# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
S.Schulz
;
Fachbereich Chemie der
Universit\"at Duisburg-Essen
Campus Essen Universit\"atsstr. 7
D-45117 Essen, Germany
;
J.Spielmann
;
Fachbereich Chemie der
Universit\"at Duisburg-Essen
Campus Essen Universit\"atsstr. 7
D-45117 Essen, Germany
;
D.Blaser ''
C.Wolper ''
#TrackingRef '- 2.cif'

_publ_contact_author             
;
Prof. Dr. Schulz, Stephan
Fachbereich Chemie der
Universit\"at Duisburg-Essen
Campus Essen, Universit\"atsstr. 7
D-45141 Essen, Germany
;
_publ_contact_author_email       stephan.schulz@.uni-due.de
_publ_contact_author_fax         '++49 (0)201 183 3830'
_publ_contact_author_phone       '++49 (0)201 183 4635'
_publ_contact_letter             
;
?
;

_publ_requested_coeditor_name    ?

_publ_section_title              
;
?
;
_publ_contact_author_name        'Prof. Dr. Schulz, Stephan'

# Attachment '- 2.cif'

data_jan_alox
_database_code_depnum_ccdc_archive 'CCDC 804557'

_ccdc_compound_id                ?

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H73 Al N4 O Zn'
_chemical_formula_weight         874.50

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   12.4832(10)
_cell_length_b                   22.036(2)
_cell_length_c                   19.0101(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.078(4)
_cell_angle_gamma                90.00
_cell_volume                     5177.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      25.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
BRUKER AXS SMART APEX 2 Vers. 3.0-2009
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph graphite'
_diffrn_measurement_device_type  
;
Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512

_diffrn_reflns_number            27572
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.41
_reflns_number_total             10341
_reflns_number_gt                6562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Treatment of hydrogen atoms
Riding model on idealized geometries
with the 1.2 fold isotropic displacement
parameters of the equivalent Uij of the
corresponding carbon atom.
The methyl groups are idealized with
tetrahedral angles in a combined
rotating and rigid group refinement
with the 1.5 fold isotropic displacement
parameters of the equivalent Uij of the
corresponding carbon atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+2.9445P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10341
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.92237(3) 0.227096(17) 0.01547(2) 0.05110(14) Uani 1 1 d . . .
Al1 Al 0.69901(7) 0.27712(4) -0.08121(5) 0.0446(2) Uani 1 1 d . . .
O1 O 0.78500(18) 0.24704(10) -0.01393(12) 0.0577(6) Uani 1 1 d . . .
N1 N 0.6080(2) 0.34078(11) -0.05163(13) 0.0449(6) Uani 1 1 d . . .
N2 N 0.5824(2) 0.22146(10) -0.10858(12) 0.0445(6) Uani 1 1 d . . .
N3 N 0.9898(2) 0.16258(12) 0.07754(15) 0.0565(7) Uani 1 1 d . . .
N4 N 1.0532(2) 0.26838(13) -0.00412(16) 0.0595(7) Uani 1 1 d . . .
C1 C 0.4353(3) 0.39632(16) -0.0539(2) 0.0678(10) Uani 1 1 d . . .
H1A H 0.4777 0.4198 -0.0167 0.102 Uiso 1 1 d R . .
H1B H 0.3692 0.3824 -0.0376 0.102 Uiso 1 1 d R . .
H1C H 0.4169 0.4214 -0.0959 0.102 Uiso 1 1 d R . .
C2 C 0.5023(3) 0.34268(14) -0.07188(16) 0.0484(7) Uani 1 1 d . . .
C3 C 0.4438(3) 0.29654(14) -0.10967(16) 0.0500(7) Uani 1 1 d . . .
H3 H 0.3702 0.3059 -0.1292 0.060 Uiso 1 1 d R . .
C4 C 0.4801(3) 0.23860(14) -0.12358(16) 0.0484(7) Uani 1 1 d . . .
C5 C 0.3951(3) 0.19369(18) -0.1560(2) 0.0741(11) Uani 1 1 d . . .
H5A H 0.4232 0.1707 -0.1930 0.111 Uiso 1 1 d R . .
H5B H 0.3302 0.2154 -0.1765 0.111 Uiso 1 1 d R . .
H5C H 0.3774 0.1662 -0.1195 0.111 Uiso 1 1 d R . .
