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

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#
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#                                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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#  from this site to visualise CIF-encoded structures and 
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data_101211b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 N6 O2 Zn2'
_chemical_formula_weight         769.54

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.1147(18)
_cell_length_b                   19.1147(18)
_cell_length_c                   41.280(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15082(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2453
_cell_measurement_theta_min      2.491
_cell_measurement_theta_max      15.955

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6400
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7608
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31590
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6653
_reflns_number_gt                1663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6653
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2436
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.14832(5) 0.61295(6) 0.07018(3) 0.1170(5) Uani 1 1 d . . .
Zn2 Zn 0.27010(5) 0.51407(7) 0.11493(2) 0.1252(5) Uani 1 1 d . . .
N1 N 0.1363(10) 0.5188(5) 0.0391(2) 0.111(3) Uani 1 1 d . . .
N2 N 0.0239(9) 0.5137(10) 0.0590(3) 0.129(3) Uani 1 1 d . . .
N3 N 0.0408(6) 0.5747(10) 0.0754(4) 0.133(3) Uani 1 1 d . . .
N4 N 0.1696(6) 0.4678(8) 0.1151(3) 0.122(3) Uani 1 1 d . A .
N5 N 0.1350(6) 0.5678(10) 0.1437(4) 0.146(5) Uani 1 1 d . A .
N6 N 0.1566(6) 0.6166(11) 0.1245(3) 0.141(4) Uani 1 1 d . A .
O1 O 0.2490(3) 0.5748(3) 0.07536(16) 0.121(2) Uani 1 1 d . A .
O2 O 0.3106(3) 0.4339(4) 0.09123(15) 0.112(2) Uani 1 1 d . A .
C1 C 0.0751(12) 0.4902(9) 0.0383(4) 0.122(4) Uani 1 1 d . . .
C2 C 0.0580(8) 0.4351(9) 0.0152(5) 0.139(4) Uani 1 1 d . . .
H2 H 0.0147 0.4130 0.0143 0.166 Uiso 1 1 calc R . .
C3 C 0.1119(13) 0.4197(7) -0.0048(3) 0.130(4) Uani 1 1 d . . .
H3 H 0.1037 0.3861 -0.0206 0.156 Uiso 1 1 calc R . .
C4 C 0.1731(10) 0.4469(9) -0.0041(3) 0.127(4) Uani 1 1 d . . .
H4 H 0.2068 0.4332 -0.0190 0.153 Uiso 1 1 calc R . .
C5 C 0.1896(10) 0.4998(8) 0.0205(4) 0.120(4) Uani 1 1 d . . .
C6 C 0.2567(8) 0.5272(6) 0.0226(3) 0.115(4) Uani 1 1 d . A .
H6 H 0.2849 0.5224 0.0044 0.138 Uiso 1 1 calc R . .
C7 C 0.2858(8) 0.5604(7) 0.0487(4) 0.123(4) Uani 1 1 d . . .
C8 C 0.3600(10) 0.5835(11) 0.0507(5) 0.139(4) Uani 1 1 d . A .
C9 C 0.4099(14) 0.5501(7) 0.0332(4) 0.162(5) Uani 1 1 d . . .
H9 H 0.3973 0.5141 0.0192 0.194 Uiso 1 1 calc R A .
C10 C 0.4816(13) 0.5701(12) 0.0362(5) 0.181(6) Uani 1 1 d . A .
H10 H 0.5169 0.5475 0.0248 0.217 Uiso 1 1 calc R . .
C11 C 0.4946(12) 0.6211(12) 0.0557(6) 0.173(7) Uani 1 1 d . . .
H11 H 0.5409 0.6356 0.0571 0.208 Uiso 1 1 calc R A .
C12 C 0.4489(15) 0.6553(9) 0.0742(4) 0.184(6) Uani 1 1 d . A .
H12 H 0.4630 0.6908 0.0881 0.220 Uiso 1 1 calc R . .
C13 C 0.3772(11) 0.6351(11) 0.0716(4) 0.155(5) Uani 1 1 d . . .
H13 H 0.3431 0.6569 0.0841 0.186 Uiso 1 1 calc R A .
C14 C -0.0770(6) 0.4293(7) 0.0564(3) 0.189(6) Uani 1 1 d . . .
H14A H -0.1223 0.4238 0.0661 0.284 Uiso 1 1 calc R . .
H14B H -0.0480 0.3902 0.0621 0.284 Uiso 1 1 calc R . .
H14C H -0.0818 0.4315 0.0333 0.284 Uiso 1 1 calc R . .
C15 C -0.0451(13) 0.4932(10) 0.0680(5) 0.138(5) Uani 1 1 d . . .
C16 C -0.0651(10) 0.5423(14) 0.0884(5) 0.143(5) Uani 1 1 d . . .
H16 H -0.1089 0.5434 0.0983 0.172 Uiso 1 1 calc R . .
C17 C -0.0153(14) 0.5906(10) 0.0935(4) 0.145(5) Uani 1 1 d . . .
C18 C -0.0136(6) 0.6526(7) 0.1143(3) 0.176(5) Uani 1 1 d . . .
H18A H -0.0269 0.6397 0.1359 0.264 Uiso 1 1 calc R . .
H18B H -0.0456 0.6870 0.1062 0.264 Uiso 1 1 calc R . .
H18C H 0.0329 0.6716 0.1146 0.264 Uiso 1 1 calc R . .
C19 C 0.1181(11) 0.5025(11) 0.1345(4) 0.126(5) Uani 1 1 d . . .
C20 C 0.0552(10) 0.4712(12) 0.1381(3) 0.147(5) Uani 1 1 d . A .
H20 H 0.0207 0.4925 0.1505 0.176 Uiso 1 1 calc R . .
C21 C 0.0424(8) 0.4094(10) 0.1238(4) 0.133(5) Uani 1 1 d . . .
H21 H -0.0003 0.3885 0.1285 0.159 Uiso 1 1 calc R A .
C22 C 0.0877(10) 0.3723(6) 0.1019(3) 0.140(4) Uani 1 1 d . A .
H22 H 0.0759 0.3315 0.0908 0.168 Uiso 1 1 calc R . .
C23 C 0.1565(8) 0.4090(11) 0.0995(4) 0.118(4) Uani 1 1 d . . .
C24 C 0.2049(8) 0.3737(6) 0.0781(3) 0.121(3) Uani 1 1 d . A .
H24 H 0.1871 0.3371 0.0658 0.145 Uiso 1 1 calc R . .
C25 C 0.2766(8) 0.3894(6) 0.0742(3) 0.117(4) Uani 1 1 d . . .
C26 C 0.3179(9) 0.3511(6) 0.0493(3) 0.112(3) Uani 1 1 d . A .
C27 C 0.3886(9) 0.3518(6) 0.0521(3) 0.127(4) Uani 1 1 d . . .
H27 H 0.4092 0.3754 0.0694 0.152 Uiso 1 1 calc R A .
C28 C 0.4304(6) 0.3177(7) 0.0297(4) 0.144(4) Uani 1 1 d . A .
H28 H 0.4788 0.3177 0.0321 0.173 Uiso 1 1 calc R . .
C29 C 0.3992(9) 0.2829(6) 0.0033(3) 0.138(4) Uani 1 1 d . . .
H29 H 0.4267 0.2595 -0.0118 0.165 Uiso 1 1 calc R A .
C30 C 0.3293(10) 0.2840(6) 0.0001(3) 0.136(4) Uani 1 1 d . A .
H30 H 0.3085 0.2625 -0.0176 0.163 Uiso 1 1 calc R . .
C31 C 0.2882(6) 0.3166(7) 0.0229(4) 0.126(4) Uani 1 1 d . . .
H31 H 0.2398 0.3157 0.0206 0.151 Uiso 1 1 calc R A .
C32 C 0.1139(5) 0.5387(7) 0.2023(3) 0.209(6) Uani 1 1 d . A .
H32A H 0.1241 0.5549 0.2238 0.314 Uiso 1 1 calc R . .
H32B H 0.1393 0.4963 0.1981 0.314 Uiso 1 1 calc R . .
H32C H 0.0647 0.5299 0.2003 0.314 Uiso 1 1 calc R . .
C33 C 0.1355(7) 0.5940(11) 0.1780(4) 0.142(5) Uani 1 1 d . . .
C34 C 0.1584(8) 0.6521(12) 0.1716(5) 0.160(6) Uani 1 1 d . A .
H34 H 0.1667 0.6812 0.1892 0.192 Uiso 1 1 calc R . .
C35 C 0.1734(7) 0.6796(11) 0.1419(5) 0.147(5) Uani 1 1 d . . .
C36 C 0.2046(7) 0.7365(7) 0.1280(3) 0.195(6) Uani 1 1 d . A .
H36A H 0.1789 0.7779 0.1336 0.293 Uiso 1 1 calc R . .
H36B H 0.2051 0.7309 0.1049 0.293 Uiso 1 1 calc R . .
H36C H 0.2518 0.7405 0.1358 0.293 Uiso 1 1 calc R . .
C37 C 0.1452(5) 0.7054(5) 0.0478(3) 0.144(4) Uani 1 1 d . . .
H37A H 0.1231 0.7392 0.0620 0.173 Uiso 1 1 calc R . .
H37B H 0.1928 0.7210 0.0439 0.173 Uiso 1 1 calc R . .
C38 C 0.1068(7) 0.7044(6) 0.0164(3) 0.222(6) Uani 1 1 d . . .
H38A H 0.1394 0.6978 -0.0010 0.332 Uiso 1 1 calc R . .
H38B H 0.0827 0.7480 0.0136 0.332 Uiso 1 1 calc R . .
H38C H 0.0736 0.6667 0.0165 0.332 Uiso 1 1 calc R . .
C39 C 0.319(4) 0.570(6) 0.1503(16) 0.14(2) Uani 0.49(12) 1 d P A 1
H39A H 0.3489 0.6051 0.1407 0.165 Uiso 0.49(12) 1 calc PR A 1
H39B H 0.2842 0.5936 0.1636 0.165 Uiso 0.49(12) 1 calc PR A 1
C40 C 0.361(5) 0.520(5) 0.1708(17) 0.21(2) Uani 0.49(12) 1 d P A 1
H40A H 0.3339 0.5047 0.1889 0.308 Uiso 0.49(12) 1 calc PR A 1
H40B H 0.4025 0.5438 0.1786 0.308 Uiso 0.49(12) 1 calc PR A 1
H40C H 0.3750 0.4806 0.1580 0.308 Uiso 0.49(12) 1 calc PR A 1
C39' C 0.306(4) 0.527(5) 0.1616(16) 0.14(2) Uani 0.51(12) 1 d P A 2
H39C H 0.2739 0.5536 0.1747 0.165 Uiso 0.51(12) 1 calc PR A 2
H39D H 0.3147 0.4818 0.1720 0.165 Uiso 0.51(12) 1 calc PR A 2
C40' C 0.374(5) 0.566(5) 0.1559(19) 0.20(3) Uani 0.51(12) 1 d P A 2
H40D H 0.3795 0.5749 0.1331 0.302 Uiso 0.51(12) 1 calc PR A 2
H40E H 0.4128 0.5385 0.1635 0.302 Uiso 0.51(12) 1 calc PR A 2
H40F H 0.3729 0.6097 0.1674 0.302 Uiso 0.51(12) 1 calc PR A 2


