6) 1.1283(2) 0.0341(11) Uani 1 1 d . . .
O7 O 0.44038(17) -0.3078(6) 1.1969(2) 0.0443(13) Uani 1 1 d . . .
O8 O 0.29116(16) 0.1344(6) 0.7308(3) 0.072(2) Uani 1 1 d D . .
H8B H 0.2685 0.1790 0.7259 0.108 Uiso 1 1 d RD . .
H8A H 0.3027 0.2009 0.7202 0.108 Uiso 1 1 d RD . .
Cd1 Cd 0.315747(13) -0.12195(6) 0.78765(2) 0.02374(14) Uani 1 1 d . . .
Cd2 Cd 0.5000 -0.12046(8) 1.2500 0.02337(16) Uani 1 2 d S . .
O9 O 0.57731(13) -0.0501(5) 0.97774(19) 0.0251(10) Uani 1 1 d D . .
H9A H 0.5766 0.0130 0.9510 0.038 Uiso 1 1 d RD . .
H9B H 0.6044 -0.0509 1.0162 0.038 Uiso 1 1 d RD . .
O10 O 0.36023(19) 0.3115(7) 0.6883(3) 0.0737(19) Uani 1 1 d D . .
H10A H 0.3814 0.3850 0.7097 0.111 Uiso 1 1 d RD . .
H10B H 0.3373 0.3411 0.6846 0.111 Uiso 1 1 d RD . .
O11 O 0.3084(4) 0.0392(13) 0.6487(4) 0.160(4) Uani 1 1 d D . .
H11A H 0.2956 0.0546 0.6655 0.240 Uiso 1 1 d RD . .
H11B H 0.3318 0.1030 0.6693 0.240 Uiso 1 1 d RD . .


_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 C3 1.342(7) . ?
C1 N1 1.396(7) . ?
C1 H1 0.9300 . ?
C2 N1 1.306(7) . ?
C2 N2 1.354(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.392(7) . ?
C3 H3 0.9300 . ?
C4 C9 1.389(7) . ?
C4 C5 1.393(7) . ?
C4 N3 1.435(7) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C6 N5 1.424(7) . ?
C7 C8 1.394(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(8) . ?
C8 N2 1.422(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(8) . ?
C10 N5 1.388(7) . ?
C10 H10 0.9300 . ?
C11 N6 1.389(7) . ?
C11 H11 0.9300 . ?
C12 N6 1.310(7) . ?
C12 N5 1.354(7) . ?
C12 H12 0.9300 . ?
N4 C14 1.315(7) . ?
N4 C13 1.384(7) . ?
N4 Cd2 2.249(5) 5_667 ?
C14 N3 1.357(7) . ?
C14 H14 0.9300 . ?
C15 C13 1.346(8) . ?
C15 N3 1.383(7) . ?
C15 H15 0.9300 . ?
C16 O2 1.252(7) . ?
C16 O1 1.275(7) . ?
C16 C17 1.500(8) . ?
C17 C18 1.389(8) . ?
C17 C22 1.402(8) . ?
C18 C19 1.393(9) . ?
C18 O5 1.398(7) . ?
C19 C20 1.384(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.533(10) . ?
C23 O3 1.208(9) . ?
C23 O4 1.231(8) . ?
C24 C25 1.377(8) . ?
C24 C29 1.389(8) . ?
C24 O5 1.391(7) . ?
C25 C26 1.376(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.494(8) . ?
C30 O6 1.239(7) . ?
C30 O7 1.276(7) . ?
C30 Cd2 2.703(6) . ?
N1 Cd1 2.310(4) . ?
C13 H13 0.9300 . ?
N6 Cd1 2.358(5) 5_657 ?
O1 Cd1 2.300(4) . ?
O2 Cd1 2.592(4) . ?
O3 Cd1 2.210(4) 4_556 ?
O6 Cd2 2.429(4) . ?
O7 Cd2 2.287(5) . ?
O8 Cd1 2.344(5) . ?
O8 H8B 0.8643 . ?
O8 H8A 0.8440 . ?
Cd1 O3 2.210(5) 4_546 ?
Cd1 N6 2.358(5) 5_657 ?
Cd2 N4 2.249(5) 5_667 ?
Cd2 N4 2.249(5) 6_566 ?
Cd2 O7 2.287(5) 2_657 ?
Cd2 O6 2.429(4) 2_657 ?
Cd2 C30 2.703(6) 2_657 ?
O9 H9A 0.8470 . ?
O9 H9B 0.8480 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8477 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8501 . ?

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
C3 C1 N1 110.1(5) . . ?
C3 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
N1 C2 N2 112.4(5) . . ?
N1 C2 H2 123.8 . . ?
N2 C2 H2 123.8 . . ?
C1 C3 N2 106.2(5) . . ?
C1 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C4 C5 122.2(5) . . ?
C9 C4 N3 118.7(5) . . ?
C5 C4 N3 119.1(5) . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 N5 121.4(5) . . ?
C7 C6 N5 117.1(5) . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 121.5(5) . . ?
C9 C8 N2 120.7(5) . . ?
C7 C8 N2 117.8(5) . . ?
C4 C9 C8 117.9(5) . . ?
C4 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 N5 106.0(5) . . ?
C11 C10 H10 127.0 . . ?
N5 C10 H10 127.0 . . ?
C10 C11 N6 109.9(5) . . ?
C10 C11 H11 125.1 . . ?
N6 C11 H11 125.1 . . ?
N6 C12 N5 112.0(5) . . ?
N6 C12 H12 124.0 . . ?
N5 C12 H12 124.0 . . ?
C14 N4 C13 105.6(5) . . ?
C14 N4 Cd2 121.7(4) . 5_667 ?
C13 N4 Cd2 132.0(4) . 5_667 ?
N4 C14 N3 111.2(5) . . ?
N4 C14 H14 124.4 . . ?
N3 C14 H14 124.4 . . ?
C13 C15 N3 105.9(5) . . ?
C13 C15 H15 127.0 . . ?
N3 C15 H15 127.0 . . ?
O2 C16 O1 122.3(6) . . ?
O2 C16 C17 120.9(5) . . ?
O1 C16 C17 116.8(5) . . ?
C18 C17 C22 117.7(6) . . ?
C18 C17 C16 120.2(5) . . ?
C22 C17 C16 122.1(5) . . ?
C17 C18 C19 122.0(5) . . ?
C17 C18 O5 118.3(5) . . ?
C19 C18 O5 119.6(5) . . ?
C20 C19 C18 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.5(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 120.2(6) . . ?
C21 C22 C23 120.4(6) . . ?
C17 C22 C23 119.1(6) . . ?
O3 C23 O4 124.5(8) . . ?
O3 C23 C22 119.8(6) . . ?
O4 C23 C22 115.7(8) . . ?
C25 C24 C29 121.1(5) . . ?
C25 C24 O5 119.3(5) . . ?
C29 C24 O5 119.5(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 117.8(5) . . ?
C24 C29 C30 123.7(5) . . ?
C28 C29 C30 118.4(5) . . ?
O6 C30 O7 121.1(6) . . ?
O6 C30 C29 122.3(6) . . ?
O7 C30 C29 116.6(6) . . ?
O6 C30 Cd2 63.9(3) . . ?
O7 C30 Cd2 57.5(3) . . ?
C29 C30 Cd2 169.9(4) . . ?
C2 N1 C1 105.0(5) . . ?
C2 N1 Cd1 128.7(4) . . ?
C1 N1 Cd1 125.5(4) . . ?
C2 N2 C3 106.2(4) . . ?
C2 N2 C8 128.6(5) . . ?
C3 N2 C8 125.1(4) . . ?
C14 N3 C15 107.1(5) . . ?
C14 N3 C4 126.0(4) . . ?
C15 N3 C4 126.6(5) . . ?
C15 C13 N4 110.3(5) . . ?
C15 C13 H13 124.9 . . ?
N4 C13 H13 124.9 . . ?
C12 N5 C10 106.6(4) . . ?
C12 N5 C6 123.8(5) . . ?
C10 N5 C6 129.5(5) . . ?
C12 N6 C11 105.4(5) . . ?
C12 N6 Cd1 115.1(4) . 5_657 ?
C11 N6 Cd1 137.0(4) . 5_657 ?
C16 O1 Cd1 98.4(4) . . ?
C16 O2 Cd1 85.5(3) . . ?
C23 O3 Cd1 108.5(5) . 4_556 ?
C24 O5 C18 115.3(4) . . ?
C30 O6 Cd2 88.8(4) . . ?
C30 O7 Cd2 94.4(4) . . ?
Cd1 O8 H8B 113.9 . . ?
Cd1 O8 H8A 133.2 . . ?
H8B O8 H8A 111.9 . . ?
O3 Cd1 O1 94.9(2) 4_546 . ?
O3 Cd1 N1 127.3(2) 4_546 . ?
O1 Cd1 N1 137.65(15) . . ?
O3 Cd1 O8 91.4(2) 4_546 . ?
O1 Cd1 O8 93.84(19) . . ?
N1 Cd1 O8 82.75(17) . . ?
O3 Cd1 N6 99.59(18) 4_546 5_657 ?
O1 Cd1 N6 85.53(16) . 5_657 ?
N1 Cd1 N6 90.35(16) . 5_657 ?
O8 Cd1 N6 169.06(18) . 5_657 ?
O3 Cd1 O2 148.2(2) 4_546 . ?
O1 Cd1 O2 53.42(12) . . ?
N1 Cd1 O2 84.26(14) . . ?
O8 Cd1 O2 89.05(18) . . ?
N6 Cd1 O2 81.79(14) 5_657 . ?
N4 Cd2 N4 88.0(2) 5_667 6_566 ?
N4 Cd2 O7 143.01(16) 5_667 . ?
N4 Cd2 O7 98.44(18) 6_566 . ?
N4 Cd2 O7 98.44(18) 5_667 2_657 ?
N4 Cd2 O7 143.01(16) 6_566 2_657 ?
O7 Cd2 O7 97.8(3) . 2_657 ?
N4 Cd2 O6 102.56(16) 5_667 2_657 ?
N4 Cd2 O6 87.79(16) 6_566 2_657 ?
O7 Cd2 O6 114.00(16) . 2_657 ?
O7 Cd2 O6 55.23(15) 2_657 2_657 ?
N4 Cd2 O6 87.79(16) 5_667 . ?
N4 Cd2 O6 102.56(16) 6_566 . ?
O7 Cd2 O6 55.23(15) . . ?
O7 Cd2 O6 114.00(16) 2_657 . ?
O6 Cd2 O6 165.7(2) 2_657 . ?
N4 Cd2 C30 115.01(18) 5_667 . ?
N4 Cd2 C30 103.78(17) 6_566 . ?
O7 Cd2 C30 28.08(17) . . ?
O7 Cd2 C30 106.14(17) 2_657 . ?
O6 Cd2 C30 140.76(19) 2_657 . ?
O6 Cd2 C30 27.27(16) . . ?
N4 Cd2 C30 103.78(17) 5_667 2_657 ?
N4 Cd2 C30 115.01(18) 6_566 2_657 ?
O7 Cd2 C30 106.14(17) . 2_657 ?
O7 Cd2 C30 28.08(17) 2_657 2_657 ?
O6 Cd2 C30 27.27(16) 2_657 2_657 ?
O6 Cd2 C30 140.77(18) . 2_657 ?
C30 Cd2 C30 125.3(3) . 2_657 ?
H9A O9 H9B 109.9 . . ?
H10A O10 H10B 110.2 . . ?
H11A O11 H11B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 983514'
#######################################################################
#
#                 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            'C30 H19 N6 O7.50 Zn1.50'
_chemical_formula_weight         681.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac '

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

_cell_length_a                   10.1513(15)
_cell_length_b                   32.003(6)
_cell_length_c                   18.417(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5983.3(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    649
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22109
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5244
_reflns_number_gt                2377
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1665P)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         5244
_refine_ls_number_parameters     407
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.3063
_refine_ls_wR_factor_gt          0.2535
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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 -0.1552(11) -0.0859(5) 0.3146(6) 0.077(4) Uani 1 1 d . . .
C2 C 0.1014(11) -0.0336(4) 0.3166(6) 0.062(3) Uani 1 1 d . . .
C3 C -0.0216(10) -0.1022(3) 0.3313(5) 0.059(3) Uani 1 1 d . . .
C4 C 0.0943(9) -0.0798(3) 0.3311(5) 0.047(2) Uani 1 1 d . . .
C5 C 0.2102(9) -0.0999(3) 0.3446(5) 0.055(3) Uani 1 1 d . . .
H5 H 0.2878 -0.0845 0.3435 0.066 Uiso 1 1 calc R . .
C6 C 0.2173(11) -0.1410(4) 0.3594(6) 0.065(3) Uani 1 1 d . . .
C7 C 0.1042(14) -0.1630(4) 0.3628(6) 0.081(4) Uani 1 1 d . . .
H7 H 0.1081 -0.1913 0.3744 0.097 Uiso 1 1 calc R . .
C8 C -0.0145(13) -0.1455(4) 0.3499(6) 0.079(3) Uani 1 1 d . . .
H8 H -0.0909 -0.1614 0.3532 0.094 Uiso 1 1 calc R . .
C9 C 0.3638(11) -0.1871(4) 0.4236(7) 0.075(3) Uani 1 1 d . . .
C10 C 0.3016(13) -0.1837(4) 0.4899(7) 0.083(3) Uani 1 1 d . . .
H10 H 0.2329 -0.1649 0.4962 0.099 Uiso 1 1 calc R . .
C11 C 0.3417(15) -0.2083(4) 0.5459(7) 0.084(4) Uani 1 1 d . . .
H11 H 0.2962 -0.2072 0.5897 0.101 Uiso 1 1 calc R . .
C12 C 0.4422(17) -0.2334(4) 0.5399(8) 0.099(4) Uani 1 1 d . . .
H12 H 0.4701 -0.2489 0.5798 0.118 Uiso 1 1 calc R . .
C13 C 0.5103(15) -0.2373(5) 0.4712(10) 0.118(5) Uani 1 1 d . . .
H13 H 0.5825 -0.2549 0.4654 0.142 Uiso 1 1 calc R . .
C14 C 0.4629(14) -0.2137(4) 0.4155(9) 0.110(5) Uani 1 1 d . . .
C15 C 0.5324(16) -0.2238(4) 0.3384(10) 0.090(4) Uani 1 1 d . . .
C16 C -0.5365(10) 0.0615(3) 0.5822(5) 0.058(3) Uani 1 1 d . . .
H16 H -0.5927 0.0844 0.5803 0.070 Uiso 1 1 calc R . .
C17 C -0.4345(10) 0.0046(3) 0.6184(5) 0.055(3) Uani 1 1 d . . .
H17 H -0.4103 -0.0186 0.6459 0.066 Uiso 1 1 calc R . .
C18 C -0.3770(11) 0.0179(3) 0.5557(6) 0.064(3) Uani 1 1 d . . .
H18 H -0.3059 0.0052 0.5327 0.076 Uiso 1 1 calc R . .
C19 C -0.4155(11) 0.0771(3) 0.4693(5) 0.059(3) Uani 1 1 d . . .
C20 C -0.2952(9) 0.0761(3) 0.4350(5) 0.053(3) Uani 1 1 d . . .
H20 H -0.2267 0.0598 0.4530 0.064 Uiso 1 1 calc R . .
C21 C -0.2788(9) 0.0997(3) 0.3740(5) 0.052(2) Uani 1 1 d . . .
C22 C -0.3804(9) 0.1253(3) 0.3454(5) 0.054(3) Uani 1 1 d . . .
H22 H -0.3681 0.1407 0.3030 0.065 Uiso 1 1 calc R . .
C23 C -0.4952(9) 0.1265(3) 0.3816(5) 0.055(2) Uani 1 1 d . . .
C24 C -0.5193(9) 0.1024(3) 0.4432(5) 0.058(3) Uani 1 1 d . . .
H24 H -0.6008 0.1030 0.4662 0.069 Uiso 1 1 calc R . .
C25 C -0.0816(9) 0.0670(3) 0.3226(5) 0.055(3) Uani 1 1 d . . .
H25 H -0.0988 0.0405 0.3413 0.066 Uiso 1 1 calc R . .
C26 C 0.0100(10) 0.1177(3) 0.2668(5) 0.062(3) Uani 1 1 d . . .
H26 H 0.0682 0.1334 0.2389 0.074 Uiso 1 1 calc R . .
C27 C -0.0994(11) 0.1320(3) 0.2990(6) 0.066(3) Uani 1 1 d . . .
H27 H -0.1305 0.1593 0.2979 0.080 Uiso 1 1 calc R . .
C28 C -0.5871(10) 0.1856(4) 0.3115(6) 0.071(3) Uani 1 1 d D . .
H28 H -0.5080 0.1931 0.2895 0.085 Uiso 1 1 calc R . .
C29 C -0.7811(11) 0.1838(4) 0.3407(9) 0.102(5) Uani 1 1 d D . .
H29 H -0.8704 0.1903 0.3428 0.122 Uiso 1 1 calc R . .
C30 C -0.7282(11) 0.1535(4) 0.3765(9) 0.111(6) Uani 1 1 d D . .
H30 H -0.7694 0.1353 0.4086 0.134 Uiso 1 1 calc R . .
O1 O -0.1675(7) -0.0526(3) 0.2790(4) 0.080(2) Uani 1 1 d . . .
O2 O -0.2513(8) -0.1047(3) 0.3348(5) 0.103(3) Uani 1 1 d . . .
O3 O 0.1431(7) -0.0218(2) 0.2569(5) 0.077(2) Uani 1 1 d . . .
O4 O 0.0649(9) -0.0106(2) 0.3668(5) 0.093(3) Uani 1 1 d . . .
O5 O 0.3405(9) -0.1598(3) 0.3684(5) 0.108(3) Uani 1 1 d . . .
O6 O 0.473(2) -0.2273(4) 0.2810(7) 0.189(7) Uani 1 1 d . . .
O7 O 0.6449(15) -0.2291(5) 0.3417(8) 0.169(5) Uani 1 1 d . . .
O8 O 0.2500 -0.2500 0.2229(11) 0.303(17) Uani 1 2 d S . .
Zn1 Zn 0.14365(10) 0.03703(3) 0.22826(6) 0.0480(4) Uani 1 1 d . . .
Zn2 Zn -0.7500 0.2500 0.23221(11) 0.0763(7) Uani 1 2 d S . .
N1 N 0.0212(8) 0.0759(2) 0.2820(4) 0.055(2) Uani 1 1 d . . .
N2 N -0.1566(7) 0.0992(3) 0.3336(4) 0.054(2) Uani 1 1 d . . .
N3 N -0.6956(9) 0.2047(3) 0.3007(5) 0.062(2) Uani 1 1 d . . .
N4 N -0.5995(8) 0.1541(3) 0.3571(5) 0.060(2) Uani 1 1 d . . .
N5 N -0.4409(7) 0.0526(2) 0.5327(4) 0.052(2) Uani 1 1 d . . .
N6 N -0.5370(8) 0.0325(3) 0.6333(4) 0.058(2) 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 O2 1.205(12) . ?
C1 O1 1.257(13) . ?
C1 C3 1.486(15) . ?
C2 O3 1.236(13) . ?
C2 O4 1.240(12) . ?
C2 C4 1.505(14) . ?
C3 C4 1.378(12) . ?
C3 C8 1.427(14) . ?
C4 C5 1.364(12) . ?
C5 C6 1.345(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.349(15) . ?
C6 O5 1.398(12) . ?
C7 C8 1.350(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.325(16) . ?
C9 O5 1.362(12) . ?
C9 C10 1.379(16) . ?
C10 C11 1.359(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.303(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.45(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.62(2) . ?
C15 O7 1.156(15) . ?
C15 O6 1.222(18) . ?
C16 N6 1.322(11) . ?
C16 N5 1.362(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(13) . ?
C17 N6 1.399(12) . ?
C17 H17 0.9300 . ?
C18 N5 1.355(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(13) . ?
C19 C24 1.414(13) . ?
C19 N5 1.429(12) . ?
C20 C21 1.365(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.419(12) . ?
C21 N2 1.447(11) . ?
C22 C23 1.344(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(13) . ?
C23 N4 1.450(12) . ?
C24 H24 0.9300 . ?
C25 N2 1.298(11) . ?
C25 N1 1.315(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.340(13) . ?
C26 N1 1.373(11) . ?
C26 H26 0.9300 . ?
C27 N2 1.357(12) . ?
C27 H27 0.9300 . ?
C28 N3 1.275(12) . ?
C28 N4 1.319(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.289(15) . ?
C29 N3 1.321(14) . ?
C29 H29 0.9300 . ?
C30 N4 1.355(12) . ?
C30 H30 0.9300 . ?
O1 Zn1 1.985(7) 3_455 ?
O3 Zn1 1.957(8) . ?
O7 Zn2 1.854(14) 3_655 ?
Zn1 O1 1.985(7) 3 ?
Zn1 N1 2.018(8) . ?
Zn1 N6 2.061(8) 7 ?
Zn2 O7 1.854(14) 3_355 ?
Zn2 O7 1.854(14) 4 ?
Zn2 N3 1.999(9) . ?
Zn2 N3 1.999(9) 2_355 ?
N6 Zn1 2.061(8) 7_556 ?

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
O2 C1 O1 120.3(12) . . ?
O2 C1 C3 119.9(12) . . ?
O1 C1 C3 119.8(10) . . ?
O3 C2 O4 125.8(11) . . ?
O3 C2 C4 118.2(10) . . ?
O4 C2 C4 115.9(10) . . ?
C4 C3 C8 117.6(9) . . ?
C4 C3 C1 126.5(10) . . ?
C8 C3 C1 116.0(10) . . ?
C5 C4 C3 119.4(9) . . ?
C5 C4 C2 117.0(9) . . ?
C3 C4 C2 123.6(8) . . ?
C6 C5 C4 122.9(10) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 118.4(10) . . ?
C5 C6 O5 119.5(10) . . ?
C7 C6 O5 122.0(11) . . ?
C6 C7 C8 122.2(12) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C3 119.4(11) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
C14 C9 O5 117.4(12) . . ?
C14 C9 C10 119.8(12) . . ?
O5 C9 C10 122.1(11) . . ?
C11 C10 C9 119.3(12) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 121.8(14) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.0(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 116.2(15) . . ?
C14 C13 H13 121.9 . . ?
C12 C13 H13 121.9 . . ?
C9 C14 C13 122.7(15) . . ?
C9 C14 C15 123.9(13) . . ?
C13 C14 C15 113.3(13) . . ?
O7 C15 O6 121.2(19) . . ?
O7 C15 C14 114.5(17) . . ?
O6 C15 C14 124.3(15) . . ?
N6 C16 N5 109.4(9) . . ?
N6 C16 H16 125.3 . . ?
N5 C16 H16 125.3 . . ?
C18 C17 N6 106.6(9) . . ?
C18 C17 H17 126.7 . . ?
N6 C17 H17 126.7 . . ?
N5 C18 C17 108.5(9) . . ?
N5 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
C20 C19 C24 121.2(9) . . ?
C20 C19 N5 121.5(9) . . ?
C24 C19 N5 117.3(9) . . ?
C21 C20 C19 118.3(9) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 122.4(9) . . ?
C20 C21 N2 121.5(8) . . ?
C22 C21 N2 116.0(8) . . ?
C23 C22 C21 117.6(9) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 C23 C24 122.7(9) . . ?
C22 C23 N4 119.7(9) . . ?
C24 C23 N4 117.5(8) . . ?
C23 C24 C19 117.6(8) . . ?
C23 C24 H24 121.2 . . ?
C19 C24 H24 121.2 . . ?
N2 C25 N1 112.4(9) . . ?
N2 C25 H25 123.8 . . ?
N1 C25 H25 123.8 . . ?
C27 C26 N1 108.1(8) . . ?
C27 C26 H26 126.0 . . ?
N1 C26 H26 126.0 . . ?
C26 C27 N2 107.4(9) . . ?
C26 C27 H27 126.3 . . ?
N2 C27 H27 126.3 . . ?
N3 C28 N4 112.6(9) . . ?
N3 C28 H28 123.7 . . ?
N4 C28 H28 123.7 . . ?
C30 C29 N3 113.1(10) . . ?
C30 C29 H29 123.5 . . ?
N3 C29 H29 123.5 . . ?
C29 C30 N4 104.9(10) . . ?
C29 C30 H30 127.5 . . ?
N4 C30 H30 127.5 . . ?
C1 O1 Zn1 110.1(8) . 3_455 ?
C2 O3 Zn1 122.3(8) . . ?
C9 O5 C6 121.3(9) . . ?
C15 O7 Zn2 125.7(14) . 3_655 ?
O3 Zn1 O1 105.2(3) . 3 ?
O3 Zn1 N1 117.3(3) . . ?
O1 Zn1 N1 118.2(3) 3 . ?
O3 Zn1 N6 99.2(3) . 7 ?
O1 Zn1 N6 117.9(3) 3 7 ?
N1 Zn1 N6 97.8(3) . 7 ?
O7 Zn2 O7 85.6(9) 3_355 4 ?
O7 Zn2 N3 111.1(5) 3_355 . ?
O7 Zn2 N3 124.4(5) 4 . ?
O7 Zn2 N3 124.4(5) 3_355 2_355 ?
O7 Zn2 N3 111.1(5) 4 2_355 ?
N3 Zn2 N3 101.8(5) . 2_355 ?
C25 N1 C26 105.2(8) . . ?
C25 N1 Zn1 129.4(7) . . ?
C26 N1 Zn1 123.5(6) . . ?
C25 N2 C27 106.9(8) . . ?
C25 N2 C21 126.2(8) . . ?
C27 N2 C21 126.8(8) . . ?
C28 N3 C29 103.8(9) . . ?
C28 N3 Zn2 133.2(8) . . ?
C29 N3 Zn2 122.5(8) . . ?
C28 N4 C30 105.6(8) . . ?
C28 N4 C23 126.5(8) . . ?
C30 N4 C23 127.9(9) . . ?
C18 N5 C16 107.6(8) . . ?
C18 N5 C19 128.3(8) . . ?
C16 N5 C19 124.1(8) . . ?
C16 N6 C17 107.8(8) . . ?
C16 N6 Zn1 123.8(7) . 7_556 ?
C17 N6 Zn1 127.0(7) . 7_556 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 983515'
#######################################################################
#
#                 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            'C30 H24 Cd1.50 N6 O10'
_chemical_formula_weight         797.15

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           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac '

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

_cell_length_a                   32.5833(8)
_cell_length_b                   10.1910(3)
_cell_length_c                   19.1380(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6354.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6634
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21570
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5584
_reflns_number_gt                4479
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0406P)²+18.0250P] 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         5584
_refine_ls_number_parameters     434
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.145
_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 0.57029(16) 0.0715(5) 0.3333(3) 0.0310(12) Uani 1 1 d . . .
H1 H 0.5437 0.0873 0.3490 0.037 Uiso 1 1 calc R . .
C2 C 0.62262(17) -0.0137(6) 0.2815(3) 0.0422(15) Uani 1 1 d . . .
H2 H 0.6386 -0.0700 0.2546 0.051 Uiso 1 1 calc R . .
C3 C 0.63638(17) 0.0931(6) 0.3145(3) 0.0455(15) Uani 1 1 d . . .
H3 H 0.6632 0.1247 0.3149 0.055 Uiso 1 1 calc R . .
C4 C 0.60223(16) 0.2704(5) 0.3841(3) 0.0311(12) Uani 1 1 d . . .
C5 C 0.57765(16) 0.2861(5) 0.4436(3) 0.0354(13) Uani 1 1 d . . .
H5 H 0.5616 0.2176 0.4606 0.042 Uiso 1 1 calc R . .
C6 C 0.57817(16) 0.4073(5) 0.4758(3) 0.0317(12) Uani 1 1 d . . .
C7 C 0.60237(16) 0.5096(5) 0.4519(3) 0.0338(12) Uani 1 1 d . . .
H7 H 0.6021 0.5908 0.4741 0.041 Uiso 1 1 calc R . .
C8 C 0.62698(16) 0.4881(5) 0.3939(3) 0.0314(12) Uani 1 1 d . . .
C9 C 0.62636(17) 0.3695(5) 0.3586(3) 0.0349(13) Uani 1 1 d . . .
H9 H 0.6420 0.3574 0.3185 0.042 Uiso 1 1 calc R . .
C10 C 0.56275(17) 0.5194(5) 0.5869(3) 0.0373(13) Uani 1 1 d . . .
H10 H 0.5861 0.5719 0.5869 0.045 Uiso 1 1 calc R . .
N4 N 0.53422(14) 0.5229(4) 0.6358(2) 0.0376(11) Uani 1 1 d . . .
C12 C 0.51727(18) 0.3720(6) 0.5558(3) 0.0439(15) Uani 1 1 d . . .
H12 H 0.5034 0.3062 0.5318 0.053 Uiso 1 1 calc R . .
C13 C 0.68341(18) 0.5817(6) 0.3226(3) 0.0442(15) Uani 1 1 d . . .
H13 H 0.6888 0.5066 0.2965 0.053 Uiso 1 1 calc R . .
C14 C 0.6870(2) 0.7741(7) 0.3643(4) 0.074(2) Uani 1 1 d . . .
H14 H 0.6955 0.8600 0.3723 0.088 Uiso 1 1 calc R . .
C15 C 0.6566(3) 0.7146(7) 0.3981(5) 0.084(3) Uani 1 1 d . . .
H15 H 0.6405 0.7503 0.4334 0.101 Uiso 1 1 calc R . .
C16 C 0.72046(18) 0.9418(6) 0.1519(4) 0.0469(16) Uani 1 1 d . . .
C17 C 0.71417(16) 1.0234(5) 0.0879(3) 0.0393(14) Uani 1 1 d . . .
C18 C 0.7360(2) 0.9907(7) 0.0275(4) 0.0601(19) Uani 1 1 d . . .
H18 H 0.7534 0.9185 0.0279 0.072 Uiso 1 1 calc R . .
C19 C 0.7321(2) 1.0634(8) -0.0321(4) 0.064(2) Uani 1 1 d . . .
H19 H 0.7473 1.0417 -0.0716 0.077 Uiso 1 1 calc R . .
C20 C 0.7063(2) 1.1667(7) -0.0336(4) 0.0552(17) Uani 1 1 d . . .
H20 H 0.7039 1.2160 -0.0743 0.066 Uiso 1 1 calc R . .
C21 C 0.68382(18) 1.1999(6) 0.0234(3) 0.0477(15) Uani 1 1 d . . .
H21 H 0.6658 1.2706 0.0214 0.057 Uiso 1 1 calc R . .
C22 C 0.68777(16) 1.1282(5) 0.0846(3) 0.0389(14) Uani 1 1 d . . .
C23 C 0.64501(16) 1.2697(5) 0.1550(3) 0.0400(14) Uani 1 1 d . . .
C24 C 0.66579(17) 1.3869(6) 0.1517(3) 0.0480(16) Uani 1 1 d . . .
H24 H 0.6934 1.3885 0.1393 0.058 Uiso 1 1 calc R . .
C25 C 0.64563(16) 1.5017(6) 0.1668(3) 0.0417(14) Uani 1 1 d . . .
H25 H 0.6597 1.5810 0.1636 0.050 Uiso 1 1 calc R . .
C26 C 0.60423(15) 1.5016(5) 0.1870(3) 0.0312(12) Uani 1 1 d . . .
C27 C 0.58374(15) 1.3818(5) 0.1913(3) 0.0309(12) Uani 1 1 d . . .
C28 C 0.60406(16) 1.2655(5) 0.1754(3) 0.0365(13) Uani 1 1 d . . .
H28 H 0.5904 1.1856 0.1783 0.044 Uiso 1 1 calc R . .
C29 C 0.53938(16) 1.3718(5) 0.2119(3) 0.0336(13) Uani 1 1 d . . .
C30 C 0.58331(16) 1.6280(5) 0.2047(3) 0.0342(12) Uani 1 1 d . . .
N1 N 0.58094(13) -0.0281(4) 0.2935(2) 0.0363(11) Uani 1 1 d . . .
N2 N 0.60285(13) 0.1474(4) 0.3481(2) 0.0332(10) Uani 1 1 d . . .
N3 N 0.55394(13) 0.4304(4) 0.5370(2) 0.0327(10) Uani 1 1 d . . .
C11 C 0.50566(18) 0.4305(6) 0.6165(3) 0.0442(15) Uani 1 1 d . . .
H11 H 0.4819 0.4108 0.6413 0.053 Uiso 1 1 calc R . .
N5 N 0.65368(14) 0.5907(4) 0.3711(2) 0.0360(11) Uani 1 1 d . . .
N6 N 0.70381(14) 0.6925(5) 0.3167(2) 0.0415(12) Uani 1 1 d . . .
O1 O 0.70920(17) 0.8231(5) 0.1493(3) 0.0768(16) Uani 1 1 d . . .
O2 O 0.73898(17) 0.9841(5) 0.2027(3) 0.0708(14) Uani 1 1 d . . .
O3 O 0.66387(13) 1.1496(4) 0.1438(2) 0.0550(12) Uani 1 1 d . . .
O4 O 0.53059(12) 1.3097(4) 0.2664(2) 0.0497(11) Uani 1 1 d . . .
O5 O 0.51272(12) 1.4216(5) 0.1739(2) 0.0579(12) Uani 1 1 d . . .
O6 O 0.55777(16) 1.6321(4) 0.2526(3) 0.0673(15) Uani 1 1 d . . .
O7 O 0.59158(16) 1.7282(4) 0.1710(3) 0.0676(15) Uani 1 1 d . . .
O8 O 0.64227(19) 1.7603(7) 0.0618(3) 0.103(2) Uani 1 1 d D . .
H8A H 0.6212 1.7180 0.0404 0.155 Uiso 1 1 d RD . .
H8B H 0.6639 1.7104 0.0624 0.155 Uiso 1 1 d RD . .
O9 O 0.7500 1.2500 0.2765(5) 0.160(5) Uani 1 2 d SD . .
H9A H 0.7552 1.3230 0.3133 0.240 Uiso 0.50 1 d PRD . .
H9B H 0.7412 1.2773 0.2324 0.240 Uiso 0.50 1 d PRD . .
O10 O 0.5273(4) 1.5199(18) 0.0443(6) 0.333(11) Uani 1 1 d D . .
H10A H 0.5301 1.5974 0.0596 0.500 Uiso 1 1 d RD . .
H10B H 0.5497 1.4810 0.0383 0.500 Uiso 1 1 d RD . .
Cd1 Cd 0.537542(11) -0.15372(3) 0.23282(2) 0.02951(13) Uani 1 1 d . . .
Cd2 Cd 0.7500 0.7500 0.23735(3) 0.03747(17) Uani 1 2 d S . .
O11 O 0.6250(7) 1.5139(14) -0.0098(7) 0.162(8) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.315(6) . ?
C1 N2 1.343(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.336(8) . ?
C2 N1 1.385(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C9 1.370(7) . ?
C4 C5 1.401(7) . ?
C4 N2 1.431(6) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 N3 1.432(6) . ?
C7 C8 1.386(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(7) . ?
C8 N5 1.429(6) . ?
C9 H9 0.9300 . ?
C10 N4 1.319(7) . ?
C10 N3 1.348(7) . ?
C10 H10 0.9300 . ?
N4 C11 1.374(7) . ?
N4 Cd1 2.289(4) 8_566 ?
C12 C11 1.360(8) . ?
C12 N3 1.382(7) . ?
C12 H12 0.9300 . ?
C13 N6 1.316(7) . ?
C13 N5 1.345(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.329(9) . ?
C14 N6 1.350(8) . ?
C14 H14 0.9300 . ?
C15 N5 1.367(8) . ?
C15 H15 0.9300 . ?
C16 O2 1.224(8) . ?
C16 O1 1.265(8) . ?
C16 C17 1.494(9) . ?
C16 Cd2 2.725(6) . ?
C17 C22 1.373(7) . ?
C17 C18 1.398(9) . ?
C18 C19 1.366(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.356(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9300 . ?
C22 O3 1.392(7) . ?
C23 C24 1.375(8) . ?
C23 O3 1.386(6) . ?
C23 C28 1.391(7) . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(7) . ?
C26 C30 1.497(7) . ?
C27 C28 1.392(7) . ?
C27 C29 1.502(7) . ?
C28 H28 0.9300 . ?
C29 O5 1.242(7) . ?
C29 O4 1.252(7) . ?
C29 Cd1 2.733(5) 4_665 ?
C30 O7 1.237(7) . ?
C30 O6 1.239(7) . ?
C30 Cd1 2.732(5) 1_575 ?
N1 Cd1 2.233(4) . ?
C11 H11 0.9300 . ?
N6 Cd2 2.216(4) . ?
O1 Cd2 2.272(5) . ?
O2 Cd2 2.502(5) . ?
O4 Cd1 2.251(4) 4_665 ?
O5 Cd1 2.542(4) 4_665 ?
O6 Cd1 2.311(4) 1_575 ?
O7 Cd1 2.439(4) 1_575 ?
O8 H8A 0.9066 . ?
O8 H8B 0.8697 . ?
O9 H9A 1.0381 . ?
O9 H9B 0.9338 . ?
O10 H10A 0.8474 . ?
O10 H10B 0.8390 . ?
Cd1 O4 2.251(4) 4_635 ?
Cd1 N4 2.289(4) 8_565 ?
Cd1 O6 2.311(4) 1_535 ?
Cd1 O7 2.439(4) 1_535 ?
Cd1 O5 2.542(4) 4_635 ?
Cd1 C30 2.732(5) 1_535 ?
Cd1 C29 2.733(5) 4_635 ?
Cd2 N6 2.216(4) 2_665 ?
Cd2 O1 2.272(5) 2_665 ?
Cd2 O2 2.502(5) 2_665 ?
Cd2 C16 2.725(6) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.0(5) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
C3 C2 N1 109.7(5) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 106.3(5) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C4 C5 122.2(5) . . ?
C9 C4 N2 117.8(5) . . ?
C5 C4 N2 119.9(5) . . ?
C6 C5 C4 117.3(5) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 N3 120.4(5) . . ?
C7 C6 N3 117.4(5) . . ?
C6 C7 C8 118.4(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 N5 119.9(5) . . ?
C7 C8 N5 118.7(5) . . ?
C4 C9 C8 118.6(5) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 N3 111.7(5) . . ?
N4 C10 H10 124.1 . . ?
N3 C10 H10 124.1 . . ?
C10 N4 C11 105.6(5) . . ?
C10 N4 Cd1 123.9(4) . 8_566 ?
C11 N4 Cd1 130.4(4) . 8_566 ?
C11 C12 N3 105.9(5) . . ?
C11 C12 H12 127.1 . . ?
N3 C12 H12 127.1 . . ?
N6 C13 N5 111.4(5) . . ?
N6 C13 H13 124.3 . . ?
N5 C13 H13 124.3 . . ?
C15 C14 N6 110.4(6) . . ?
C15 C14 H14 124.8 . . ?
N6 C14 H14 124.8 . . ?
C14 C15 N5 106.9(6) . . ?
C14 C15 H15 126.6 . . ?
N5 C15 H15 126.6 . . ?
O2 C16 O1 120.7(6) . . ?
O2 C16 C17 121.5(6) . . ?
O1 C16 C17 117.4(6) . . ?
O2 C16 Cd2 66.5(4) . . ?
O1 C16 Cd2 55.9(3) . . ?
C17 C16 Cd2 160.0(4) . . ?
C22 C17 C18 117.8(6) . . ?
C22 C17 C16 123.9(5) . . ?
C18 C17 C16 118.4(5) . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.8(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.5(6) . . ?
C17 C22 O3 115.7(5) . . ?
C21 C22 O3 123.6(5) . . ?
C24 C23 O3 122.8(5) . . ?
C24 C23 C28 120.8(5) . . ?
O3 C23 C28 116.2(5) . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.5(5) . . ?
C27 C26 C30 121.5(4) . . ?
C25 C26 C30 120.0(5) . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 C29 117.2(5) . . ?
C26 C27 C29 122.4(4) . . ?
C23 C28 C27 119.5(5) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
O5 C29 O4 122.3(5) . . ?
O5 C29 C27 119.4(5) . . ?
O4 C29 C27 118.2(5) . . ?
O5 C29 Cd1 67.9(3) . 4_665 ?
O4 C29 Cd1 54.6(3) . 4_665 ?
C27 C29 Cd1 172.3(4) . 4_665 ?
O7 C30 O6 120.3(5) . . ?
O7 C30 C26 119.6(5) . . ?
O6 C30 C26 120.1(5) . . ?
O7 C30 Cd1 63.2(3) . 1_575 ?
O6 C30 Cd1 57.3(3) . 1_575 ?
C26 C30 Cd1 173.9(4) . 1_575 ?
C1 N1 C2 105.8(4) . . ?
C1 N1 Cd1 125.2(4) . . ?
C2 N1 Cd1 126.6(4) . . ?
C1 N2 C3 107.2(4) . . ?
C1 N2 C4 126.5(4) . . ?
C3 N2 C4 125.8(4) . . ?
C10 N3 C12 106.8(4) . . ?
C10 N3 C6 124.9(4) . . ?
C12 N3 C6 128.2(5) . . ?
C12 C11 N4 110.0(5) . . ?
C12 C11 H11 125.0 . . ?
N4 C11 H11 125.0 . . ?
C13 N5 C15 105.9(5) . . ?
C13 N5 C8 126.8(5) . . ?
C15 N5 C8 127.1(5) . . ?
C13 N6 C14 105.4(5) . . ?
C13 N6 Cd2 129.0(4) . . ?
C14 N6 Cd2 125.1(4) . . ?
C16 O1 Cd2 96.6(4) . . ?
C16 O2 Cd2 86.9(4) . . ?
C23 O3 C22 120.8(4) . . ?
C29 O4 Cd1 98.5(3) . 4_665 ?
C29 O5 Cd1 85.1(3) . 4_665 ?
C30 O6 Cd1 95.9(3) . 1_575 ?
C30 O7 Cd1 89.8(3) . 1_575 ?
H8A O8 H8B 109.9 . . ?
H9A O9 H9B 116.7 . . ?
H10A O10 H10B 113.1 . . ?
N1 Cd1 O4 135.70(16) . 4_635 ?
N1 Cd1 N4 96.77(17) . 8_565 ?
O4 Cd1 N4 93.18(17) 4_635 8_565 ?
N1 Cd1 O6 106.02(19) . 1_535 ?
O4 Cd1 O6 97.10(17) 4_635 1_535 ?
N4 Cd1 O6 134.12(16) 8_565 1_535 ?
N1 Cd1 O7 94.46(17) . 1_535 ?
O4 Cd1 O7 129.33(17) 4_635 1_535 ?
N4 Cd1 O7 85.86(16) 8_565 1_535 ?
O6 Cd1 O7 53.67(14) 1_535 1_535 ?
N1 Cd1 O5 82.50(15) . 4_635 ?
O4 Cd1 O5 53.82(14) 4_635 4_635 ?
N4 Cd1 O5 111.32(16) 8_565 4_635 ?
O6 Cd1 O5 110.74(15) 1_535 4_635 ?
O7 Cd1 O5 162.76(16) 1_535 4_635 ?
N1 Cd1 C30 102.92(16) . 1_535 ?
O4 Cd1 C30 113.89(16) 4_635 1_535 ?
N4 Cd1 C30 109.88(17) 8_565 1_535 ?
O6 Cd1 C30 26.82(15) 1_535 1_535 ?
O7 Cd1 C30 26.94(15) 1_535 1_535 ?
O5 Cd1 C30 137.42(17) 4_635 1_535 ?
N1 Cd1 C29 108.97(17) . 4_635 ?
O4 Cd1 C29 26.94(16) 4_635 4_635 ?
N4 Cd1 C29 102.43(16) 8_565 4_635 ?
O6 Cd1 C29 106.74(15) 1_535 4_635 ?
O7 Cd1 C29 153.75(16) 1_535 4_635 ?
O5 Cd1 C29 26.93(15) 4_635 4_635 ?
C30 Cd1 C29 130.88(15) 1_535 4_635 ?
N6 Cd2 N6 93.6(2) 2_665 . ?
N6 Cd2 O1 101.39(19) 2_665 2_665 ?
N6 Cd2 O1 144.94(18) . 2_665 ?
N6 Cd2 O1 144.94(18) 2_665 . ?
N6 Cd2 O1 101.39(19) . . ?
O1 Cd2 O1 84.2(3) 2_665 . ?
N6 Cd2 O2 109.64(18) 2_665 2_665 ?
N6 Cd2 O2 91.53(18) . 2_665 ?
O1 Cd2 O2 53.63(17) 2_665 2_665 ?
O1 Cd2 O2 101.55(19) . 2_665 ?
N6 Cd2 O2 91.53(18) 2_665 . ?
N6 Cd2 O2 109.64(18) . . ?
O1 Cd2 O2 101.55(19) 2_665 . ?
O1 Cd2 O2 53.63(17) . . ?
O2 Cd2 O2 149.3(3) 2_665 . ?
N6 Cd2 C16 111.16(18) 2_665 2_665 ?
N6 Cd2 C16 117.5(2) . 2_665 ?
O1 Cd2 C16 27.46(18) 2_665 2_665 ?
O1 Cd2 C16 89.80(19) . 2_665 ?
O2 Cd2 C16 26.65(17) 2_665 2_665 ?
O2 Cd2 C16 125.2(2) . 2_665 ?
N6 Cd2 C16 117.5(2) 2_665 . ?
N6 Cd2 C16 111.16(18) . . ?
O1 Cd2 C16 89.80(19) 2_665 . ?
O1 Cd2 C16 27.46(18) . . ?
O2 Cd2 C16 125.2(2) 2_665 . ?
O2 Cd2 C16 26.65(17) . . ?
C16 Cd2 C16 106.2(3) 2_665 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 983516'
#######################################################################
#
#                 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            'C60 H43 N12 O18.50 Zn3'
_chemical_formula_weight         1424.17

