# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  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.
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data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cd N12 O8'
_chemical_formula_weight         751.02

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           Tetragonal
_symmetry_space_group_name_H-M   p_41

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   9.807(9)
_cell_length_b                   9.807(9)
_cell_length_c                   34.426(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3311.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_T_max  0.8711
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20673
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.22
_reflns_number_total             7950
_reflns_number_gt                6305
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
'sadi 0.01 o1 o2 o1 o3 o2 o3 O4 o5 o4 o6 o5 o6 o4b o5b o4b o6b o5b o6b
sadi 0.01 n11 o1 n11 o2 n11 o3 n12 o4 n12 o5 n12 o6 n12 o4b n12 o5b n12 o6b
simu 0.02 0.04 3.8 n12 > o6b
simu 0.02 0.04 3.8 n11 > o3
delu 0.001 n12 o6b
delu 0.001  c18 c19
delu 0.001 c9 c10
delu 0.001 c8 c9
sadi 0.01 c8 c9 c9 c10'
;

_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)+(0.0708P)²+9.7532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(5)
_refine_ls_number_reflns         7950
_refine_ls_number_parameters     457
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1780
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
Cd Cd 0.51022(6) 0.04408(6) 0.54369(6) 0.05170(16) Uani 1 1 d . . .
N1 N 0.3812(7) 0.3742(8) 0.5387(4) 0.072(2) Uani 1 1 d . . .
H1 H 0.3713 0.3890 0.5631 0.086 Uiso 1 1 calc R . .
N2 N 0.4233(8) 0.2563(9) 0.5225(3) 0.065(2) Uani 1 1 d . . .
N3 N 0.5139(7) 0.0613(10) 0.4772(5) 0.052(3) Uani 1 1 d . . .
N4 N 0.5954(8) -0.1564(7) 0.5197(2) 0.0564(19) Uani 1 1 d . . .
N5 N 0.6425(8) -0.2745(7) 0.5331(2) 0.0513(19) Uani 1 1 d . . .
H5 H 0.6468 -0.2951 0.5574 0.062 Uiso 1 1 calc R . .
N6 N 0.1908(8) -0.0876(9) 0.5576(3) 0.071(3) Uani 1 1 d . . .
H6 H 0.1695 -0.0943 0.5334 0.085 Uiso 1 1 calc R . .
N7 N 0.3110(7) -0.0426(8) 0.5697(2) 0.0554(18) Uani 1 1 d . . .
N8 N 0.5261(8) 0.0428(7) 0.6112(5) 0.044(3) Uani 1 1 d . . .
N9 N 0.7214(8) 0.1365(8) 0.5633(2) 0.059(2) Uani 1 1 d . . .
N10 N 0.8338(8) 0.1785(7) 0.5440(4) 0.072(2) Uani 1 1 d . . .
H10A H 0.8405 0.1850 0.5192 0.086 Uiso 1 1 calc R . .
C1 C 0.3086(14) 0.6043(12) 0.5237(5) 0.115(6) Uani 1 1 d . . .
H1C H 0.2202 0.6217 0.5129 0.172 Uiso 1 1 calc R . .
H1D H 0.3717 0.6723 0.5148 0.172 Uiso 1 1 calc R . .
H1E H 0.3033 0.6073 0.5516 0.172 Uiso 1 1 calc R . .
C2 C 0.3580(11) 0.4624(13) 0.5108(5) 0.088(4) Uani 1 1 d . . .
C3 C 0.3811(13) 0.4117(13) 0.4776(5) 0.079(4) Uani 1 1 d . . .
H3 H 0.3701 0.4533 0.4535 0.095 Uiso 1 1 calc R . .
C4 C 0.4276(10) 0.2770(11) 0.4853(3) 0.060(3) Uani 1 1 d . . .
C5 C 0.4660(9) 0.1682(9) 0.4596(3) 0.055(2) Uani 1 1 d . . .
C6 C 0.4685(12) 0.1763(15) 0.4188(4) 0.089(4) Uani 1 1 d . . .
H6A H 0.4412 0.2552 0.4059 0.107 Uiso 1 1 calc R . .
C7 C 0.5119(12) 0.0655(16) 0.3989(4) 0.075(4) Uani 1 1 d . . .
H7 H 0.5071 0.0675 0.3719 0.090 Uiso 1 1 calc R . .
C8 C 0.5602(14) -0.0446(17) 0.4156(4) 0.076(3) Uani 1 1 d DU . .
H8A H 0.5941 -0.1171 0.4011 0.091 Uiso 1 1 calc R . .
C9 C 0.5586(9) -0.0481(11) 0.4574(3) 0.054(2) Uani 1 1 d DU . .
C10 C 0.6056(8) -0.1631(8) 0.4792(3) 0.0459(18) Uani 1 1 d DU . .
C11 C 0.6563(11) -0.2903(11) 0.4704(3) 0.065(3) Uani 1 1 d . . .
H11 H 0.6700 -0.3239 0.4455 0.078 Uiso 1 1 calc R . .
C12 C 0.6831(9) -0.3591(9) 0.5039(4) 0.067(3) Uani 1 1 d . . .
C13 C 0.7348(16) -0.4983(15) 0.5128(5) 0.107(5) Uani 1 1 d . . .
H13A H 0.7148 -0.5205 0.5393 0.160 Uiso 1 1 calc R . .
H13B H 0.8316 -0.5011 0.5087 0.160 Uiso 1 1 calc R . .
H13C H 0.6913 -0.5632 0.4959 0.160 Uiso 1 1 calc R . .
C14 C -0.0375(12) -0.1805(16) 0.5768(6) 0.122(6) Uani 1 1 d . . .
H14A H -0.0762 -0.1335 0.5549 0.183 Uiso 1 1 calc R . .
H14B H -0.0953 -0.1686 0.5990 0.183 Uiso 1 1 calc R . .
H14C H -0.0298 -0.2759 0.5709 0.183 Uiso 1 1 calc R . .
C15 C 0.1076(12) -0.1208(13) 0.5858(5) 0.082(4) Uani 1 1 d . . .
C16 C 0.1798(11) -0.1011(11) 0.6202(4) 0.066(3) Uani 1 1 d . . .
H16 H 0.1500 -0.1203 0.6452 0.079 Uiso 1 1 calc R . .
C17 C 0.3052(9) -0.0467(9) 0.6095(3) 0.061(3) Uani 1 1 d . . .
C18 C 0.4212(11) 0.0039(9) 0.6310(3) 0.056(2) Uani 1 1 d U . .
C19 C 0.4233(18) -0.0009(11) 0.6714(4) 0.078(4) Uani 1 1 d U . .
H19 H 0.3495 -0.0322 0.6859 0.093 Uiso 1 1 calc R . .
C20 C 0.5491(19) 0.0467(14) 0.6897(6) 0.092(4) Uani 1 1 d . . .
H20 H 0.5578 0.0444 0.7166 0.110 Uiso 1 1 calc R . .
C21 C 0.6517(13) 0.0935(11) 0.6679(3) 0.073(3) Uani 1 1 d . . .
H21 H 0.7296 0.1273 0.6799 0.087 Uiso 1 1 calc R . .
C22 C 0.6438(9) 0.0925(8) 0.6268(3) 0.049(2) Uani 1 1 d . . .
C23 C 0.7507(8) 0.1363(10) 0.6002(3) 0.055(2) Uani 1 1 d . . .
C24 C 0.8809(11) 0.1825(12) 0.6058(4) 0.070(3) Uani 1 1 d . . .
H24 H 0.9241 0.1935 0.6296 0.084 Uiso 1 1 calc R . .
C25 C 0.9366(9) 0.2096(11) 0.5701(4) 0.070(3) Uani 1 1 d . . .
C26 C 1.0669(11) 0.2628(14) 0.5592(5) 0.102(5) Uani 1 1 d . . .
H26A H 1.0545 0.3395 0.5422 0.153 Uiso 1 1 calc R . .
H26B H 1.1180 0.1934 0.5459 0.153 Uiso 1 1 calc R . .
H26C H 1.1156 0.2910 0.5820 0.153 Uiso 1 1 calc R . .
N11 N 0.6836(10) 0.4033(11) 0.3830(3) 0.102(4) Uani 1 1 d DU . .
O1 O 0.6682(13) 0.4391(13) 0.4155(3) 0.177(6) Uani 1 1 d DU . .
O2 O 0.6085(17) 0.4412(19) 0.3581(4) 0.205(7) Uani 1 1 d DU . .
O3 O 0.7611(11) 0.3137(11) 0.3755(4) 0.157(5) Uani 1 1 d DU . .
N12 N 0.0995(14) -0.0507(13) 0.4640(4) 0.175(6) Uani 1 1 d DU . .
O4 O 0.053(3) 0.022(3) 0.4401(8) 0.174(8) Uani 0.503(18) 1 d PDU A 1
O5 O 0.030(3) -0.127(3) 0.4816(9) 0.188(9) Uani 0.503(18) 1 d PDU A 1
O6 O 0.2196(16) -0.054(3) 0.4687(8) 0.178(9) Uani 0.503(18) 1 d PDU A 1
O4B O 0.134(3) -0.1557(19) 0.4780(9) 0.172(9) Uani 0.497(18) 1 d PDU A 2
O5B O 0.146(3) 0.0531(19) 0.4756(9) 0.188(9) Uani 0.497(18) 1 d PDU A 2
O6B O -0.007(3) -0.047(3) 0.4465(10) 0.186(8) Uani 0.497(18) 1 d PDU A 2
O1W O 0.8301(12) 0.1843(13) 0.4633(3) 0.124(4) Uani 1 1 d . . .
H1A H 0.8664 0.1195 0.4544 0.187 Uiso 1 1 d R . .
H1B H 0.8076 0.2216 0.4430 0.187 Uiso 1 1 d R . .
O2W O 0.393(2) 0.6629(17) 0.3762(7) 0.288(15) Uani 1 1 d . . .
H2A H 0.4513 0.6061 0.3709 0.433 Uiso 1 1 d R . .
H2B H 0.3668 0.6805 0.3983 0.433 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N4 2.290(8) . ?
Cd N3 2.296(18) . ?
Cd N7 2.311(7) . ?
Cd N8 2.331(16) . ?
Cd N9 2.359(8) . ?
Cd N2 2.364(9) . ?
N1 C2 1.311(17) . ?
N1 N2 1.349(11) . ?
N1 H1 0.8600 . ?
N2 C4 1.298(13) . ?
N3 C5 1.298(15) . ?
N3 C9 1.346(18) . ?
N4 N5 1.330(10) . ?
N4 C10 1.399(12) . ?
N5 C12 1.364(13) . ?
N5 H5 0.8600 . ?
N6 C15 1.309(14) . ?
N6 N7 1.326(11) . ?
N6 H6 0.8600 . ?
N7 C17 1.373(14) . ?
N8 C18 1.290(15) . ?
N8 C22 1.363(13) . ?
N9 C23 1.303(12) . ?
N9 N10 1.352(12) . ?
N10 C25 1.385(15) . ?
N10 H10A 0.8600 . ?
C1 C2 1.539(18) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C3 1.27(2) . ?
C3 C4 1.422(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.435(15) . ?
C5 C6 1.408(16) . ?
C6 C7 1.35(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.31(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.432(11) . ?
C10 C11 1.376(13) . ?
C11 C12 1.361(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.489(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.570(17) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.394(19) . ?
C16 C17 1.390(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.445(14) . ?
C18 C19 1.394(17) . ?
C19 C20 1.46(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.34(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.418(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.456(12) . ?
C23 C24 1.368(13) . ?
C24 C25 1.369(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.431(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N11 O1 1.183(8) . ?
N11 O3 1.190(8) . ?
N11 O2 1.190(8) . ?
N12 O4 1.183(8) . ?
N12 O5 1.183(8) . ?
N12 O5B 1.186(9) . ?
N12 O4B 1.186(8) . ?
N12 O6 1.190(8) . ?
N12 O6B 1.202(9) . ?
O1W H1A 0.7902 . ?
O1W H1B 0.8200 . ?
O2W H2A 0.8201 . ?
O2W H2B 0.8201 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd N3 72.4(3) . . ?
N4 Cd N7 97.6(3) . . ?
N3 Cd N7 115.2(3) . . ?
N4 Cd N8 109.3(3) . . ?
N3 Cd N8 173.9(2) . . ?
N7 Cd N8 70.6(3) . . ?
N4 Cd N9 96.5(3) . . ?
N3 Cd N9 104.1(3) . . ?
N7 Cd N9 140.6(3) . . ?
N8 Cd N9 70.0(3) . . ?
N4 Cd N2 140.9(3) . . ?
N3 Cd N2 68.5(3) . . ?
N7 Cd N2 98.0(3) . . ?
N8 Cd N2 109.7(3) . . ?
N9 Cd N2 93.8(3) . . ?
C2 N1 N2 108.5(12) . . ?
C2 N1 H1 125.8 . . ?
N2 N1 H1 125.8 . . ?
C4 N2 N1 106.5(10) . . ?
C4 N2 Cd 115.5(8) . . ?
N1 N2 Cd 137.5(8) . . ?
C5 N3 C9 121.7(16) . . ?
C5 N3 Cd 121.2(10) . . ?
C9 N3 Cd 116.9(9) . . ?
N5 N4 C10 106.3(7) . . ?
N5 N4 Cd 138.6(7) . . ?
C10 N4 Cd 115.2(5) . . ?
N4 N5 C12 112.0(9) . . ?
N4 N5 H5 124.0 . . ?
C12 N5 H5 124.0 . . ?
C15 N6 N7 113.8(11) . . ?
C15 N6 H6 123.1 . . ?
N7 N6 H6 123.1 . . ?
N6 N7 C17 105.5(8) . . ?
N6 N7 Cd 138.8(7) . . ?
C17 N7 Cd 115.6(6) . . ?
C18 N8 C22 125.0(15) . . ?
C18 N8 Cd 118.3(10) . . ?
C22 N8 Cd 116.5(8) . . ?
C23 N9 N10 107.4(9) . . ?
C23 N9 Cd 118.2(6) . . ?
N10 N9 Cd 133.8(8) . . ?
N9 N10 C25 110.0(11) . . ?
N9 N10 H10A 125.0 . . ?
C25 N10 H10A 125.0 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 C2 N1 111.7(12) . . ?
C3 C2 C1 132.1(15) . . ?
N1 C2 C1 116.1(15) . . ?
C2 C3 C4 104.6(13) . . ?
C2 C3 H3 127.7 . . ?
C4 C3 H3 127.7 . . ?
N2 C4 C3 108.7(11) . . ?
N2 C4 C5 120.0(10) . . ?
C3 C4 C5 131.2(11) . . ?
N3 C5 C6 120.3(13) . . ?
N3 C5 C4 114.1(12) . . ?
C6 C5 C4 125.2(10) . . ?
C7 C6 C5 117.8(12) . . ?
C7 C6 H6A 121.1 . . ?
C5 C6 H6A 121.1 . . ?
C8 C7 C6 123.5(14) . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C7 C8 C9 117.0(15) . . ?
C7 C8 H8A 121.5 . . ?
C9 C8 H8A 121.5 . . ?
N3 C9 C10 117.8(12) . . ?
N3 C9 C8 119.4(13) . . ?
C10 C9 C8 122.8(13) . . ?
C11 C10 N4 106.8(8) . . ?
C11 C10 C9 135.5(10) . . ?
N4 C10 C9 117.6(8) . . ?
C12 C11 C10 109.4(9) . . ?
C12 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
C11 C12 N5 105.5(8) . . ?
C11 C12 C13 134.0(12) . . ?
N5 C12 C13 120.4(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 106.2(10) . . ?
N6 C15 C14 120.8(14) . . ?
C16 C15 C14 132.8(12) . . ?
C17 C16 C15 106.1(11) . . ?
C17 C16 H16 126.9 . . ?
C15 C16 H16 126.9 . . ?
N7 C17 C16 108.1(10) . . ?
N7 C17 C18 117.9(8) . . ?
C16 C17 C18 133.9(11) . . ?
N8 C18 C19 121.7(13) . . ?
N8 C18 C17 117.4(12) . . ?
C19 C18 C17 120.7(12) . . ?
C18 C19 C20 115.6(14) . . ?
C18 C19 H19 122.2 . . ?
C20 C19 H19 122.2 . . ?
C21 C20 C19 120.2(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.2(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N8 C22 C21 116.2(11) . . ?
N8 C22 C23 118.0(10) . . ?
C21 C22 C23 125.9(9) . . ?
N9 C23 C24 110.0(9) . . ?
N9 C23 C22 117.0(8) . . ?
C24 C23 C22 133.0(10) . . ?
C23 C24 C25 108.2(10) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
C24 C25 N10 104.4(8) . . ?
C24 C25 C26 131.6(12) . . ?
N10 C25 C26 124.0(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 N11 O3 120.3(7) . . ?
O1 N11 O2 120.7(7) . . ?
O3 N11 O2 118.1(7) . . ?
O4 N12 O5 121.1(7) . . ?
O4 N12 O5B 82.1(19) . . ?
O5 N12 O5B 126(3) . . ?
O4 N12 O4B 157(2) . . ?
O5 N12 O4B 53(2) . . ?
O5B N12 O4B 119.9(9) . . ?
O4 N12 O6 119.7(7) . . ?
O5 N12 O6 119.0(7) . . ?
O5B N12 O6 66.2(19) . . ?
O4B N12 O6 68.9(16) . . ?
O4 N12 O6B 45.4(14) . . ?
O5 N12 O6B 77.1(17) . . ?
O5B N12 O6B 118.2(9) . . ?
O4B N12 O6B 118.6(8) . . ?
O6 N12 O6B 158(3) . . ?
H1A O1W H1B 98.5 . . ?
H2A O2W H2B 124.6 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 954129'
#######################################################################
#
#                 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            'C27 H31 Cd N10 O2.50'
_chemical_formula_weight         648.02