_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 C37 1.995(9) . ?
Zn1 O1 2.070(6) . ?
Zn1 N3 2.191(11) . ?
Zn1 N1 2.222(10) . ?
Zn1 N6 2.248(11) . ?
Zn2 O2 1.976(7) . ?
Zn2 C39 2.03(6) . ?
Zn2 O1 2.044(6) . ?
Zn2 C39' 2.06(6) . ?
Zn2 N4 2.115(11) . ?
N1 C1 1.291(15) . ?
N1 C5 1.326(13) . ?
N2 C1 1.373(16) . ?
N2 N3 1.386(13) . ?
N2 C15 1.426(19) . ?
N3 C17 1.343(17) . ?
N4 C23 1.319(13) . ?
N4 C19 1.432(17) . ?
N5 N6 1.292(13) . ?
N5 C19 1.343(16) . ?
N5 C33 1.50(2) . ?
N6 C35 1.441(16) . ?
O1 C7 1.335(12) . ?
O2 C25 1.280(11) . ?
C1 C2 1.459(16) . ?
C2 C3 1.352(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.279(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.467(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(14) . ?
C6 C7 1.368(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.488(17) . ?
C8 C13 1.350(14) . ?
C8 C9 1.355(16) . ?
C9 C10 1.429(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.289(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.330(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.427(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.447(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.319(16) . ?
C16 C17 1.342(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.465(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.351(16) . ?
C20 C21 1.342(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.441(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.495(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.445(15) . ?
C24 C25 1.412(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.490(14) . ?
C26 C27 1.357(12) . ?
C26 C31 1.394(12) . ?
C27 C28 1.385(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.410(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.342(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.514(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.223(17) . ?
C34 C35 1.364(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(15) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.488(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.5(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39' C40' 1.5(2) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?

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
C37 Zn1 O1 112.8(3) . . ?
C37 Zn1 N3 108.2(4) . . ?
O1 Zn1 N3 138.1(4) . . ?
C37 Zn1 N1 116.6(4) . . ?
O1 Zn1 N1 82.5(5) . . ?
N3 Zn1 N1 71.9(7) . . ?
C37 Zn1 N6 115.9(6) . . ?
O1 Zn1 N6 80.9(3) . . ?
N3 Zn1 N6 88.8(6) . . ?
N1 Zn1 N6 127.4(6) . . ?
O2 Zn2 C39 126(2) . . ?
O2 Zn2 O1 97.0(3) . . ?
C39 Zn2 O1 111(3) . . ?
O2 Zn2 C39' 114.9(16) . . ?
C39 Zn2 C39' 27.7(12) . . ?
O1 Zn2 C39' 138(3) . . ?
O2 Zn2 N4 91.9(5) . . ?
C39 Zn2 N4 129(2) . . ?
O1 Zn2 N4 93.5(3) . . ?
C39' Zn2 N4 110(3) . . ?
C1 N1 C5 124.5(14) . . ?
C1 N1 Zn1 116.8(13) . . ?
C5 N1 Zn1 118.5(14) . . ?
C1 N2 N3 114(2) . . ?
C1 N2 C15 137(2) . . ?
N3 N2 C15 108.7(15) . . ?
C17 N3 N2 106.0(16) . . ?
C17 N3 Zn1 137(2) . . ?
N2 N3 Zn1 116.9(15) . . ?
C23 N4 C19 122.6(15) . . ?
C23 N4 Zn2 121.7(13) . . ?
C19 N4 Zn2 115.6(14) . . ?
N6 N5 C19 125.1(18) . . ?
N6 N5 C33 109.6(15) . . ?
C19 N5 C33 125(2) . . ?
N5 N6 C35 111.6(15) . . ?
N5 N6 Zn1 124.5(14) . . ?
C35 N6 Zn1 122.7(16) . . ?
C7 O1 Zn2 116.0(6) . . ?
C7 O1 Zn1 118.5(7) . . ?
Zn2 O1 Zn1 117.8(3) . . ?
C25 O2 Zn2 125.9(8) . . ?
N1 C1 N2 120(2) . . ?
N1 C1 C2 121.6(17) . . ?
N2 C1 C2 119(2) . . ?
C3 C2 C1 112.6(17) . . ?
C3 C2 H2 123.7 . . ?
C1 C2 H2 123.7 . . ?
C4 C3 C2 126.5(17) . . ?
C4 C3 H3 116.7 . . ?
C2 C3 H3 116.7 . . ?
C3 C4 C5 119.4(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C6 124.8(19) . . ?
N1 C5 C4 115.1(14) . . ?
C6 C5 C4 120(2) . . ?
C7 C6 C5 126.9(13) . . ?
C7 C6 H6 116.6 . . ?
C5 C6 H6 116.6 . . ?
O1 C7 C6 122.0(13) . . ?
O1 C7 C8 113.2(15) . . ?
C6 C7 C8 124.8(15) . . ?
C13 C8 C9 120.9(18) . . ?
C13 C8 C7 119(2) . . ?
C9 C8 C7 120(2) . . ?
C8 C9 C10 120.2(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 116(2) . . ?
C11 C10 H10 122.0 . . ?
C9 C10 H10 122.0 . . ?
C10 C11 C12 127(3) . . ?
C10 C11 H11 116.5 . . ?
C12 C11 H11 116.5 . . ?
C11 C12 C13 117(2) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 H12 121.5 . . ?
C8 C13 C12 119(2) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
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 . . ?
C16 C15 N2 103.9(17) . . ?
C16 C15 C14 134(3) . . ?
N2 C15 C14 122(2) . . ?
C15 C16 C17 113(2) . . ?
C15 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C16 C17 N3 109.0(17) . . ?
C16 C17 C18 132(3) . . ?
N3 C17 C18 120(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 127(2) . . ?
N5 C19 N4 115.0(19) . . ?
C20 C19 N4 117.8(17) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 126.8(17) . . ?
C20 C21 H21 116.6 . . ?
C22 C21 H21 116.6 . . ?
C21 C22 C23 109.8(14) . . ?
C21 C22 H22 125.1 . . ?
C23 C22 H22 125.1 . . ?
N4 C23 C24 125.1(17) . . ?
N4 C23 C22 122.3(15) . . ?
C24 C23 C22 113(2) . . ?
C25 C24 C23 126.2(13) . . ?
C25 C24 H24 116.9 . . ?
C23 C24 H24 116.9 . . ?
O2 C25 C24 124.9(13) . . ?
O2 C25 C26 115.8(13) . . ?
C24 C25 C26 119.2(13) . . ?
C27 C26 C31 118.5(13) . . ?
C27 C26 C25 117.6(15) . . ?
C31 C26 C25 123.9(16) . . ?
C26 C27 C28 120.8(12) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 119.6(12) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 119.4(12) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.5(13) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 121.1(13) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N5 95.9(17) . . ?
C34 C33 C32 151(2) . . ?
N5 C33 C32 113.0(18) . . ?
C33 C34 C35 128(2) . . ?
C33 C34 H34 115.9 . . ?
C35 C34 H34 115.9 . . ?
C34 C35 C36 141(2) . . ?
C34 C35 N6 94.5(15) . . ?
C36 C35 N6 124(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Zn1 114.0(7) . . ?
C38 C37 H37A 108.8 . . ?
Zn1 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
Zn1 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Zn2 109(7) . . ?
C40 C39 H39A 110.0 . . ?
Zn2 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
Zn2 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C40' C39' Zn2 101(7) . . ?
C40' C39' H39C 111.5 . . ?
Zn2 C39' H39C 111.5 . . ?
C40' C39' H39D 111.5 . . ?
Zn2 C39' H39D 111.5 . . ?
H39C C39' H39D 109.3 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?