C6 C 0.6046(3) 0.15642(14) -0.10814(16) 0.0498(7) Uani 1 1 d . . .
C7 C 0.6428(3) 0.12952(16) -0.16697(19) 0.0619(9) Uani 1 1 d . . .
C8 C 0.6603(4) 0.06706(18) -0.1642(2) 0.0776(11) Uani 1 1 d . . .
H8 H 0.6871 0.0475 -0.2034 0.093 Uiso 1 1 d R . .
C9 C 0.6405(4) 0.03315(17) -0.1071(2) 0.0819(12) Uani 1 1 d . . .
H9 H 0.6527 -0.0098 -0.1070 0.098 Uiso 1 1 d R . .
C10 C 0.6044(3) 0.06037(16) -0.0500(2) 0.0717(10) Uani 1 1 d . . .
H10 H 0.5911 0.0362 -0.0101 0.086 Uiso 1 1 d R . .
C11 C 0.5857(3) 0.12277(14) -0.04880(18) 0.0538(8) Uani 1 1 d . . .
C12 C 0.6636(4) 0.16492(19) -0.2311(2) 0.0807(12) Uani 1 1 d . . .
H12 H 0.6512 0.2070 -0.2224 0.097 Uiso 1 1 d R . .
C13 C 0.5859(6) 0.1463(3) -0.2977(3) 0.136(2) Uani 1 1 d . . .
H13A H 0.6139 0.1099 -0.3171 0.203 Uiso 1 1 d R . .
H13B H 0.5812 0.1784 -0.3329 0.203 Uiso 1 1 d R . .
H13C H 0.5143 0.1383 -0.2853 0.203 Uiso 1 1 d R . .
C14 C 0.7792(5) 0.1576(3) -0.2459(3) 0.133(2) Uani 1 1 d . . .
H14A H 0.8296 0.1636 -0.2025 0.199 Uiso 1 1 d R . .
H14B H 0.7934 0.1874 -0.2811 0.199 Uiso 1 1 d R . .
H14C H 0.7883 0.1172 -0.2642 0.199 Uiso 1 1 d R . .
C16 C 0.5468(3) 0.15175(15) 0.01567(18) 0.0607(9) Uani 1 1 d . . .
H16 H 0.5320 0.1937 0.0045 0.073 Uiso 1 1 d R . .
C17 C 0.4427(4) 0.1235(3) 0.0339(3) 0.1077(17) Uani 1 1 d . . .
H17A H 0.3848 0.1274 -0.0058 0.162 Uiso 1 1 d R . .
H17B H 0.4222 0.1441 0.0751 0.162 Uiso 1 1 d R . .
H17C H 0.4554 0.0809 0.0450 0.162 Uiso 1 1 d R . .
C18 C 0.6334(4) 0.1500(2) 0.0796(2) 0.0868(13) Uani 1 1 d . . .
H18A H 0.6489 0.1080 0.0923 0.130 Uiso 1 1 d R . .
H18B H 0.6087 0.1708 0.1193 0.130 Uiso 1 1 d R . .
H18C H 0.6987 0.1694 0.0682 0.130 Uiso 1 1 d R . .
C19 C 0.6592(3) 0.39041(14) -0.00986(18) 0.0528(8) Uani 1 1 d . . .
C20 C 0.6843(3) 0.38238(16) 0.06373(19) 0.0609(9) Uani 1 1 d . . .
C21 C 0.7334(3) 0.4305(2) 0.1037(2) 0.0803(12) Uani 1 1 d . . .
H21 H 0.7514 0.4259 0.1543 0.096 Uiso 1 1 d R . .
C22 C 0.7577(3) 0.4836(2) 0.0724(3) 0.0900(15) Uani 1 1 d . . .
H22 H 0.7916 0.5161 0.1011 0.108 Uiso 1 1 d R . .
C23 C 0.7332(3) 0.49092(17) 0.0003(3) 0.0835(13) Uani 1 1 d . . .
H23 H 0.7505 0.5285 -0.0211 0.100 Uiso 1 1 d R . .
C24 C 0.6825(3) 0.44509(15) -0.0436(2) 0.0634(9) Uani 1 1 d . . .
C25 C 0.6570(3) 0.32436(18) 0.10036(19) 0.0671(10) Uani 1 1 d . . .