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P41

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'

_cell_length_a                   9.839(1)
_cell_length_b                   9.839(1)
_cell_length_c                   34.516(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3341.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      28.72

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20559
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.72
_reflns_number_total             8100
_reflns_number_gt                5867
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1884P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(6)
_refine_ls_number_reflns         8100
_refine_ls_number_parameters     393
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.2475
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Cd Cd 0.56002(6) 0.01164(6) 0.16518(3) 0.0537(2) Uani 1 1 d . . .
O1 O 0.133(2) 0.047(2) 0.1029(5) 0.102(7) Uani 0.50 1 d P . .
H1 H 0.0529 0.0680 0.1020 0.153 Uiso 0.50 1 d PR . .
O2 O 0.779(3) 0.712(4) 0.0401(12) 0.182(16) Uani 0.50 1 d P . .
H2A H 0.7073 0.7503 0.0313 0.273 Uiso 0.50 1 d PR . .
O3 O 0.7121(15) 0.3165(13) 0.2450(3) 0.057(3) Uani 0.50 1 d P . .
H3A H 0.6553 0.3814 0.2466 0.086 Uiso 0.50 1 d PR . .
O4 O 0.471(2) 0.578(2) 0.2405(4) 0.099(7) Uani 0.50 1 d P . .
H4A H 0.3954 0.6100 0.2330 0.149 Uiso 0.50 1 d PR . .
O5 O 0.928(3) 0.869(3) 0.0932(5) 0.132(11) Uani 0.50 1 d P . .
H5B H 0.8640 0.9170 0.0842 0.198 Uiso 0.50 1 d PR . .
N1 N 0.8892(9) -0.1191(9) 0.1709(3) 0.072(3) Uani 1 1 d . . .
H1D H 0.9018 -0.1291 0.1464 0.086 Uiso 1 1 calc R . .
N2 N 0.7715(8) -0.0752(8) 0.1867(3) 0.061(2) Uani 1 1 d . . .
N3 N 0.5670(10) 0.0193(9) 0.2326(5) 0.062(4) Uani 1 1 d . . .
N4 N 0.3576(8) 0.1020(9) 0.1894(2) 0.0586(19) Uani 1 1 d . . .
N5 N 0.2431(8) 0.1464(8) 0.1766(2) 0.0567(19) Uani 1 1 d . . .
H5 H 0.2230 0.1504 0.1524 0.068 Uiso 1 1 calc R . .
N6 N 0.6935(8) 0.3370(8) 0.1640(4) 0.0665(19) Uani 1 1 d . . .
H6A H 0.7045 0.3476 0.1886 0.080 Uiso 1 1 calc R . .
N7 N 0.6448(8) 0.2211(8) 0.1471(3) 0.0586(19) Uani 1 1 d . . .
N8 N 0.5583(7) 0.0230(9) 0.0999(5) 0.050(3) Uani 1 1 d . . .
N9 N 0.4738(9) -0.1839(8) 0.1379(3) 0.0603(19) Uani 1 1 d . . .
N10 N 0.4283(10) -0.3063(8) 0.1502(3) 0.070(3) Uani 1 1 d . . .
H10 H 0.4254 -0.3295 0.1742 0.084 Uiso 1 1 calc R . .
C1 C 1.1221(13) -0.1912(16) 0.1861(5) 0.095(4) Uani 1 1 d . . .
H1A H 1.1691 -0.1187 0.1731 0.142 Uiso 1 1 calc R . .
H1B H 1.1158 -0.2682 0.1691 0.142 Uiso 1 1 calc R . .
H1C H 1.1710 -0.2162 0.2091 0.142 Uiso 1 1 calc R . .
C2 C 0.9814(12) -0.1446(10) 0.1969(5) 0.080(4) Uani 1 1 d . . .
C3 C 0.9261(12) -0.1228(14) 0.2311(5) 0.080(3) Uani 1 1 d . . .
H3 H 0.9666 -0.1370 0.2551 0.096 Uiso 1 1 calc R . .
C4 C 0.7918(9) -0.0729(9) 0.2241(3) 0.053(2) Uani 1 1 d . . .
C5 C 0.6813(11) -0.0236(10) 0.2505(3) 0.064(3) Uani 1 1 d . . .
C6 C 0.6931(15) -0.0270(11) 0.2897(3) 0.079(3) Uani 1 1 d . . .
H6 H 0.7703 -0.0592 0.3023 0.095 Uiso 1 1 calc R . .
C7 C 0.5744(12) 0.0242(11) 0.3106(3) 0.064(3) Uani 1 1 d . . .
H7 H 0.5739 0.0245 0.3375 0.077 Uiso 1 1 calc R . .
C8 C 0.4712(13) 0.0687(10) 0.2919(3) 0.060(3) Uani 1 1 d . . .
H8 H 0.3974 0.1041 0.3054 0.072 Uiso 1 1 calc R . .
C9 C 0.4687(11) 0.0646(9) 0.2539(3) 0.053(3) Uani 1 1 d . . .
C10 C 0.3483(10) 0.1071(9) 0.2281(3) 0.055(2) Uani 1 1 d . . .
C11 C 0.2271(13) 0.1686(13) 0.2380(4) 0.079(3) Uani 1 1 d . . .
H11 H 0.1997 0.1929 0.2628 0.094 Uiso 1 1 calc R . .
C12 C 0.1565(11) 0.1866(11) 0.2053(4) 0.067(3) Uani 1 1 d . . .
C13 C 0.0176(18) 0.2382(19) 0.1950(7) 0.127(7) Uani 1 1 d . . .
H13A H -0.0501 0.1822 0.2071 0.190 Uiso 1 1 calc R . .
H13B H 0.0060 0.2352 0.1674 0.190 Uiso 1 1 calc R . .
H13C H 0.0079 0.3302 0.2038 0.190 Uiso 1 1 calc R . .
C14 C 0.7778(16) 0.5703(12) 0.1478(6) 0.107(6) Uani 1 1 d . . .
H14A H 0.7393 0.5992 0.1719 0.161 Uiso 1 1 calc R . .
H14B H 0.7548 0.6346 0.1279 0.161 Uiso 1 1 calc R . .
H14C H 0.8749 0.5649 0.1502 0.161 Uiso 1 1 calc R . .
C15 C 0.7220(11) 0.4325(10) 0.1372(4) 0.067(3) Uani 1 1 d . . .
C16 C 0.6912(12) 0.3832(12) 0.1013(4) 0.077(3) Uani 1 1 d . . .
H16 H 0.6978 0.4276 0.0775 0.092 Uiso 1 1 calc R . .
C17 C 0.6471(11) 0.2494(11) 0.1085(3) 0.064(2) Uani 1 1 d . . .
C18 C 0.5988(9) 0.1405(10) 0.0804(3) 0.055(2) Uani 1 1 d . . .
C19 C 0.6010(13) 0.1544(13) 0.0425(4) 0.074(3) Uani 1 1 d . . .
H19 H 0.6419 0.2312 0.0320 0.089 Uiso 1 1 calc R . .
C20 C 0.5509(17) 0.069(2) 0.0203(6) 0.107(5) Uani 1 1 d . . .
H20 H 0.5453 0.0867 -0.0061 0.128 Uiso 1 1 calc R . .
C21 C 0.5003(6) -0.0593(7) 0.0363(2) 0.148(15) Uani 1 1 d . . .
H21 H 0.4647 -0.1260 0.0201 0.178 Uiso 1 1 calc R . .
C22 C 0.5073(6) -0.0815(7) 0.0803(2) 0.065(3) Uani 1 1 d R . .
C23 C 0.4629(6) -0.1874(7) 0.0993(2) 0.061(2) Uani 1 1 d R . .
C24 C 0.4132(6) -0.3193(7) 0.0861(2) 0.076(3) Uani 1 1 d R . .
H24 H 0.4007 -0.3506 0.0609 0.091 Uiso 1 1 d R . .
C25 C 0.3889(13) -0.3864(12) 0.1217(5) 0.089(4) Uani 1 1 d . . .
C26 C 0.3415(17) -0.5293(12) 0.1292(6) 0.113(6) Uani 1 1 d . . .
H26A H 0.4130 -0.5919 0.1229 0.170 Uiso 1 1 calc R . .
H26B H 0.2634 -0.5483 0.1134 0.170 Uiso 1 1 calc R . .
H26C H 0.3178 -0.5390 0.1560 0.170 Uiso 1 1 calc R . .
C27 C 0.182(2) 0.065(2) 0.0422(5) 0.061(5) Uani 0.50 1 d P . .
H27A H 0.2630 0.0186 0.0343 0.092 Uiso 0.50 1 calc PR . .
H27B H 0.1694 0.1446 0.0265 0.092 Uiso 0.50 1 calc PR . .
H27C H 0.1051 0.0057 0.0391 0.092 Uiso 0.50 1 calc PR . .
C28 C 0.1917(13) 0.0981(13) 0.0759(4) 0.032(2) Uani 0.50 1 d P . .
H28A H 0.2878 0.0923 0.0820 0.039 Uiso 0.50 1 calc PR . .
H28B H 0.1687 0.1939 0.0768 0.039 Uiso 0.50 1 calc PR . .


_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
Cd N8 2.256(16) . ?
Cd N9 2.305(8) . ?
Cd N7 2.309(9) . ?
Cd N3 2.329(17) . ?
Cd N4 2.335(8) . ?
Cd N2 2.369(8) . ?
O1 C28 1.20(2) . ?
O1 H1 0.8200 . ?
O2 H2A 0.8501 . ?
O3 H3A 0.8500 . ?
O4 H4A 0.8500 . ?
O5 H5B 0.8499 . ?
N1 C2 1.300(17) . ?
N1 N2 1.350(12) . ?
N1 H1D 0.8600 . ?
N2 C4 1.305(14) . ?
N3 C9 1.294(17) . ?
N3 C5 1.352(15) . ?
N4 N5 1.287(12) . ?
N4 C10 1.341(13) . ?
N5 C12 1.365(14) . ?
N5 H5 0.8600 . ?
N6 C15 1.349(15) . ?
N6 N7 1.369(11) . ?
N6 H6A 0.8600 . ?
N7 C17 1.361(15) . ?
N8 C22 1.330(13) . ?
N8 C18 1.396(15) . ?
N9 C23 1.337(12) . ?
N9 N10 1.354(12) . ?
N10 C25 1.319(18) . ?
N10 H10 0.8600 . ?
C1 C2 1.506(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.31(2) . ?
C3 C4 1.431(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.500(16) . ?
C5 C6 1.359(17) . ?
C6 C7 1.461(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.279(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.315(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.539(16) . ?
C10 C11 1.381(14) . ?
C11 C12 1.34(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.50(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.508(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.365(19) . ?
C16 C17 1.408(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.520(15) . ?
C18 C19 1.317(16) . ?
C19 C20 1.24(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.47(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.5358 . ?
C21 H21 0.9300 . ?
C22 C23 1.3067 . ?
C23 C24 1.4589 . ?
C24 C25 1.416(19) . ?
C24 H24 0.9301 . ?
C25 C26 1.504(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.21(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
N8 Cd N9 68.3(3) . . ?
N8 Cd N7 71.8(3) . . ?
N9 Cd N7 140.1(3) . . ?
N8 Cd N3 175.1(3) . . ?
N9 Cd N3 116.5(3) . . ?
N7 Cd N3 103.4(3) . . ?
N8 Cd N4 109.4(3) . . ?
N9 Cd N4 98.6(3) . . ?
N7 Cd N4 93.7(3) . . ?
N3 Cd N4 69.9(3) . . ?
N8 Cd N2 109.7(3) . . ?
N9 Cd N2 98.7(3) . . ?
N7 Cd N2 95.1(3) . . ?
N3 Cd N2 70.9(3) . . ?
N4 Cd N2 140.7(3) . . ?
C28 O1 H1 108.9 . . ?
C2 N1 N2 112.4(11) . . ?
C2 N1 H1D 123.8 . . ?
N2 N1 H1D 123.8 . . ?
C4 N2 N1 105.8(9) . . ?
C4 N2 Cd 116.0(7) . . ?
N1 N2 Cd 137.9(8) . . ?
C9 N3 C5 118.0(15) . . ?
C9 N3 Cd 123.8(9) . . ?
C5 N3 Cd 118.2(10) . . ?
N5 N4 C10 105.6(8) . . ?
N5 N4 Cd 138.9(7) . . ?
C10 N4 Cd 115.4(7) . . ?
N4 N5 C12 113.3(9) . . ?
N4 N5 H5 123.3 . . ?
C12 N5 H5 123.3 . . ?
C15 N6 N7 111.0(10) . . ?
C15 N6 H6A 124.5 . . ?
N7 N6 H6A 124.5 . . ?
C17 N7 N6 104.0(9) . . ?
C17 N7 Cd 117.0(6) . . ?
N6 N7 Cd 138.9(8) . . ?
C22 N8 C18 120.2(13) . . ?
C22 N8 Cd 118.3(8) . . ?
C18 N8 Cd 121.3(8) . . ?
C23 N9 N10 105.4(8) . . ?
C23 N9 Cd 117.3(6) . . ?
N10 N9 Cd 137.3(7) . . ?
C25 N10 N9 113.1(11) . . ?
C25 N10 H10 123.4 . . ?
N9 N10 H10 123.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.4(11) . . ?
N1 C2 C1 121.9(15) . . ?
C3 C2 C1 130.7(14) . . ?
C2 C3 C4 106.7(12) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N2 C4 C3 107.6(11) . . ?
N2 C4 C5 119.8(9) . . ?
C3 C4 C5 132.7(11) . . ?
N3 C5 C6 122.3(13) . . ?
N3 C5 C4 115.2(11) . . ?
C6 C5 C4 122.5(11) . . ?
C5 C6 C7 114.5(11) . . ?
C5 C6 H6 122.8 . . ?
C7 C6 H6 122.8 . . ?
C8 C7 C6 120.3(10) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.5(11) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N3 C9 C8 124.3(13) . . ?
N3 C9 C10 109.9(11) . . ?
C8 C9 C10 125.7(10) . . ?
N4 C10 C11 108.8(11) . . ?
N4 C10 C9 120.9(8) . . ?
C11 C10 C9 129.8(10) . . ?
C12 C11 C10 107.3(11) . . ?
C12 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
C11 C12 N5 104.5(9) . . ?
C11 C12 C13 135.9(13) . . ?
N5 C12 C13 119.6(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 109.3(9) . . ?
N6 C15 C14 122.4(12) . . ?
C16 C15 C14 128.3(12) . . ?
C15 C16 C17 103.9(10) . . ?
C15 C16 H16 128.1 . . ?
C17 C16 H16 128.1 . . ?
N7 C17 C16 111.7(11) . . ?
N7 C17 C18 118.2(9) . . ?
C16 C17 C18 130.0(11) . . ?
C19 C18 N8 124.7(12) . . ?
C19 C18 C17 123.7(10) . . ?
N8 C18 C17 111.5(10) . . ?
C20 C19 C18 122.6(14) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 119.1(16) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 118.6(9) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 N8 119.2(7) . . ?
C23 C22 C21 126.5 . . ?
N8 C22 C21 114.3(7) . . ?
C22 C23 N9 116.9(5) . . ?
C22 C23 C24 131.7 . . ?
N9 C23 C24 111.1(5) . . ?
C25 C24 C23 101.5(6) . . ?
C25 C24 H24 129.4 . . ?
C23 C24 H24 129.1 . . ?
N10 C25 C24 108.7(10) . . ?
N10 C25 C26 121.4(16) . . ?
C24 C25 C26 129.6(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C27 126.4(18) . . ?
O1 C28 H28A 105.7 . . ?
C27 C28 H28A 105.7 . . ?
O1 C28 H28B 105.7 . . ?
C27 C28 H28B 105.7 . . ?
H28A C28 H28B 106.2 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.72
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         2.063
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.216
_database_code_depnum_ccdc_archive 'CCDC 954130'
#######################################################################
#
#                 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_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H28.50 N7.50 O11.50 Zn'
_chemical_formula_weight         761.49

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.537(4)
_cell_length_b                   12.679(3)
_cell_length_c                   15.191(1)
_cell_angle_alpha                108.093(1)
_cell_angle_beta                 104.845(1)
_cell_angle_gamma                91.562(1)
_cell_volume                     1676.42(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_process_details   ?