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
C37 Zn1 N1 C1 -99.7(8) . . . . ?
O1 Zn1 N1 C1 148.5(7) . . . . ?
N3 Zn1 N1 C1 2.1(7) . . . . ?
N6 Zn1 N1 C1 76.0(9) . . . . ?
C37 Zn1 N1 C5 74.0(9) . . . . ?
O1 Zn1 N1 C5 -37.8(7) . . . . ?
N3 Zn1 N1 C5 175.8(8) . . . . ?
N6 Zn1 N1 C5 -110.4(8) . . . . ?
C1 N2 N3 C17 178.3(8) . . . . ?
C15 N2 N3 C17 -0.1(11) . . . . ?
C1 N2 N3 Zn1 -7.8(11) . . . . ?
C15 N2 N3 Zn1 173.8(6) . . . . ?
C37 Zn1 N3 C17 -72.6(11) . . . . ?
O1 Zn1 N3 C17 119.3(13) . . . . ?
N1 Zn1 N3 C17 174.6(12) . . . . ?
N6 Zn1 N3 C17 44.4(12) . . . . ?
C37 Zn1 N3 N2 116.0(7) . . . . ?
O1 Zn1 N3 N2 -52.1(11) . . . . ?
N1 Zn1 N3 N2 3.2(7) . . . . ?
N6 Zn1 N3 N2 -127.1(8) . . . . ?
O2 Zn2 N4 C23 -5.5(9) . . . . ?
C39 Zn2 N4 C23 -147(4) . . . . ?
O1 Zn2 N4 C23 91.6(9) . . . . ?
C39' Zn2 N4 C23 -123(2) . . . . ?
O2 Zn2 N4 C19 171.5(7) . . . . ?
C39 Zn2 N4 C19 30(4) . . . . ?
O1 Zn2 N4 C19 -91.4(7) . . . . ?
C39' Zn2 N4 C19 54(2) . . . . ?
C19 N5 N6 C35 -177.3(14) . . . . ?
C33 N5 N6 C35 -0.4(14) . . . . ?
C19 N5 N6 Zn1 14.6(19) . . . . ?
C33 N5 N6 Zn1 -168.5(8) . . . . ?
C37 Zn1 N6 N5 154.1(9) . . . . ?
O1 Zn1 N6 N5 -94.8(10) . . . . ?
N3 Zn1 N6 N5 44.4(11) . . . . ?
N1 Zn1 N6 N5 -21.6(12) . . . . ?
C37 Zn1 N6 C35 -12.7(11) . . . . ?
O1 Zn1 N6 C35 98.4(10) . . . . ?
N3 Zn1 N6 C35 -122.4(11) . . . . ?
N1 Zn1 N6 C35 171.6(10) . . . . ?
O2 Zn2 O1 C7 -21.9(10) . . . . ?
C39 Zn2 O1 C7 111(2) . . . . ?
C39' Zn2 O1 C7 119(3) . . . . ?
N4 Zn2 O1 C7 -114.3(11) . . . . ?
O2 Zn2 O1 Zn1 127.1(3) . . . . ?
C39 Zn2 O1 Zn1 -100.0(18) . . . . ?
C39' Zn2 O1 Zn1 -92(3) . . . . ?
N4 Zn2 O1 Zn1 34.7(6) . . . . ?
C37 Zn1 O1 C7 -62.9(9) . . . . ?
N3 Zn1 O1 C7 104.8(11) . . . . ?
N1 Zn1 O1 C7 52.8(8) . . . . ?
N6 Zn1 O1 C7 -177.3(10) . . . . ?
C37 Zn1 O1 Zn2 148.9(4) . . . . ?
N3 Zn1 O1 Zn2 -43.4(9) . . . . ?
N1 Zn1 O1 Zn2 -95.4(4) . . . . ?
N6 Zn1 O1 Zn2 34.5(6) . . . . ?
C39 Zn2 O2 C25 164(4) . . . . ?
O1 Zn2 O2 C25 -73.2(8) . . . . ?
C39' Zn2 O2 C25 134(4) . . . . ?
N4 Zn2 O2 C25 20.6(8) . . . . ?
C5 N1 C1 N2 179.4(9) . . . . ?
Zn1 N1 C1 N2 -7.3(12) . . . . ?
C5 N1 C1 C2 -2.8(15) . . . . ?
Zn1 N1 C1 C2 170.4(7) . . . . ?
N3 N2 C1 N1 10.0(13) . . . . ?
C15 N2 C1 N1 -172.2(10) . . . . ?
N3 N2 C1 C2 -167.9(9) . . . . ?
C15 N2 C1 C2 10.0(17) . . . . ?
N1 C1 C2 C3 -1.2(15) . . . . ?
N2 C1 C2 C3 176.6(9) . . . . ?
C1 C2 C3 C4 2.1(17) . . . . ?
C2 C3 C4 C5 0.6(17) . . . . ?
C1 N1 C5 C6 -175.6(9) . . . . ?
Zn1 N1 C5 C6 11.2(13) . . . . ?
C1 N1 C5 C4 5.5(14) . . . . ?
Zn1 N1 C5 C4 -167.7(6) . . . . ?
C3 C4 C5 N1 -4.4(14) . . . . ?
C3 C4 C5 C6 176.7(10) . . . . ?
N1 C5 C6 C7 21.1(16) . . . . ?
C4 C5 C6 C7 -160.1(10) . . . . ?
Zn2 O1 C7 C6 106.2(10) . . . . ?
Zn1 O1 C7 C6 -42.5(12) . . . . ?
Zn2 O1 C7 C8 -73.3(10) . . . . ?
Zn1 O1 C7 C8 137.9(8) . . . . ?
C5 C6 C7 O1 -4.9(17) . . . . ?
C5 C6 C7 C8 174.6(11) . . . . ?
O1 C7 C8 C13 -22.9(15) . . . . ?
C6 C7 C8 C13 157.5(12) . . . . ?
O1 C7 C8 C9 153.1(11) . . . . ?
C6 C7 C8 C9 -26.4(16) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 C10 -177.2(11) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C7 C8 C13 C12 178.0(10) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C1 N2 C15 C16 -177.2(12) . . . . ?
N3 N2 C15 C16 0.7(13) . . . . ?
C1 N2 C15 C14 5.5(18) . . . . ?
N3 N2 C15 C14 -176.6(10) . . . . ?
N2 C15 C16 C17 -1.0(15) . . . . ?
C14 C15 C16 C17 175.9(12) . . . . ?
C15 C16 C17 N3 1.0(16) . . . . ?
C15 C16 C17 C18 -178.4(13) . . . . ?
N2 N3 C17 C16 -0.5(13) . . . . ?
Zn1 N3 C17 C16 -172.6(8) . . . . ?
N2 N3 C17 C18 179.0(10) . . . . ?
Zn1 N3 C17 C18 6.9(18) . . . . ?
N6 N5 C19 C20 -120.1(16) . . . . ?
C33 N5 C19 C20 63.5(18) . . . . ?
N6 N5 C19 N4 50.5(18) . . . . ?
C33 N5 C19 N4 -125.9(13) . . . . ?
C23 N4 C19 N5 -167.9(12) . . . . ?
Zn2 N4 C19 N5 15.2(14) . . . . ?
C23 N4 C19 C20 3.6(16) . . . . ?
Zn2 N4 C19 C20 -173.4(8) . . . . ?
N5 C19 C20 C21 170.5(15) . . . . ?
N4 C19 C20 C21 0.1(17) . . . . ?
C19 C20 C21 C22 -5(2) . . . . ?
C20 C21 C22 C23 5.8(16) . . . . ?
C19 N4 C23 C24 176.3(9) . . . . ?
Zn2 N4 C23 C24 -6.9(14) . . . . ?
C19 N4 C23 C22 -2.5(16) . . . . ?
Zn2 N4 C23 C22 174.3(5) . . . . ?
C21 C22 C23 N4 -1.9(13) . . . . ?
C21 C22 C23 C24 179.2(8) . . . . ?
N4 C23 C24 C25 10.5(16) . . . . ?
C22 C23 C24 C25 -170.6(8) . . . . ?
Zn2 O2 C25 C24 -23.7(13) . . . . ?
Zn2 O2 C25 C26 157.9(6) . . . . ?
C23 C24 C25 O2 6.1(15) . . . . ?
C23 C24 C25 C26 -175.5(9) . . . . ?
O2 C25 C26 C27 17.2(13) . . . . ?
C24 C25 C26 C27 -161.3(9) . . . . ?
O2 C25 C26 C31 -160.9(9) . . . . ?
C24 C25 C26 C31 20.6(14) . . . . ?
C31 C26 C27 C28 -1.4(15) . . . . ?
C25 C26 C27 C28 -179.6(10) . . . . ?
C26 C27 C28 C29 1.1(17) . . . . ?
C27 C28 C29 C30 0.6(17) . . . . ?
C28 C29 C30 C31 -2.1(18) . . . . ?
C29 C30 C31 C26 1.9(17) . . . . ?
C27 C26 C31 C30 -0.1(16) . . . . ?
C25 C26 C31 C30 178.0(10) . . . . ?
N6 N5 C33 C34 -1.1(16) . . . . ?
C19 N5 C33 C34 175.8(16) . . . . ?
N6 N5 C33 C32 -177.4(10) . . . . ?
C19 N5 C33 C32 -0.5(19) . . . . ?
N5 C33 C34 C35 3(2) . . . . ?
C32 C33 C34 C35 176(2) . . . . ?
C33 C34 C35 C36 -171(2) . . . . ?
C33 C34 C35 N6 -3(2) . . . . ?
N5 N6 C35 C34 1.6(13) . . . . ?
Zn1 N6 C35 C34 169.9(8) . . . . ?
N5 N6 C35 C36 172.5(13) . . . . ?
Zn1 N6 C35 C36 -19.2(18) . . . . ?
O1 Zn1 C37 C38 117.3(8) . . . . ?
N3 Zn1 C37 C38 -54.1(11) . . . . ?
N1 Zn1 C37 C38 24.3(11) . . . . ?
N6 Zn1 C37 C38 -151.9(8) . . . . ?
O2 Zn2 C39 C40 -38(9) . . . . ?
O1 Zn2 C39 C40 -154(6) . . . . ?
C39' Zn2 C39 C40 37(9) . . . . ?
N4 Zn2 C39 C40 92(6) . . . . ?
O2 Zn2 C39' C40' 83(7) . . . . ?
C39 Zn2 C39' C40' -37(8) . . . . ?
O1 Zn2 C39' C40' -54(6) . . . . ?
N4 Zn2 C39' C40' -175(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 1001343'
#######################################################################
#
#                 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_110119a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 N6 O2 Zn2'
_chemical_formula_weight         729.56

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)

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

_cell_length_a                   12.1185(11)
_cell_length_b                   12.1185(11)
_cell_length_c                   24.9106(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3658.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8457
_cell_measurement_theta_min      2.474
_cell_measurement_theta_max      26.217