H25 H 0.6485 0.2929 0.0651 0.081 Uiso 1 1 d R . .
C26 C 0.5500(4) 0.3302(3) 0.1298(3) 0.1121(18) Uani 1 1 d . . .
H26A H 0.5371 0.2941 0.1564 0.168 Uiso 1 1 d R . .
H26B H 0.4911 0.3355 0.0909 0.168 Uiso 1 1 d R . .
H26C H 0.5538 0.3652 0.1609 0.168 Uiso 1 1 d R . .
C28 C 0.6545(4) 0.45580(17) -0.1225(2) 0.0781(12) Uani 1 1 d . . .
H28 H 0.6177 0.4203 -0.1429 0.094 Uiso 1 1 d R . .
C27 C 0.7445(4) 0.3042(2) 0.1586(3) 0.1037(16) Uani 1 1 d . . .
H27A H 0.8129 0.3019 0.1400 0.156 Uiso 1 1 d R . .
H27B H 0.7273 0.2648 0.1768 0.156 Uiso 1 1 d R . .
H27C H 0.7502 0.3338 0.1967 0.156 Uiso 1 1 d R . .
C29 C 0.5779(5) 0.5107(2) -0.1393(3) 0.1108(17) Uani 1 1 d . . .
H29A H 0.5116 0.5048 -0.1189 0.166 Uiso 1 1 d R . .
H29B H 0.5604 0.5155 -0.1905 0.166 Uiso 1 1 d R . .
H29C H 0.6148 0.5468 -0.1191 0.166 Uiso 1 1 d R . .
C30 C 0.7553(4) 0.4664(2) -0.1591(3) 0.1068(17) Uani 1 1 d . . .
H30A H 0.7937 0.5017 -0.1380 0.160 Uiso 1 1 d R . .
H30B H 0.7329 0.4735 -0.2095 0.160 Uiso 1 1 d R . .
H30C H 0.8028 0.4314 -0.1528 0.160 Uiso 1 1 d R . .
C31 C 1.2469(3) 0.2929(2) 0.0226(3) 0.0957(14) Uani 1 1 d . . .
H31A H 1.2597 0.2882 -0.0264 0.143 Uiso 1 1 d R . .
H31B H 1.3099 0.2789 0.0544 0.143 Uiso 1 1 d R . .
H31C H 1.2341 0.3353 0.0320 0.143 Uiso 1 1 d R . .
C32 C 1.1483(3) 0.25587(18) 0.0337(2) 0.0673(10) Uani 1 1 d . . .
C33 C 1.1653(3) 0.2087(2) 0.0822(2) 0.0766(11) Uani 1 1 d . . .
H33 H 1.2372 0.2070 0.1084 0.092 Uiso 1 1 d R . .
C34 C 1.0963(3) 0.16292(17) 0.0991(2) 0.0674(10) Uani 1 1 d . . .
C35 C 1.1482(4) 0.1104(2) 0.1434(3) 0.0957(15) Uani 1 1 d . . .
H35A H 1.1598 0.1218 0.1933 0.144 Uiso 1 1 d R . .
H35B H 1.2173 0.1007 0.1282 0.144 Uiso 1 1 d R . .
H35C H 1.1010 0.0752 0.1370 0.144 Uiso 1 1 d R . .
C36 C 0.9278(3) 0.11144(15) 0.09603(19) 0.0564(8) Uani 1 1 d . . .
C37 C 0.8949(3) 0.06732(16) 0.0449(2) 0.0660(9) Uani 1 1 d . . .
C38 C 0.8383(4) 0.01712(18) 0.0651(3) 0.0847(13) Uani 1 1 d . . .
H38 H 0.8175 -0.0140 0.0304 0.102 Uiso 1 1 d R . .
C39 C 0.8126(4) 0.0099(2) 0.1323(3) 0.0935(14) Uani 1 1 d . . .
C40 C 0.8426(4) 0.0548(2) 0.1803(2) 0.0876(13) Uani 1 1 d . . .
H40 H 0.8251 0.0503 0.2276 0.105 Uiso 1 1 d R . .
C41 C 0.8978(3) 0.10654(18) 0.1641(2) 0.0714(10) Uani 1 1 d . . .
C42 C 0.9198(4) 0.0748(2) -0.0299(2) 0.0918(14) Uani 1 1 d . . .
H42A H 0.8800 0.1094 -0.0518 0.138 Uiso 1 1 d R . .