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   19.9674(5)
_cell_length_b                   18.9868(5)
_cell_length_c                   30.7298(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11650.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5768
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5800
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35346
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10230
_reflns_number_gt                5960
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)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         10230
_refine_ls_number_parameters     837
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1866
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.019
_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 0.6625(3) 1.1666(3) 0.2025(2) 0.0245(14) Uani 1 1 d . . .
C2 C 0.7831(3) 1.1653(3) 0.1457(2) 0.0343(16) Uani 1 1 d . . .
C3 C 0.6608(3) 1.1371(3) 0.1573(2) 0.0303(16) Uani 1 1 d . . .
C4 C 0.7186(3) 1.1327(3) 0.1308(2) 0.0287(15) Uani 1 1 d . . .
C5 C 0.7150(3) 1.1018(3) 0.0904(2) 0.0403(18) Uani 1 1 d . . .
H5 H 0.7531 1.1001 0.0731 0.048 Uiso 1 1 calc R . .
C6 C 0.6559(4) 1.0731(4) 0.0750(3) 0.052(2) Uani 1 1 d . . .
H6 H 0.6543 1.0520 0.0477 0.062 Uiso 1 1 calc R . .
C7 C 0.5991(4) 1.0763(3) 0.1008(3) 0.045(2) Uani 1 1 d . . .
H7 H 0.5588 1.0580 0.0906 0.055 Uiso 1 1 calc R . .
C8 C 0.6022(3) 1.1070(3) 0.1420(3) 0.0386(18) Uani 1 1 d . . .
C9 C 0.5056(3) 1.0572(3) 0.1784(2) 0.0365(17) Uani 1 1 d . . .
C10 C 0.5207(3) 0.9872(3) 0.1680(3) 0.0450(19) Uani 1 1 d . . .
H10 H 0.5596 0.9756 0.1530 0.054 Uiso 1 1 calc R . .
C11 C 0.4762(3) 0.9364(3) 0.1806(2) 0.0392(18) Uani 1 1 d . . .
H11 H 0.4851 0.8898 0.1734 0.047 Uiso 1 1 calc R . .
C12 C 0.4183(3) 0.9516(3) 0.2039(2) 0.0307(16) Uani 1 1 d . . .
C13 C 0.4054(3) 1.0215(3) 0.2141(2) 0.0357(17) Uani 1 1 d . . .
H13 H 0.3672 1.0330 0.2298 0.043 Uiso 1 1 calc R . .
C14 C 0.4484(3) 1.0739(3) 0.2012(2) 0.0410(19) Uani 1 1 d . . .
H14 H 0.4390 1.1206 0.2078 0.049 Uiso 1 1 calc R . .
C15 C 0.3697(3) 0.8938(4) 0.2167(2) 0.0361(17) Uani 1 1 d . . .
C16 C 0.8636(4) 2.1948(4) 0.5796(3) 0.0449(19) Uani 1 1 d . . .
C17 C 0.7898(4) 2.1476(4) 0.5007(3) 0.0464(19) Uani 1 1 d . . .
C18 C 0.8992(3) 2.1805(4) 0.5379(2) 0.0407(18) Uani 1 1 d . . .
C19 C 0.8644(3) 2.1567(3) 0.5013(2) 0.0366(17) Uani 1 1 d . . .
C20 C 0.9014(3) 2.1435(3) 0.4635(2) 0.0375(17) Uani 1 1 d . . .
C21 C 0.9684(4) 2.1585(4) 0.4604(3) 0.054(2) Uani 1 1 d . . .
H21 H 0.9910 2.1521 0.4343 0.064 Uiso 1 1 calc R . .
C22 C 1.0016(3) 2.1830(4) 0.4962(3) 0.054(2) Uani 1 1 d . . .
H22 H 1.0470 2.1934 0.4944 0.065 Uiso 1 1 calc R . .
C23 C 0.9679(3) 2.1923(4) 0.5348(3) 0.051(2) Uani 1 1 d . . .
H23 H 0.9915 2.2068 0.5593 0.061 Uiso 1 1 calc R . .
C24 C 0.8646(4) 2.0408(3) 0.4266(2) 0.0380(17) Uani 1 1 d . . .
C25 C 0.8360(3) 2.0112(4) 0.3907(2) 0.0396(17) Uani 1 1 d . . .
H25 H 0.8213 2.0395 0.3679 0.048 Uiso 1 1 calc R . .
C26 C 0.8289(3) 1.9391(4) 0.3883(2) 0.0403(18) Uani 1 1 d . . .
H26 H 0.8100 1.9193 0.3635 0.048 Uiso 1 1 calc R . .
C27 C 0.8491(3) 1.8957(4) 0.4218(2) 0.0382(17) Uani 1 1 d . . .
C28 C 0.8808(5) 1.9262(4) 0.4564(3) 0.068(3) Uani 1 1 d . . .
H28 H 0.8970 1.8978 0.4788 0.082 Uiso 1 1 calc R . .
C29 C 0.8895(4) 1.9997(4) 0.4590(3) 0.064(3) Uani 1 1 d . . .
H29 H 0.9119 2.0198 0.4824 0.076 Uiso 1 1 calc R . .
C30 C 0.8386(3) 1.8166(4) 0.4209(3) 0.0419(18) Uani 1 1 d . . .
C31 C 0.5931(3) 0.8641(3) 0.2391(2) 0.0323(16) Uani 1 1 d . . .
H31 H 0.6118 0.9084 0.2345 0.039 Uiso 1 1 calc R . .
C32 C 0.5724(3) 0.7533(3) 0.2345(2) 0.0380(17) Uani 1 1 d . . .
H32 H 0.5747 0.7065 0.2257 0.046 Uiso 1 1 calc R . .
C33 C 0.5300(3) 0.7786(3) 0.2647(2) 0.0383(17) Uani 1 1 d . . .
H33 H 0.4983 0.7531 0.2803 0.046 Uiso 1 1 calc R . .
C34 C 0.5069(3) 0.9018(3) 0.2915(2) 0.0240(14) Uani 1 1 d . . .
C35 C 0.5347(3) 0.9677(3) 0.2979(2) 0.0310(15) Uani 1 1 d . . .
H35 H 0.5788 0.9770 0.2900 0.037 Uiso 1 1 calc R . .
C36 C 0.4948(3) 1.0196(3) 0.3166(2) 0.0267(15) Uani 1 1 d . . .
C37 C 0.4304(3) 1.0068(3) 0.3302(2) 0.0311(16) Uani 1 1 d . . .
H37 H 0.4046 1.0422 0.3426 0.037 Uiso 1 1 calc R . .
C38 C 0.4051(3) 0.9394(3) 0.3249(2) 0.0290(15) Uani 1 1 d . . .
C39 C 0.4418(3) 0.8866(3) 0.3058(2) 0.0255(14) Uani 1 1 d . . .
H39 H 0.4238 0.8417 0.3024 0.031 Uiso 1 1 calc R . .
C40 C 0.2987(3) 0.8718(3) 0.3258(2) 0.0362(17) Uani 1 1 d . . .
H40 H 0.3145 0.8340 0.3095 0.043 Uiso 1 1 calc R . .
C41 C 0.2378(5) 0.9364(5) 0.3634(4) 0.106(4) Uani 1 1 d U . .
H41 H 0.2008 0.9536 0.3784 0.127 Uiso 1 1 calc R . .
C42 C 0.2977(5) 0.9672(5) 0.3629(4) 0.099(3) Uani 1 1 d U . .
H42 H 0.3100 1.0084 0.3771 0.119 Uiso 1 1 calc R . .
C43 C 0.5691(3) 1.1165(3) 0.2937(2) 0.0329(16) Uani 1 1 d . . .
H43 H 0.5865 1.0935 0.2694 0.039 Uiso 1 1 calc R . .
C44 C 0.5103(3) 1.1394(3) 0.3522(2) 0.0406(18) Uani 1 1 d . . .
H44 H 0.4804 1.1355 0.3752 0.049 Uiso 1 1 calc R . .
C45 C 0.5494(4) 1.1951(3) 0.3431(3) 0.0458(19) Uani 1 1 d . . .
H45 H 0.5512 1.2366 0.3592 0.055 Uiso 1 1 calc R . .
C46 C 0.7769(3) 1.2961(3) 0.3135(2) 0.0299(15) Uani 1 1 d . . .
H46 H 0.7639 1.3425 0.3087 0.036 Uiso 1 1 calc R . .
C47 C 0.7800(3) 1.1834(4) 0.3115(2) 0.0370(17) Uani 1 1 d . . .
H47 H 0.7696 1.1370 0.3046 0.044 Uiso 1 1 calc R . .
C48 C 0.8309(3) 1.2041(3) 0.3379(2) 0.0338(16) Uani 1 1 d . . .
H48 H 0.8609 1.1750 0.3525 0.041 Uiso 1 1 calc R . .
C49 C 0.8705(3) 1.3228(3) 0.3636(2) 0.0286(15) Uani 1 1 d . . .
C50 C 0.9308(3) 1.2993(3) 0.3806(2) 0.0293(15) Uani 1 1 d . . .
H50 H 0.9455 1.2535 0.3757 0.035 Uiso 1 1 calc R . .
C51 C 0.9688(3) 1.3460(3) 0.4050(2) 0.0287(15) Uani 1 1 d . . .
C52 C 0.9504(3) 1.4152(3) 0.4119(2) 0.0331(16) Uani 1 1 d . . .
H52 H 0.9776 1.4459 0.4275 0.040 Uiso 1 1 calc R . .
C53 C 0.8902(3) 1.4370(3) 0.3947(2) 0.0309(16) Uani 1 1 d . . .
C54 C 0.8496(3) 1.3925(3) 0.3709(2) 0.0300(15) Uani 1 1 d . . .
H54 H 0.8090 1.4084 0.3599 0.036 Uiso 1 1 calc R . .
C55 C 0.8793(3) 1.5476(3) 0.4362(2) 0.0395(18) Uani 1 1 d . . .
H55 H 0.9014 1.5318 0.4610 0.047 Uiso 1 1 calc R . .
C56 C 0.8336(3) 1.5484(3) 0.3711(2) 0.0369(17) Uani 1 1 d . . .
H56 H 0.8186 1.5345 0.3438 0.044 Uiso 1 1 calc R . .
C57 C 0.8250(3) 1.6118(3) 0.3902(2) 0.0393(18) Uani 1 1 d . . .
H57 H 0.8033 1.6500 0.3775 0.047 Uiso 1 1 calc R . .
C58 C 1.0520(3) 1.3379(3) 0.4639(2) 0.0413(18) Uani 1 1 d . . .
H58 H 1.0258 1.3611 0.4844 0.050 Uiso 1 1 calc R . .
C59 C 1.1333(3) 1.2838(4) 0.4324(2) 0.0404(18) Uani 1 1 d . . .
H59 H 1.1751 1.2636 0.4275 0.049 Uiso 1 1 calc R . .
C60 C 1.0836(3) 1.2873(3) 0.4032(2) 0.0403(18) Uani 1 1 d . . .
H60 H 1.0838 1.2689 0.3751 0.048 Uiso 1 1 calc R . .
O1 O 0.6871(2) 1.1302(2) 0.23232(15) 0.0359(11) Uani 1 1 d . . .
O2 O 0.6359(2) 1.2264(2) 0.20952(15) 0.0353(11) Uani 1 1 d . . .
O3 O 0.7778(2) 1.2169(2) 0.17166(16) 0.0453(13) Uani 1 1 d . . .
O4 O 0.8369(2) 1.1399(2) 0.13280(18) 0.0494(14) Uani 1 1 d . . .
O5 O 0.5456(2) 1.1148(2) 0.16809(17) 0.0499(14) Uani 1 1 d . . .
O6 O 0.3126(2) 0.9090(2) 0.22905(17) 0.0443(13) Uani 1 1 d . . .
O7 O 0.3927(2) 0.8312(2) 0.21284(16) 0.0417(12) Uani 1 1 d . . .
O8 O 0.7589(2) 2.1987(3) 0.48235(18) 0.0520(14) Uani 1 1 d . . .
O9 O 0.7639(3) 2.0933(3) 0.5138(2) 0.0634(16) Uani 1 1 d . . .
O10 O 0.8054(3) 2.2158(3) 0.57920(18) 0.0643(16) Uani 1 1 d . . .
O11 O 0.8953(2) 2.1842(3) 0.61530(17) 0.0485(13) Uani 1 1 d . . .
O12 O 0.8680(2) 2.1138(2) 0.42742(16) 0.0475(13) Uani 1 1 d . . .
O13 O 0.8620(3) 1.7838(2) 0.45310(19) 0.0565(15) Uani 1 1 d . . .
O14 O 0.8088(3) 1.7903(3) 0.3898(2) 0.0777(19) Uani 1 1 d . . .
O15 O 0.6994(2) 0.9947(3) 0.26832(18) 0.0595(15) Uani 1 1 d D . .
H15A H 0.7343 1.0198 0.2729 0.089 Uiso 1 1 d RD . .
H15B H 0.6880 1.0014 0.2418 0.089 Uiso 1 1 d RD . .
O16 O 0.8272(4) 2.3299(4) 0.4820(3) 0.147(4) Uani 1 1 d D . .
H16A H 0.7922 2.3324 0.5051 0.221 Uiso 1 1 d RD . .
H16B H 0.8114 2.2947 0.4684 0.221 Uiso 1 1 d RD . .
O17 O 0.4092(4) 1.1372(5) 0.4469(3) 0.133(3) Uani 1 1 d . . .
O18 O 1.0585(7) 1.5092(8) 0.4658(5) 0.107(5) Uiso 0.50 1 d PD . .
H18A H 1.0435 1.5470 0.4549 0.161 Uiso 0.50 1 d PRD . .
H18B H 1.1015 1.5091 0.4658 0.161 Uiso 0.50 1 d PRD . .
Zn1 Zn 0.66796(3) 0.80003(4) 0.16274(3) 0.0303(2) Uani 1 1 d . . .
Zn2 Zn 0.65247(3) 1.24293(4) 0.27390(3) 0.0297(2) Uani 1 1 d . . .
Zn3 Zn 0.83644(4) 1.69091(4) 0.47249(3) 0.0342(2) Uani 1 1 d . . .
N1 N 0.6118(2) 0.8068(3) 0.21851(17) 0.0303(13) Uani 1 1 d . . .
N2 N 0.5431(2) 0.8508(2) 0.26792(17) 0.0258(12) Uani 1 1 d . . .
N3 N 0.5229(2) 1.0888(3) 0.32071(17) 0.0291(13) Uani 1 1 d . . .
N4 N 0.5865(2) 1.1808(2) 0.30610(18) 0.0294(13) Uani 1 1 d . . .
N5 N 0.3367(2) 0.9263(3) 0.33740(19) 0.0354(14) Uani 1 1 d . . .
N6 N 0.2378(3) 0.8769(3) 0.3395(2) 0.0448(16) Uani 1 1 d . . .
N7 N 0.7465(2) 1.2413(3) 0.29641(18) 0.0312(13) Uani 1 1 d . . .
N8 N 0.8294(2) 1.2773(2) 0.33889(17) 0.0270(12) Uani 1 1 d . . .
N9 N 0.8693(3) 1.5083(3) 0.40064(18) 0.0344(13) Uani 1 1 d . . .
N10 N 0.8537(3) 1.6120(3) 0.43190(18) 0.0357(14) Uani 1 1 d . . .
N11 N 1.0322(2) 1.3236(3) 0.42287(18) 0.0320(13) Uani 1 1 d . . .
N12 N 1.1131(3) 1.3149(3) 0.47119(18) 0.0369(14) Uani 1 1 d . . .
O19 O 0.7854(8) 2.4634(9) 0.4910(6) 0.290(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 O1 1.250(7) . ?
C1 O2 1.271(7) . ?
C1 C3 1.498(9) . ?
C2 O4 1.243(7) . ?
C2 O3 1.268(8) . ?
C2 C4 1.501(8) . ?
C3 C8 1.385(9) . ?
C3 C4 1.415(8) . ?
C4 C5 1.374(9) . ?
C5 C6 1.384(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(10) . ?
C7 H7 0.9300 . ?
C8 O5 1.394(8) . ?
C9 C14 1.376(9) . ?
C9 O5 1.391(7) . ?
C9 C10 1.400(9) . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(8) . ?
C12 C15 1.517(9) . ?
C13 C14 1.373(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O6 1.237(8) . ?
C15 O7 1.280(7) . ?
C16 O10 1.230(8) . ?
C16 O11 1.282(8) . ?
C16 C18 1.489(10) . ?
C17 O9 1.221(8) . ?
C17 O8 1.281(9) . ?
C17 C19 1.500(9) . ?
C18 C23 1.393(9) . ?
C18 C19 1.398(9) . ?
C19 C20 1.400(9) . ?
C20 C21 1.371(9) . ?
C20 O12 1.410(8) . ?
C21 C22 1.364(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.359(9) . ?
C24 C25 1.364(9) . ?
C24 O12 1.387(7) . ?
C25 C26 1.377(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(10) . ?
C27 C30 1.518(9) . ?
C28 C29 1.409(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O14 1.231(8) . ?
C30 O13 1.258(8) . ?
C31 N1 1.315(8) . ?
C31 N2 1.358(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.344(9) . ?
C32 N1 1.375(8) . ?
C32 H32 0.9300 . ?
C33 N2 1.401(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(8) . ?
C34 C39 1.402(8) . ?
C34 N2 1.409(7) . ?
C35 C36 1.391(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(8) . ?
C36 N3 1.435(7) . ?
C37 C38 1.385(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(8) . ?
C38 N5 1.439(7) . ?
C39 H39 0.9300 . ?
C40 N6 1.291(8) . ?
C40 N5 1.331(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.330(11) . ?
C41 N6 1.347(10) . ?
C41 H41 0.9300 . ?
C42 N5 1.351(10) . ?
C42 H42 0.9300 . ?
C43 N4 1.325(7) . ?
C43 N3 1.349(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.343(9) . ?
C44 N3 1.385(8) . ?
C44 H44 0.9300 . ?
C45 N4 1.386(8) . ?
C45 H45 0.9300 . ?
C46 N7 1.315(7) . ?
C46 N8 1.355(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.360(9) . ?
C47 N7 1.367(8) . ?
C47 H47 0.9300 . ?
C48 N8 1.389(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(8) . ?
C49 C54 1.405(8) . ?
C49 N8 1.413(7) . ?
C50 C51 1.387(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(8) . ?
C51 N11 1.445(7) . ?
C52 C53 1.376(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(8) . ?
C53 N9 1.429(7) . ?
C54 H54 0.9300 . ?
C55 N10 1.333(8) . ?
C55 N9 1.339(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.351(9) . ?
C56 N9 1.382(8) . ?
C56 H56 0.9300 . ?
C57 N10 1.404(8) . ?
C57 H57 0.9300 . ?
C58 N12 1.315(8) . ?
C58 N11 1.349(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.343(9) . ?
C59 N12 1.390(8) . ?
C59 H59 0.9300 . ?
C60 N11 1.375(8) . ?
C60 H60 0.9300 . ?
O2 Zn2 2.030(5) . ?
O3 Zn1 1.933(4) 7_765 ?
O7 Zn2 1.947(4) 4_645 ?
O8 Zn3 1.934(5) 7_765 ?
O11 Zn1 1.952(5) 2_685 ?
O13 Zn3 1.931(5) . ?
O15 H15A 0.8559 . ?
O15 H15B 0.8542 . ?
O16 H16A 0.9979 . ?
O16 H16B 0.8486 . ?
O18 H18A 0.8478 . ?
O18 H18B 0.8576 . ?
Zn1 O3 1.933(4) 7_755 ?
Zn1 O11 1.952(5) 2_684 ?
Zn1 N6 2.020(5) 6_656 ?
Zn1 N1 2.052(5) . ?
Zn2 O7 1.947(4) 4_655 ?
Zn2 N7 2.001(5) . ?
Zn2 N4 2.026(5) . ?
Zn3 O8 1.934(5) 7_755 ?
Zn3 N10 1.979(5) . ?
Zn3 N12 2.006(5) 5_786 ?
N6 Zn1 2.020(5) 6_556 ?
N12 Zn3 2.006(5) 5_786 ?