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19435
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.04
_reflns_number_total             6444
_reflns_number_gt                5513
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(9)
_refine_ls_number_reflns         6444
_refine_ls_number_parameters     427
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 1.09091(3) 0.50568(3) 0.038804(15) 0.03665(10) Uani 1 1 d . . .
Zn2 Zn 0.96354(3) 0.47593(3) 0.163549(15) 0.03880(10) Uani 1 1 d . . .
N1 N 0.8156(2) 0.5274(2) 0.12126(11) 0.0378(7) Uani 1 1 d . . .
N2 N 0.8219(2) 0.6830(2) 0.17453(11) 0.0431(7) Uani 1 1 d . . .
N3 N 0.9110(2) 0.6365(2) 0.19837(11) 0.0425(7) Uani 1 1 d . . .
N4 N 1.0238(2) 0.6580(2) 0.06359(10) 0.0335(6) Uani 1 1 d . . .
N5 N 1.1536(2) 0.6528(2) 0.13265(10) 0.0392(7) Uani 1 1 d . . .
N6 N 1.1277(2) 0.5522(2) 0.15439(10) 0.0375(6) Uani 1 1 d . . .
O1 O 1.00362(17) 0.40290(17) 0.08866(8) 0.0366(5) Uani 1 1 d . . .
O2 O 0.99081(19) 0.49985(19) -0.02411(9) 0.0458(6) Uani 1 1 d . . .
C1 C 0.7606(3) 0.6156(3) 0.13792(13) 0.0405(8) Uani 1 1 d . . .
C2 C 0.6540(3) 0.6394(3) 0.12430(17) 0.0603(11) Uani 1 1 d . . .
H2 H 0.6184 0.7018 0.1374 0.072 Uiso 1 1 calc R . .
C3 C 0.6012(3) 0.5665(3) 0.09013(17) 0.0614(11) Uani 1 1 d . . .
H3 H 0.5289 0.5796 0.0795 0.074 Uiso 1 1 calc R . .
C4 C 0.6560(3) 0.4755(3) 0.07215(16) 0.0530(9) Uani 1 1 d . . .
H4 H 0.6203 0.4264 0.0493 0.064 Uiso 1 1 calc R . .
C5 C 0.7643(3) 0.4549(3) 0.08740(14) 0.0406(8) Uani 1 1 d . . .
C6 C 0.8197(3) 0.3560(3) 0.07001(14) 0.0428(8) Uani 1 1 d . . .
H6 H 0.7740 0.3009 0.0566 0.051 Uiso 1 1 calc R . .
C7 C 0.9274(3) 0.3323(3) 0.07042(14) 0.0385(8) Uani 1 1 d . . .
C8 C 0.9741(3) 0.2217(3) 0.05158(14) 0.0464(9) Uani 1 1 d . . .
C9 C 1.0550(3) 0.2396(3) 0.00593(17) 0.0642(11) Uani 1 1 d . . .
H9A H 1.1171 0.2812 0.0187 0.096 Uiso 1 1 calc R . .
H9B H 1.0193 0.2795 -0.0225 0.096 Uiso 1 1 calc R . .
H9C H 1.0798 0.1695 -0.0073 0.096 Uiso 1 1 calc R . .
C10 C 0.8854(3) 0.1426(3) 0.03151(19) 0.0649(11) Uani 1 1 d . . .
H10A H 0.9196 0.0765 0.0183 0.097 Uiso 1 1 calc R . .
H10B H 0.8444 0.1770 0.0031 0.097 Uiso 1 1 calc R . .
H10C H 0.8364 0.1244 0.0605 0.097 Uiso 1 1 calc R . .
C11 C 1.0344(4) 0.1698(3) 0.09866(18) 0.0664(12) Uani 1 1 d . . .
H11A H 0.9833 0.1568 0.1274 0.100 Uiso 1 1 calc R . .
H11B H 1.0916 0.2187 0.1107 0.100 Uiso 1 1 calc R . .
H11C H 1.0665 0.1010 0.0876 0.100 Uiso 1 1 calc R . .
C12 C 0.7179(4) 0.8654(3) 0.17428(17) 0.0679(12) Uani 1 1 d . . .
H12A H 0.6469 0.8443 0.1880 0.102 Uiso 1 1 calc R . .
H12B H 0.7162 0.8640 0.1358 0.102 Uiso 1 1 calc R . .
H12C H 0.7355 0.9385 0.1863 0.102 Uiso 1 1 calc R . .
C13 C 0.8034(3) 0.7864(3) 0.19409(14) 0.0507(10) Uani 1 1 d . . .
C14 C 0.8804(3) 0.8023(3) 0.23187(15) 0.0565(10) Uani 1 1 d . . .
H14 H 0.8886 0.8653 0.2528 0.068 Uiso 1 1 calc R . .
C15 C 0.9461(3) 0.7083(3) 0.23426(14) 0.0495(9) Uani 1 1 d . . .
C16 C 1.0425(4) 0.6823(4) 0.26831(15) 0.0663(12) Uani 1 1 d . . .
H16A H 1.0538 0.6039 0.2690 0.099 Uiso 1 1 calc R . .
H16B H 1.0294 0.7084 0.3041 0.099 Uiso 1 1 calc R . .
H16C H 1.1069 0.7177 0.2539 0.099 Uiso 1 1 calc R . .
C17 C 1.0716(3) 0.7134(3) 0.10448(13) 0.0356(8) Uani 1 1 d . . .
C18 C 1.0438(3) 0.8166(3) 0.12014(14) 0.0456(9) Uani 1 1 d . . .
H18 H 1.0799 0.8511 0.1485 0.055 Uiso 1 1 calc R . .
C19 C 0.9603(3) 0.8687(3) 0.09279(14) 0.0481(9) Uani 1 1 d . . .
H19 H 0.9395 0.9400 0.1022 0.058 Uiso 1 1 calc R . .
C20 C 0.9081(3) 0.8154(3) 0.05173(14) 0.0454(9) Uani 1 1 d . . .
H20 H 0.8512 0.8507 0.0334 0.054 Uiso 1 1 calc R . .
C21 C 0.9391(2) 0.7081(2) 0.03675(14) 0.0368(7) Uani 1 1 d . . .
C22 C 0.8818(3) 0.6559(3) -0.00617(14) 0.0415(8) Uani 1 1 d . . .
H22 H 0.8177 0.6911 -0.0175 0.050 Uiso 1 1 calc R . .
C23 C 0.9078(3) 0.5615(3) -0.03291(14) 0.0415(8) Uani 1 1 d . . .
C24 C 0.8365(3) 0.5256(3) -0.08227(16) 0.0549(9) Uani 1 1 d . . .
C25 C 0.8489(4) 0.4007(4) -0.0903(2) 0.0843(14) Uani 1 1 d . . .
H25A H 0.8301 0.3633 -0.0576 0.126 Uiso 1 1 calc R . .
H25B H 0.9238 0.3840 -0.0997 0.126 Uiso 1 1 calc R . .
H25C H 0.8005 0.3768 -0.1185 0.126 Uiso 1 1 calc R . .
C26 C 0.8816(5) 0.5835(5) -0.13093(18) 0.113(2) Uani 1 1 d . . .
H26A H 0.8480 0.5537 -0.1627 0.169 Uiso 1 1 calc R . .
H26B H 0.9600 0.5729 -0.1326 0.169 Uiso 1 1 calc R . .
H26C H 0.8656 0.6609 -0.1286 0.169 Uiso 1 1 calc R . .
C27 C 0.7166(4) 0.5499(5) -0.0752(2) 0.1012(18) Uani 1 1 d . . .
H27A H 0.7046 0.6280 -0.0779 0.152 Uiso 1 1 calc R . .
H27B H 0.6929 0.5245 -0.0406 0.152 Uiso 1 1 calc R . .
H27C H 0.6751 0.5128 -0.1027 0.152 Uiso 1 1 calc R . .
C28 C 1.3133(3) 0.7813(4) 0.12149(18) 0.0715(12) Uani 1 1 d . . .
H28A H 1.3056 0.7837 0.0831 0.107 Uiso 1 1 calc R . .
H28B H 1.3902 0.7810 0.1307 0.107 Uiso 1 1 calc R . .
H28C H 1.2785 0.8449 0.1370 0.107 Uiso 1 1 calc R . .
C29 C 1.2601(3) 0.6798(3) 0.14249(14) 0.0493(9) Uani 1 1 d . . .
C30 C 1.3037(3) 0.5940(3) 0.17093(15) 0.0543(10) Uani 1 1 d . . .
H30 H 1.3758 0.5878 0.1833 0.065 Uiso 1 1 calc R . .
C31 C 1.2197(3) 0.5179(3) 0.17773(13) 0.0440(9) Uani 1 1 d . . .
C32 C 1.2250(4) 0.4086(4) 0.20575(17) 0.0690(12) Uani 1 1 d . . .
H32A H 1.1891 0.4141 0.2400 0.103 Uiso 1 1 calc R . .
H32B H 1.3007 0.3879 0.2109 0.103 Uiso 1 1 calc R . .