_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  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9720
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.73
_reflns_number_total             6968
_reflns_number_gt                5277
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
'sadi 0.01 c30 c31 c31 c32 c32 c33 c33 c34
sadi 0.01 c34 n8 n8 c30
dfix 1.55 c34 c35
sadi 0.01 c35 o13 c29 o10
sadi 0.01 c35 o12 c29 o11
dfix 0.82 0.01 o14 h14a o14 h14b  o5 h5b
shel 999 0.79
 
htab n1 n7
htab n1 o8
eqiv $1 x-1, y, z
htab n5 o6_$1
eqiv $2 -x+1, -y, -z+2
htab n5 o4_$2
eqiv $3 -x+2, -y, -z+2
htab o5 o4_$3
htab o7 o9
eqiv $4 -x+1, -y+1, -z+1
htab o9 o12_$4
htab o9 o10_$1
eqiv $5 x+1, y, z
htab o10 o1_$5
eqiv $6   -x+2, -y+1, -z+1
htab o13 o1_$4
htab o14 o11
htab o14 o12
htab o14 n8_$6
 
dang 1.39 0.01 h14a h14b
dfix 1.55 c29 c30
flat 0.01 c30 c31 c32 c33 c34 n8'   
;


_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)+(0.0435P)²+0.6412P] 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         6968
_refine_ls_number_parameters     542
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

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
Zn Zn 0.49939(3) 0.04833(2) 0.749563(18) 0.05096(11) Uani 1 1 d . . .
O1 O 0.3502(3) 0.36431(18) 0.80977(14) 0.0872(7) Uani 1 1 d . . .
O2 O 0.3984(2) 0.19691(15) 0.72669(11) 0.0599(5) Uani 1 1 d . . .
O3 O 0.6201(2) -0.03973(14) 0.84531(11) 0.0585(5) Uani 1 1 d . . .
O4 O 0.7161(2) -0.01771(16) 1.00064(12) 0.0767(6) Uani 1 1 d . . .
O5 O 1.1463(3) 0.18204(19) 1.04536(14) 0.0925(8) Uani 1 1 d D . .
H5B H 1.193(4) 0.129(2) 1.029(3) 0.139 Uiso 1 1 d D . .
O6 O 1.0803(3) 0.15518(19) 0.88989(14) 0.0941(8) Uani 1 1 d . . .
O7 O 0.6713(3) 0.5181(2) 0.86425(15) 0.0845(7) Uani 1 1 d . . .
H7A H 0.630(4) 0.532(3) 0.806(3) 0.127 Uiso 1 1 d . . .
O8 O 0.7534(3) 0.3826(2) 0.76640(14) 0.0979(8) Uani 1 1 d . . .
O9 O 0.5612(4) 0.5719(2) 0.7125(2) 0.1407(13) Uani 1 1 d . . .
H9 H 0.4863 0.5317 0.6771 0.211 Uiso 1 1 calc R . .
O10 O 1.2653(5) 0.3918(4) 0.6489(3) 0.0826(13) Uani 0.50 1 d PD . .
H10A H 1.2803 0.3884 0.7055 0.124 Uiso 0.50 1 d PR . .
O11 O 1.0557(6) 0.4511(5) 0.6683(3) 0.0988(17) Uani 0.50 1 d PD . .
O12 O 0.7337(5) 0.5500(5) 0.4164(3) 0.1081(19) Uani 0.50 1 d PD . .
O13 O 0.8186(5) 0.5708(4) 0.3002(3) 0.0854(14) Uani 0.50 1 d PD . .
H13D H 0.7349 0.5909 0.2814 0.128 Uiso 0.50 1 d PR . .
O1W O 0.7931(18) 0.5545(14) 0.6168(11) 0.122(5) Uani 0.50 1 d P . .
H1WA H 0.863(15) 0.544(13) 0.644(10) 0.182 Uiso 0.50 1 d P . .
H1WB H 0.79(2) 0.579(18) 0.608(14) 0.182 Uiso 0.50 1 d P . .
N1 N 0.8068(3) 0.13767(19) 0.71758(16) 0.0564(5) Uani 1 1 d . . .
H1 H 0.835(3) 0.193(2) 0.767(2) 0.068 Uiso 1 1 d . . .
N2 N 0.6830(2) 0.07126(17) 0.69510(13) 0.0502(5) Uani 1 1 d . . .
N3 N 0.4558(2) -0.08099(17) 0.61945(12) 0.0486(5) Uani 1 1 d . . .
N4 N 0.2819(2) -0.04013(18) 0.73114(14) 0.0587(5) Uani 1 1 d . . .
N5 N 0.1751(3) -0.0381(2) 0.77514(16) 0.0613(6) Uani 1 1 d . . .
H5A H 0.178(3) 0.015(3) 0.821(2) 0.074 Uiso 1 1 d . . .
N6 N 0.52958(19) 0.15694(15) 0.88460(12) 0.0394(4) Uani 1 1 d . . .
N7 N 0.8990(2) 0.31765(16) 0.91569(13) 0.0517(5) Uani 1 1 d . . .
N8 N 1.0000 0.5000 0.5000 0.0508(7) Uani 1 2 d SD . .
C1 C 1.0210(4) 0.1694(3) 0.6612(3) 0.0919(10) Uani 1 1 d . . .
H1B H 1.0469 0.2305 0.7209 0.138 Uiso 1 1 calc R . .
H1C H 1.0102 0.1978 0.6085 0.138 Uiso 1 1 calc R . .
H1D H 1.0964 0.1208 0.6610 0.138 Uiso 1 1 calc R . .
C2 C 0.8807(3) 0.1061(2) 0.6509(2) 0.0624(7) Uani 1 1 d . . .
C3 C 0.8001(3) 0.0127(2) 0.58139(19) 0.0635(7) Uani 1 1 d . . .
H3A H 0.8224 -0.0294 0.5256 0.076 Uiso 1 1 calc R . .
C4 C 0.6782(3) -0.0066(2) 0.61076(16) 0.0516(6) Uani 1 1 d . . .
C5 C 0.5538(3) -0.0932(2) 0.56864(15) 0.0519(6) Uani 1 1 d . . .
C6 C 0.5334(3) -0.1818(3) 0.48350(17) 0.0661(8) Uani 1 1 d . . .
H6A H 0.6014 -0.1896 0.4483 0.079 Uiso 1 1 calc R . .
C7 C 0.4113(4) -0.2571(3) 0.45246(18) 0.0800(10) Uani 1 1 d . . .
H7B H 0.3959 -0.3170 0.3957 0.096 Uiso 1 1 calc R . .
C8 C 0.3105(3) -0.2446(3) 0.50520(19) 0.0730(8) Uani 1 1 d . . .
H8A H 0.2272 -0.2955 0.4846 0.088 Uiso 1 1 calc R . .
C9 C 0.3366(3) -0.1544(2) 0.58950(16) 0.0545(6) Uani 1 1 d . . .
C10 C 0.2397(3) -0.1304(2) 0.65299(16) 0.0521(6) Uani 1 1 d . . .
C11 C 0.1084(3) -0.1838(2) 0.6485(2) 0.0644(7) Uani 1 1 d . . .
H11A H 0.0573 -0.2488 0.6010 0.077 Uiso 1 1 calc R . .
C12 C 0.0687(3) -0.1223(2) 0.7277(2) 0.0620(7) Uani 1 1 d . . .
C13 C -0.0599(4) -0.1342(3) 0.7631(3) 0.0870(10) Uani 1 1 d . . .
H13A H -0.0277 -0.1316 0.8291 0.131 Uiso 1 1 calc R . .
H13B H -0.1176 -0.2043 0.7245 0.131 Uiso 1 1 calc R . .
H13C H -0.1178 -0.0743 0.7586 0.131 Uiso 1 1 calc R . .
C14 C 0.4024(3) 0.2727(2) 0.80233(16) 0.0566(7) Uani 1 1 d . . .
C15 C 0.4767(3) 0.25474(19) 0.89643(15) 0.0473(6) Uani 1 1 d . . .
C16 C 0.4929(3) 0.3294(2) 0.98714(17) 0.0656(8) Uani 1 1 d . . .
H16A H 0.4565 0.3981 0.9951 0.079 Uiso 1 1 calc R . .
C17 C 0.5640(3) 0.3006(2) 1.06597(17) 0.0693(8) Uani 1 1 d . . .
H17A H 0.5766 0.3501 1.1279 0.083 Uiso 1 1 calc R . .
C18 C 0.6164(3) 0.1982(2) 1.05281(16) 0.0581(7) Uani 1 1 d . . .
H18A H 0.6636 0.1773 1.1054 0.070 Uiso 1 1 calc R . .
C19 C 0.5973(2) 0.12764(19) 0.96010(15) 0.0424(5) Uani 1 1 d . . .
C20 C 0.6486(3) 0.0133(2) 0.93254(16) 0.0497(6) Uani 1 1 d . . .
C21 C 1.0731(3) 0.2017(2) 0.96969(18) 0.0572(6) Uani 1 1 d . . .
C22 C 0.9808(3) 0.2956(2) 0.99205(17) 0.0531(6) Uani 1 1 d . . .
C23 C 0.9873(3) 0.3572(2) 1.08624(18) 0.0668(8) Uani 1 1 d . . .
H23B H 1.0438 0.3379 1.1374 0.080 Uiso 1 1 calc R . .
C24 C 0.9090(4) 0.4475(3) 1.10301(19) 0.0734(9) Uani 1 1 d . . .
H24B H 0.9112 0.4901 1.1655 0.088 Uiso 1 1 calc R . .
C25 C 0.8273(3) 0.4730(2) 1.02509(19) 0.0663(8) Uani 1 1 d . . .
H25B H 0.7746 0.5343 1.0341 0.080 Uiso 1 1 calc R . .
C26 C 0.8247(3) 0.4065(2) 0.93342(17) 0.0553(6) Uani 1 1 d . . .
C27 C 0.7438(3) 0.4316(2) 0.84526(19) 0.0626(7) Uani 1 1 d . . .
C28 C 0.5455(6) 0.6845(4) 0.7163(4) 0.1326(18) Uani 1 1 d . . .
H28A H 0.4502 0.7014 0.7223 0.199 Uiso 1 1 calc R . .
H28B H 0.5574 0.6942 0.6584 0.199 Uiso 1 1 calc R . .
H28C H 0.6184 0.7339 0.7710 0.199 Uiso 1 1 calc R . .
C29 C 1.148(2) 0.439(3) 0.6286(16) 0.055(3) Uani 0.50 1 d PD . .
C30 C 1.1301(5) 0.4622(3) 0.5326(3) 0.0492(11) Uani 0.50 1 d PD . .
C31 C 1.2383(5) 0.4495(4) 0.4868(4) 0.0602(13) Uani 0.50 1 d PD . .
H31A H 1.3296 0.4265 0.5143 0.072 Uiso 0.50 1 d PR . .
C32 C 1.2155(12) 0.4725(6) 0.4020(7) 0.074(4) Uani 0.50 1 d PD . .
H32A H 1.2900 0.4665 0.3691 0.089 Uiso 0.50 1 d PR . .
C33 C 1.0844(6) 0.5076(5) 0.3667(4) 0.0598(14) Uani 0.50 1 d PD . .
H33A H 1.0647 0.5255 0.3081 0.072 Uiso 0.50 1 d PR . .
C34 C 0.9801(5) 0.5162(3) 0.4157(3) 0.0469(11) Uani 0.50 1 d PD . .
C35 C 0.830(2) 0.551(3) 0.3802(19) 0.062(5) Uani 0.50 1 d PD . .