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 122.2(6) . . ?
O1 C1 C3 118.8(5) . . ?
O2 C1 C3 118.8(6) . . ?
O4 C2 O3 125.0(6) . . ?
O4 C2 C4 118.9(6) . . ?
O3 C2 C4 116.1(6) . . ?
C8 C3 C4 118.1(6) . . ?
C8 C3 C1 119.2(6) . . ?
C4 C3 C1 122.5(5) . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 C2 119.9(6) . . ?
C3 C4 C2 119.9(6) . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.0(7) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 O5 116.5(6) . . ?
C3 C8 C7 121.1(7) . . ?
O5 C8 C7 122.1(6) . . ?
C14 C9 O5 114.3(6) . . ?
C14 C9 C10 120.8(6) . . ?
O5 C9 C10 124.9(6) . . ?
C11 C10 C9 117.8(6) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 118.0(6) . . ?
C13 C12 C15 120.9(6) . . ?
C11 C12 C15 121.0(6) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 120.0(6) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O6 C15 O7 125.2(6) . . ?
O6 C15 C12 120.1(6) . . ?
O7 C15 C12 114.7(6) . . ?
O10 C16 O11 121.8(7) . . ?
O10 C16 C18 120.1(7) . . ?
O11 C16 C18 118.1(6) . . ?
O9 C17 O8 125.5(7) . . ?
O9 C17 C19 120.9(7) . . ?
O8 C17 C19 113.3(6) . . ?
C23 C18 C19 119.0(7) . . ?
C23 C18 C16 120.0(7) . . ?
C19 C18 C16 121.0(6) . . ?
C18 C19 C20 117.7(6) . . ?
C18 C19 C17 122.7(6) . . ?
C20 C19 C17 119.6(6) . . ?
C21 C20 C19 122.2(7) . . ?
C21 C20 O12 119.5(7) . . ?
C19 C20 O12 118.3(6) . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.4(7) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C29 C24 C25 120.5(7) . . ?
C29 C24 O12 122.8(7) . . ?
C25 C24 O12 116.6(6) . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.6(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 117.6(7) . . ?
C28 C27 C30 119.9(7) . . ?
C26 C27 C30 122.5(6) . . ?
C27 C28 C29 121.4(7) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 118.9(7) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
O14 C30 O13 126.2(7) . . ?
O14 C30 C27 118.8(7) . . ?
O13 C30 C27 115.0(6) . . ?
N1 C31 N2 111.7(6) . . ?
N1 C31 H31 124.2 . . ?
N2 C31 H31 124.2 . . ?
C33 C32 N1 110.1(6) . . ?
C33 C32 H32 125.0 . . ?
N1 C32 H32 125.0 . . ?
C32 C33 N2 106.4(6) . . ?
C32 C33 H33 126.8 . . ?
N2 C33 H33 126.8 . . ?
C35 C34 C39 121.0(6) . . ?
C35 C34 N2 119.2(5) . . ?
C39 C34 N2 119.7(5) . . ?
C34 C35 C36 118.0(6) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C37 C36 C35 122.4(5) . . ?
C37 C36 N3 120.1(5) . . ?
C35 C36 N3 117.5(5) . . ?
C36 C37 C38 118.0(6) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C39 C38 C37 122.0(5) . . ?
C39 C38 N5 119.6(5) . . ?
C37 C38 N5 118.3(5) . . ?
C38 C39 C34 118.5(5) . . ?
C38 C39 H39 120.7 . . ?
C34 C39 H39 120.7 . . ?
N6 C40 N5 113.1(6) . . ?
N6 C40 H40 123.5 . . ?
N5 C40 H40 123.5 . . ?
C42 C41 N6 111.3(8) . . ?
C42 C41 H41 124.4 . . ?
N6 C41 H41 124.4 . . ?
C41 C42 N5 105.8(8) . . ?
C41 C42 H42 127.1 . . ?
N5 C42 H42 127.1 . . ?
N4 C43 N3 111.1(6) . . ?
N4 C43 H43 124.4 . . ?
N3 C43 H43 124.4 . . ?
C45 C44 N3 107.2(6) . . ?
C45 C44 H44 126.4 . . ?
N3 C44 H44 126.4 . . ?
C44 C45 N4 109.0(6) . . ?
C44 C45 H45 125.5 . . ?
N4 C45 H45 125.5 . . ?
N7 C46 N8 112.3(5) . . ?
N7 C46 H46 123.9 . . ?
N8 C46 H46 123.9 . . ?
C48 C47 N7 109.7(6) . . ?
C48 C47 H47 125.2 . . ?
N7 C47 H47 125.2 . . ?
C47 C48 N8 106.6(6) . . ?
C47 C48 H48 126.7 . . ?
N8 C48 H48 126.7 . . ?
C50 C49 C54 120.1(6) . . ?
C50 C49 N8 120.6(5) . . ?
C54 C49 N8 119.3(5) . . ?
C49 C50 C51 118.2(6) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 123.1(5) . . ?
C52 C51 N11 117.1(5) . . ?
C50 C51 N11 119.7(5) . . ?
C53 C52 C51 117.3(6) . . ?
C53 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?
C52 C53 C54 122.2(6) . . ?
C52 C53 N9 119.4(6) . . ?
C54 C53 N9 118.4(5) . . ?
C53 C54 C49 119.1(5) . . ?
C53 C54 H54 120.4 . . ?
C49 C54 H54 120.4 . . ?
N10 C55 N9 111.9(6) . . ?
N10 C55 H55 124.1 . . ?
N9 C55 H55 124.1 . . ?
C57 C56 N9 105.7(6) . . ?
C57 C56 H56 127.1 . . ?
N9 C56 H56 127.1 . . ?
C56 C57 N10 110.3(6) . . ?
C56 C57 H57 124.8 . . ?
N10 C57 H57 124.8 . . ?
N12 C58 N11 111.4(6) . . ?
N12 C58 H58 124.3 . . ?
N11 C58 H58 124.3 . . ?
C60 C59 N12 109.7(6) . . ?
C60 C59 H59 125.1 . . ?
N12 C59 H59 125.1 . . ?
C59 C60 N11 106.4(6) . . ?
C59 C60 H60 126.8 . . ?
N11 C60 H60 126.8 . . ?
C1 O2 Zn2 103.7(4) . . ?
C2 O3 Zn1 119.6(4) . 7_765 ?
C9 O5 C8 120.8(5) . . ?
C15 O7 Zn2 127.9(4) . 4_645 ?
C17 O8 Zn3 119.0(5) . 7_765 ?
C16 O11 Zn1 107.2(4) . 2_685 ?
C24 O12 C20 115.9(5) . . ?
C30 O13 Zn3 126.6(5) . . ?
H15A O15 H15B 106.7 . . ?
H16A O16 H16B 97.3 . . ?
H18A O18 H18B 110.8 . . ?
O3 Zn1 O11 126.4(2) 7_755 2_684 ?
O3 Zn1 N6 102.0(2) 7_755 6_656 ?
O11 Zn1 N6 108.1(2) 2_684 6_656 ?
O3 Zn1 N1 103.8(2) 7_755 . ?
O11 Zn1 N1 105.1(2) 2_684 . ?
N6 Zn1 N1 111.1(2) 6_656 . ?
O7 Zn2 N7 112.1(2) 4_655 . ?
O7 Zn2 N4 95.7(2) 4_655 . ?
N7 Zn2 N4 115.6(2) . . ?
O7 Zn2 O2 105.17(19) 4_655 . ?
N7 Zn2 O2 119.2(2) . . ?
N4 Zn2 O2 106.24(19) . . ?
O13 Zn3 O8 103.8(2) . 7_755 ?
O13 Zn3 N10 116.8(2) . . ?
O8 Zn3 N10 109.2(2) 7_755 . ?
O13 Zn3 N12 100.6(2) . 5_786 ?
O8 Zn3 N12 111.4(2) 7_755 5_786 ?
N10 Zn3 N12 114.5(2) . 5_786 ?
C31 N1 C32 106.0(5) . . ?
C31 N1 Zn1 127.6(5) . . ?
C32 N1 Zn1 124.4(4) . . ?
C31 N2 C33 105.8(5) . . ?
C31 N2 C34 125.9(5) . . ?
C33 N2 C34 127.9(5) . . ?
C43 N3 C44 106.5(5) . . ?
C43 N3 C36 124.8(5) . . ?
C44 N3 C36 128.7(5) . . ?
C43 N4 C45 106.1(5) . . ?
C43 N4 Zn2 124.5(4) . . ?
C45 N4 Zn2 129.4(4) . . ?
C40 N5 C42 105.8(6) . . ?
C40 N5 C38 127.1(5) . . ?
C42 N5 C38 127.1(6) . . ?
C40 N6 C41 103.9(6) . . ?
C40 N6 Zn1 125.8(5) . 6_556 ?
C41 N6 Zn1 128.6(5) . 6_556 ?
C46 N7 C47 105.9(5) . . ?
C46 N7 Zn2 124.0(4) . . ?
C47 N7 Zn2 126.1(4) . . ?
C46 N8 C48 105.6(5) . . ?
C46 N8 C49 126.6(5) . . ?
C48 N8 C49 127.6(5) . . ?
C55 N9 C56 107.9(5) . . ?
C55 N9 C53 126.1(6) . . ?
C56 N9 C53 126.0(6) . . ?
C55 N10 C57 104.2(5) . . ?
C55 N10 Zn3 134.3(5) . . ?
C57 N10 Zn3 120.4(4) . . ?
C58 N11 C60 107.1(5) . . ?
C58 N11 C51 123.5(5) . . ?
C60 N11 C51 129.3(6) . . ?
C58 N12 C59 105.4(6) . . ?
C58 N12 Zn3 129.2(5) . 5_786 ?
C59 N12 Zn3 124.7(4) . 5_786 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 983517'
#######################################################################
#
#                 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            'C60 H42 N12 O15 Zn2'
_chemical_formula_weight         1301.80

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.5481(6)
_cell_length_b                   10.8878(10)
_cell_length_c                   19.0460(18)
_cell_angle_alpha                79.948(8)
_cell_angle_beta                 79.570(8)
_cell_angle_gamma                73.077(8)
_cell_volume                     1460.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3514
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.86