H32C H 1.1885 0.3538 0.1843 0.103 Uiso 1 1 calc R . .
C33 C 1.2513(3) 0.4901(3) 0.02478(16) 0.0565(10) Uani 1 1 d . . .
H33A H 1.2599 0.4782 -0.0135 0.068 Uiso 1 1 calc R . .
H33B H 1.2850 0.5609 0.0328 0.068 Uiso 1 1 calc R . .
C34 C 1.3175(4) 0.4053(4) 0.05212(19) 0.0847(14) Uani 1 1 d . . .
H34A H 1.3122 0.4153 0.0903 0.127 Uiso 1 1 calc R . .
H34B H 1.3933 0.4119 0.0412 0.127 Uiso 1 1 calc R . .
H34C H 1.2904 0.3335 0.0427 0.127 Uiso 1 1 calc R . .
C35 C 0.9276(4) 0.3652(3) 0.21990(16) 0.0631(12) Uani 1 1 d . . .
H35A H 0.9027 0.2977 0.2028 0.076 Uiso 1 1 calc R . .
H35B H 0.9939 0.3482 0.2401 0.076 Uiso 1 1 calc R . .
C36 C 0.8394(4) 0.4054(4) 0.2581(2) 0.0926(17) Uani 1 1 d . . .
H36A H 0.8659 0.4691 0.2771 0.139 Uiso 1 1 calc R . .
H36B H 0.8220 0.3480 0.2833 0.139 Uiso 1 1 calc R . .
H36C H 0.7744 0.4247 0.2382 0.139 Uiso 1 1 calc 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
Zn1 O2 1.983(2) . ?
Zn1 C33 1.984(3) . ?
Zn1 O1 2.052(2) . ?
Zn1 N4 2.110(3) . ?
Zn2 C35 1.990(4) . ?
Zn2 O1 2.121(2) . ?
Zn2 N1 2.171(3) . ?
Zn2 N6 2.206(3) . ?
Zn2 N3 2.223(3) . ?
N1 C1 1.327(4) . ?
N1 C5 1.368(4) . ?
N2 N3 1.355(4) . ?
N2 C13 1.363(4) . ?
N2 C1 1.432(4) . ?
N3 C15 1.318(4) . ?
N4 C17 1.350(4) . ?
N4 C21 1.367(4) . ?
N5 C29 1.354(4) . ?
N5 N6 1.371(4) . ?
N5 C17 1.421(4) . ?
N6 C31 1.323(4) . ?
O1 C7 1.339(4) . ?
O2 C23 1.272(4) . ?
C1 C2 1.366(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.440(5) . ?
C6 C7 1.337(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.528(5) . ?
C8 C9 1.517(5) . ?
C8 C11 1.519(5) . ?
C8 C10 1.524(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.494(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.340(5) . ?
C14 C15 1.391(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.477(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.353(4) . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.424(5) . ?
C22 C23 1.361(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.564(5) . ?
C24 C27 1.493(6) . ?
C24 C26 1.504(6) . ?
C24 C25 1.533(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.484(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.365(5) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.498(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.471(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.512(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 C33 117.18(14) . . ?
O2 Zn1 O1 98.12(9) . . ?
C33 Zn1 O1 123.64(13) . . ?
O2 Zn1 N4 91.53(10) . . ?
C33 Zn1 N4 120.81(14) . . ?
O1 Zn1 N4 98.94(9) . . ?
C35 Zn2 O1 112.90(13) . . ?
C35 Zn2 N1 110.82(15) . . ?
O1 Zn2 N1 83.23(9) . . ?
C35 Zn2 N6 123.55(15) . . ?
O1 Zn2 N6 82.95(9) . . ?
N1 Zn2 N6 125.06(9) . . ?
C35 Zn2 N3 104.60(14) . . ?
O1 Zn2 N3 140.70(9) . . ?
N1 Zn2 N3 72.62(10) . . ?
N6 Zn2 N3 86.12(10) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Zn2 119.7(2) . . ?
C5 N1 Zn2 119.4(2) . . ?
N3 N2 C13 110.9(3) . . ?
N3 N2 C1 117.1(3) . . ?
C13 N2 C1 131.8(3) . . ?
C15 N3 N2 106.3(3) . . ?
C15 N3 Zn2 138.5(3) . . ?
N2 N3 Zn2 114.9(2) . . ?
C17 N4 C21 118.1(3) . . ?
C17 N4 Zn1 119.3(2) . . ?
C21 N4 Zn1 122.3(2) . . ?
C29 N5 N6 111.2(3) . . ?
C29 N5 C17 129.1(3) . . ?
N6 N5 C17 119.7(3) . . ?
C31 N6 N5 105.1(3) . . ?
C31 N6 Zn2 125.6(2) . . ?
N5 N6 Zn2 128.31(19) . . ?
C7 O1 Zn1 122.56(19) . . ?
C7 O1 Zn2 114.03(19) . . ?
Zn1 O1 Zn2 113.39(9) . . ?
C23 O2 Zn1 126.8(2) . . ?
N1 C1 C2 124.6(3) . . ?
N1 C1 N2 113.4(3) . . ?
C2 C1 N2 121.9(3) . . ?
C1 C2 C3 117.1(4) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 118.9(3) . . ?
N1 C5 C6 120.5(3) . . ?
C4 C5 C6 120.5(3) . . ?
C7 C6 C5 129.2(3) . . ?
C7 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
C6 C7 O1 122.6(3) . . ?
C6 C7 C8 123.2(3) . . ?
O1 C7 C8 114.2(3) . . ?
C9 C8 C11 109.1(3) . . ?
C9 C8 C10 107.4(3) . . ?
C11 C8 C10 109.4(3) . . ?
C9 C8 C7 110.1(3) . . ?
C11 C8 C7 107.7(3) . . ?
C10 C8 C7 113.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 105.6(3) . . ?
C14 C13 C12 128.6(4) . . ?
N2 C13 C12 125.8(4) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
N3 C15 C14 109.1(3) . . ?
N3 C15 C16 120.3(3) . . ?
C14 C15 C16 130.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 124.7(3) . . ?
N4 C17 N5 114.6(3) . . ?
C18 C17 N5 120.7(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N4 C21 C20 118.8(3) . . ?
N4 C21 C22 122.4(3) . . ?
C20 C21 C22 118.7(3) . . ?
C23 C22 C21 128.9(3) . . ?
C23 C22 H22 115.5 . . ?
C21 C22 H22 115.5 . . ?
O2 C23 C22 126.3(3) . . ?
O2 C23 C24 114.1(3) . . ?
C22 C23 C24 119.4(3) . . ?
C27 C24 C26 110.9(4) . . ?
C27 C24 C25 107.8(4) . . ?
C26 C24 C25 108.7(4) . . ?
C27 C24 C23 113.0(4) . . ?
C26 C24 C23 107.6(3) . . ?
C25 C24 C23 108.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 106.2(3) . . ?
N5 C29 C28 123.4(3) . . ?
C30 C29 C28 130.3(4) . . ?
C29 C30 C31 106.7(3) . . ?
C29 C30 H30 126.7 . . ?
C31 C30 H30 126.7 . . ?
N6 C31 C30 110.9(3) . . ?
N6 C31 C32 121.2(3) . . ?
C30 C31 C32 127.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Zn1 121.3(3) . . ?
C34 C33 H33A 107.0 . . ?
Zn1 C33 H33A 107.0 . . ?
C34 C33 H33B 107.0 . . ?
Zn1 C33 H33B 107.0 . . ?
H33A C33 H33B 106.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Zn2 112.4(3) . . ?
C36 C35 H35A 109.1 . . ?