_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
Zn N6 2.0269(17) . ?
Zn N3 2.0729(18) . ?
Zn N2 2.168(2) . ?
Zn O3 2.2155(15) . ?
Zn O2 2.2206(16) . ?
Zn N4 2.241(2) . ?
O1 C14 1.260(3) . ?
O2 C14 1.239(3) . ?
O3 C20 1.238(3) . ?
O4 C20 1.251(3) . ?
O5 C21 1.283(3) . ?
O5 H5B 0.828(10) . ?
O6 C21 1.193(3) . ?
O7 C27 1.308(3) . ?
O7 H7A 0.94(4) . ?
O8 C27 1.194(3) . ?
O9 C28 1.424(4) . ?
O9 H9 0.8200 . ?
O10 C35 1.252(14) 2_766 ?
O10 O13 1.254(5) 2_766 ?
O10 C29 1.296(15) . ?
O10 O12 1.409(6) 2_766 ?
O10 H10A 0.8500 . ?
O11 C29 1.18(2) . ?
O11 O13 1.245(6) 2_766 ?
O11 C34 1.425(5) 2_766 ?
O11 C35 1.46(2) 2_766 ?
O11 C33 1.480(6) 2_766 ?
O12 C35 1.18(2) . ?
O12 C30 1.371(6) 2_766 ?
O12 O10 1.409(6) 2_766 ?
O12 C31 1.424(6) 2_766 ?
O12 C29 1.48(2) 2_766 ?
O13 C29 1.096(13) 2_766 ?
O13 O11 1.245(6) 2_766 ?
O13 O10 1.254(5) 2_766 ?
O13 C35 1.294(15) . ?
O13 H13D 0.8500 . ?
O1W C33 1.439(15) 2_766 ?
O1W C31 1.508(16) 2_766 ?
O1W H1WA 0.73(13) . ?
O1W H1WB 0.38(18) . ?
N1 N2 1.335(3) . ?
N1 C2 1.345(3) . ?
N1 H1 0.83(3) . ?
N2 C4 1.342(3) . ?
N3 C9 1.334(3) . ?
N3 C5 1.340(3) . ?
N4 C10 1.330(3) . ?
N4 N5 1.350(3) . ?
N5 C12 1.333(4) . ?
N5 H5A 0.80(3) . ?
N6 C15 1.329(3) . ?
N6 C19 1.330(2) . ?
N7 C22 1.335(3) . ?
N7 C26 1.341(3) . ?
N8 N8 0.0000 2_766 ?
N8 C34 1.327(4) 2_766 ?
N8 C30 1.371(4) . ?
N8 C34 1.327(4) . ?
N8 C30 1.371(4) 2_766 ?
C1 C2 1.489(4) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.366(4) . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.458(4) . ?
C5 C6 1.388(3) . ?
C6 C7 1.368(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.384(4) . ?
C7 H7B 0.9300 . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.472(3) . ?
C10 C11 1.383(4) . ?
C11 C12 1.366(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.482(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.513(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.511(3) . ?
C21 C22 1.505(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.377(4) . ?
C23 H23B 0.9300 . ?
C24 C25 1.376(4) . ?
C24 H24B 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H25B 0.9300 . ?
C26 C27 1.496(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C35 0.32(5) 2_766 ?
C29 O13 1.096(13) 2_766 ?
C29 C34 1.456(12) 2_766 ?
C29 O12 1.48(2) 2_766 ?
C29 C30 1.541(14) . ?
C30 C35 1.346(16) 2_766 ?
C30 O12 1.371(6) 2_766 ?
C30 C31 1.372(6) . ?
C30 N8 1.371(4) 2_766 ?
C30 C34 1.450(7) 2_766 ?
C31 C32 1.373(8) . ?
C31 O12 1.424(6) 2_766 ?
C31 O1W 1.508(16) 2_766 ?
C31 H31A 0.9599 . ?
C32 O1W 0.36(2) 2_766 ?
C32 C33 1.373(8) . ?
C32 H32A 0.9600 . ?
C33 C34 1.375(6) . ?
C33 O1W 1.439(15) 2_766 ?
C33 O11 1.481(6) 2_766 ?
C33 H33A 0.9600 . ?
C34 N8 1.327(4) 2_766 ?
C34 O11 1.425(5) 2_766 ?
C34 C30 1.450(7) 2_766 ?
C34 C29 1.456(12) 2_766 ?
C34 C35 1.526(15) . ?
C35 C29 0.32(5) 2_766 ?
C35 O10 1.252(14) 2_766 ?
C35 C30 1.346(16) 2_766 ?
C35 O11 1.46(2) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Zn N3 170.98(8) . . ?
N6 Zn N2 110.68(8) . . ?
N3 Zn N2 76.25(8) . . ?
N6 Zn O3 75.56(6) . . ?
N3 Zn O3 98.65(6) . . ?
N2 Zn O3 93.51(7) . . ?
N6 Zn O2 75.78(6) . . ?
N3 Zn O2 109.92(6) . . ?
N2 Zn O2 95.56(7) . . ?
O3 Zn O2 151.32(6) . . ?
N6 Zn N4 98.66(7) . . ?
N3 Zn N4 74.54(8) . . ?
N2 Zn N4 150.66(8) . . ?
O3 Zn N4 93.54(8) . . ?
O2 Zn N4 91.75(8) . . ?
C14 O2 Zn 113.94(14) . . ?
C20 O3 Zn 114.56(14) . . ?
C21 O5 H5B 109(3) . . ?
C27 O7 H7A 108(2) . . ?
C28 O9 H9 109.5 . . ?
C35 O10 O13 62.2(11) 2_766 2_766 ?
C35 O10 C29 14(2) 2_766 . ?
O13 O10 C29 50.9(9) 2_766 . ?
C35 O10 O12 52.4(11) 2_766 2_766 ?
O13 O10 O12 111.4(4) 2_766 2_766 ?
C29 O10 O12 66.2(10) . 2_766 ?
C35 O10 H10A 119.8 2_766 . ?
O13 O10 H10A 58.3 2_766 . ?
C29 O10 H10A 109.2 . . ?
O12 O10 H10A 152.5 2_766 . ?
C29 O11 O13 53.7(5) . 2_766 ?
C29 O11 C34 67.3(4) . 2_766 ?
O13 O11 C34 120.1(4) 2_766 2_766 ?
C29 O11 C35 6(3) . 2_766 ?
O13 O11 C35 56.4(4) 2_766 2_766 ?
C34 O11 C35 63.8(4) 2_766 2_766 ?
C29 O11 C33 123.7(5) . 2_766 ?
O13 O11 C33 172.3(6) 2_766 2_766 ?
C34 O11 C33 56.5(3) 2_766 2_766 ?
C35 O11 C33 120.2(5) 2_766 2_766 ?
C35 O12 C30 63.1(7) . 2_766 ?
C35 O12 O10 57.0(7) . 2_766 ?
C30 O12 O10 114.2(4) 2_766 2_766 ?
C35 O12 C31 121.3(9) . 2_766 ?
C30 O12 C31 58.8(3) 2_766 2_766 ?
O10 O12 C31 149.4(6) 2_766 2_766 ?
C35 O12 C29 5(2) . 2_766 ?
C30 O12 C29 65.3(4) 2_766 2_766 ?
O10 O12 C29 53.2(5) 2_766 2_766 ?
C31 O12 C29 122.8(7) 2_766 2_766 ?
C29 O13 O11 60.1(11) 2_766 2_766 ?
C29 O13 O10 66.5(11) 2_766 2_766 ?
O11 O13 O10 124.5(4) 2_766 2_766 ?
C29 O13 C35 12(3) 2_766 . ?
O11 O13 C35 70.3(9) 2_766 . ?
O10 O13 C35 58.8(10) 2_766 . ?
C29 O13 H13D 119.0 2_766 . ?
O11 O13 H13D 175.6 2_766 . ?
O10 O13 H13D 53.5 2_766 . ?
C35 O13 H13D 109.3 . . ?
C33 O1W C31 106.1(10) 2_766 2_766 ?
C33 O1W H1WA 25(10) 2_766 . ?
C31 O1W H1WA 123(10) 2_766 . ?
C33 O1W H1WB 131(10) 2_766 . ?
C31 O1W H1WB 54(10) 2_766 . ?
H1WA O1W H1WB 123(10) . . ?
N2 N1 C2 112.8(2) . . ?
N2 N1 H1 124(2) . . ?
C2 N1 H1 123(2) . . ?
N1 N2 C4 104.8(2) . . ?
N1 N2 Zn 141.48(15) . . ?
C4 N2 Zn 113.66(18) . . ?
C9 N3 C5 120.6(2) . . ?
C9 N3 Zn 120.64(15) . . ?
C5 N3 Zn 118.70(18) . . ?
C10 N4 N5 104.1(2) . . ?
C10 N4 Zn 113.77(17) . . ?
N5 N4 Zn 141.99(17) . . ?
C12 N5 N4 113.2(2) . . ?
C12 N5 H5A 128(2) . . ?
N4 N5 H5A 118(2) . . ?
C15 N6 C19 120.97(18) . . ?
C15 N6 Zn 119.47(14) . . ?
C19 N6 Zn 119.52(14) . . ?
C22 N7 C26 117.0(2) . . ?
N8 N8 C34 64(10) 2_766 2_766 ?
N8 N8 C30 15(10) 2_766 . ?
C34 N8 C30 65.0(3) 2_766 . ?
N8 N8 C34 116(10) 2_766 . ?
C34 N8 C34 180.000(1) 2_766 . ?
C30 N8 C34 115.0(3) . . ?
N8 N8 C30 165(10) 2_766 2_766 ?
C34 N8 C30 115.0(3) 2_766 2_766 ?
C30 N8 C30 180.0(2) . 2_766 ?
C34 N8 C30 65.0(3) . 2_766 ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C3 106.0(3) . . ?
N1 C2 C1 121.7(3) . . ?
C3 C2 C1 132.4(3) . . ?
C2 C3 C4 106.1(2) . . ?
C2 C3 H3A 127.0 . . ?
C4 C3 H3A 127.0 . . ?
N2 C4 C3 110.2(2) . . ?
N2 C4 C5 117.2(2) . . ?
C3 C4 C5 132.5(2) . . ?
N3 C5 C6 121.0(3) . . ?
N3 C5 C4 114.1(2) . . ?
C6 C5 C4 124.9(2) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7B 119.9 . . ?
C8 C7 H7B 119.9 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 H8A 120.8 . . ?
N3 C9 C8 121.1(3) . . ?
N3 C9 C10 114.4(2) . . ?
C8 C9 C10 124.6(3) . . ?
N4 C10 C11 110.8(2) . . ?
N4 C10 C9 116.5(2) . . ?
C11 C10 C9 132.7(2) . . ?
C12 C11 C10 106.4(3) . . ?
C12 C11 H11A 126.8 . . ?
C10 C11 H11A 126.8 . . ?
N5 C12 C11 105.6(3) . . ?
N5 C12 C13 121.6(3) . . ?
C11 C12 C13 132.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 O1 126.8(2) . . ?
O2 C14 C15 117.45(19) . . ?
O1 C14 C15 115.7(2) . . ?
N6 C15 C16 120.9(2) . . ?
N6 C15 C14 113.31(18) . . ?
C16 C15 C14 125.8(2) . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
N6 C19 C18 121.1(2) . . ?
N6 C19 C20 113.41(18) . . ?
C18 C19 C20 125.54(19) . . ?
O3 C20 O4 126.8(2) . . ?
O3 C20 C19 116.93(18) . . ?
O4 C20 C19 116.3(2) . . ?
O6 C21 O5 124.8(2) . . ?
O6 C21 C22 122.3(2) . . ?
O5 C21 C22 112.8(2) . . ?
N7 C22 C23 123.1(2) . . ?
N7 C22 C21 115.5(2) . . ?
C23 C22 C21 121.3(2) . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23B 120.5 . . ?
C22 C23 H23B 120.5 . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 H24B 120.8 . . ?
C23 C24 H24B 120.8 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25B 120.5 . . ?
C26 C25 H25B 120.5 . . ?
N7 C26 C25 123.3(2) . . ?
N7 C26 C27 114.3(2) . . ?
C25 C26 C27 122.3(2) . . ?
O8 C27 O7 123.4(3) . . ?
O8 C27 C26 123.2(2) . . ?
O7 C27 C26 113.2(2) . . ?
O9 C28 H28A 109.5 . . ?
O9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C29 O13 123(7) 2_766 2_766 ?
C35 C29 O11 151(10) 2_766 . ?
O13 C29 O11 66.2(12) 2_766 . ?
C35 C29 O10 75(5) 2_766 . ?
O13 C29 O10 62.6(5) 2_766 . ?
O11 C29 O10 126.7(12) . . ?
C35 C29 C34 97(3) 2_766 2_766 ?
O13 C29 C34 130(2) 2_766 2_766 ?
O11 C29 C34 64.5(9) . 2_766 ?
O10 C29 C34 167.4(19) . 2_766 ?
C35 C29 O12 17(9) 2_766 2_766 ?
O13 C29 O12 116.6(14) 2_766 2_766 ?
O11 C29 O12 168(3) . 2_766 ?
O10 C29 O12 60.5(9) . 2_766 ?
C34 C29 O12 109.7(10) 2_766 2_766 ?
C35 C29 C30 47(5) 2_766 . ?
O13 C29 C30 170(3) 2_766 . ?
O11 C29 C30 122.1(9) . . ?
O10 C29 C30 110.5(16) . . ?
C34 C29 C30 57.8(4) 2_766 . ?
O12 C29 C30 53.9(7) 2_766 . ?
C35 C30 N8 121.9(10) 2_766 . ?
C35 C30 O12 51.7(10) 2_766 2_766 ?
N8 C30 O12 165.4(4) . 2_766 ?
C35 C30 C31 113.8(10) 2_766 . ?