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10345
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8154
_reflns_number_gt                7027
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1049P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_number_reflns         8154
_refine_ls_number_parameters     802
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.1531(12) 0.5283(8) -0.8920(4) 0.0245(18) Uani 1 1 d . . .
C2 C 0.2883(12) 0.3029(8) -0.7795(5) 0.028(2) Uani 1 1 d . . .
C3 C 0.0310(11) 0.4449(7) -0.8549(5) 0.0270(18) Uani 1 1 d . . .
C4 C 0.0945(11) 0.3425(8) -0.8008(4) 0.0266(18) Uani 1 1 d . . .
C5 C -0.0280(11) 0.2728(7) -0.7643(5) 0.0266(18) Uani 1 1 d . . .
C6 C -0.2096(13) 0.2984(9) -0.7809(6) 0.045(3) Uani 1 1 d . . .
H6 H -0.2914 0.2521 -0.7546 0.054 Uiso 1 1 calc R . .
C7 C -0.2642(13) 0.3913(10) -0.8356(6) 0.052(3) Uani 1 1 d . . .
H7 H -0.3816 0.4045 -0.8489 0.062 Uiso 1 1 calc R . .
C8 C -0.1485(13) 0.4682(9) -0.8726(6) 0.045(2) Uani 1 1 d . . .
H8 H -0.1907 0.5343 -0.9087 0.053 Uiso 1 1 calc R . .
C9 C 0.0373(10) 0.0551(8) -0.6986(5) 0.0298(19) Uani 1 1 d . . .
C10 C 0.0261(13) -0.0039(9) -0.7560(5) 0.043(2) Uani 1 1 d . . .
H10 H -0.0015 0.0446 -0.7999 0.051 Uiso 1 1 calc R . .
C11 C 0.0572(13) -0.1368(8) -0.7460(5) 0.036(2) Uani 1 1 d . . .
H11 H 0.0501 -0.1782 -0.7838 0.044 Uiso 1 1 calc R . .
C12 C 0.0995(12) -0.2114(8) -0.6794(5) 0.037(2) Uani 1 1 d . . .
C13 C 0.1021(13) -0.1467(9) -0.6220(5) 0.040(2) Uani 1 1 d . . .
H13 H 0.1256 -0.1944 -0.5776 0.048 Uiso 1 1 calc R . .
C14 C 0.0710(13) -0.0152(8) -0.6301(5) 0.038(2) Uani 1 1 d . . .
H14 H 0.0718 0.0269 -0.5918 0.046 Uiso 1 1 calc R . .
C15 C 0.1501(14) -0.3546(9) -0.6710(6) 0.043(2) Uani 1 1 d . . .
C16 C 0.8913(13) 1.0650(8) -1.3933(5) 0.030(2) Uani 1 1 d . . .
C17 C 0.7976(10) 0.8849(8) -1.2597(4) 0.0265(18) Uani 1 1 d . . .
C18 C 1.0300(11) 0.9953(7) -1.3440(4) 0.0243(17) Uani 1 1 d . . .
C19 C 0.9881(10) 0.9134(7) -1.2804(4) 0.0240(17) Uani 1 1 d . . .
C20 C 1.1310(11) 0.8454(7) -1.2409(4) 0.0272(18) Uani 1 1 d . . .
C21 C 1.3093(11) 0.8658(8) -1.2589(5) 0.032(2) Uani 1 1 d . . .
H21 H 1.4020 0.8234 -1.2302 0.039 Uiso 1 1 calc R . .
C22 C 1.3454(11) 0.9470(8) -1.3179(5) 0.039(2) Uani 1 1 d . . .
H22 H 1.4628 0.9625 -1.3288 0.047 Uiso 1 1 calc R . .
C23 C 1.2110(12) 1.0084(8) -1.3628(5) 0.036(2) Uani 1 1 d . . .
H23 H 1.2421 1.0584 -1.4056 0.044 Uiso 1 1 calc R . .
C24 C 1.1876(12) 0.6289(8) -1.1752(5) 0.0319(19) Uani 1 1 d . . .
C25 C 1.3085(12) 0.5742(8) -1.2295(5) 0.0319(19) Uani 1 1 d . . .
H25 H 1.3325 0.6243 -1.2732 0.038 Uiso 1 1 calc R . .
C26 C 1.3969(12) 0.4431(8) -1.2201(5) 0.034(2) Uani 1 1 d . . .
H26 H 1.4827 0.4064 -1.2573 0.041 Uiso 1 1 calc R . .
C27 C 1.3607(11) 0.3654(8) -1.1565(4) 0.0280(18) Uani 1 1 d . . .
C28 C 1.2339(12) 0.4256(8) -1.1005(5) 0.035(2) Uani 1 1 d . . .
H28 H 1.2063 0.3764 -1.0569 0.042 Uiso 1 1 calc R . .
C29 C 1.1507(12) 0.5570(8) -1.1100(4) 0.0307(19) Uani 1 1 d . . .
H29 H 1.0702 0.5968 -1.0725 0.037 Uiso 1 1 calc R . .
C30 C 1.4504(11) 0.2251(8) -1.1452(5) 0.0313(19) Uani 1 1 d . . .
C31 C 0.1422(12) 0.9703(8) -1.0668(5) 0.033(2) Uani 1 1 d . . .
H31 H 0.2588 0.9849 -1.0839 0.039 Uiso 1 1 calc R . .
C32 C -0.0732(14) 0.8874(9) -1.0109(6) 0.048(3) Uani 1 1 d . . .
H32 H -0.1360 0.8328 -0.9800 0.058 Uiso 1 1 calc R . .
C33 C -0.1545(12) 0.9981(9) -1.0515(6) 0.053(3) Uani 1 1 d . . .
H33 H -0.2813 1.0304 -1.0553 0.064 Uiso 1 1 calc R . .
C34 C -0.0440(12) 1.1733(7) -1.1292(5) 0.0295(19) Uani 1 1 d . . .
C35 C 0.0547(11) 1.1820(7) -1.1982(4) 0.0268(18) Uani 1 1 d . . .
H35 H 0.1396 1.1096 -1.2158 0.032 Uiso 1 1 calc R . .
C36 C 0.0216(11) 1.3040(8) -1.2404(4) 0.0291(18) Uani 1 1 d . . .
C37 C -0.0957(10) 1.4136(7) -1.2129(4) 0.0246(17) Uani 1 1 d . . .
H37 H -0.1134 1.4940 -1.2410 0.030 Uiso 1 1 calc R . .
C38 C -0.1861(11) 1.4019(7) -1.1431(4) 0.0250(17) Uani 1 1 d . . .
C39 C -0.1588(10) 1.2815(7) -1.1003(4) 0.0248(17) Uani 1 1 d . . .
H39 H -0.2172 1.2746 -1.0530 0.030 Uiso 1 1 calc R . .
C40 C -0.3017(12) 1.6409(7) -1.1416(5) 0.031(2) Uani 1 1 d . . .
H40 H -0.2293 1.6673 -1.1833 0.037 Uiso 1 1 calc R . .
C41 C -0.4251(12) 1.7166(8) -1.0980(5) 0.033(2) Uani 1 1 d . . .
H41 H -0.4548 1.8066 -1.1046 0.040 Uiso 1 1 calc R . .
C42 C -0.4258(10) 1.5191(7) -1.0522(4) 0.0229(17) Uani 1 1 d . . .
H42 H -0.4521 1.4470 -1.0229 0.028 Uiso 1 1 calc R . .
C43 C 0.3003(11) 1.2644(7) -1.3325(4) 0.0248(18) Uani 1 1 d . . .
H43 H 0.3829 1.2133 -1.3014 0.030 Uiso 1 1 calc R . .
C44 C 0.1827(13) 1.3695(10) -1.4277(5) 0.049(3) Uani 1 1 d . . .
H44 H 0.1706 1.4027 -1.4756 0.059 Uiso 1 1 calc R . .
C45 C 0.0411(14) 1.3847(11) -1.3703(5) 0.054(3) Uani 1 1 d . . .
H45 H -0.0824 1.4331 -1.3717 0.064 Uiso 1 1 calc R . .
C46 C 0.6020(11) 1.0089(8) -1.5417(5) 0.0289(18) Uani 1 1 d . . .
H46 H 0.6686 0.9391 -1.5128 0.035 Uiso 1 1 calc R . .
C47 C 0.4525(16) 1.2014(9) -1.5818(5) 0.044(3) Uani 1 1 d . . .
H47 H 0.3999 1.2905 -1.5860 0.053 Uiso 1 1 calc R . .
C48 C 0.4432(16) 1.1216(9) -1.6283(6) 0.047(3) Uani 1 1 d . . .
H48 H 0.3815 1.1448 -1.6687 0.056 Uiso 1 1 calc R . .
C49 C 0.5748(11) 0.8859(7) -1.6357(4) 0.0250(17) Uani 1 1 d . . .
C50 C 0.6244(12) 0.7647(8) -1.5991(4) 0.0294(18) Uani 1 1 d . . .
H50 H 0.6418 0.7535 -1.5510 0.035 Uiso 1 1 calc R . .
C51 C 0.6484(13) 0.6589(8) -1.6336(5) 0.033(2) Uani 1 1 d . . .
C52 C 0.6201(12) 0.6701(8) -1.7048(4) 0.0318(19) Uani 1 1 d . . .
H52 H 0.6372 0.5974 -1.7273 0.038 Uiso 1 1 calc R . .
C53 C 0.5651(11) 0.7948(8) -1.7410(4) 0.0317(19) Uani 1 1 d . . .
C54 C 0.5425(11) 0.9030(7) -1.7069(4) 0.0256(17) Uani 1 1 d . . .
H54 H 0.5061 0.9859 -1.7315 0.031 Uiso 1 1 calc R . .
C55 C 0.4477(12) 0.7376(8) -1.8412(5) 0.027(2) Uani 1 1 d . . .
H55 H 0.4360 0.6567 -1.8188 0.033 Uiso 1 1 calc R . .
C56 C 0.4417(16) 0.9041(9) -1.9169(5) 0.047(3) Uani 1 1 d . . .
H56 H 0.4274 0.9612 -1.9592 0.056 Uiso 1 1 calc R . .
C57 C 0.5088(15) 0.9229(9) -1.8605(5) 0.044(2) Uani 1 1 d . . .
H57 H 0.5418 0.9964 -1.8552 0.053 Uiso 1 1 calc R . .
C58 C 0.8569(15) 0.4374(9) -1.6133(6) 0.051(3) Uani 1 1 d . . .
H58 H 0.9467 0.4426 -1.6533 0.061 Uiso 1 1 calc R . .
N9 N 0.6988(10) 0.3598(7) -1.5144(4) 0.0300(17) Uani 1 1 d . . .
C60 C 0.6103(12) 0.4789(8) -1.5367(5) 0.032(2) Uani 1 1 d . . .
H60 H 0.4948 0.5227 -1.5142 0.039 Uiso 1 1 calc R . .
N1 N 0.1173(9) 0.8694(7) -1.0229(4) 0.0294(16) Uani 1 1 d . . .
N2 N -0.0197(9) 1.0515(6) -1.0848(4) 0.0269(15) Uani 1 1 d . . .
N3 N 0.3474(9) 1.2955(7) -1.4013(4) 0.0271(16) Uani 1 1 d . . .
N4 N 0.1163(9) 1.3162(7) -1.3123(4) 0.0281(16) Uani 1 1 d . . .
N5 N -0.3013(8) 1.5143(6) -1.1133(3) 0.0233(14) Uani 1 1 d . . .
N7 N 0.5535(10) 1.1278(7) -1.5271(4) 0.0304(17) Uani 1 1 d . . .
N8 N 0.5461(10) 0.9975(6) -1.6025(3) 0.0284(15) Uani 1 1 d . . .
C59 C 0.8551(13) 0.3337(9) -1.5615(6) 0.048(3) Uani 1 1 d . . .
H59 H 0.9488 0.2562 -1.5593 0.057 Uiso 1 1 calc R . .
N10 N 0.7027(10) 0.5301(6) -1.5945(4) 0.0326(16) Uani 1 1 d . . .
N11 N 0.3977(10) 0.7897(7) -1.9031(4) 0.0271(16) Uani 1 1 d . . .
N12 N 0.5194(10) 0.8152(7) -1.8127(4) 0.0276(16) Uani 1 1 d . . .
N6 N -0.5055(9) 1.6413(6) -1.0397(4) 0.0247(15) Uani 1 1 d . . .
O1 O 0.0772(8) 0.6328(6) -0.9286(4) 0.0446(17) Uani 1 1 d . . .
O2 O 0.3237(9) 0.4960(7) -0.8886(4) 0.0503(19) Uani 1 1 d . . .
O3 O 0.4014(8) 0.2084(5) -0.8021(3) 0.0349(14) Uani 1 1 d . . .
O4 O 0.3193(8) 0.3673(5) -0.7340(3) 0.0335(14) Uani 1 1 d . . .
O5 O 0.0281(8) 0.1869(5) -0.7040(3) 0.0342(14) Uani 1 1 d . . .
O6 O 0.1589(10) -0.4050(6) -0.7292(3) 0.0458(16) Uani 1 1 d . . .
O7 O 0.1827(13) -0.4186(7) -0.6119(4) 0.066(2) Uani 1 1 d D . .
H7A H 0.2278 -0.4965 -0.5937 0.099 Uiso 1 1 d RD . .
O8 O 0.9435(10) 1.0767(8) -1.4592(4) 0.063(2) Uani 1 1 d . . .
O9 O 0.7213(9) 1.1114(6) -1.3671(3) 0.0414(16) Uani 1 1 d . . .
O10 O 0.7776(9) 0.7993(6) -1.2909(4) 0.0467(17) Uani 1 1 d . . .
O11 O 0.6843(8) 0.9399(6) -1.2126(3) 0.0416(15) Uani 1 1 d . . .
O12 O 1.0891(7) 0.7618(5) -1.1797(3) 0.0308(13) Uani 1 1 d . . .
O13 O 1.5618(10) 0.1833(6) -1.2039(4) 0.0480(17) Uani 1 1 d D . .
H13A H 1.6051 0.1041 -1.1873 0.072 Uiso 1 1 d RD . .
O14 O 1.4198(9) 0.1545(6) -1.0899(4) 0.0437(16) Uani 1 1 d . . .
O15 O -0.4800(14) 1.2319(8) -0.9614(4) 0.080(3) Uani 1 1 d D . .
H15A H -0.3759 1.1750 -0.9578 0.120 Uiso 1 1 d RD . .
H15B H -0.5343 1.2456 -0.9191 0.120 Uiso 1 1 d RD . .
Zn1 Zn 0.28364(9) 0.71336(7) -0.96788(5) 0.0235(2) Uani 1 1 d . . .
Zn2 Zn 0.60719(9) 1.21560(7) -1.45164(5) 0.0235(2) 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 O2 1.243(10) . ?
C1 O1 1.263(10) . ?
C1 C3 1.484(11) . ?
C1 Zn1 2.597(8) . ?
C2 O3 1.218(10) . ?
C2 O4 1.296(10) . ?
C2 C4 1.509(11) . ?
C3 C8 1.396(12) . ?
C3 C4 1.414(11) . ?
C4 C5 1.380(11) . ?
C5 O5 1.395(10) . ?
C5 C6 1.400(12) . ?
C6 C7 1.350(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.388(13) . ?
C9 O5 1.402(10) . ?
C9 C14 1.418(12) . ?
C10 C11 1.382(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.417(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(13) . ?
C12 C15 1.481(13) . ?