Zn2 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
Zn2 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
C35 Zn2 N1 C1 92.6(3) . . . . ?
O1 Zn2 N1 C1 -155.4(2) . . . . ?
N6 Zn2 N1 C1 -79.0(3) . . . . ?
N3 Zn2 N1 C1 -6.8(2) . . . . ?
C35 Zn2 N1 C5 -70.5(3) . . . . ?
O1 Zn2 N1 C5 41.5(2) . . . . ?
N6 Zn2 N1 C5 117.9(2) . . . . ?
N3 Zn2 N1 C5 -169.9(2) . . . . ?
C13 N2 N3 C15 2.3(4) . . . . ?
C1 N2 N3 C15 -173.1(3) . . . . ?
C13 N2 N3 Zn2 -172.9(2) . . . . ?
C1 N2 N3 Zn2 11.7(3) . . . . ?
C35 Zn2 N3 C15 76.3(4) . . . . ?
O1 Zn2 N3 C15 -121.3(3) . . . . ?
N1 Zn2 N3 C15 -176.0(4) . . . . ?
N6 Zn2 N3 C15 -47.4(4) . . . . ?
C35 Zn2 N3 N2 -110.6(3) . . . . ?
O1 Zn2 N3 N2 51.8(3) . . . . ?
N1 Zn2 N3 N2 -3.0(2) . . . . ?
N6 Zn2 N3 N2 125.7(2) . . . . ?
O2 Zn1 N4 C17 -172.2(2) . . . . ?
C33 Zn1 N4 C17 -49.0(3) . . . . ?
O1 Zn1 N4 C17 89.3(2) . . . . ?
O2 Zn1 N4 C21 1.9(2) . . . . ?
C33 Zn1 N4 C21 125.1(2) . . . . ?
O1 Zn1 N4 C21 -96.5(2) . . . . ?
C29 N5 N6 C31 0.1(3) . . . . ?
C17 N5 N6 C31 -179.7(3) . . . . ?
C29 N5 N6 Zn2 169.1(2) . . . . ?
C17 N5 N6 Zn2 -10.6(4) . . . . ?
C35 Zn2 N6 C31 13.3(3) . . . . ?
O1 Zn2 N6 C31 -99.6(3) . . . . ?
N1 Zn2 N6 C31 -176.1(2) . . . . ?
N3 Zn2 N6 C31 118.3(3) . . . . ?
C35 Zn2 N6 N5 -153.7(3) . . . . ?
O1 Zn2 N6 N5 93.5(2) . . . . ?
N1 Zn2 N6 N5 16.9(3) . . . . ?
N3 Zn2 N6 N5 -48.7(2) . . . . ?
O2 Zn1 O1 C7 19.0(2) . . . . ?
C33 Zn1 O1 C7 -111.5(3) . . . . ?
N4 Zn1 O1 C7 111.8(2) . . . . ?
O2 Zn1 O1 Zn2 -124.43(11) . . . . ?
C33 Zn1 O1 Zn2 105.10(17) . . . . ?
N4 Zn1 O1 Zn2 -31.58(12) . . . . ?
C35 Zn2 O1 C7 53.4(3) . . . . ?
N1 Zn2 O1 C7 -56.3(2) . . . . ?
N6 Zn2 O1 C7 177.0(2) . . . . ?
N3 Zn2 O1 C7 -108.0(2) . . . . ?
C35 Zn2 O1 Zn1 -159.95(15) . . . . ?
N1 Zn2 O1 Zn1 90.27(11) . . . . ?
N6 Zn2 O1 Zn1 -36.42(11) . . . . ?
N3 Zn2 O1 Zn1 38.59(19) . . . . ?
C33 Zn1 O2 C23 -137.7(3) . . . . ?
O1 Zn1 O2 C23 87.7(3) . . . . ?
N4 Zn1 O2 C23 -11.5(3) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
Zn2 N1 C1 C2 -162.1(3) . . . . ?
C5 N1 C1 N2 178.0(3) . . . . ?
Zn2 N1 C1 N2 14.8(4) . . . . ?
N3 N2 C1 N1 -17.3(4) . . . . ?
C13 N2 C1 N1 168.5(3) . . . . ?
N3 N2 C1 C2 159.8(3) . . . . ?
C13 N2 C1 C2 -14.4(5) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
N2 C1 C2 C3 -177.7(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
Zn2 N1 C5 C4 162.5(3) . . . . ?
C1 N1 C5 C6 -177.7(3) . . . . ?
Zn2 N1 C5 C6 -14.4(4) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C6 177.3(4) . . . . ?
N1 C5 C6 C7 -18.9(5) . . . . ?
C4 C5 C6 C7 164.3(4) . . . . ?
C5 C6 C7 O1 0.2(6) . . . . ?
C5 C6 C7 C8 178.6(3) . . . . ?
Zn1 O1 C7 C6 -96.3(4) . . . . ?
Zn2 O1 C7 C6 46.9(4) . . . . ?
Zn1 O1 C7 C8 85.2(3) . . . . ?
Zn2 O1 C7 C8 -131.7(2) . . . . ?
C6 C7 C8 C9 121.1(4) . . . . ?
O1 C7 C8 C9 -60.4(4) . . . . ?
C6 C7 C8 C11 -120.0(4) . . . . ?
O1 C7 C8 C11 58.5(4) . . . . ?
C6 C7 C8 C10 1.0(5) . . . . ?
O1 C7 C8 C10 179.5(3) . . . . ?
N3 N2 C13 C14 -1.9(4) . . . . ?
C1 N2 C13 C14 172.6(3) . . . . ?
N3 N2 C13 C12 175.1(3) . . . . ?
C1 N2 C13 C12 -10.5(6) . . . . ?
N2 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C15 -176.1(4) . . . . ?
N2 N3 C15 C14 -1.7(4) . . . . ?
Zn2 N3 C15 C14 171.7(3) . . . . ?
N2 N3 C15 C16 179.1(3) . . . . ?
Zn2 N3 C15 C16 -7.4(6) . . . . ?
C13 C14 C15 N3 0.6(4) . . . . ?
C13 C14 C15 C16 179.6(4) . . . . ?
C21 N4 C17 C18 -1.8(5) . . . . ?
Zn1 N4 C17 C18 172.6(3) . . . . ?
C21 N4 C17 N5 175.8(3) . . . . ?
Zn1 N4 C17 N5 -9.8(4) . . . . ?
C29 N5 C17 N4 124.9(4) . . . . ?
N6 N5 C17 N4 -55.5(4) . . . . ?
C29 N5 C17 C18 -57.4(5) . . . . ?
N6 N5 C17 C18 122.3(3) . . . . ?
N4 C17 C18 C19 0.5(5) . . . . ?
N5 C17 C18 C19 -177.0(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C17 N4 C21 C20 1.9(4) . . . . ?
Zn1 N4 C21 C20 -172.3(2) . . . . ?
C17 N4 C21 C22 -178.7(3) . . . . ?
Zn1 N4 C21 C22 7.1(4) . . . . ?
C19 C20 C21 N4 -0.8(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
N4 C21 C22 C23 -10.8(5) . . . . ?
C20 C21 C22 C23 168.6(3) . . . . ?
Zn1 O2 C23 C22 12.4(5) . . . . ?
Zn1 O2 C23 C24 -172.2(2) . . . . ?
C21 C22 C23 O2 0.3(6) . . . . ?
C21 C22 C23 C24 -174.9(3) . . . . ?
O2 C23 C24 C27 147.1(4) . . . . ?
C22 C23 C24 C27 -37.0(5) . . . . ?
O2 C23 C24 C26 -90.1(4) . . . . ?
C22 C23 C24 C26 85.7(5) . . . . ?
O2 C23 C24 C25 27.5(4) . . . . ?
C22 C23 C24 C25 -156.7(4) . . . . ?
N6 N5 C29 C30 0.4(4) . . . . ?
C17 N5 C29 C30 -179.9(3) . . . . ?
N6 N5 C29 C28 176.7(3) . . . . ?
C17 N5 C29 C28 -3.6(6) . . . . ?
N5 C29 C30 C31 -0.7(4) . . . . ?
C28 C29 C30 C31 -176.7(4) . . . . ?
N5 N6 C31 C30 -0.5(4) . . . . ?
Zn2 N6 C31 C30 -169.9(2) . . . . ?
N5 N6 C31 C32 -179.2(3) . . . . ?
Zn2 N6 C31 C32 11.4(5) . . . . ?
C29 C30 C31 N6 0.8(4) . . . . ?
C29 C30 C31 C32 179.3(4) . . . . ?
O2 Zn1 C33 C34 -125.1(3) . . . . ?
O1 Zn1 C33 C34 -3.0(4) . . . . ?
N4 Zn1 C33 C34 124.9(3) . . . . ?
O1 Zn2 C35 C36 -145.5(3) . . . . ?
N1 Zn2 C35 C36 -54.1(4) . . . . ?
N6 Zn2 C35 C36 117.6(3) . . . . ?
N3 Zn2 C35 C36 22.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 1001344'
#######################################################################
#
#                 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_60410c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Al N3 O'
_chemical_formula_weight         375.44