H42B H 0.8984 0.0386 -0.0574 0.138 Uiso 1 1 d R . .
H42C H 0.9970 0.0815 -0.0287 0.138 Uiso 1 1 d R . .
C43 C 0.7504(6) -0.0462(3) 0.1512(4) 0.153(3) Uani 1 1 d . . .
H43A H 0.6736 -0.0366 0.1451 0.230 Uiso 1 1 d R . .
H43B H 0.7748 -0.0566 0.2005 0.230 Uiso 1 1 d R . .
H43C H 0.7624 -0.0803 0.1210 0.230 Uiso 1 1 d R . .
C44 C 0.9237(4) 0.1555(2) 0.2184(2) 0.0987(15) Uani 1 1 d . . .
H44A H 0.9858 0.1431 0.2521 0.148 Uiso 1 1 d R . .
H44B H 0.8622 0.1627 0.2435 0.148 Uiso 1 1 d R . .
H44C H 0.9411 0.1925 0.1948 0.148 Uiso 1 1 d R . .
C45 C 1.0490(3) 0.31000(18) -0.06261(19) 0.0616(9) Uani 1 1 d . . .
C46 C 1.0675(3) 0.2875(2) -0.1286(2) 0.0789(12) Uani 1 1 d . . .
C47 C 1.0628(4) 0.3277(3) -0.1854(2) 0.1008(16) Uani 1 1 d . . .
H47 H 1.0732 0.3124 -0.2313 0.121 Uiso 1 1 d R . .
C48 C 1.0416(4) 0.3889(3) -0.1786(2) 0.0954(15) Uani 1 1 d . . .
C49 C 1.0223(3) 0.4095(2) -0.1130(2) 0.0798(12) Uani 1 1 d . . .
H49 H 1.0062 0.4517 -0.1076 0.096 Uiso 1 1 d R . .
C50 C 1.0246(3) 0.37068(18) -0.05490(19) 0.0657(10) Uani 1 1 d . . .
C51 C 1.0876(5) 0.2206(2) -0.1384(3) 0.1108(18) Uani 1 1 d . . .
H51A H 1.1431 0.2066 -0.1008 0.166 Uiso 1 1 d R . .
H51B H 1.1117 0.2140 -0.1842 0.166 Uiso 1 1 d R . .
H51C H 1.0210 0.1982 -0.1365 0.166 Uiso 1 1 d R . .
C52 C 1.0354(6) 0.4316(3) -0.2409(3) 0.147(3) Uani 1 1 d . . .
H52A H 1.0683 0.4135 -0.2792 0.221 Uiso 1 1 d R . .
H52B H 1.0731 0.4689 -0.2258 0.221 Uiso 1 1 d R . .
H52C H 0.9597 0.4405 -0.2576 0.221 Uiso 1 1 d R . .
C53 C 1.0005(4) 0.39505(19) 0.0153(2) 0.0832(12) Uani 1 1 d . . .
H53A H 0.9379 0.3743 0.0288 0.125 Uiso 1 1 d R . .
H53B H 0.9858 0.4382 0.0110 0.125 Uiso 1 1 d R . .
H53C H 1.0625 0.3883 0.0514 0.125 Uiso 1 1 d R . .
C54 C 0.7543(3) 0.30627(14) -0.15987(18) 0.0597(9) Uani 1 1 d . . .
H54A H 0.7928 0.3439 -0.1476 0.089 Uiso 1 1 d R . .
H54B H 0.6953 0.3135 -0.1982 0.089 Uiso 1 1 d R . .