C13 C14 1.367(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O7 1.241(12) . ?
C15 O6 1.302(12) . ?
C16 O8 1.243(11) . ?
C16 O9 1.276(11) . ?
C16 C18 1.482(11) . ?
C16 Zn2 2.589(9) . ?
C17 O11 1.227(10) . ?
C17 O10 1.246(10) . ?
C17 C19 1.527(10) . ?
C18 C23 1.390(11) . ?
C18 C19 1.419(11) . ?
C19 C20 1.382(11) . ?
C20 O12 1.397(10) . ?
C20 C21 1.399(11) . ?
C21 C22 1.341(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.347(12) . ?
C24 C29 1.377(12) . ?
C24 O12 1.417(10) . ?
C25 C26 1.383(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(12) . ?
C27 C30 1.474(11) . ?
C28 C29 1.379(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O14 1.220(10) . ?
C30 O13 1.333(11) . ?
C31 N1 1.298(11) . ?
C31 N2 1.345(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(13) . ?
C32 N1 1.374(12) . ?
C32 H32 0.9300 . ?
C33 N2 1.326(11) . ?
C33 H33 0.9300 . ?
C34 C39 1.378(11) . ?
C34 C35 1.391(12) . ?
C34 N2 1.425(10) . ?
C35 C36 1.407(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.384(11) . ?
C36 N4 1.429(10) . ?
C37 C38 1.383(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.398(11) . ?
C38 N5 1.422(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.324(12) . ?
C40 N5 1.389(10) . ?
C40 H40 0.9300 . ?
C41 N6 1.414(10) . ?
C41 H41 0.9300 . ?
C42 N6 1.334(10) . ?
C42 N5 1.355(9) . ?
C42 H42 0.9300 . ?
C43 N3 1.305(10) . ?
C43 N4 1.349(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(13) . ?
C44 N3 1.397(11) . ?
C44 H44 0.9300 . ?
C45 N4 1.340(11) . ?
C45 H45 0.9300 . ?
C46 N7 1.304(10) . ?
C46 N8 1.339(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.368(14) . ?
C47 N7 1.397(11) . ?
C47 H47 0.9300 . ?
C48 N8 1.402(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(11) . ?
C49 C54 1.392(10) . ?
C49 N8 1.409(10) . ?
C50 C51 1.376(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(12) . ?
C51 N10 1.449(11) . ?
C52 C53 1.393(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.397(11) . ?
C53 N12 1.433(10) . ?
C54 H54 0.9300 . ?
C55 N11 1.288(11) . ?
C55 N12 1.354(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.337(12) . ?
C56 N11 1.351(11) . ?
C56 H56 0.9300 . ?
C57 N12 1.344(11) . ?
C57 H57 0.9300 . ?
C58 N10 1.339(12) . ?
C58 C59 1.365(13) . ?
C58 H58 0.9300 . ?
N9 C60 1.308(11) . ?
N9 C59 1.337(11) . ?
N9 Zn2 2.013(7) 1_545 ?
C60 N10 1.321(11) . ?
C60 H60 0.9300 . ?
N1 Zn1 2.043(7) . ?
N3 Zn2 2.034(7) . ?
N7 Zn2 2.014(7) . ?
C59 H59 0.9300 . ?
N11 Zn1 2.028(7) 1_554 ?
N6 Zn1 1.970(6) 1_465 ?
O1 Zn1 1.975(6) . ?
O7 H7A 0.8526 . ?
O9 Zn2 1.979(6) . ?
O13 H13A 0.8535 . ?
O15 H15A 0.8532 . ?
O15 H15B 0.8521 . ?
Zn1 N6 1.970(6) 1_645 ?
Zn1 N11 2.028(7) 1_556 ?
Zn2 N9 2.013(7) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 121.1(8) . . ?
O2 C1 C3 121.6(7) . . ?
O1 C1 C3 117.3(7) . . ?
O2 C1 Zn1 73.7(5) . . ?
O1 C1 Zn1 47.4(4) . . ?
C3 C1 Zn1 164.7(6) . . ?
O3 C2 O4 124.1(8) . . ?
O3 C2 C4 118.6(7) . . ?
O4 C2 C4 117.1(7) . . ?
C8 C3 C4 119.6(7) . . ?
C8 C3 C1 120.0(7) . . ?
C4 C3 C1 120.4(7) . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 C2 116.8(7) . . ?
C3 C4 C2 124.8(7) . . ?
C4 C5 O5 116.9(7) . . ?
C4 C5 C6 121.9(8) . . ?
O5 C5 C6 120.7(7) . . ?
C7 C6 C5 118.9(8) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 119.4(9) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 O5 123.4(7) . . ?
C10 C9 C14 122.4(8) . . ?
O5 C9 C14 114.0(7) . . ?
C11 C10 C9 118.0(9) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 121.4(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.5(8) . . ?
C13 C12 C15 120.3(9) . . ?
C11 C12 C15 121.1(8) . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 118.2(8) . . ?
C13 C14 H14 120.9 . . ?
C9 C14 H14 120.9 . . ?
O7 C15 O6 124.3(9) . . ?
O7 C15 C12 120.4(9) . . ?
O6 C15 C12 115.3(9) . . ?
O8 C16 O9 121.5(8) . . ?
O8 C16 C18 119.1(8) . . ?
O9 C16 C18 119.4(8) . . ?
O8 C16 Zn2 73.9(5) . . ?
O9 C16 Zn2 48.1(4) . . ?
C18 C16 Zn2 165.7(7) . . ?
O11 C17 O10 125.9(7) . . ?
O11 C17 C19 119.5(7) . . ?
O10 C17 C19 114.5(7) . . ?
C23 C18 C19 119.0(7) . . ?
C23 C18 C16 117.8(7) . . ?
C19 C18 C16 123.2(7) . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 C17 119.0(7) . . ?
C18 C19 C17 121.9(7) . . ?
C19 C20 O12 117.9(7) . . ?
C19 C20 C21 121.1(8) . . ?
O12 C20 C21 120.8(7) . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.3(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 120.1(8) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C25 C24 C29 121.3(8) . . ?
C25 C24 O12 123.9(7) . . ?
C29 C24 O12 114.8(7) . . ?
C24 C25 C26 119.6(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.6(8) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 117.5(7) . . ?
C26 C27 C30 122.8(8) . . ?
C28 C27 C30 119.7(7) . . ?
C29 C28 C27 120.3(8) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C24 C29 C28 119.7(8) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
O14 C30 O13 123.9(8) . . ?
O14 C30 C27 124.0(8) . . ?
O13 C30 C27 112.0(7) . . ?
N1 C31 N2 112.4(7) . . ?
N1 C31 H31 123.8 . . ?
N2 C31 H31 123.8 . . ?
C33 C32 N1 108.8(8) . . ?
C33 C32 H32 125.6 . . ?
N1 C32 H32 125.6 . . ?
N2 C33 C32 107.3(8) . . ?
N2 C33 H33 126.4 . . ?
C32 C33 H33 126.4 . . ?
C39 C34 C35 121.7(7) . . ?
C39 C34 N2 118.2(7) . . ?
C35 C34 N2 120.0(7) . . ?
C34 C35 C36 117.7(7) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C37 C36 C35 121.5(7) . . ?
C37 C36 N4 119.1(7) . . ?
C35 C36 N4 119.4(7) . . ?
C38 C37 C36 119.0(7) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 120.8(7) . . ?
C37 C38 N5 119.7(7) . . ?
C39 C38 N5 119.4(7) . . ?
C34 C39 C38 119.1(7) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 N5 106.7(7) . . ?
C41 C40 H40 126.7 . . ?
N5 C40 H40 126.7 . . ?
C40 C41 N6 110.3(7) . . ?
C40 C41 H41 124.8 . . ?
N6 C41 H41 124.8 . . ?
N6 C42 N5 110.9(6) . . ?
N6 C42 H42 124.6 . . ?
N5 C42 H42 124.6 . . ?
N3 C43 N4 111.2(7) . . ?
N3 C43 H43 124.4 . . ?
N4 C43 H43 124.4 . . ?
C45 C44 N3 107.9(8) . . ?
C45 C44 H44 126.1 . . ?
N3 C44 H44 126.1 . . ?
N4 C45 C44 106.5(8) . . ?
N4 C45 H45 126.7 . . ?
C44 C45 H45 126.7 . . ?
N7 C46 N8 113.2(7) . . ?
N7 C46 H46 123.4 . . ?
N8 C46 H46 123.4 . . ?
C48 C47 N7 109.2(8) . . ?
C48 C47 H47 125.4 . . ?
N7 C47 H47 125.4 . . ?
C47 C48 N8 105.7(8) . . ?
C47 C48 H48 127.1 . . ?
N8 C48 H48 127.1 . . ?
C50 C49 C54 120.3(7) . . ?
C50 C49 N8 121.7(7) . . ?
C54 C49 N8 117.9(7) . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 122.6(8) . . ?
C50 C51 N10 119.2(8) . . ?
C52 C51 N10 118.1(8) . . ?
C51 C52 C53 117.2(8) . . ?
C51 C52 H52 121.4 . . ?
C53 C52 H52 121.4 . . ?
C52 C53 C54 120.8(8) . . ?
C52 C53 N12 120.7(8) . . ?
C54 C53 N12 118.3(7) . . ?
C49 C54 C53 119.5(8) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
N11 C55 N12 111.5(8) . . ?
N11 C55 H55 124.2 . . ?
N12 C55 H55 124.2 . . ?
C57 C56 N11 109.7(8) . . ?
C57 C56 H56 125.2 . . ?
N11 C56 H56 125.2 . . ?
C56 C57 N12 106.9(8) . . ?
C56 C57 H57 126.6 . . ?
N12 C57 H57 126.6 . . ?
N10 C58 C59 105.8(8) . . ?
N10 C58 H58 127.1 . . ?
C59 C58 H58 127.1 . . ?
C60 N9 C59 104.6(7) . . ?
C60 N9 Zn2 131.4(6) . 1_545 ?
C59 N9 Zn2 120.6(6) . 1_545 ?
N9 C60 N10 112.7(7) . . ?
N9 C60 H60 123.6 . . ?
N10 C60 H60 123.6 . . ?
C31 N1 C32 104.7(7) . . ?
C31 N1 Zn1 135.9(6) . . ?
C32 N1 Zn1 119.2(6) . . ?
C33 N2 C31 106.7(7) . . ?
C33 N2 C34 126.2(7) . . ?
C31 N2 C34 127.1(7) . . ?
C43 N3 C44 105.9(7) . . ?
C43 N3 Zn2 121.3(5) . . ?
C44 N3 Zn2 132.0(6) . . ?
C45 N4 C43 108.3(7) . . ?
C45 N4 C36 126.3(7) . . ?
C43 N4 C36 125.3(7) . . ?
C42 N5 C40 107.5(6) . . ?
C42 N5 C38 127.3(6) . . ?
C40 N5 C38 125.2(6) . . ?
C46 N7 C47 105.5(7) . . ?
C46 N7 Zn2 134.4(6) . . ?
C47 N7 Zn2 120.0(6) . . ?
C46 N8 C48 106.3(7) . . ?
C46 N8 C49 129.3(7) . . ?
C48 N8 C49 124.3(7) . . ?
N9 C59 C58 110.0(9) . . ?
N9 C59 H59 125.0 . . ?
C58 C59 H59 125.0 . . ?
C60 N10 C58 106.7(7) . . ?
C60 N10 C51 128.1(7) . . ?
C58 N10 C51 125.1(8) . . ?
C55 N11 C56 105.9(7) . . ?
C55 N11 Zn1 127.0(6) . 1_554 ?
C56 N11 Zn1 127.1(6) . 1_554 ?
C57 N12 C55 105.9(7) . . ?
C57 N12 C53 127.4(7) . . ?
C55 N12 C53 125.9(7) . . ?
C42 N6 C41 104.6(6) . . ?
C42 N6 Zn1 130.5(5) . 1_465 ?
C41 N6 Zn1 124.2(5) . 1_465 ?
C1 O1 Zn1 104.4(5) . . ?
C5 O5 C9 121.1(6) . . ?
C15 O7 H7A 140.0 . . ?
C16 O9 Zn2 103.2(5) . . ?
C20 O12 C24 119.1(6) . . ?
C30 O13 H13A 99.4 . . ?
H15A O15 H15B 108.3 . . ?
N6 Zn1 O1 123.7(3) 1_645 . ?
N6 Zn1 N11 104.6(3) 1_645 1_556 ?
O1 Zn1 N11 120.9(3) . 1_556 ?
N6 Zn1 N1 105.5(3) 1_645 . ?
O1 Zn1 N1 93.7(3) . . ?
N11 Zn1 N1 105.0(3) 1_556 . ?
N6 Zn1 C1 109.7(3) 1_645 . ?
O1 Zn1 C1 28.1(3) . . ?
N11 Zn1 C1 108.9(3) 1_556 . ?
N1 Zn1 C1 121.8(3) . . ?
O9 Zn2 N9 124.4(3) . 1_565 ?
O9 Zn2 N7 120.3(3) . . ?
N9 Zn2 N7 100.3(3) 1_565 . ?
O9 Zn2 N3 99.0(3) . . ?
N9 Zn2 N3 107.5(3) 1_565 . ?
N7 Zn2 N3 102.8(3) . . ?
O9 Zn2 C16 28.7(3) . . ?
N9 Zn2 C16 106.1(3) 1_565 . ?
N7 Zn2 C16 109.2(3) . . ?
N3 Zn2 C16 127.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 983518'
#######################################################################
#
#                 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            'C30 H25 Cd1.50 N6 O10'
_chemical_formula_weight         798.16