N8 C30 C31 123.7(4) . . ?
O12 C30 C31 62.5(3) 2_766 . ?
C35 C30 N8 121.9(10) 2_766 2_766 ?
N8 C30 N8 0.0 . 2_766 ?
O12 C30 N8 165.4(4) 2_766 2_766 ?
C31 C30 N8 123.7(4) . 2_766 ?
C35 C30 C34 66.1(9) 2_766 2_766 ?
N8 C30 C34 56.0(2) . 2_766 ?
O12 C30 C34 116.7(4) 2_766 2_766 ?
C31 C30 C34 175.9(3) . 2_766 ?
N8 C30 C34 56.0(2) 2_766 2_766 ?
C35 C30 C29 10(2) 2_766 . ?
N8 C30 C29 114.1(8) . . ?
O12 C30 C29 60.8(8) 2_766 . ?
C31 C30 C29 122.1(8) . . ?
N8 C30 C29 114.1(8) 2_766 . ?
C34 C30 C29 58.2(8) 2_766 . ?
C30 C31 C32 119.1(6) . . ?
C30 C31 O12 58.7(3) . 2_766 ?
C32 C31 O12 168.2(4) . 2_766 ?
C30 C31 O1W 121.0(7) . 2_766 ?
C32 C31 O1W 13.4(7) . 2_766 ?
O12 C31 O1W 178.3(9) 2_766 2_766 ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.3 . . ?
O12 C31 H31A 62.9 2_766 . ?
O1W C31 H31A 117.0 2_766 . ?
O1W C32 C33 93(3) 2_766 . ?
O1W C32 C31 105(3) 2_766 . ?
C33 C32 C31 118.2(10) . . ?
O1W C32 H32A 73.7 2_766 . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 121.2 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 O1W 14.5(9) . 2_766 ?
C34 C33 O1W 122.8(7) . 2_766 ?
C32 C33 O11 178.0(5) . 2_766 ?
C34 C33 O11 59.7(3) . 2_766 ?
O1W C33 O11 167.5(9) 2_766 2_766 ?
C32 C33 H33A 120.8 . . ?
C34 C33 H33A 119.8 . . ?
O1W C33 H33A 115.4 2_766 . ?
O11 C33 H33A 60.2 2_766 . ?
N8 C34 N8 0.0 2_766 . ?
N8 C34 C33 124.4(4) 2_766 . ?
N8 C34 C33 124.4(4) . . ?
N8 C34 O11 169.8(4) 2_766 2_766 ?
N8 C34 O11 169.8(4) . 2_766 ?
C33 C34 O11 63.8(3) . 2_766 ?
N8 C34 C30 59.0(2) 2_766 2_766 ?
N8 C34 C30 59.0(2) . 2_766 ?
C33 C34 C30 173.7(4) . 2_766 ?
O11 C34 C30 112.2(4) 2_766 2_766 ?
N8 C34 C29 123.0(9) 2_766 2_766 ?
N8 C34 C29 123.0(9) . 2_766 ?
C33 C34 C29 112.1(9) . 2_766 ?
O11 C34 C29 48.3(9) 2_766 2_766 ?
C30 C34 C29 64.1(9) 2_766 2_766 ?
N8 C34 C35 112.6(8) 2_766 . ?
N8 C34 C35 112.6(8) . . ?
C33 C34 C35 123.0(8) . . ?
O11 C34 C35 59.3(8) 2_766 . ?
C30 C34 C35 53.7(8) 2_766 . ?
C29 C34 C35 11.8(18) 2_766 . ?
C29 C35 O12 158(10) 2_766 . ?
C29 C35 O10 91(5) 2_766 2_766 ?
O12 C35 O10 70.6(11) . 2_766 ?
C29 C35 O13 45(5) 2_766 . ?
O12 C35 O13 125.3(12) . . ?
O10 C35 O13 59.0(5) 2_766 . ?
C29 C35 C30 123(7) 2_766 2_766 ?
O12 C35 C30 65.3(10) . 2_766 ?
O10 C35 C30 128(2) 2_766 2_766 ?
O13 C35 C30 169(2) . 2_766 ?
C29 C35 O11 23(9) 2_766 2_766 ?
O12 C35 O11 177(3) . 2_766 ?
O10 C35 O11 108.9(12) 2_766 2_766 ?
O13 C35 O11 53.3(9) . 2_766 ?
C30 C35 O11 116.3(12) 2_766 2_766 ?
C29 C35 C34 71(4) 2_766 . ?
O12 C35 C34 124.3(9) . . ?
O10 C35 C34 160(3) 2_766 . ?
O13 C35 C34 110.0(16) . . ?
C30 C35 C34 60.3(5) 2_766 . ?
O11 C35 C34 56.9(8) 2_766 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Zn O2 C14 -1.88(19) . . . . ?
N3 Zn O2 C14 170.79(19) . . . . ?
N2 Zn O2 C14 -111.8(2) . . . . ?
O3 Zn O2 C14 -4.0(3) . . . . ?
N4 Zn O2 C14 96.6(2) . . . . ?
N6 Zn O3 C20 0.57(18) . . . . ?
N3 Zn O3 C20 -172.36(19) . . . . ?
N2 Zn O3 C20 111.03(19) . . . . ?
O2 Zn O3 C20 2.7(3) . . . . ?
N4 Zn O3 C20 -97.47(19) . . . . ?
C2 N1 N2 C4 0.5(3) . . . . ?
C2 N1 N2 Zn 178.89(19) . . . . ?
N6 Zn N2 N1 -5.8(3) . . . . ?
N3 Zn N2 N1 -179.8(3) . . . . ?
O3 Zn N2 N1 -81.7(2) . . . . ?
O2 Zn N2 N1 71.1(2) . . . . ?
N4 Zn N2 N1 174.7(2) . . . . ?
N6 Zn N2 C4 172.51(14) . . . . ?
N3 Zn N2 C4 -1.43(15) . . . . ?
O3 Zn N2 C4 96.62(15) . . . . ?
O2 Zn N2 C4 -110.62(15) . . . . ?
N4 Zn N2 C4 -7.0(2) . . . . ?
N6 Zn N3 C9 38.1(5) . . . . ?
N2 Zn N3 C9 179.03(18) . . . . ?
O3 Zn N3 C9 87.51(17) . . . . ?
O2 Zn N3 C9 -89.98(18) . . . . ?
N4 Zn N3 C9 -3.80(17) . . . . ?
N6 Zn N3 C5 -138.2(4) . . . . ?
N2 Zn N3 C5 2.79(15) . . . . ?
O3 Zn N3 C5 -88.73(16) . . . . ?
O2 Zn N3 C5 93.79(16) . . . . ?
N4 Zn N3 C5 179.97(17) . . . . ?
N6 Zn N4 C10 -170.38(17) . . . . ?
N3 Zn N4 C10 3.55(16) . . . . ?
N2 Zn N4 C10 9.1(3) . . . . ?
O3 Zn N4 C10 -94.46(17) . . . . ?
O2 Zn N4 C10 113.75(17) . . . . ?
N6 Zn N4 N5 5.1(3) . . . . ?
N3 Zn N4 N5 179.0(3) . . . . ?
N2 Zn N4 N5 -175.4(2) . . . . ?
O3 Zn N4 N5 81.0(3) . . . . ?
O2 Zn N4 N5 -70.8(3) . . . . ?
C10 N4 N5 C12 -0.4(3) . . . . ?
Zn N4 N5 C12 -176.1(2) . . . . ?
N3 Zn N6 C15 -128.1(4) . . . . ?
N2 Zn N6 C15 92.72(18) . . . . ?
O3 Zn N6 C15 -178.97(19) . . . . ?
O2 Zn N6 C15 2.09(17) . . . . ?
N4 Zn N6 C15 -87.52(19) . . . . ?
N3 Zn N6 C19 49.4(5) . . . . ?
N2 Zn N6 C19 -89.74(18) . . . . ?
O3 Zn N6 C19 -1.44(17) . . . . ?
O2 Zn N6 C19 179.62(18) . . . . ?
N4 Zn N6 C19 90.01(18) . . . . ?
N2 N1 C2 C3 -0.6(3) . . . . ?
N2 N1 C2 C1 179.3(2) . . . . ?
N1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
N1 N2 C4 C3 -0.2(3) . . . . ?
Zn N2 C4 C3 -179.12(15) . . . . ?
N1 N2 C4 C5 179.00(19) . . . . ?
Zn N2 C4 C5 0.1(2) . . . . ?
C2 C3 C4 N2 -0.1(3) . . . . ?
C2 C3 C4 C5 -179.2(2) . . . . ?
C9 N3 C5 C6 0.5(3) . . . . ?
Zn N3 C5 C6 176.72(17) . . . . ?
C9 N3 C5 C4 -179.82(19) . . . . ?
Zn N3 C5 C4 -3.6(2) . . . . ?
N2 C4 C5 N3 2.2(3) . . . . ?
C3 C4 C5 N3 -178.8(2) . . . . ?
N2 C4 C5 C6 -178.1(2) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
N3 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C6 C7 180.0(2) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C5 N3 C9 C8 -0.3(3) . . . . ?
Zn N3 C9 C8 -176.49(19) . . . . ?
C5 N3 C9 C10 179.61(19) . . . . ?
Zn N3 C9 C10 3.4(3) . . . . ?
C7 C8 C9 N3 0.1(4) . . . . ?
C7 C8 C9 C10 -179.9(3) . . . . ?
N5 N4 C10 C11 0.0(3) . . . . ?
Zn N4 C10 C11 177.11(17) . . . . ?
N5 N4 C10 C9 179.9(2) . . . . ?
Zn N4 C10 C9 -3.0(3) . . . . ?
N3 C9 C10 N4 0.0(3) . . . . ?
C8 C9 C10 N4 179.9(2) . . . . ?
N3 C9 C10 C11 179.8(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
N4 C10 C11 C12 0.4(3) . . . . ?
C9 C10 C11 C12 -179.5(2) . . . . ?
N4 N5 C12 C11 0.6(3) . . . . ?
N4 N5 C12 C13 -179.0(2) . . . . ?
C10 C11 C12 N5 -0.6(3) . . . . ?
C10 C11 C12 C13 178.9(3) . . . . ?
Zn O2 C14 O1 -178.2(3) . . . . ?
Zn O2 C14 C15 1.4(3) . . . . ?
C19 N6 C15 C16 1.3(4) . . . . ?
Zn N6 C15 C16 178.8(2) . . . . ?
C19 N6 C15 C14 -179.5(2) . . . . ?
Zn N6 C15 C14 -2.0(3) . . . . ?
O2 C14 C15 N6 0.2(4) . . . . ?
O1 C14 C15 N6 179.9(2) . . . . ?
O2 C14 C15 C16 179.4(3) . . . . ?
O1 C14 C15 C16 -1.0(4) . . . . ?
N6 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 -179.7(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C15 N6 C19 C18 -0.9(4) . . . . ?
Zn N6 C19 C18 -178.38(19) . . . . ?
C15 N6 C19 C20 179.5(2) . . . . ?
Zn N6 C19 C20 2.0(3) . . . . ?
C17 C18 C19 N6 -0.1(4) . . . . ?
C17 C18 C19 C20 179.5(3) . . . . ?
Zn O3 C20 O4 -179.6(2) . . . . ?
Zn O3 C20 C19 0.3(3) . . . . ?
N6 C19 C20 O3 -1.4(3) . . . . ?
C18 C19 C20 O3 179.0(3) . . . . ?
N6 C19 C20 O4 178.4(2) . . . . ?
C18 C19 C20 O4 -1.2(4) . . . . ?
C26 N7 C22 C23 2.3(4) . . . . ?
C26 N7 C22 C21 -174.7(2) . . . . ?
O6 C21 C22 N7 4.9(4) . . . . ?
O5 C21 C22 N7 -178.2(3) . . . . ?
O6 C21 C22 C23 -172.2(3) . . . . ?
O5 C21 C22 C23 4.7(4) . . . . ?
N7 C22 C23 C24 -1.7(5) . . . . ?
C21 C22 C23 C24 175.2(3) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C22 N7 C26 C25 -1.2(4) . . . . ?
C22 N7 C26 C27 175.8(2) . . . . ?
C24 C25 C26 N7 -0.5(5) . . . . ?
C24 C25 C26 C27 -177.3(3) . . . . ?
N7 C26 C27 O8 -5.7(5) . . . . ?
C25 C26 C27 O8 171.4(3) . . . . ?
N7 C26 C27 O7 179.5(3) . . . . ?
C25 C26 C27 O7 -3.4(4) . . . . ?
O13 O11 C29 C35 -115(19) 2_766 . . 2_766 ?
C34 O11 C29 C35 54(18) 2_766 . . 2_766 ?
C33 O11 C29 C35 56(19) 2_766 . . 2_766 ?
C34 O11 C29 O13 170(2) 2_766 . . 2_766 ?
C35 O11 C29 O13 115(19) 2_766 . . 2_766 ?
C33 O11 C29 O13 171.1(7) 2_766 . . 2_766 ?
O13 O11 C29 O10 17(2) 2_766 . . . ?
C34 O11 C29 O10 -173(4) 2_766 . . . ?
C35 O11 C29 O10 133(21) 2_766 . . . ?
C33 O11 C29 O10 -171(2) 2_766 . . . ?
O13 O11 C29 C34 -170(2) 2_766 . . 2_766 ?
C35 O11 C29 C34 -54(17) 2_766 . . 2_766 ?
C33 O11 C29 C34 1.6(19) 2_766 . . 2_766 ?
O13 O11 C29 O12 -107(8) 2_766 . . 2_766 ?
C34 O11 C29 O12 63(6) 2_766 . . 2_766 ?
C35 O11 C29 O12 9(12) 2_766 . . 2_766 ?
C33 O11 C29 O12 64(8) 2_766 . . 2_766 ?
O13 O11 C29 C30 -173(4) 2_766 . . . ?
C34 O11 C29 C30 -4(2) 2_766 . . . ?
C35 O11 C29 C30 -58(16) 2_766 . . . ?
C33 O11 C29 C30 -2(4) 2_766 . . . ?
O13 O10 C29 C35 140(14) 2_766 . . 2_766 ?
O12 O10 C29 C35 -10(12) 2_766 . . 2_766 ?
C35 O10 C29 O13 -140(14) 2_766 . . 2_766 ?
O12 O10 C29 O13 -151(2) 2_766 . . 2_766 ?
C35 O10 C29 O11 -158(16) 2_766 . . . ?
O13 O10 C29 O11 -18(2) 2_766 . . . ?
O12 O10 C29 O11 -169(4) 2_766 . . . ?