H54C H 0.8039 0.2767 -0.1750 0.089 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0426(2) 0.0495(2) 0.0617(3) -0.00361(17) 0.00915(16) -0.00043(17)
Al1 0.0457(5) 0.0393(5) 0.0496(5) 0.0006(4) 0.0098(4) -0.0065(4)
O1 0.0441(12) 0.0589(14) 0.0703(15) 0.0040(11) 0.0086(11) 0.0013(10)
N1 0.0495(15) 0.0386(13) 0.0472(14) -0.0003(11) 0.0089(12) -0.0049(11)
N2 0.0514(15) 0.0382(13) 0.0442(14) -0.0025(10) 0.0075(11) -0.0067(11)
N3 0.0481(16) 0.0499(16) 0.0699(18) -0.0073(13) 0.0031(13) 0.0058(13)
N4 0.0464(16) 0.0619(18) 0.0728(19) -0.0034(14) 0.0179(14) -0.0063(13)
C1 0.060(2) 0.054(2) 0.090(3) -0.0004(19) 0.0147(19) 0.0078(17)
C2 0.055(2) 0.0431(17) 0.0480(17) 0.0101(13) 0.0111(15) 0.0028(14)
C3 0.0454(17) 0.0521(18) 0.0507(18) 0.0070(14) -0.0003(14) -0.0021(15)
C4 0.0475(18) 0.054(2) 0.0421(17) 0.0042(13) 0.0011(14) -0.0081(14)
C5 0.058(2) 0.067(2) 0.091(3) -0.013(2) -0.012(2) -0.0128(19)
C6 0.0558(19) 0.0418(17) 0.0517(18) -0.0059(14) 0.0070(15) -0.0066(14)
C7 0.072(2) 0.054(2) 0.060(2) -0.0142(16) 0.0119(17) -0.0063(17)
C8 0.094(3) 0.061(2) 0.080(3) -0.025(2) 0.020(2) 0.003(2)
C9 0.106(3) 0.042(2) 0.098(3) -0.008(2) 0.016(3) 0.002(2)
C10 0.086(3) 0.045(2) 0.086(3) 0.0058(19) 0.017(2) -0.0039(19)
C11 0.056(2) 0.0433(18) 0.063(2) -0.0012(15) 0.0116(16) -0.0066(15)
C12 0.112(4) 0.077(3) 0.057(2) -0.015(2) 0.026(2) -0.004(2)
C13 0.200(7) 0.141(5) 0.062(3) -0.006(3) 0.005(4) -0.023(5)
C14 0.132(5) 0.152(6) 0.130(5) 0.007(4) 0.076(4) 0.003(4)
C16 0.076(2) 0.0471(19) 0.063(2) 0.0096(16) 0.0231(19) 0.0006(17)
C17 0.081(3) 0.144(5) 0.107(4) -0.009(3) 0.041(3) -0.018(3)
C18 0.094(3) 0.100(3) 0.068(3) -0.011(2) 0.017(2) 0.004(3)
C19 0.0480(18) 0.0459(18) 0.065(2) -0.0096(15) 0.0099(15) -0.0018(14)
C20 0.0499(19) 0.063(2) 0.069(2) -0.0178(18) 0.0061(17) -0.0023(16)
C21 0.071(3) 0.083(3) 0.084(3) -0.036(2) 0.000(2) -0.007(2)
C22 0.066(3) 0.076(3) 0.126(4) -0.050(3) 0.007(3) -0.013(2)
C23 0.068(3) 0.046(2) 0.140(4) -0.018(2) 0.028(3) -0.0108(18)
C24 0.060(2) 0.0384(18) 0.094(3) -0.0097(17) 0.0191(19) -0.0072(15)
C25 0.069(2) 0.077(3) 0.052(2) -0.0055(18) -0.0028(17) 0.000(2)
C26 0.087(3) 0.122(4) 0.132(4) 0.041(3) 0.031(3) 0.004(3)
C28 0.092(3) 0.046(2) 0.101(3) 0.010(2) 0.028(2) -0.012(2)
C27 0.102(4) 0.113(4) 0.087(3) 0.004(3) -0.019(3) 0.009(3)
C29 0.117(4) 0.074(3) 0.144(5) 0.034(3) 0.032(4) 0.014(3)
C30 0.125(4) 0.073(3) 0.133(4) 0.017(3) 0.055(3) -0.012(3)
C31 0.050(2) 0.122(4) 0.116(4) 0.000(3) 0.015(2) -0.019(2)
C32 0.045(2) 0.072(3) 0.085(3) -0.009(2) 0.0112(18) -0.0049(17)
C33 0.043(2) 0.084(3) 0.100(3) -0.012(2) -0.002(2) -0.0001(19)