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'
Al Al 0.0645 0.0514 '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                   8.434(4)
_cell_length_b                   9.173(6)
_cell_length_c                   16.179(8)
_cell_angle_alpha                100.536(11)
_cell_angle_beta                 91.872(8)
_cell_angle_gamma                117.275(7)
_cell_volume                     1084.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1746
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.16

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.842520
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            5268
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3752
_reflns_number_gt                2476
_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)+(0.0543P)²+0.3902P] 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         3752
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_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
Al1 Al 0.91214(11) 0.84046(10) 0.72487(5) 0.0442(3) Uani 1 1 d . . .
O1 O 0.8383(3) 1.0023(2) 0.77113(13) 0.0571(6) Uani 1 1 d . . .
N1 N 0.6661(3) 0.6468(3) 0.74690(13) 0.0413(5) Uani 1 1 d . . .
N2 N 0.7587(3) 0.4584(3) 0.66971(14) 0.0471(6) Uani 1 1 d . . .
N3 N 0.9195(3) 0.6064(3) 0.67398(15) 0.0490(6) Uani 1 1 d . . .
C1 C 0.8734(4) 1.3195(4) 0.8482(2) 0.0579(8) Uani 1 1 d . . .
H1 H 0.9548 1.3126 0.8123 0.069 Uiso 1 1 calc R . .
C2 C 0.8920(5) 1.4796(4) 0.8859(2) 0.0675(9) Uani 1 1 d . . .
H2 H 0.9854 1.5761 0.8748 0.081 Uiso 1 1 calc R . .
C3 C 0.7703(5) 1.4933(4) 0.9398(2) 0.0677(9) Uani 1 1 d . . .
H3 H 0.7825 1.5984 0.9645 0.081 Uiso 1 1 calc R . .
C4 C 0.6299(5) 1.3468(4) 0.9560(2) 0.0707(10) Uani 1 1 d . . .
H4 H 0.5482 1.3550 0.9913 0.085 Uiso 1 1 calc R . .
C5 C 0.6115(4) 1.1861(4) 0.9191(2) 0.0624(9) Uani 1 1 d . . .
H5 H 0.5184 1.0905 0.9311 0.075 Uiso 1 1 calc R . .
C6 C 0.7331(4) 1.1691(3) 0.86422(17) 0.0443(7) Uani 1 1 d . . .
C7 C 0.7159(4) 0.9983(3) 0.82209(17) 0.0437(7) Uani 1 1 d . . .
C8 C 0.5786(4) 0.8477(3) 0.83337(19) 0.0519(8) Uani 1 1 d . . .
H8 H 0.4994 0.8563 0.8702 0.062 Uiso 1 1 calc R . .
C9 C 0.5431(4) 0.6766(3) 0.79436(18) 0.0468(7) Uani 1 1 d . . .
C10 C 0.3758(4) 0.5375(4) 0.8039(2) 0.0642(9) Uani 1 1 d . . .
H10 H 0.2953 0.5583 0.8355 0.077 Uiso 1 1 calc R . .
C11 C 0.3334(4) 0.3728(4) 0.7666(2) 0.0746(11) Uani 1 1 d . . .
H11 H 0.2243 0.2840 0.7723 0.090 Uiso 1 1 calc R . .
C12 C 0.4574(4) 0.3414(4) 0.7198(2) 0.0676(10) Uani 1 1 d . . .
H12 H 0.4319 0.2323 0.6943 0.081 Uiso 1 1 calc R . .
C13 C 0.6192(4) 0.4786(3) 0.71290(17) 0.0465(7) Uani 1 1 d . . .
C14 C 0.9190(4) 0.8849(4) 0.60543(19) 0.0609(9) Uani 1 1 d . . .
H14A H 0.9370 0.9983 0.6093 0.073 Uiso 1 1 calc R . .
H14B H 1.0223 0.8798 0.5833 0.073 Uiso 1 1 calc R . .
C15 C 0.7472(5) 0.7607(5) 0.5407(2) 0.0825(11) Uani 1 1 d . . .
H15A H 0.7312 0.6483 0.5338 0.124 Uiso 1 1 calc R . .
H15B H 0.7612 0.7924 0.4870 0.124 Uiso 1 1 calc R . .
H15C H 0.6438 0.7650 0.5615 0.124 Uiso 1 1 calc R . .
C16 C 1.1275(4) 0.9217(4) 0.81380(18) 0.0565(8) Uani 1 1 d . . .
H16A H 1.1533 0.8290 0.8141 0.068 Uiso 1 1 calc R . .
H16B H 1.2308 1.0096 0.7966 0.068 Uiso 1 1 calc R . .
C17 C 1.1081(5) 0.9910(5) 0.9065(2) 0.0904(13) Uani 1 1 d . . .
H17A H 1.1046 1.0950 0.9096 0.136 Uiso 1 1 calc R . .
H17B H 1.2089 1.0100 0.9445 0.136 Uiso 1 1 calc R . .
H17C H 0.9987 0.9106 0.9224 0.136 Uiso 1 1 calc R . .
C18 C 0.6264(5) 0.1328(4) 0.6133(2) 0.0810(12) Uani 1 1 d . . .
H18A H 0.6688 0.0614 0.5818 0.121 Uiso 1 1 calc R . .
H18B H 0.5207 0.1197 0.5816 0.121 Uiso 1 1 calc R . .
H18C H 0.5977 0.1023 0.6667 0.121 Uiso 1 1 calc R . .
C19 C 0.7733(4) 0.3165(4) 0.62917(19) 0.0548(8) Uani 1 1 d . . .
C20 C 0.9470(5) 0.3790(4) 0.60722(19) 0.0625(9) Uani 1 1 d . . .
H20 H 0.9972 0.3155 0.5794 0.075 Uiso 1 1 calc R . .
C21 C 1.0345(4) 0.5587(4) 0.63516(18) 0.0528(8) Uani 1 1 d . . .
C22 C 1.2261(4) 0.6873(4) 0.6273(2) 0.0694(10) Uani 1 1 d . . .
H22A H 1.2259 0.7256 0.5760 0.104 Uiso 1 1 calc R . .
H22B H 1.3029 0.6358 0.6260 0.104 Uiso 1 1 calc R . .
H22C H 1.2696 0.7811 0.6751 0.104 Uiso 1 1 calc 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
Al1 O1 1.903(2) . ?
Al1 C16 2.030(3) . ?
Al1 C14 2.044(3) . ?
Al1 N1 2.119(2) . ?
Al1 N3 2.184(3) . ?
O1 C7 1.334(3) . ?
N1 C13 1.398(3) . ?
N1 C9 1.406(3) . ?
N2 N3 1.400(3) . ?
N2 C19 1.407(3) . ?
N2 C13 1.454(3) . ?
N3 C21 1.362(3) . ?
C1 C2 1.417(4) . ?
C1 C6 1.423(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.422(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.528(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.465(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.442(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.564(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.564(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.532(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.392(4) . ?
C20 C21 1.434(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.530(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C16 97.12(11) . . ?
O1 Al1 C14 95.50(12) . . ?
C16 Al1 C14 126.40(14) . . ?
O1 Al1 N1 89.58(10) . . ?
C16 Al1 N1 116.16(11) . . ?
C14 Al1 N1 115.79(12) . . ?
O1 Al1 N3 164.08(10) . . ?
C16 Al1 N3 92.36(11) . . ?
C14 Al1 N3 89.05(12) . . ?
N1 Al1 N3 74.75(10) . . ?
C7 O1 Al1 132.68(18) . . ?
C13 N1 C9 116.7(2) . . ?
C13 N1 Al1 119.66(18) . . ?
C9 N1 Al1 123.66(18) . . ?
N3 N2 C19 111.0(2) . . ?
N3 N2 C13 115.7(2) . . ?
C19 N2 C13 133.0(3) . . ?
C21 N3 N2 106.2(2) . . ?
C21 N3 Al1 137.7(2) . . ?
N2 N3 Al1 115.67(16) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 C7 122.7(3) . . ?
C1 C6 C7 120.2(2) . . ?
O1 C7 C8 121.6(2) . . ?
O1 C7 C6 115.8(2) . . ?
C8 C7 C6 122.6(3) . . ?
C7 C8 C9 127.9(3) . . ?
C7 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
N1 C9 C10 120.1(3) . . ?
N1 C9 C8 121.4(3) . . ?
C10 C9 C8 118.4(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 N1 124.7(3) . . ?
C12 C13 N2 122.2(3) . . ?
N1 C13 N2 113.2(2) . . ?
C15 C14 Al1 115.2(2) . . ?
C15 C14 H14A 108.5 . . ?
Al1 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
Al1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Al1 116.3(2) . . ?
C17 C16 H16A 108.2 . . ?
Al1 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
Al1 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 105.5(3) . . ?
C20 C19 C18 128.1(3) . . ?
N2 C19 C18 126.3(3) . . ?
C19 C20 C21 107.8(3) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
N3 C21 C20 109.4(3) . . ?
N3 C21 C22 121.6(3) . . ?
C20 C21 C22 129.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C16 Al1 O1 C7 -96.1(3) . . . . ?
C14 Al1 O1 C7 136.1(3) . . . . ?
N1 Al1 O1 C7 20.2(3) . . . . ?
N3 Al1 O1 C7 30.0(5) . . . . ?
O1 Al1 N1 C13 170.0(2) . . . . ?
C16 Al1 N1 C13 -92.3(2) . . . . ?
C14 Al1 N1 C13 74.1(2) . . . . ?
N3 Al1 N1 C13 -7.26(19) . . . . ?
O1 Al1 N1 C9 -9.7(2) . . . . ?
C16 Al1 N1 C9 88.0(2) . . . . ?
C14 Al1 N1 C9 -105.6(2) . . . . ?
N3 Al1 N1 C9 173.0(2) . . . . ?
C19 N2 N3 C21 0.9(3) . . . . ?
C13 N2 N3 C21 175.9(2) . . . . ?
C19 N2 N3 Al1 174.69(18) . . . . ?
C13 N2 N3 Al1 -10.3(3) . . . . ?
O1 Al1 N3 C21 170.3(3) . . . . ?
C16 Al1 N3 C21 -63.1(3) . . . . ?
C14 Al1 N3 C21 63.3(3) . . . . ?
N1 Al1 N3 C21 -179.6(3) . . . . ?
O1 Al1 N3 N2 -0.9(5) . . . . ?
C16 Al1 N3 N2 125.8(2) . . . . ?
C14 Al1 N3 N2 -107.8(2) . . . . ?
N1 Al1 N3 N2 9.26(17) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
Al1 O1 C7 C8 -18.5(4) . . . . ?
Al1 O1 C7 C6 163.64(19) . . . . ?
C5 C6 C7 O1 179.0(3) . . . . ?
C1 C6 C7 O1 -0.1(4) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C1 C6 C7 C8 -178.0(3) . . . . ?
O1 C7 C8 C9 -0.3(5) . . . . ?
C6 C7 C8 C9 177.5(3) . . . . ?
C13 N1 C9 C10 -1.8(4) . . . . ?
Al1 N1 C9 C10 177.9(2) . . . . ?
C13 N1 C9 C8 179.7(3) . . . . ?
Al1 N1 C9 C8 -0.6(4) . . . . ?
C7 C8 C9 N1 8.8(5) . . . . ?
C7 C8 C9 C10 -169.8(3) . . . . ?
N1 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 178.5(3) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 N1 -2.1(5) . . . . ?
C11 C12 C13 N2 176.9(3) . . . . ?
C9 N1 C13 C12 3.0(4) . . . . ?
Al1 N1 C13 C12 -176.8(2) . . . . ?
C9 N1 C13 N2 -176.1(2) . . . . ?
Al1 N1 C13 N2 4.2(3) . . . . ?
N3 N2 C13 C12 -174.9(3) . . . . ?
C19 N2 C13 C12 -1.2(5) . . . . ?
N3 N2 C13 N1 4.2(3) . . . . ?
C19 N2 C13 N1 177.8(3) . . . . ?
O1 Al1 C14 C15 -97.2(2) . . . . ?
C16 Al1 C14 C15 159.7(2) . . . . ?
N1 Al1 C14 C15 -5.0(3) . . . . ?
N3 Al1 C14 C15 67.5(2) . . . . ?
O1 Al1 C16 C17 35.1(3) . . . . ?
C14 Al1 C16 C17 137.3(3) . . . . ?
N1 Al1 C16 C17 -58.0(3) . . . . ?
N3 Al1 C16 C17 -132.1(3) . . . . ?
N3 N2 C19 C20 -0.6(3) . . . . ?
C13 N2 C19 C20 -174.4(3) . . . . ?
N3 N2 C19 C18 179.4(3) . . . . ?
C13 N2 C19 C18 5.6(5) . . . . ?
N2 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C20 C21 -180.0(3) . . . . ?
N2 N3 C21 C20 -0.9(3) . . . . ?
Al1 N3 C21 C20 -172.5(2) . . . . ?
N2 N3 C21 C22 -179.9(3) . . . . ?
Al1 N3 C21 C22 8.4(5) . . . . ?
C19 C20 C21 N3 0.5(4) . . . . ?
C19 C20 C21 C22 179.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 1001345'
#######################################################################
#
#                 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_101102j