C35 O10 C29 C34 52(7) 2_766 . . 2_766 ?
O13 O10 C29 C34 -168(14) 2_766 . . 2_766 ?
O12 O10 C29 C34 41(12) 2_766 . . 2_766 ?
C35 O10 C29 O12 10(12) 2_766 . . 2_766 ?
O13 O10 C29 O12 151(2) 2_766 . . 2_766 ?
C35 O10 C29 C30 31(10) 2_766 . . . ?
O13 O10 C29 C30 172(3) 2_766 . . . ?
O12 O10 C29 C30 21.1(14) 2_766 . . . ?
N8 N8 C30 C35 -88(46) 2_766 . . 2_766 ?
C34 N8 C30 C35 -4.4(19) 2_766 . . 2_766 ?
C34 N8 C30 C35 175.6(19) . . . 2_766 ?
C30 N8 C30 C35 -10(33) 2_766 . . 2_766 ?
N8 N8 C30 O12 -148(10) 2_766 . . 2_766 ?
C34 N8 C30 O12 -64.0(16) 2_766 . . 2_766 ?
C34 N8 C30 O12 116.0(16) . . . 2_766 ?
C30 N8 C30 O12 -70(32) 2_766 . . 2_766 ?
N8 N8 C30 C31 101(9) 2_766 . . . ?
C34 N8 C30 C31 -175.1(4) 2_766 . . . ?
C34 N8 C30 C31 4.9(4) . . . . ?
C30 N8 C30 C31 179(100) 2_766 . . . ?
C34 N8 C30 N8 84(100) 2_766 . . 2_766 ?
C34 N8 C30 N8 -96(100) . . . 2_766 ?
C30 N8 C30 N8 78(100) 2_766 . . 2_766 ?
N8 N8 C30 C34 -84(9) 2_766 . . 2_766 ?
C34 N8 C30 C34 180.000(3) . . . 2_766 ?
C30 N8 C30 C34 -6(32) 2_766 . . 2_766 ?
N8 N8 C30 C29 -82(43) 2_766 . . . ?
C34 N8 C30 C29 2.4(15) 2_766 . . . ?
C34 N8 C30 C29 -177.6(15) . . . . ?
C30 N8 C30 C29 -4(33) 2_766 . . . ?
O13 C29 C30 C35 2(3) 2_766 . . 2_766 ?
O11 C29 C30 C35 146(18) . . . 2_766 ?
O10 C29 C30 C35 -43(13) . . . 2_766 ?
C34 C29 C30 C35 142(16) 2_766 . . 2_766 ?
O12 C29 C30 C35 -21(14) 2_766 . . 2_766 ?
C35 C29 C30 N8 -144(14) 2_766 . . . ?
O13 C29 C30 N8 -142(15) 2_766 . . . ?
O11 C29 C30 N8 2(4) . . . . ?
O10 C29 C30 N8 172.5(16) . . . . ?
C34 C29 C30 N8 -2.3(15) 2_766 . . . ?
O12 C29 C30 N8 -164.6(5) 2_766 . . . ?
C35 C29 C30 O12 21(14) 2_766 . . 2_766 ?
O13 C29 C30 O12 23(15) 2_766 . . 2_766 ?
O11 C29 C30 O12 166(4) . . . 2_766 ?
O10 C29 C30 O12 -22.8(15) . . . 2_766 ?
C34 C29 C30 O12 162.3(16) 2_766 . . 2_766 ?
C35 C29 C30 C31 34(16) 2_766 . . . ?
O13 C29 C30 C31 36(16) 2_766 . . . ?
O11 C29 C30 C31 179(2) . . . . ?
O10 C29 C30 C31 -10(3) . . . . ?
C34 C29 C30 C31 175.2(4) 2_766 . . . ?
O12 C29 C30 C31 12.9(16) 2_766 . . . ?
C35 C29 C30 N8 -144(14) 2_766 . . 2_766 ?
O13 C29 C30 N8 -142(15) 2_766 . . 2_766 ?
O11 C29 C30 N8 2(4) . . . 2_766 ?
O10 C29 C30 N8 172.5(16) . . . 2_766 ?
C34 C29 C30 N8 -2.3(15) 2_766 . . 2_766 ?
O12 C29 C30 N8 -164.6(5) 2_766 . . 2_766 ?
C35 C29 C30 C34 -142(16) 2_766 . . 2_766 ?
O13 C29 C30 C34 -140(16) 2_766 . . 2_766 ?
O11 C29 C30 C34 4(2) . . . 2_766 ?
O10 C29 C30 C34 175(3) . . . 2_766 ?
O12 C29 C30 C34 -162.3(16) 2_766 . . 2_766 ?
C35 C30 C31 C32 -173.4(17) 2_766 . . . ?
N8 C30 C31 C32 -2.0(2) . . . . ?
O12 C30 C31 C32 -166.6(4) 2_766 . . . ?
N8 C30 C31 C32 -2.0(2) 2_766 . . . ?
C34 C30 C31 C32 -87(6) 2_766 . . . ?
C29 C30 C31 C32 -179.3(16) . . . . ?
C35 C30 C31 O12 -6.8(17) 2_766 . . 2_766 ?
N8 C30 C31 O12 164.6(5) . . . 2_766 ?
N8 C30 C31 O12 164.6(5) 2_766 . . 2_766 ?
C34 C30 C31 O12 80(6) 2_766 . . 2_766 ?
C29 C30 C31 O12 -12.7(16) . . . 2_766 ?
C35 C30 C31 O1W 171.3(19) 2_766 . . 2_766 ?
N8 C30 C31 O1W -17.3(10) . . . 2_766 ?
O12 C30 C31 O1W 178.1(10) 2_766 . . 2_766 ?
N8 C30 C31 O1W -17.3(10) 2_766 . . 2_766 ?
C34 C30 C31 O1W -102(6) 2_766 . . 2_766 ?
C29 C30 C31 O1W 165.4(18) . . . 2_766 ?
C30 C31 C32 O1W -102(4) . . . 2_766 ?
O12 C31 C32 O1W -178(3) 2_766 . . 2_766 ?
C30 C31 C32 C33 0.1(3) . . . . ?
O12 C31 C32 C33 -76(3) 2_766 . . . ?
O1W C31 C32 C33 102(4) 2_766 . . . ?
O1W C32 C33 C34 108(4) 2_766 . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C31 C32 C33 O1W -109(4) . . . 2_766 ?
O1W C32 C33 O11 171(15) 2_766 . . 2_766 ?
C31 C32 C33 O11 62(17) . . . 2_766 ?
C34 N8 C34 N8 13(100) 2_766 . . 2_766 ?
C30 N8 C34 N8 17(63) . . . 2_766 ?
C30 N8 C34 N8 -163(100) 2_766 . . 2_766 ?
N8 N8 C34 C33 -23(3) 2_766 . . . ?
C34 N8 C34 C33 -10(100) 2_766 . . . ?
C30 N8 C34 C33 -6.3(5) . . . . ?
C30 N8 C34 C33 173.7(5) 2_766 . . . ?
N8 N8 C34 O11 -165(5) 2_766 . . 2_766 ?
C34 N8 C34 O11 -153(100) 2_766 . . 2_766 ?
C30 N8 C34 O11 -149(2) . . . 2_766 ?
C30 N8 C34 O11 31(2) 2_766 . . 2_766 ?
N8 N8 C34 C30 163(2) 2_766 . . 2_766 ?
C34 N8 C34 C30 176(100) 2_766 . . 2_766 ?
C30 N8 C34 C30 180.000(3) . . . 2_766 ?
N8 N8 C34 C29 166(15) 2_766 . . 2_766 ?
C34 N8 C34 C29 179(100) 2_766 . . 2_766 ?
C30 N8 C34 C29 -177.3(17) . . . 2_766 ?
C30 N8 C34 C29 2.7(17) 2_766 . . 2_766 ?
N8 N8 C34 C35 160(15) 2_766 . . . ?
C34 N8 C34 C35 172(100) 2_766 . . . ?
C30 N8 C34 C35 176.4(15) . . . . ?
C30 N8 C34 C35 -3.6(15) 2_766 . . . ?
C32 C33 C34 N8 4.8(6) . . . 2_766 ?
O1W C33 C34 N8 21.3(12) 2_766 . . 2_766 ?
O11 C33 C34 N8 -173.1(5) 2_766 . . 2_766 ?
C32 C33 C34 N8 4.8(6) . . . . ?
O1W C33 C34 N8 21.3(12) 2_766 . . . ?
O11 C33 C34 N8 -173.1(5) 2_766 . . . ?
C32 C33 C34 O11 177.9(5) . . . 2_766 ?
O1W C33 C34 O11 -165.6(11) 2_766 . . 2_766 ?
C32 C33 C34 C30 126(4) . . . 2_766 ?
O1W C33 C34 C30 142(4) 2_766 . . 2_766 ?
O11 C33 C34 C30 -52(4) 2_766 . . 2_766 ?
C32 C33 C34 C29 176.6(16) . . . 2_766 ?
O1W C33 C34 C29 -166.8(18) 2_766 . . 2_766 ?
O11 C33 C34 C29 -1.3(16) 2_766 . . 2_766 ?
C32 C33 C34 C35 -178.2(17) . . . . ?
O1W C33 C34 C35 -162(2) 2_766 . . . ?
O11 C33 C34 C35 3.9(17) 2_766 . . . ?
C30 O12 C35 C29 -118(28) 2_766 . . 2_766 ?
O10 O12 C35 C29 33(26) 2_766 . . 2_766 ?
C31 O12 C35 C29 -110(26) 2_766 . . 2_766 ?
C30 O12 C35 O10 -152(2) 2_766 . . 2_766 ?
C31 O12 C35 O10 -143.7(7) 2_766 . . 2_766 ?
C29 O12 C35 O10 -33(26) 2_766 . . 2_766 ?
C30 O12 C35 O13 -175(4) 2_766 . . . ?
O10 O12 C35 O13 -23(2) 2_766 . . . ?
C31 O12 C35 O13 -167(2) 2_766 . . . ?
C29 O12 C35 O13 -57(24) 2_766 . . . ?
O10 O12 C35 C30 152(2) 2_766 . . 2_766 ?
C31 O12 C35 C30 7.9(19) 2_766 . . 2_766 ?
C29 O12 C35 C30 118(28) 2_766 . . 2_766 ?
C30 O12 C35 O11 130(36) 2_766 . . 2_766 ?
O10 O12 C35 O11 -79(34) 2_766 . . 2_766 ?
C31 O12 C35 O11 138(34) 2_766 . . 2_766 ?
C29 O12 C35 O11 -112(22) 2_766 . . 2_766 ?
C30 O12 C35 C34 13(2) 2_766 . . . ?
O10 O12 C35 C34 164(4) 2_766 . . . ?
C31 O12 C35 C34 21(4) 2_766 . . . ?
C29 O12 C35 C34 131(30) 2_766 . . . ?
O11 O13 C35 C29 29(14) 2_766 . . 2_766 ?
O10 O13 C35 C29 -128(16) 2_766 . . 2_766 ?
C29 O13 C35 O12 154(18) 2_766 . . . ?
O11 O13 C35 O12 -177(4) 2_766 . . . ?
O10 O13 C35 O12 26(2) 2_766 . . . ?
C29 O13 C35 O10 128(16) 2_766 . . 2_766 ?
O11 O13 C35 O10 156.9(16) 2_766 . . 2_766 ?
C29 O13 C35 C30 -2(2) 2_766 . . 2_766 ?
O11 O13 C35 C30 27(14) 2_766 . . 2_766 ?
O10 O13 C35 C30 -130(15) 2_766 . . 2_766 ?
C29 O13 C35 O11 -29(14) 2_766 . . 2_766 ?
O10 O13 C35 O11 -156.9(16) 2_766 . . 2_766 ?
C29 O13 C35 C34 -33(13) 2_766 . . . ?
O11 O13 C35 C34 -4.0(16) 2_766 . . . ?
O10 O13 C35 C34 -161(3) 2_766 . . . ?
N8 C34 C35 C29 153(12) 2_766 . . 2_766 ?
N8 C34 C35 C29 153(12) . . . 2_766 ?
C33 C34 C35 C29 -24(14) . . . 2_766 ?
O11 C34 C35 C29 -20(12) 2_766 . . 2_766 ?
C30 C34 C35 C29 149(14) 2_766 . . 2_766 ?
N8 C34 C35 O12 -9(4) 2_766 . . . ?
N8 C34 C35 O12 -9(4) . . . . ?
C33 C34 C35 O12 173(2) . . . . ?
O11 C34 C35 O12 177(4) 2_766 . . . ?
C30 C34 C35 O12 -13(2) 2_766 . . . ?
C29 C34 C35 O12 -163(16) 2_766 . . . ?
N8 C34 C35 O10 123(7) 2_766 . . 2_766 ?
N8 C34 C35 O10 123(7) . . . 2_766 ?
C33 C34 C35 O10 -54(8) . . . 2_766 ?
O11 C34 C35 O10 -50(6) 2_766 . . 2_766 ?
C30 C34 C35 O10 120(8) 2_766 . . 2_766 ?
C29 C34 C35 O10 -30(7) 2_766 . . 2_766 ?
N8 C34 C35 O13 177.1(17) 2_766 . . . ?
N8 C34 C35 O13 177.1(17) . . . . ?
C33 C34 C35 O13 0(3) . . . . ?
O11 C34 C35 O13 3.8(15) 2_766 . . . ?
C30 C34 C35 O13 173(3) 2_766 . . . ?
C29 C34 C35 O13 24(11) 2_766 . . . ?
N8 C34 C35 C30 3.8(16) 2_766 . . 2_766 ?
N8 C34 C35 C30 3.8(16) . . . 2_766 ?
C33 C34 C35 C30 -173.5(5) . . . 2_766 ?
O11 C34 C35 C30 -169.4(19) 2_766 . . 2_766 ?
C29 C34 C35 C30 -149(14) 2_766 . . 2_766 ?
N8 C34 C35 O11 173.2(5) 2_766 . . 2_766 ?
N8 C34 C35 O11 173.2(5) . . . 2_766 ?
C33 C34 C35 O11 -4.1(18) . . . 2_766 ?
C30 C34 C35 O11 169.4(19) 2_766 . . 2_766 ?
C29 C34 C35 O11 20(12) 2_766 . . 2_766 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N7 0.83(3) 2.24(3) 3.051(3) 167(3) .
N1 H1 O8 0.83(3) 2.55(3) 3.051(3) 120(2) .
N5 H5A O6 0.80(3) 2.13(3) 2.853(3) 150(3) 1_455
N5 H5A O4 0.80(3) 2.63(3) 3.135(3) 123(3) 2_657
O5 H5B O4 0.828(10) 1.676(11) 2.503(3) 178(5) 2_757
O7 H7A O9 0.94(4) 1.65(4) 2.581(3) 173(4) .
O9 H9 O12 0.82 2.22 3.032(7) 170.1 2_666
O9 H9 O10 0.82 2.58 3.316(6) 150.8 1_455
O10 H10A O1 0.85 1.68 2.507(4) 163.9 1_655
O13 H13D O1 0.85 1.68 2.368(4) 135.6 2_666