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y '

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

_cell_length_a                   27.4177(12)
_cell_length_b                   8.2315(3)
_cell_length_c                   13.7691(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.263(5)
_cell_angle_gamma                90.00
_cell_volume                     3098.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2559
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10048
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5169
_reflns_number_gt                4455
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_number_reflns         5169
_refine_ls_number_parameters     429
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.048
_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 0.7204(3) 1.2956(9) -0.7034(7) 0.034(2) Uani 1 1 d . . .
C2 C 0.7917(3) 1.0407(9) -0.6378(5) 0.0238(18) Uani 1 1 d . . .
C3 C 0.7377(3) 1.1717(9) -0.7747(5) 0.0279(16) Uani 1 1 d . . .
C4 C 0.7706(3) 1.0518(9) -0.7405(5) 0.0237(16) Uani 1 1 d . . .
C5 C 0.7823(3) 0.9276(8) -0.8033(5) 0.0259(19) Uani 1 1 d . . .
C6 C 0.7637(3) 0.9280(10) -0.9009(6) 0.041(2) Uani 1 1 d . . .
H6 H 0.7722 0.8462 -0.9430 0.049 Uiso 1 1 calc R . .
C7 C 0.7327(4) 1.0504(11) -0.9337(6) 0.043(2) Uani 1 1 d . . .
H7 H 0.7206 1.0521 -0.9986 0.051 Uiso 1 1 calc R . .
C8 C 0.7193(3) 1.1704(11) -0.8717(6) 0.039(2) Uani 1 1 d . . .
H8 H 0.6977 1.2513 -0.8946 0.047 Uiso 1 1 calc R . .
C9 C 0.8333(3) 0.6937(9) -0.8149(5) 0.0263(18) Uani 1 1 d . . .
C10 C 0.8639(3) 0.7398(11) -0.8864(6) 0.040(2) Uani 1 1 d . . .
H10 H 0.8659 0.8477 -0.9058 0.048 Uiso 1 1 calc R . .
C11 C 0.8917(3) 0.6177(10) -0.9286(7) 0.040(2) Uani 1 1 d . . .
H11 H 0.9127 0.6461 -0.9759 0.048 Uiso 1 1 calc R . .
C12 C 0.8883(3) 0.4551(11) -0.9007(5) 0.0332(17) Uani 1 1 d . . .
C13 C 0.8562(3) 0.4123(9) -0.8307(6) 0.035(2) Uani 1 1 d . . .
H13 H 0.8535 0.3041 -0.8124 0.042 Uiso 1 1 calc R . .
C14 C 0.8281(3) 0.5293(9) -0.7883(6) 0.035(2) Uani 1 1 d . . .
H14 H 0.8062 0.4998 -0.7430 0.042 Uiso 1 1 calc R . .
C15 C 0.9221(3) 0.3342(11) -0.9418(7) 0.037(2) Uani 1 1 d . . .
C16 C 0.6078(3) 1.2376(9) -0.4381(5) 0.0270(18) Uani 1 1 d . . .
H16 H 0.5907 1.3311 -0.4236 0.032 Uiso 1 1 calc R . .
C17 C 0.6594(3) 1.0742(9) -0.4956(6) 0.0328(19) Uani 1 1 d . . .
H17 H 0.6851 1.0352 -0.5295 0.039 Uiso 1 1 calc R . .
C18 C 0.6292(3) 0.9817(11) -0.4455(6) 0.0347(18) Uani 1 1 d . . .
H18 H 0.6307 0.8697 -0.4372 0.042 Uiso 1 1 calc R . .
C19 C 0.5535(3) 1.0502(9) -0.3584(6) 0.0247(18) Uani 1 1 d . . .
C20 C 0.5293(3) 0.9038(9) -0.3779(6) 0.0279(19) Uani 1 1 d . . .
H20 H 0.5415 0.8266 -0.4190 0.034 Uiso 1 1 calc R . .
C21 C 0.4859(3) 0.8775(9) -0.3331(6) 0.0252(17) Uani 1 1 d . . .
C22 C 0.4676(3) 0.9895(10) -0.2714(6) 0.0320(18) Uani 1 1 d . . .
H22 H 0.4392 0.9677 -0.2407 0.038 Uiso 1 1 calc R . .
C23 C 0.4919(3) 1.1345(9) -0.2555(6) 0.0277(18) Uani 1 1 d . . .
C24 C 0.5355(3) 1.1664(9) -0.2988(5) 0.0270(16) Uani 1 1 d . . .
H24 H 0.5520 1.2642 -0.2874 0.032 Uiso 1 1 calc R . .
C25 C 0.4991(3) 1.3752(10) -0.1466(6) 0.035(2) Uani 1 1 d . . .
H25 H 0.5330 1.3841 -0.1433 0.043 Uiso 1 1 calc R . .
C26 C 0.4246(3) 1.4233(10) -0.1290(7) 0.045(2) Uani 1 1 d . . .
H26 H 0.3964 1.4753 -0.1115 0.054 Uiso 1 1 calc R . .
C27 C 0.4247(3) 1.2862(12) -0.1809(7) 0.044(2) Uani 1 1 d . . .
H27 H 0.3977 1.2245 -0.2028 0.053 Uiso 1 1 calc R . .
C28 C 0.4106(3) 0.7112(9) -0.3710(6) 0.0304(19) Uani 1 1 d . . .
H28 H 0.3882 0.7951 -0.3661 0.036 Uiso 1 1 calc R . .
C29 C 0.4800(3) 0.5784(9) -0.3683(6) 0.036(2) Uani 1 1 d . . .
H29 H 0.5129 0.5506 -0.3627 0.043 Uiso 1 1 calc R . .
C30 C 0.4416(3) 0.4803(11) -0.3923(5) 0.0352(17) Uani 1 1 d . . .
H30 H 0.4442 0.3699 -0.4054 0.042 Uiso 1 1 calc R . .
O1 O 0.7413(3) 1.3166(8) -0.6245(5) 0.051(2) Uani 1 1 d . . .
O2 O 0.6814(3) 1.3646(10) -0.7272(6) 0.075(2) Uani 1 1 d U . .
O3 O 0.76687(16) 0.9715(8) -0.5768(3) 0.0301(10) Uani 1 1 d . . .
O4 O 0.8337(2) 1.0941(7) -0.6145(4) 0.0371(14) Uani 1 1 d . . .
O5 O 0.8098(2) 0.8039(6) -0.7606(4) 0.0374(15) Uani 1 1 d . . .
O6 O 0.9320(3) 0.2061(8) -0.8959(5) 0.065(2) Uani 1 1 d . . .
O7 O 0.9419(3) 0.3663(8) -1.0157(5) 0.062(2) Uani 1 1 d . . .
O8 O 0.9131(2) 1.0380(7) -0.7261(5) 0.0537(17) Uani 1 1 d D . .
H8A H 0.8845 1.0395 -0.7068 0.080 Uiso 1 1 d RD . .
H8B H 0.9153 1.0941 -0.7771 0.080 Uiso 1 1 d RD . .
O9 O 0.7049(3) 1.7128(8) -0.6177(7) 0.083(3) Uani 1 1 d D . .
H9A H 0.6902 1.7616 -0.6661 0.124 Uiso 1 1 d RD . .
H9B H 0.7360 1.7169 -0.6214 0.124 Uiso 1 1 d RD . .
O10 O 0.3619(5) 0.8944(17) -0.1764(11) 0.188(7) Uani 1 1 d D . .
H10A H 0.3652 0.8159 -0.1332 0.282 Uiso 1 1 d RD . .
H10B H 0.3455 0.9711 -0.1521 0.282 Uiso 1 1 d RD . .
Cd1 Cd 0.679360(17) 1.46739(5) -0.55856(3) 0.02291(14) Uani 1 1 d . . .
Cd2 Cd 0.5000 1.66793(9) 0.0000 0.0320(2) Uani 1 2 d S . .
N1 N 0.6461(2) 1.2371(8) -0.4887(5) 0.0295(15) Uani 1 1 d . . .
N2 N 0.5954(2) 1.0861(7) -0.4089(4) 0.0254(14) Uani 1 1 d . . .
N3 N 0.4734(2) 1.2543(8) -0.1953(5) 0.0314(16) Uani 1 1 d . . .
N4 N 0.4704(2) 1.4768(9) -0.1053(4) 0.0369(15) Uani 1 1 d . . .
N5 N 0.4596(2) 0.7296(8) -0.3537(5) 0.0307(17) Uani 1 1 d . . .
N6 N 0.3983(2) 0.5633(7) -0.3951(5) 0.0282(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.202(10) . ?
C1 O2 1.234(10) . ?
C1 C3 1.516(11) . ?
C1 Cd1 2.753(8) . ?
C2 O4 1.253(9) . ?
C2 O3 1.256(9) . ?
C2 C4 1.490(11) . ?
C3 C8 1.392(10) . ?
C3 C4 1.394(10) . ?
C4 C5 1.392(9) . ?
C5 O5 1.373(9) . ?
C5 C6 1.401(11) . ?
C6 C7 1.372(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O5 1.369(8) . ?
C9 C10 1.392(11) . ?
C9 C14 1.412(11) . ?
C10 C11 1.412(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(11) . ?
C12 C15 1.498(11) . ?
C13 C14 1.388(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O7 1.217(11) . ?
C15 O6 1.250(10) . ?
C15 Cd2 2.708(9) 3_534 ?
C16 N1 1.303(9) . ?
C16 N2 1.361(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(11) . ?
C17 N1 1.395(9) . ?
C17 H17 0.9300 . ?
C18 N2 1.384(9) . ?
C18 H18 0.9300 . ?
C19 C24 1.376(11) . ?
C19 C20 1.393(10) . ?
C19 N2 1.418(9) . ?
C20 C21 1.396(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(11) . ?
C21 N5 1.432(9) . ?
C22 C23 1.376(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(10) . ?
C23 N3 1.408(9) . ?
C24 H24 0.9300 . ?
C25 N4 1.306(10) . ?
C25 N3 1.366(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.335(12) . ?
C26 N4 1.350(10) . ?
C26 H26 0.9300 . ?
C27 N3 1.388(10) . ?
C27 H27 0.9300 . ?
C28 N6 1.300(10) . ?
C28 N5 1.356(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.348(11) . ?
C29 N5 1.386(10) . ?
C29 H29 0.9300 . ?
C30 N6 1.368(9) . ?
C30 H30 0.9300 . ?
O1 Cd1 2.340(6) . ?
O2 Cd1 2.476(8) . ?
O3 Cd1 2.290(4) 4_644 ?
O4 Cd1 2.650(5) 4_644 ?
O6 Cd2 2.456(6) 3_534 ?
O7 Cd2 2.281(6) 3_534 ?
O8 H8A 0.8456 . ?
O8 H8B 0.8466 . ?
O9 Cd1 2.306(6) . ?
O9 H9A 0.8534 . ?
O9 H9B 0.8590 . ?
O10 H10A 0.8779 . ?
O10 H10B 0.8581 . ?
Cd1 O3 2.290(4) 4_654 ?
Cd1 N6 2.316(6) 2_664 ?
Cd1 N1 2.341(6) . ?
Cd1 O4 2.650(5) 4_654 ?
Cd2 N4 2.249(7) . ?
Cd2 N4 2.249(7) 2_655 ?
Cd2 O7 2.281(6) 4_664 ?
Cd2 O7 2.281(6) 3_466 ?
Cd2 O6 2.456(6) 3_466 ?
Cd2 O6 2.456(6) 4_664 ?
Cd2 C15 2.708(9) 3_466 ?
Cd2 C15 2.708(9) 4_664 ?
N6 Cd1 2.316(6) 2_644 ?

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 121.3(8) . . ?
O1 C1 C3 122.1(7) . . ?
O2 C1 C3 116.4(8) . . ?
O1 C1 Cd1 57.6(4) . . ?
O2 C1 Cd1 64.1(5) . . ?
C3 C1 Cd1 168.3(5) . . ?
O4 C2 O3 121.4(7) . . ?
O4 C2 C4 120.5(7) . . ?
O3 C2 C4 118.1(7) . . ?
C8 C3 C4 119.8(7) . . ?
C8 C3 C1 121.2(7) . . ?
C4 C3 C1 118.9(7) . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 C2 116.9(7) . . ?
C3 C4 C2 124.0(6) . . ?
O5 C5 C4 115.1(7) . . ?
O5 C5 C6 124.2(6) . . ?
C4 C5 C6 120.6(7) . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.7(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.4(8) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
O5 C9 C10 122.6(7) . . ?
O5 C9 C14 115.6(7) . . ?
C10 C9 C14 121.6(7) . . ?
C9 C10 C11 117.9(8) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 C15 118.5(7) . . ?
C13 C12 C15 122.2(8) . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 119.0(7) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
O7 C15 O6 120.9(8) . . ?
O7 C15 C12 119.9(8) . . ?
O6 C15 C12 119.1(8) . . ?
O7 C15 Cd2 56.8(5) . 3_534 ?
O6 C15 Cd2 65.0(5) . 3_534 ?
C12 C15 Cd2 166.0(6) . 3_534 ?
N1 C16 N2 112.5(6) . . ?
N1 C16 H16 123.7 . . ?
N2 C16 H16 123.7 . . ?
C18 C17 N1 109.5(7) . . ?
C18 C17 H17 125.3 . . ?
N1 C17 H17 125.3 . . ?
C17 C18 N2 106.7(7) . . ?
C17 C18 H18 126.6 . . ?
N2 C18 H18 126.6 . . ?
C24 C19 C20 121.9(7) . . ?
C24 C19 N2 119.2(7) . . ?
C20 C19 N2 118.6(7) . . ?
C19 C20 C21 117.3(7) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C22 C21 C20 122.1(7) . . ?
C22 C21 N5 119.4(7) . . ?
C20 C21 N5 118.5(7) . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 121.0(7) . . ?
C22 C23 N3 120.6(7) . . ?
C24 C23 N3 118.4(7) . . ?
C19 C24 C23 118.6(7) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N4 C25 N3 112.0(7) . . ?
N4 C25 H25 124.0 . . ?
N3 C25 H25 124.0 . . ?
C27 C26 N4 111.4(8) . . ?
C27 C26 H26 124.3 . . ?
N4 C26 H26 124.3 . . ?
C26 C27 N3 106.1(8) . . ?
C26 C27 H27 126.9 . . ?
N3 C27 H27 126.9 . . ?
N6 C28 N5 112.6(7) . . ?
N6 C28 H28 123.7 . . ?
N5 C28 H28 123.7 . . ?
C30 C29 N5 105.0(7) . . ?
C30 C29 H29 127.5 . . ?
N5 C29 H29 127.5 . . ?
C29 C30 N6 111.5(8) . . ?
C29 C30 H30 124.2 . . ?
N6 C30 H30 124.2 . . ?
C1 O1 Cd1 96.7(5) . . ?
C1 O2 Cd1 89.3(6) . . ?
C2 O3 Cd1 101.7(5) . 4_644 ?
C2 O4 Cd1 84.8(4) . 4_644 ?
C9 O5 C5 121.6(6) . . ?
C15 O6 Cd2 87.6(5) . 3_534 ?
C15 O7 Cd2 96.7(6) . 3_534 ?
H8A O8 H8B 112.2 . . ?
Cd1 O9 H9A 123.4 . . ?
Cd1 O9 H9B 112.7 . . ?
H9A O9 H9B 110.4 . . ?
H10A O10 H10B 107.9 . . ?
O3 Cd1 O9 94.6(3) 4_654 . ?
O3 Cd1 N6 138.0(2) 4_654 2_664 ?
O9 Cd1 N6 84.3(3) . 2_664 ?
O3 Cd1 O1 83.2(2) 4_654 . ?
O9 Cd1 O1 94.5(3) . . ?
N6 Cd1 O1 138.8(2) 2_664 . ?
O3 Cd1 N1 85.6(2) 4_654 . ?
O9 Cd1 N1 172.8(3) . . ?
N6 Cd1 N1 90.6(2) 2_664 . ?
O1 Cd1 N1 92.7(2) . . ?
O3 Cd1 O2 135.3(2) 4_654 . ?
O9 Cd1 O2 86.5(3) . . ?
N6 Cd1 O2 86.7(2) 2_664 . ?
O1 Cd1 O2 52.2(2) . . ?
N1 Cd1 O2 98.4(3) . . ?
O3 Cd1 O4 51.98(17) 4_654 4_654 ?
O9 Cd1 O4 92.2(3) . 4_654 ?
N6 Cd1 O4 86.0(2) 2_664 4_654 ?
O1 Cd1 O4 135.1(2) . 4_654 ?
N1 Cd1 O4 82.30(19) . 4_654 ?
O2 Cd1 O4 172.7(2) . 4_654 ?
O3 Cd1 C1 108.9(2) 4_654 . ?
O9 Cd1 C1 92.5(3) . . ?
N6 Cd1 C1 113.1(2) 2_664 . ?
O1 Cd1 C1 25.7(2) . . ?
N1 Cd1 C1 94.3(2) . . ?
O2 Cd1 C1 26.6(2) . . ?
O4 Cd1 C1 160.7(2) 4_654 . ?
N4 Cd2 N4 91.2(4) . 2_655 ?
N4 Cd2 O7 141.0(2) . 4_664 ?
N4 Cd2 O7 102.9(3) 2_655 4_664 ?
N4 Cd2 O7 102.9(3) . 3_466 ?
N4 Cd2 O7 141.0(2) 2_655 3_466 ?
O7 Cd2 O7 88.6(4) 4_664 3_466 ?
N4 Cd2 O6 102.3(2) . 3_466 ?
N4 Cd2 O6 88.0(2) 2_655 3_466 ?
O7 Cd2 O6 114.1(2) 4_664 3_466 ?
O7 Cd2 O6 53.7(2) 3_466 3_466 ?
N4 Cd2 O6 88.0(2) . 4_664 ?
N4 Cd2 O6 102.3(2) 2_655 4_664 ?
O7 Cd2 O6 53.7(2) 4_664 4_664 ?
O7 Cd2 O6 114.1(2) 3_466 4_664 ?
O6 Cd2 O6 165.3(3) 3_466 4_664 ?
N4 Cd2 C15 106.9(3) . 3_466 ?
N4 Cd2 C15 114.7(3) 2_655 3_466 ?
O7 Cd2 C15 99.9(3) 4_664 3_466 ?
O7 Cd2 C15 26.5(2) 3_466 3_466 ?
O6 Cd2 C15 27.5(2) 3_466 3_466 ?
O6 Cd2 C15 139.3(3) 4_664 3_466 ?
N4 Cd2 C15 114.7(3) . 4_664 ?
N4 Cd2 C15 106.9(3) 2_655 4_664 ?
O7 Cd2 C15 26.5(2) 4_664 4_664 ?
O7 Cd2 C15 99.9(3) 3_466 4_664 ?
O6 Cd2 C15 139.3(3) 3_466 4_664 ?
O6 Cd2 C15 27.5(2) 4_664 4_664 ?
C15 Cd2 C15 119.3(4) 3_466 4_664 ?
C16 N1 C17 105.4(6) . . ?
C16 N1 Cd1 124.9(5) . . ?
C17 N1 Cd1 129.7(5) . . ?
C16 N2 C18 105.9(6) . . ?
C16 N2 C19 124.3(6) . . ?
C18 N2 C19 129.6(6) . . ?
C25 N3 C27 105.0(7) . . ?
C25 N3 C23 127.1(7) . . ?
C27 N3 C23 127.6(7) . . ?
C25 N4 C26 105.4(7) . . ?
C25 N4 Cd2 121.9(5) . . ?
C26 N4 Cd2 132.0(6) . . ?
C28 N5 C29 106.2(6) . . ?
C28 N5 C21 127.4(7) . . ?
C29 N5 C21 126.1(6) . . ?
C28 N6 C30 104.7(6) . . ?
C28 N6 Cd1 127.2(5) . 2_644 ?
C30 N6 Cd1 128.0(5) . 2_644 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.105

#===END

_database_code_depnum_ccdc_archive 'CCDC 983519'