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Al N3 O'
_chemical_formula_weight         425.49

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(1)

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

_cell_length_a                   8.9081(6)
_cell_length_b                   8.9081(6)
_cell_length_c                   26.125(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1795.4(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1034
_cell_measurement_theta_min      2.634
_cell_measurement_theta_max      17.971

_exptl_crystal_description       ?
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             678
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10873
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1773
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         28.38
_reflns_number_total             5681
_reflns_number_gt                1863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(16)
_refine_ls_number_reflns         5681
_refine_ls_number_parameters     284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   0.711
_refine_ls_restrained_S_all      0.711
_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
Al1 Al 0.93726(13) 0.12443(13) 0.00216(5) 0.0656(3) Uani 1 1 d . . .
N1 N 0.7413(4) 0.1964(4) -0.00067(10) 0.0539(7) Uani 1 1 d . . .
N2 N 0.5720(4) -0.0587(4) -0.04226(11) 0.0660(9) Uani 1 1 d . . .
N3 N 0.7249(4) -0.0580(4) -0.04724(14) 0.0834(10) Uani 1 1 d . . .
O1 O 0.9985(3) 0.2418(3) 0.06074(9) 0.0693(7) Uani 1 1 d . . .
C1 C 0.5785(5) 0.0792(5) -0.01531(13) 0.0573(10) Uani 1 1 d . . .
C2 C 0.4380(5) 0.1005(5) -0.00462(13) 0.0730(11) Uani 1 1 d . . .
H2 H 0.3259 0.0145 -0.0128 0.088 Uiso 1 1 calc R . .
C3 C 0.4680(5) 0.2506(6) 0.01827(15) 0.0831(14) Uani 1 1 d . . .
H3 H 0.3762 0.2691 0.0254 0.100 Uiso 1 1 calc R . .
C4 C 0.6354(6) 0.3750(5) 0.03073(13) 0.0770(12) Uani 1 1 d . . .
H4 H 0.6565 0.4784 0.0458 0.092 Uiso 1 1 calc R . .
C5 C 0.7707(5) 0.3470(5) 0.02102(12) 0.0570(10) Uani 1 1 d . . .
C6 C 0.9525(4) 0.4718(4) 0.03401(12) 0.0594(10) Uani 1 1 d . . .
H6A H 0.9617 0.5795 0.0455 0.071 Uiso 1 1 calc R . .
H6B H 1.0243 0.4963 0.0038 0.071 Uiso 1 1 calc R . .
C7 C 1.0179(4) 0.3985(4) 0.07633(13) 0.0551(9) Uani 1 1 d . . .
C8 C 0.9125(4) 0.3772(5) 0.12495(14) 0.0595(9) Uani 1 1 d . . .
C9 C 0.8230(5) 0.2153(5) 0.14812(15) 0.0798(13) Uani 1 1 d . . .
H9 H 0.8298 0.1223 0.1346 0.096 Uiso 1 1 calc R . .
C10 C 0.7233(6) 0.1927(7) 0.1915(2) 0.1097(19) Uani 1 1 d . . .
H10 H 0.6645 0.0840 0.2067 0.132 Uiso 1 1 calc R . .
C11 C 0.7094(7) 0.3254(9) 0.2121(2) 0.121(2) Uani 1 1 d . . .
H11 H 0.6406 0.3077 0.2408 0.145 Uiso 1 1 calc R . .
C12 C 0.7986(6) 0.4856(7) 0.18978(19) 0.0991(16) Uani 1 1 d . . .
H12 H 0.7913 0.5780 0.2035 0.119 Uiso 1 1 calc R . .
C13 C 0.9000(5) 0.5106(5) 0.14686(15) 0.0755(11) Uani 1 1 d . . .
H13 H 0.9612 0.6207 0.1325 0.091 Uiso 1 1 calc R . .
C14 C 1.2092(5) 0.5242(5) 0.08981(13) 0.0614(10) Uani 1 1 d . . .
C15 C 1.2917(5) 0.7011(5) 0.08286(14) 0.0838(13) Uani 1 1 d . . .
H15 H 1.2314 0.7507 0.0684 0.101 Uiso 1 1 calc R . .
C16 C 1.4649(6) 0.8072(6) 0.09727(16) 0.1051(16) Uani 1 1 d . . .
H16 H 1.5200 0.9262 0.0919 0.126 Uiso 1 1 calc R . .
C17 C 1.5530(6) 0.7340(7) 0.11948(17) 0.0984(16) Uani 1 1 d . . .
H17 H 1.6679 0.8040 0.1293 0.118 Uiso 1 1 calc R . .
C18 C 1.4719(6) 0.5574(7) 0.12730(16) 0.0970(15) Uani 1 1 d . . .
H18 H 1.5316 0.5085 0.1427 0.116 Uiso 1 1 calc R . .
C19 C 1.3008(5) 0.4529(5) 0.11212(14) 0.0772(12) Uani 1 1 d . . .
H19 H 1.2469 0.3336 0.1170 0.093 Uiso 1 1 calc R . .
C20 C 0.2667(4) -0.2118(5) -0.08081(15) 0.0995(14) Uani 1 1 d . . .
H20A H 0.2715 -0.1076 -0.0928 0.149 Uiso 1 1 calc R . .
H20B H 0.2057 -0.2457 -0.0488 0.149 Uiso 1 1 calc R . .
H20C H 0.2072 -0.3025 -0.1055 0.149 Uiso 1 1 calc R . .
C21 C 0.4457(5) -0.1801(5) -0.07354(16) 0.0754(12) Uani 1 1 d . . .
C22 C 0.5234(7) -0.2600(5) -0.09720(17) 0.0967(15) Uani 1 1 d . . .
H22 H 0.4705 -0.3518 -0.1201 0.116 Uiso 1 1 calc R . .
C23 C 0.6930(7) -0.1818(6) -0.08141(19) 0.1022(16) Uani 1 1 d . . .
C24 C 0.8361(6) -0.2124(6) -0.0983(2) 0.167(2) Uani 1 1 d . . .
H24A H 0.9415 -0.1033 -0.1016 0.251 Uiso 1 1 calc R . .
H24B H 0.8066 -0.2710 -0.1307 0.251 Uiso 1 1 calc R . .
H24C H 0.8518 -0.2826 -0.0734 0.251 Uiso 1 1 calc R . .
C25 C 0.9521(4) -0.0753(4) 0.03002(14) 0.0847(12) Uani 1 1 d . . .
H25A H 1.0433 -0.0347 0.0550 0.127 Uiso 1 1 calc R . .
H25B H 0.9761 -0.1323 0.0027 0.127 Uiso 1 1 calc R . .
H25C H 0.8439 -0.1555 0.0459 0.127 Uiso 1 1 calc R . .
C26 C 1.0973(4) 0.2613(4) -0.05437(13) 0.0873(13) Uani 1 1 d . . .
H26A H 1.0448 0.3124 -0.0748 0.131 Uiso 1 1 calc R . .
H26B H 1.1200 0.1864 -0.0754 0.131 Uiso 1 1 calc R . .
H26C H 1.2042 0.3512 -0.0402 0.131 Uiso 1 1 calc 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
Al1 O1 1.778(2) . ?
Al1 C25 1.987(3) . ?
Al1 C26 1.990(3) . ?
Al1 N1 2.141(3) . ?
Al1 N3 2.194(3) . ?
N1 C1 1.351(4) . ?
N1 C5 1.356(4) . ?
N2 N3 1.364(3) . ?
N2 C21 1.373(4) . ?
N2 C1 1.392(4) . ?
N3 C23 1.334(4) . ?
O1 C7 1.380(3) . ?
C1 C2 1.385(4) . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.474(4) . ?
C6 C7 1.538(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.534(4) . ?
C7 C14 1.541(4) . ?
C8 C13 1.372(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 C19 1.388(4) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.487(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.363(5) . ?
C22 C23 1.373(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.497(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C25 94.19(14) . . ?
O1 Al1 C26 111.28(13) . . ?
C25 Al1 C26 118.20(15) . . ?
O1 Al1 N1 84.85(11) . . ?
C25 Al1 N1 135.24(13) . . ?
C26 Al1 N1 103.43(13) . . ?
O1 Al1 N3 147.08(13) . . ?
C25 Al1 N3 88.32(14) . . ?
C26 Al1 N3 96.07(15) . . ?
N1 Al1 N3 70.81(12) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Al1 120.0(2) . . ?
C5 N1 Al1 119.9(2) . . ?
N3 N2 C21 111.7(3) . . ?
N3 N2 C1 116.3(3) . . ?
C21 N2 C1 130.7(4) . . ?
C23 N3 N2 105.1(3) . . ?
C23 N3 Al1 139.0(3) . . ?
N2 N3 Al1 115.9(3) . . ?
C7 O1 Al1 134.0(2) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 N2 112.3(3) . . ?
C2 C1 N2 125.5(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 123.7(4) . . ?
C5 C6 C7 110.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 C8 111.1(3) . . ?
O1 C7 C6 109.5(3) . . ?
C8 C7 C6 108.1(3) . . ?
O1 C7 C14 109.6(3) . . ?
C8 C7 C14 106.7(3) . . ?
C6 C7 C14 111.8(3) . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 C7 123.2(4) . . ?
C9 C8 C7 119.2(4) . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.8(4) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C19 118.6(3) . . ?
C15 C14 C7 124.4(3) . . ?
C19 C14 C7 117.0(3) . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 104.5(4) . . ?
C22 C21 C20 128.3(4) . . ?
N2 C21 C20 127.2(4) . . ?
C21 C22 C23 108.4(4) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
N3 C23 C22 110.3(4) . . ?
N3 C23 C24 119.9(4) . . ?
C22 C23 C24 129.8(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Al1 C25 H25A 109.5 . . ?
Al1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Al1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Al1 N1 C1 -137.7(2) . . . . ?
C25 Al1 N1 C1 -46.9(3) . . . . ?
C26 Al1 N1 C1 111.6(2) . . . . ?
N3 Al1 N1 C1 19.8(2) . . . . ?
O1 Al1 N1 C5 30.0(2) . . . . ?
C25 Al1 N1 C5 120.8(3) . . . . ?
C26 Al1 N1 C5 -80.7(3) . . . . ?
N3 Al1 N1 C5 -172.5(3) . . . . ?
C21 N2 N3 C23 -0.8(4) . . . . ?
C1 N2 N3 C23 -169.2(3) . . . . ?
C21 N2 N3 Al1 -178.3(2) . . . . ?
C1 N2 N3 Al1 13.4(4) . . . . ?
O1 Al1 N3 C23 -148.6(4) . . . . ?
C25 Al1 N3 C23 -53.5(5) . . . . ?
C26 Al1 N3 C23 64.7(5) . . . . ?
N1 Al1 N3 C23 166.9(5) . . . . ?
O1 Al1 N3 N2 27.6(4) . . . . ?
C25 Al1 N3 N2 122.8(3) . . . . ?
C26 Al1 N3 N2 -119.1(3) . . . . ?
N1 Al1 N3 N2 -16.9(2) . . . . ?
C25 Al1 O1 C7 -178.2(3) . . . . ?
C26 Al1 O1 C7 59.3(3) . . . . ?
N1 Al1 O1 C7 -43.1(3) . . . . ?
N3 Al1 O1 C7 -84.8(4) . . . . ?
C5 N1 C1 C2 -6.1(5) . . . . ?
Al1 N1 C1 C2 161.7(3) . . . . ?
C5 N1 C1 N2 172.9(3) . . . . ?
Al1 N1 C1 N2 -19.3(4) . . . . ?
N3 N2 C1 N1 3.0(4) . . . . ?
C21 N2 C1 N1 -162.6(3) . . . . ?
N3 N2 C1 C2 -178.0(3) . . . . ?
C21 N2 C1 C2 16.4(6) . . . . ?
N1 C1 C2 C3 4.7(5) . . . . ?
N2 C1 C2 C3 -174.3(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C1 N1 C5 C4 3.9(5) . . . . ?
Al1 N1 C5 C4 -163.9(2) . . . . ?
C1 N1 C5 C6 -177.5(3) . . . . ?
Al1 N1 C5 C6 14.7(4) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
N1 C5 C6 C7 -65.7(4) . . . . ?
C4 C5 C6 C7 112.8(4) . . . . ?
Al1 O1 C7 C8 126.7(3) . . . . ?
Al1 O1 C7 C6 7.4(4) . . . . ?
Al1 O1 C7 C14 -115.7(3) . . . . ?
C5 C6 C7 O1 56.8(4) . . . . ?
C5 C6 C7 C8 -64.3(4) . . . . ?
C5 C6 C7 C14 178.6(3) . . . . ?
O1 C7 C8 C13 -175.9(3) . . . . ?
C6 C7 C8 C13 -55.7(4) . . . . ?
C14 C7 C8 C13 64.7(4) . . . . ?
O1 C7 C8 C9 3.4(4) . . . . ?
C6 C7 C8 C9 123.6(3) . . . . ?
C14 C7 C8 C9 -116.0(3) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
C7 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C9 C8 C13 C12 -1.6(5) . . . . ?
C7 C8 C13 C12 177.6(3) . . . . ?
C11 C12 C13 C8 1.0(6) . . . . ?
O1 C7 C14 C15 147.3(3) . . . . ?
C8 C7 C14 C15 -92.3(4) . . . . ?
C6 C7 C14 C15 25.6(5) . . . . ?
O1 C7 C14 C19 -35.2(4) . . . . ?
C8 C7 C14 C19 85.2(4) . . . . ?
C6 C7 C14 C19 -156.8(3) . . . . ?
C19 C14 C15 C16 0.8(6) . . . . ?
C7 C14 C15 C16 178.4(4) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C15 C14 C19 C18 0.2(6) . . . . ?
C7 C14 C19 C18 -177.5(3) . . . . ?
C17 C18 C19 C14 -1.0(6) . . . . ?
N3 N2 C21 C22 2.0(4) . . . . ?
C1 N2 C21 C22 168.1(4) . . . . ?
N3 N2 C21 C20 -176.3(4) . . . . ?
C1 N2 C21 C20 -10.1(6) . . . . ?
N2 C21 C22 C23 -2.3(5) . . . . ?
C20 C21 C22 C23 175.9(4) . . . . ?
N2 N3 C23 C22 -0.7(5) . . . . ?
Al1 N3 C23 C22 175.8(3) . . . . ?
N2 N3 C23 C24 177.2(4) . . . . ?
Al1 N3 C23 C24 -6.4(7) . . . . ?
C21 C22 C23 N3 1.9(6) . . . . ?
C21 C22 C23 C24 -175.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.101
_refine_diff_density_rms         0.026
_database_code_depnum_ccdc_archive 'CCDC 1001346'