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 954131'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H53 N16 O25.50 Zn3'
_chemical_formula_weight         1698.43

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.9875(7)
_cell_length_b                   21.4600(18)
_cell_length_c                   34.472(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.236(5)
_cell_angle_gamma                90.00
_cell_volume                     7161.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    757
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      23.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3468
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_process_details   ?

_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  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34483
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_sigmaI/netI    0.1893
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         23.35
_reflns_number_total             10369
_reflns_number_gt                4447
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0860P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10369
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63991(10) 0.83096(5) 0.11132(3) 0.0317(3) Uani 1 1 d . . .
Zn2 Zn 0.05418(11) 0.76171(5) 0.48679(3) 0.0410(3) Uani 1 1 d . . .
Zn3 Zn 0.14344(11) 0.59032(5) 0.25009(3) 0.0432(3) Uani 1 1 d . . .
O1 O -0.0527(8) 1.0457(4) 0.5587(3) 0.084(3) Uani 1 1 d . . .
O2 O 0.1041(10) 0.9777(4) 0.5876(3) 0.103(3) Uani 1 1 d . . .
H2 H 0.1063 0.9965 0.6085 0.155 Uiso 1 1 calc R . .
O3 O -0.3260(8) 0.8195(4) 0.4181(2) 0.077(3) Uani 1 1 d . . .
O4 O -0.1368(6) 0.7635(3) 0.44236(18) 0.0464(17) Uani 1 1 d . . .
O5 O 0.2312(7) 0.9256(3) 0.3386(2) 0.058(2) Uani 1 1 d . . .
H5 H 0.1981 0.9339 0.3150 0.087 Uiso 1 1 calc R . .
O6 O 0.0347(9) 0.8746(4) 0.3329(2) 0.105(4) Uani 1 1 d . . .
O7 O 0.3893(7) 0.8628(4) 0.5420(2) 0.066(2) Uani 1 1 d . . .
O8 O 0.2367(6) 0.7839(3) 0.52899(18) 0.0436(17) Uani 1 1 d . . .
O9 O 0.2037(7) 0.5401(3) 0.3646(2) 0.0492(18) Uani 1 1 d . . .
H9 H 0.2439 0.5386 0.3466 0.074 Uiso 1 1 calc R . .
O10 O 0.3015(8) 0.6339(4) 0.3754(2) 0.071(2) Uani 1 1 d . . .
O11 O -0.0619(8) 0.5998(3) 0.5307(2) 0.064(2) Uani 1 1 d . . .
O12 O -0.0147(7) 0.7000(3) 0.5232(2) 0.0536(19) Uani 1 1 d . . .
O13 O 0.3738(8) 0.6118(4) 0.1155(2) 0.067(2) Uani 1 1 d . . .
H13 H 0.4315 0.6378 0.1259 0.100 Uiso 1 1 calc R . .
O14 O 0.4637(8) 0.5190(4) 0.1085(2) 0.077(3) Uani 1 1 d . . .
O15 O 0.4732(6) 0.4863(3) 0.31322(19) 0.0477(18) Uani 1 1 d . . .
O16 O 0.2794(6) 0.5423(3) 0.29732(17) 0.0418(17) Uani 1 1 d . . .
O17 O 0.5198(9) 0.7555(5) 0.3609(3) 0.098(3) Uani 1 1 d . . .
H17 H 0.5867 0.7362 0.3574 0.147 Uiso 1 1 calc R . .
O18 O 0.5281(9) 0.8430(4) 0.3286(3) 0.099(3) Uani 1 1 d . . .
O19 O 0.0222(6) 0.6428(3) 0.20429(19) 0.0503(18) Uani 1 1 d . . .
O20 O -0.0807(7) 0.7353(3) 0.1975(2) 0.061(2) Uani 1 1 d . . .
O21 O -0.1936(8) 0.6770(3) 0.3868(2) 0.058(2) Uani 1 1 d . . .
H21 H -0.1960 0.7072 0.4013 0.087 Uiso 1 1 calc R . .
O22 O -0.0857(10) 0.7423(4) 0.3554(3) 0.102(3) Uani 1 1 d . . .
O23 O -0.1738(7) 0.4646(3) 0.23392(19) 0.0535(19) Uani 1 1 d . . .
O24 O 0.0190(7) 0.5137(3) 0.22998(19) 0.0470(18) Uani 1 1 d . . .
O1W O 0.2006(11) 0.0825(6) 0.6348(3) 0.183(6) Uani 1 1 d . . .
H1WA H 0.2595 0.0573 0.6295 0.275 Uiso 1 1 d R . .
H1WB H 0.1915 0.0756 0.6582 0.275 Uiso 1 1 d R . .
O2W O 0.525(3) 0.9792(11) 0.5340(7) 0.174(10) Uani 0.50 1 d P . .
N1 N 0.4846(7) 0.9701(3) 0.1018(2) 0.0341(19) Uani 1 1 d . . .
H1A H 0.5009 0.9799 0.1267 0.041 Uiso 1 1 calc R . .
N2 N 0.5296(7) 0.9174(3) 0.0887(2) 0.0314(18) Uani 1 1 d . . .
N3 N 0.5813(7) 0.8189(3) 0.0499(2) 0.0333(19) Uani 1 1 d . . .
N4 N 0.7179(7) 0.7419(3) 0.1022(2) 0.0348(19) Uani 1 1 d . . .
N5 N 0.7694(7) 0.6917(4) 0.1243(2) 0.041(2) Uani 1 1 d . . .
H5A H 0.8034 0.6929 0.1498 0.049 Uiso 1 1 calc R . .
N6 N 0.9412(7) 0.8896(3) 0.1106(2) 0.0362(19) Uani 1 1 d . . .
H6A H 0.9357 0.8874 0.0854 0.043 Uiso 1 1 calc R . .
N7 N 0.8381(7) 0.8746(3) 0.1281(2) 0.0282(17) Uani 1 1 d . . .
N8 N 0.6751(7) 0.8424(3) 0.1722(2) 0.0270(17) Uani 1 1 d . . .
N9 N 0.4564(7) 0.7922(3) 0.1265(2) 0.0320(19) Uani 1 1 d . . .
N10 N 0.3321(7) 0.7670(3) 0.1092(2) 0.038(2) Uani 1 1 d . . .
H10A H 0.3062 0.7576 0.0842 0.046 Uiso 1 1 calc R . .
N11 N -0.0461(7) 0.8464(3) 0.5004(2) 0.0359(19) Uani 1 1 d . . .
N12 N 0.1639(7) 0.8162(3) 0.4516(2) 0.0344(19) Uani 1 1 d . . .
N13 N 0.0963(7) 0.6732(3) 0.4619(2) 0.0350(19) Uani 1 1 d . . .
N14 N 0.3008(7) 0.5600(3) 0.2239(2) 0.041(2) Uani 1 1 d . . .
N15 N 0.2169(8) 0.6839(4) 0.2674(2) 0.041(2) Uani 1 1 d . . .
N16 N -0.0135(7) 0.5978(4) 0.2832(2) 0.040(2) Uani 1 1 d . . .
C1 C 0.3500(10) 1.0657(5) 0.0808(3) 0.057(3) Uani 1 1 d . . .
H1B H 0.4166 1.0890 0.1003 0.085 Uiso 1 1 calc R . .
H1C H 0.2706 1.0574 0.0910 0.085 Uiso 1 1 calc R . .
H1D H 0.3227 1.0894 0.0566 0.085 Uiso 1 1 calc R . .
C2 C 0.4123(9) 1.0058(5) 0.0726(3) 0.040(3) Uani 1 1 d . . .
C3 C 0.4090(9) 0.9759(4) 0.0380(3) 0.043(3) Uani 1 1 d . . .
H3A H 0.3665 0.9894 0.0123 0.051 Uiso 1 1 calc R . .
C4 C 0.4834(8) 0.9198(4) 0.0488(3) 0.035(2) Uani 1 1 d . . .
C5 C 0.5141(8) 0.8648(4) 0.0261(3) 0.034(2) Uani 1 1 d . . .
C6 C 0.4771(9) 0.8583(5) -0.0155(3) 0.044(3) Uani 1 1 d . . .
H6B H 0.4322 0.8900 -0.0320 0.052 Uiso 1 1 calc R . .
C7 C 0.5101(10) 0.8027(5) -0.0310(3) 0.054(3) Uani 1 1 d . . .
H7A H 0.4896 0.7975 -0.0586 0.065 Uiso 1 1 calc R . .
C8 C 0.5718(10) 0.7553(5) -0.0070(3) 0.049(3) Uani 1 1 d . . .
H8A H 0.5882 0.7171 -0.0177 0.058 Uiso 1 1 calc R . .
C9 C 0.6099(9) 0.7658(5) 0.0346(3) 0.039(2) Uani 1 1 d . . .
C10 C 0.6786(9) 0.7200(4) 0.0647(3) 0.037(2) Uani 1 1 d . . .
C11 C 0.7058(10) 0.6566(5) 0.0633(3) 0.059(3) Uani 1 1 d . . .
H11A H 0.6895 0.6311 0.0408 0.071 Uiso 1 1 calc R . .
C12 C 0.7619(10) 0.6395(5) 0.1023(3) 0.049(3) Uani 1 1 d . . .
C13 C 0.8103(12) 0.5773(5) 0.1210(4) 0.086(4) Uani 1 1 d . . .
H13A H 0.7838 0.5731 0.1458 0.129 Uiso 1 1 calc R . .
H13B H 0.9090 0.5747 0.1259 0.129 Uiso 1 1 calc R . .
H13C H 0.7689 0.5445 0.1031 0.129 Uiso 1 1 calc R . .
C14 C 1.1826(9) 0.9277(5) 0.1261(3) 0.054(3) Uani 1 1 d . . .
H14A H 1.1675 0.9232 0.0977 0.081 Uiso 1 1 calc R . .
H14B H 1.2583 0.9017 0.1393 0.081 Uiso 1 1 calc R . .
H14C H 1.2038 0.9704 0.1335 0.081 Uiso 1 1 calc R . .
C15 C 1.0544(9) 0.9087(4) 0.1386(3) 0.039(3) Uani 1 1 d . . .
C16 C 1.0230(9) 0.9058(4) 0.1749(3) 0.036(2) Uani 1 1 d . . .
H16A H 1.0802 0.9158 0.1997 0.043 Uiso 1 1 calc R . .
C17 C 0.8883(8) 0.8848(4) 0.1670(3) 0.027(2) Uani 1 1 d . . .
C18 C 0.7956(9) 0.8686(4) 0.1924(3) 0.031(2) Uani 1 1 d . . .
C19 C 0.8242(10) 0.8777(4) 0.2335(3) 0.045(3) Uani 1 1 d . . .
H19A H 0.9066 0.8960 0.2474 0.054 Uiso 1 1 calc R . .
C20 C 0.7246(10) 0.8585(5) 0.2536(3) 0.047(3) Uani 1 1 d . . .
H20A H 0.7410 0.8637 0.2811 0.057 Uiso 1 1 calc R . .
C21 C 0.6047(10) 0.8323(5) 0.2329(3) 0.056(3) Uani 1 1 d . . .
H21A H 0.5388 0.8191 0.2461 0.068 Uiso 1 1 calc R . .
C22 C 0.5820(9) 0.8255(4) 0.1917(3) 0.034(2) Uani 1 1 d . . .
C23 C 0.4564(9) 0.7981(4) 0.1649(3) 0.032(2) Uani 1 1 d . . .
C24 C 0.3302(9) 0.7768(4) 0.1716(3) 0.047(3) Uani 1 1 d . . .
H24A H 0.3052 0.7756 0.1959 0.056 Uiso 1 1 calc R . .
C25 C 0.2530(9) 0.7583(4) 0.1353(3) 0.037(2) Uani 1 1 d . . .
C26 C 0.1108(9) 0.7315(5) 0.1222(3) 0.060(3) Uani 1 1 d . . .
H26A H 0.1144 0.6875 0.1274 0.090 Uiso 1 1 calc R . .
H26B H 0.0749 0.7388 0.0941 0.090 Uiso 1 1 calc R . .
H26C H 0.0519 0.7511 0.1368 0.090 Uiso 1 1 calc R . .
C27 C -0.0023(12) 0.9935(6) 0.5614(4) 0.063(3) Uani 1 1 d . . .
C28 C -0.0600(10) 0.9465(5) 0.5299(3) 0.047(3) Uani 1 1 d . . .
C29 C 0.0014(9) 0.8890(4) 0.5285(3) 0.043(3) Uani 1 1 d . . .
H29A H 0.0804 0.8796 0.5483 0.051 Uiso 1 1 calc R . .
C30 C -0.1781(11) 0.9589(5) 0.5013(3) 0.055(3) Uani 1 1 d . . .
H30A H -0.2233 0.9968 0.5013 0.066 Uiso 1 1 calc R . .
C31 C -0.2304(10) 0.9147(5) 0.4720(3) 0.054(3) Uani 1 1 d . . .
H31A H -0.3110 0.9226 0.4524 0.064 Uiso 1 1 calc R . .
C32 C -0.1622(10) 0.8598(5) 0.4724(3) 0.040(2) Uani 1 1 d . . .
C33 C -0.2123(11) 0.8108(5) 0.4412(3) 0.046(3) Uani 1 1 d . . .
C34 C 0.1463(12) 0.8895(5) 0.3517(3) 0.048(3) Uani 1 1 d . . .
C35 C 0.2032(10) 0.8709(4) 0.3948(3) 0.038(2) Uani 1 1 d . . .
C36 C 0.1275(10) 0.8315(4) 0.4126(3) 0.042(2) Uani 1 1 d . . .
H36A H 0.0468 0.8144 0.3967 0.050 Uiso 1 1 calc R . .
C37 C 0.3248(10) 0.8953(5) 0.4183(3) 0.046(3) Uani 1 1 d . . .
H37A H 0.3812 0.9201 0.4070 0.056 Uiso 1 1 calc R . .
C38 C 0.3612(9) 0.8821(5) 0.4588(3) 0.044(3) Uani 1 1 d . . .
H38A H 0.4400 0.8995 0.4754 0.053 Uiso 1 1 calc R . .
C39 C 0.2778(9) 0.8424(4) 0.4742(3) 0.038(2) Uani 1 1 d . . .
C40 C 0.3046(10) 0.8285(6) 0.5186(3) 0.049(3) Uani 1 1 d . . .
C41 C 0.2289(10) 0.5937(5) 0.3832(3) 0.042(3) Uani 1 1 d . . .
C42 C 0.1568(8) 0.6029(4) 0.4162(3) 0.030(2) Uani 1 1 d . . .
C43 C 0.1538(9) 0.6612(4) 0.4316(3) 0.037(2) Uani 1 1 d . . .
H43A H 0.1933 0.6938 0.4206 0.044 Uiso 1 1 calc R . .
C44 C 0.1004(10) 0.5543(4) 0.4320(3) 0.048(3) Uani 1 1 d . . .
H44A H 0.1018 0.5142 0.4221 0.058 Uiso 1 1 calc R . .
C45 C 0.0410(10) 0.5667(4) 0.4635(3) 0.046(3) Uani 1 1 d . . .
H45A H 0.0001 0.5346 0.4747 0.055 Uiso 1 1 calc R . .
C46 C 0.0423(9) 0.6263(4) 0.4782(3) 0.036(2) Uani 1 1 d . . .
C47 C -0.0177(10) 0.6432(5) 0.5138(3) 0.044(3) Uani 1 1 d . . .
C48 C 0.4189(11) 0.5563(6) 0.1274(3) 0.057(3) Uani 1 1 d . . .
C49 C 0.4072(9) 0.5426(5) 0.1694(3) 0.042(3) Uani 1 1 d . . .
C50 C 0.3141(10) 0.5723(5) 0.1865(3) 0.051(3) Uani 1 1 d . . .
H50A H 0.2570 0.6025 0.1716 0.061 Uiso 1 1 calc R . .
C51 C 0.4882(9) 0.4968(5) 0.1918(3) 0.044(3) Uani 1 1 d . . .
H51A H 0.5478 0.4735 0.1807 0.053 Uiso 1 1 calc R . .
C52 C 0.4806(9) 0.4858(4) 0.2308(3) 0.042(3) Uani 1 1 d . . .
H52A H 0.5363 0.4556 0.2463 0.051 Uiso 1 1 calc R . .
C53 C 0.3906(8) 0.5195(4) 0.2463(3) 0.033(2) Uani 1 1 d . . .
C54 C 0.3796(10) 0.5144(4) 0.2895(3) 0.036(2) Uani 1 1 d . . .
C55 C 0.4791(12) 0.7943(7) 0.3323(4) 0.067(3) Uani 1 1 d . . .
C56 C 0.3547(10) 0.7697(5) 0.3009(3) 0.047(3) Uani 1 1 d . . .
C57 C 0.3257(9) 0.7060(5) 0.2956(3) 0.051(3) Uani 1 1 d . . .
H57A H 0.3835 0.6777 0.3121 0.061 Uiso 1 1 calc R . .
C58 C 0.2694(11) 0.8114(5) 0.2776(3) 0.054(3) Uani 1 1 d . . .
H58A H 0.2882 0.8538 0.2800 0.065 Uiso 1 1 calc R . .
C59 C 0.1549(10) 0.7896(5) 0.2507(3) 0.048(3) Uani 1 1 d . . .
H59A H 0.0921 0.8177 0.2356 0.058 Uiso 1 1 calc R . .
C60 C 0.1314(9) 0.7271(5) 0.2455(3) 0.042(3) Uani 1 1 d . . .
C61 C 0.0134(10) 0.6990(6) 0.2133(3) 0.044(3) Uani 1 1 d . . .
C62 C -0.1359(10) 0.6934(5) 0.3579(3) 0.047(3) Uani 1 1 d . . .
C63 C -0.1329(9) 0.6412(4) 0.3291(3) 0.039(2) Uani 1 1 d . . .
C64 C -0.0289(9) 0.6422(5) 0.3094(3) 0.043(3) Uani 1 1 d . . .
H64A H 0.0336 0.6751 0.3143 0.052 Uiso 1 1 calc R . .
C65 C -0.2261(10) 0.5927(5) 0.3220(3) 0.047(3) Uani 1 1 d . . .
H65A H -0.2958 0.5896 0.3354 0.056 Uiso 1 1 calc R . .
C66 C -0.2114(10) 0.5489(4) 0.2939(3) 0.047(3) Uani 1 1 d . . .
H66A H -0.2751 0.5166 0.2875 0.056 Uiso 1 1 calc R . .
C67 C -0.1063(9) 0.5520(4) 0.2755(3) 0.033(2) Uani 1 1 d . . .
C68 C -0.0847(12) 0.5068(5) 0.2434(3) 0.044(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
Zn1 N8 2.056(7) . ?
Zn1 N3 2.071(7) . ?
Zn1 N4 2.117(7) . ?
Zn1 N7 2.137(7) . ?
Zn1 N9 2.190(7) . ?
Zn1 N2 2.199(7) . ?
Zn2 O12 2.055(7) . ?
Zn2 O8 2.088(6) . ?
Zn2 O4 2.132(6) . ?
Zn2 N12 2.166(7) . ?
Zn2 N13 2.167(7) . ?
Zn2 N11 2.181(7) . ?
Zn3 O19 2.071(6) . ?
Zn3 O24 2.074(7) . ?
Zn3 N14 2.100(8) . ?
Zn3 O16 2.114(6) . ?
Zn3 N16 2.160(7) . ?
Zn3 N15 2.170(8) . ?
O1 C27 1.224(12) . ?
O2 C27 1.261(12) . ?
O2 H2 0.8200 . ?
O3 C33 1.230(11) . ?
O4 C33 1.260(11) . ?
O5 C34 1.308(11) . ?
O5 H5 0.8200 . ?
O6 C34 1.188(11) . ?
O7 C40 1.255(11) . ?
O8 C40 1.274(11) . ?
O9 C41 1.310(11) . ?
O9 H9 0.8200 . ?
O10 C41 1.199(11) . ?
O11 C47 1.237(11) . ?
O12 C47 1.260(11) . ?
O13 C48 1.304(12) . ?
O13 H13 0.8200 . ?
O14 C48 1.187(12) . ?
O15 C54 1.237(10) . ?
O16 C54 1.252(10) . ?
O17 C55 1.277(13) . ?
O17 H17 0.8200 . ?
O18 C55 1.175(13) . ?
O19 C61 1.254(11) . ?
O20 C61 1.239(11) . ?
O21 C62 1.315(11) . ?
O21 H21 0.8200 . ?
O22 C62 1.175(11) . ?
O23 C68 1.255(11) . ?
O24 C68 1.242(11) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8497 . ?
N1 C2 1.330(10) . ?
N1 N2 1.336(9) . ?
N1 H1A 0.8600 . ?
N2 C4 1.341(10) . ?
N3 C9 1.317(11) . ?
N3 C5 1.350(10) . ?
N4 C10 1.342(11) . ?
N4 N5 1.345(9) . ?
N5 C12 1.343(11) . ?
N5 H5A 0.8600 . ?
N6 N7 1.353(9) . ?
N6 C15 1.355(10) . ?
N6 H6A 0.8600 . ?
N7 C17 1.331(10) . ?
N8 C22 1.325(10) . ?
N8 C18 1.355(10) . ?
N9 C23 1.332(10) . ?
N9 N10 1.350(8) . ?
N10 C25 1.349(10) . ?
N10 H10A 0.8600 . ?
N11 C29 1.332(11) . ?
N11 C32 1.346(11) . ?
N12 C39 1.335(10) . ?
N12 C36 1.345(11) . ?
N13 C46 1.331(10) . ?
N13 C43 1.336(10) . ?
N14 C53 1.349(10) . ?
N14 C50 1.353(11) . ?
N15 C57 1.353(11) . ?
N15 C60 1.357(11) . ?
N16 C67 1.332(10) . ?
N16 C64 1.347(11) . ?
C1 C2 1.485(12) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.347(12) . ?
C3 C4 1.417(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.489(12) . ?
C5 C6 1.395(11) . ?
C6 C7 1.380(13) . ?
C6 H6B 0.9300 . ?
C7 C8 1.359(13) . ?
C7 H7A 0.9300 . ?
C8 C9 1.406(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.470(12) . ?
C10 C11 1.391(12) . ?
C11 C12 1.374(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.509(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.502(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.366(12) . ?
C16 C17 1.380(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.463(11) . ?
C18 C19 1.390(11) . ?
C19 C20 1.406(12) . ?
C19 H19A 0.9300 . ?
C20 C21 1.356(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.389(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.484(11) . ?
C23 C24 1.412(12) . ?
C24 C25 1.358(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.495(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.488(14) . ?
C28 C30 1.366(13) . ?
C28 C29 1.383(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.390(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.359(12) . ?
C31 H31A 0.9300 . ?
C32 C33 1.499(13) . ?
C34 C35 1.508(12) . ?
C35 C36 1.374(12) . ?
C35 C37 1.386(12) . ?
C36 H36A 0.9300 . ?
C37 C38 1.383(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.384(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.520(13) . ?
C41 C42 1.501(12) . ?
C42 C44 1.361(12) . ?
C42 C43 1.362(11) . ?
C43 H43A 0.9300 . ?
C44 C45 1.384(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.375(12) . ?
C45 H45A 0.9300 . ?
C46 C47 1.534(12) . ?
C48 C49 1.507(13) . ?
C49 C50 1.374(12) . ?
C49 C51 1.382(12) . ?
C50 H50A 0.9300 . ?
C51 C52 1.387(12) . ?
C51 H51A 0.9300 . ?
C52 C53 1.360(12) . ?
C52 H52A 0.9300 . ?
C53 C54 1.522(12) . ?
C55 C56 1.527(14) . ?
C56 C58 1.354(13) . ?
C56 C57 1.401(13) . ?
C57 H57A 0.9300 . ?
C58 C59 1.367(12) . ?
C58 H58A 0.9300 . ?
C59 C60 1.366(13) . ?
C59 H59A 0.9300 . ?
C60 C61 1.529(13) . ?
C62 C63 1.502(13) . ?
C63 C64 1.375(12) . ?
C63 C65 1.377(12) . ?
C64 H64A 0.9300 . ?
C65 C66 1.381(12) . ?
C65 H65A 0.9300 . ?
C66 C67 1.356(12) . ?
C66 H66A 0.9300 . ?
C67 C68 1.528(13) . ?

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
N8 Zn1 N3 173.6(3) . . ?
N8 Zn1 N4 106.4(3) . . ?
N3 Zn1 N4 76.0(3) . . ?
N8 Zn1 N7 76.0(3) . . ?
N3 Zn1 N7 109.9(3) . . ?
N4 Zn1 N7 94.9(3) . . ?
N8 Zn1 N9 75.2(3) . . ?
N3 Zn1 N9 98.9(3) . . ?
N4 Zn1 N9 93.0(3) . . ?
N7 Zn1 N9 151.2(3) . . ?
N8 Zn1 N2 101.9(3) . . ?
N3 Zn1 N2 75.6(3) . . ?
N4 Zn1 N2 151.6(3) . . ?
N7 Zn1 N2 94.4(3) . . ?
N9 Zn1 N2 91.7(3) . . ?
O12 Zn2 O8 95.0(3) . . ?
O12 Zn2 O4 94.3(3) . . ?
O8 Zn2 O4 165.8(3) . . ?
O12 Zn2 N12 168.7(3) . . ?
O8 Zn2 N12 78.0(3) . . ?
O4 Zn2 N12 94.3(3) . . ?
O12 Zn2 N13 78.7(3) . . ?
O8 Zn2 N13 104.7(3) . . ?
O4 Zn2 N13 87.6(3) . . ?
N12 Zn2 N13 94.4(3) . . ?
O12 Zn2 N11 99.5(3) . . ?
O8 Zn2 N11 91.6(3) . . ?
O4 Zn2 N11 76.3(3) . . ?
N12 Zn2 N11 89.6(3) . . ?
N13 Zn2 N11 163.6(3) . . ?
O19 Zn3 O24 89.2(3) . . ?
O19 Zn3 N14 101.5(3) . . ?
O24 Zn3 N14 93.5(3) . . ?
O19 Zn3 O16 175.4(3) . . ?
O24 Zn3 O16 95.2(2) . . ?
N14 Zn3 O16 76.9(3) . . ?
O19 Zn3 N16 89.9(3) . . ?
O24 Zn3 N16 77.4(3) . . ?
N14 Zn3 N16 165.4(3) . . ?
O16 Zn3 N16 92.4(3) . . ?
O19 Zn3 N15 78.5(3) . . ?
O24 Zn3 N15 163.6(3) . . ?
N14 Zn3 N15 99.6(3) . . ?
O16 Zn3 N15 97.4(3) . . ?
N16 Zn3 N15 91.5(3) . . ?
C27 O2 H2 109.5 . . ?
C33 O4 Zn2 117.3(6) . . ?
C34 O5 H5 109.5 . . ?
C40 O8 Zn2 114.2(6) . . ?
C41 O9 H9 109.5 . . ?
C47 O12 Zn2 117.2(6) . . ?
C48 O13 H13 109.5 . . ?
C54 O16 Zn3 117.6(6) . . ?
C55 O17 H17 109.5 . . ?
C61 O19 Zn3 113.4(6) . . ?
C62 O21 H21 109.5 . . ?
C68 O24 Zn3 117.2(7) . . ?
H1WA O1W H1WB 109.5 . . ?
C2 N1 N2 113.4(8) . . ?
C2 N1 H1A 123.3 . . ?
N2 N1 H1A 123.3 . . ?
N1 N2 C4 104.8(7) . . ?
N1 N2 Zn1 140.8(6) . . ?
C4 N2 Zn1 114.3(6) . . ?
C9 N3 C5 120.9(8) . . ?
C9 N3 Zn1 118.8(6) . . ?
C5 N3 Zn1 120.3(6) . . ?
C10 N4 N5 104.3(7) . . ?
C10 N4 Zn1 115.3(6) . . ?
N5 N4 Zn1 137.9(6) . . ?
C12 N5 N4 112.8(8) . . ?
C12 N5 H5A 123.6 . . ?
N4 N5 H5A 123.6 . . ?
N7 N6 C15 110.5(7) . . ?
N7 N6 H6A 124.7 . . ?
C15 N6 H6A 124.7 . . ?
C17 N7 N6 105.6(7) . . ?
C17 N7 Zn1 116.0(5) . . ?
N6 N7 Zn1 137.8(6) . . ?
C22 N8 C18 119.9(7) . . ?
C22 N8 Zn1 121.4(6) . . ?
C18 N8 Zn1 118.7(5) . . ?
C23 N9 N10 104.6(7) . . ?
C23 N9 Zn1 113.9(6) . . ?
N10 N9 Zn1 141.2(6) . . ?
C25 N10 N9 112.7(7) . . ?
C25 N10 H10A 123.6 . . ?
N9 N10 H10A 123.6 . . ?
C29 N11 C32 117.7(8) . . ?
C29 N11 Zn2 129.0(6) . . ?
C32 N11 Zn2 112.6(6) . . ?
C39 N12 C36 117.5(8) . . ?
C39 N12 Zn2 112.2(6) . . ?
C36 N12 Zn2 129.9(6) . . ?
C46 N13 C43 118.7(8) . . ?
C46 N13 Zn2 111.0(6) . . ?
C43 N13 Zn2 130.0(6) . . ?
C53 N14 C50 117.7(8) . . ?
C53 N14 Zn3 114.6(6) . . ?
C50 N14 Zn3 127.5(6) . . ?
C57 N15 C60 116.4(9) . . ?
C57 N15 Zn3 132.8(7) . . ?
C60 N15 Zn3 110.8(6) . . ?
C67 N16 C64 117.9(8) . . ?
C67 N16 Zn3 113.5(6) . . ?
C64 N16 Zn3 128.6(6) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C3 106.7(9) . . ?
N1 C2 C1 121.9(9) . . ?
C3 C2 C1 131.4(9) . . ?
C2 C3 C4 106.0(8) . . ?
C2 C3 H3A 127.0 . . ?
C4 C3 H3A 127.0 . . ?
N2 C4 C3 109.2(8) . . ?
N2 C4 C5 116.5(8) . . ?
C3 C4 C5 134.3(9) . . ?
N3 C5 C6 121.1(9) . . ?
N3 C5 C4 113.2(8) . . ?
C6 C5 C4 125.6(9) . . ?
C7 C6 C5 117.2(9) . . ?
C7 C6 H6B 121.4 . . ?
C5 C6 H6B 121.4 . . ?
C8 C7 C6 121.7(10) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 118.1(10) . . ?
C7 C8 H8A 121.0 . . ?
C9 C8 H8A 121.0 . . ?
N3 C9 C8 120.9(9) . . ?
N3 C9 C10 114.0(8) . . ?
C8 C9 C10 125.0(9) . . ?
N4 C10 C11 111.2(9) . . ?
N4 C10 C9 114.9(8) . . ?
C11 C10 C9 133.7(10) . . ?
C12 C11 C10 105.3(9) . . ?
C12 C11 H11A 127.4 . . ?
C10 C11 H11A 127.4 . . ?
N5 C12 C11 106.4(9) . . ?
N5 C12 C13 122.0(10) . . ?
C11 C12 C13 131.6(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 107.3(8) . . ?
N6 C15 C14 120.0(9) . . ?
C16 C15 C14 132.7(9) . . ?
C15 C16 C17 105.5(8) . . ?
C15 C16 H16A 127.3 . . ?
C17 C16 H16A 127.3 . . ?
N7 C17 C16 111.1(8) . . ?
N7 C17 C18 115.3(7) . . ?
C16 C17 C18 133.5(8) . . ?
N8 C18 C19 121.1(8) . . ?
N8 C18 C17 113.9(7) . . ?
C19 C18 C17 125.1(8) . . ?
C18 C19 C20 117.8(9) . . ?
C18 C19 H19A 121.1 . . ?
C20 C19 H19A 121.1 . . ?
C21 C20 C19 120.3(9) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 118.8(9) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N8 C22 C21 122.1(8) . . ?
N8 C22 C23 112.5(8) . . ?
C21 C22 C23 125.3(8) . . ?
N9 C23 C24 110.5(8) . . ?
N9 C23 C22 116.8(8) . . ?
C24 C23 C22 132.7(9) . . ?
C25 C24 C23 105.8(9) . . ?
C25 C24 H24A 127.1 . . ?
C23 C24 H24A 127.1 . . ?
N10 C25 C24 106.4(8) . . ?
N10 C25 C26 121.4(8) . . ?
C24 C25 C26 132.2(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 O2 124.0(11) . . ?
O1 C27 C28 119.2(11) . . ?
O2 C27 C28 116.6(10) . . ?
C30 C28 C29 117.3(9) . . ?
C30 C28 C27 120.4(10) . . ?
C29 C28 C27 122.3(10) . . ?
N11 C29 C28 123.8(9) . . ?
N11 C29 H29A 118.1 . . ?
C28 C29 H29A 118.1 . . ?
C28 C30 C31 119.8(9) . . ?
C28 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C32 C31 C30 119.0(9) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
N11 C32 C31 122.3(9) . . ?
N11 C32 C33 116.2(9) . . ?
C31 C32 C33 121.5(10) . . ?
O3 C33 O4 126.3(10) . . ?
O3 C33 C32 116.8(10) . . ?
O4 C33 C32 116.9(9) . . ?
O6 C34 O5 124.8(9) . . ?
O6 C34 C35 122.9(10) . . ?
O5 C34 C35 112.2(9) . . ?
C36 C35 C37 118.1(9) . . ?
C36 C35 C34 119.1(9) . . ?
C37 C35 C34 122.6(9) . . ?
N12 C36 C35 123.5(9) . . ?
N12 C36 H36A 118.2 . . ?
C35 C36 H36A 118.2 . . ?
C38 C37 C35 119.2(9) . . ?
C38 C37 H37A 120.4 . . ?
C35 C37 H37A 120.4 . . ?
C37 C38 C39 118.6(9) . . ?
C37 C38 H38A 120.7 . . ?
C39 C38 H38A 120.7 . . ?
N12 C39 C38 122.9(9) . . ?
N12 C39 C40 114.7(9) . . ?
C38 C39 C40 122.3(9) . . ?
O7 C40 O8 125.7(10) . . ?
O7 C40 C39 117.1(10) . . ?
O8 C40 C39 117.2(10) . . ?
O10 C41 O9 125.3(10) . . ?
O10 C41 C42 120.2(10) . . ?
O9 C41 C42 114.5(9) . . ?
C44 C42 C43 119.7(9) . . ?
C44 C42 C41 121.8(9) . . ?
C43 C42 C41 118.5(9) . . ?
N13 C43 C42 122.6(9) . . ?
N13 C43 H43A 118.7 . . ?
C42 C43 H43A 118.7 . . ?
C42 C44 C45 117.9(9) . . ?
C42 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C46 C45 C44 120.0(9) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
N13 C46 C45 121.1(9) . . ?
N13 C46 C47 115.9(8) . . ?
C45 C46 C47 123.0(9) . . ?
O11 C47 O12 126.7(10) . . ?
O11 C47 C46 116.9(10) . . ?
O12 C47 C46 116.4(9) . . ?
O14 C48 O13 126.1(11) . . ?
O14 C48 C49 121.7(11) . . ?
O13 C48 C49 112.2(10) . . ?
C50 C49 C51 117.0(9) . . ?
C50 C49 C48 122.9(9) . . ?
C51 C49 C48 120.1(9) . . ?
N14 C50 C49 123.7(9) . . ?
N14 C50 H50A 118.2 . . ?
C49 C50 H50A 118.2 . . ?
C49 C51 C52 120.1(9) . . ?
C49 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 119.2(9) . . ?
C53 C52 H52A 120.4 . . ?
C51 C52 H52A 120.4 . . ?
N14 C53 C52 121.9(9) . . ?
N14 C53 C54 114.2(8) . . ?
C52 C53 C54 123.9(8) . . ?
O15 C54 O16 127.1(9) . . ?
O15 C54 C53 117.2(9) . . ?
O16 C54 C53 115.5(8) . . ?
O18 C55 O17 127.0(12) . . ?
O18 C55 C56 121.2(12) . . ?
O17 C55 C56 111.7(11) . . ?
C58 C56 C57 119.2(10) . . ?
C58 C56 C55 118.4(10) . . ?
C57 C56 C55 122.4(10) . . ?
N15 C57 C56 122.7(9) . . ?
N15 C57 H57A 118.7 . . ?
C56 C57 H57A 118.7 . . ?
C56 C58 C59 118.5(10) . . ?
C56 C58 H58A 120.8 . . ?
C59 C58 H58A 120.8 . . ?
C60 C59 C58 120.8(10) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
N15 C60 C59 122.3(9) . . ?
N15 C60 C61 113.7(9) . . ?
C59 C60 C61 124.0(9) . . ?
O20 C61 O19 125.9(10) . . ?
O20 C61 C60 115.9(10) . . ?
O19 C61 C60 118.1(9) . . ?
O22 C62 O21 124.6(10) . . ?
O22 C62 C63 122.6(10) . . ?
O21 C62 C63 112.7(9) . . ?
C64 C63 C65 118.8(9) . . ?
C64 C63 C62 117.1(9) . . ?
C65 C63 C62 124.0(9) . . ?
N16 C64 C63 123.0(9) . . ?
N16 C64 H64A 118.5 . . ?
C63 C64 H64A 118.5 . . ?
C63 C65 C66 117.1(9) . . ?
C63 C65 H65A 121.4 . . ?
C66 C65 H65A 121.4 . . ?
C67 C66 C65 121.5(9) . . ?
C67 C66 H66A 119.3 . . ?
C65 C66 H66A 119.3 . . ?
N16 C67 C66 121.6(9) . . ?
N16 C67 C68 113.5(9) . . ?
C66 C67 C68 124.9(9) . . ?
O24 C68 O23 126.4(10) . . ?
O24 C68 C67 118.2(10) . . ?
O23 C68 C67 115.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.108

_database_code_depnum_ccdc_archive 'CCDC 954132'