C34 0.057(2) 0.063(2) 0.080(3) -0.0120(19) 0.0013(19) 0.0150(18)
C35 0.071(3) 0.080(3) 0.129(4) 0.004(3) -0.012(3) 0.021(2)
C36 0.057(2) 0.0446(18) 0.066(2) -0.0022(16) 0.0044(16) 0.0084(16)
C37 0.071(2) 0.051(2) 0.076(2) -0.0078(18) 0.0076(19) 0.0083(18)
C38 0.085(3) 0.053(2) 0.112(4) -0.010(2) -0.002(3) -0.002(2)
C39 0.100(4) 0.069(3) 0.110(4) 0.023(3) 0.009(3) -0.008(3)
C40 0.092(3) 0.096(3) 0.074(3) 0.030(3) 0.010(2) 0.003(3)
C41 0.077(3) 0.070(3) 0.065(2) 0.0044(19) 0.003(2) 0.010(2)
C42 0.111(4) 0.080(3) 0.085(3) -0.029(2) 0.017(3) -0.004(3)
C43 0.172(7) 0.097(4) 0.185(7) 0.054(4) 0.007(5) -0.040(4)
C44 0.118(4) 0.107(4) 0.069(3) -0.015(3) 0.009(3) 0.009(3)
C45 0.0485(19) 0.075(3) 0.064(2) -0.0055(18) 0.0182(16) -0.0129(17)
C46 0.068(3) 0.097(3) 0.075(3) -0.021(2) 0.025(2) -0.013(2)
C47 0.101(4) 0.141(5) 0.067(3) -0.006(3) 0.036(3) -0.015(3)
C48 0.098(4) 0.118(4) 0.074(3) 0.011(3) 0.024(3) -0.026(3)
C49 0.079(3) 0.082(3) 0.080(3) 0.008(2) 0.017(2) -0.023(2)
C50 0.060(2) 0.074(3) 0.066(2) -0.0020(19) 0.0175(18) -0.0174(19)
C51 0.112(4) 0.119(4) 0.109(4) -0.039(3) 0.039(3) 0.005(3)
C52 0.172(6) 0.185(7) 0.091(4) 0.045(4) 0.037(4) -0.031(5)
C53 0.106(3) 0.067(3) 0.080(3) -0.006(2) 0.025(2) -0.004(2)
C54 0.075(2) 0.0384(17) 0.066(2) 0.0021(15) 0.0093(18) -0.0125(16)

_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 O1 1.782(2) . ?
Zn1 N4 1.950(3) . ?
Zn1 N3 1.960(3) . ?
Al1 O1 1.686(2) . ?
Al1 C54 1.848(3) . ?
Al1 N2 1.918(2) . ?
Al1 N1 1.938(3) . ?
N1 C2 1.321(4) . ?
N1 C19 1.447(4) . ?
N2 C4 1.324(4) . ?
N2 C6 1.460(4) . ?
N3 C34 1.335(4) . ?
N3 C36 1.438(4) . ?
N4 C32 1.328(5) . ?
N4 C45 1.437(5) . ?
C1 C2 1.515(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.518(5) . ?
C6 C11 1.398(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.393(5) . ?
C7 C12 1.501(5) . ?
C8 C9 1.368(6) . ?
C9 C10 1.371(6) . ?
C10 C11 1.396(5) . ?
C11 C16 1.521(5) . ?
C12 C14 1.517(7) . ?
C12 C13 1.538(7) . ?
C16 C18 1.509(6) . ?
C16 C17 1.524(5) . ?
C19 C20 1.401(5) . ?
C19 C24 1.414(5) . ?
C20 C21 1.395(5) . ?
C20 C25 1.517(5) . ?
C21 C22 1.366(6) . ?
C22 C23 1.372(7) . ?
C23 C24 1.403(5) . ?
C24 C28 1.510(6) . ?
C25 C27 1.508(6) . ?
C25 C26 1.525(6) . ?
C28 C30 1.539(6) . ?
C28 C29 1.548(6) . ?
C31 C32 1.516(5) . ?
C32 C33 1.386(6) . ?
C33 C34 1.393(6) . ?
C34 C35 1.522(5) . ?
C36 C37 1.396(5) . ?
C36 C41 1.401(5) . ?
C37 C38 1.395(6) . ?
C37 C42 1.507(6) . ?
C38 C39 1.371(6) . ?
C39 C40 1.362(7) . ?
C39 C43 1.528(7) . ?
C40 C41 1.389(6) . ?
C41 C44 1.498(6) . ?
C45 C50 1.384(5) . ?
C45 C46 1.398(5) . ?
C46 C47 1.391(7) . ?
C46 C51 1.513(6) . ?
C47 C48 1.385(7) . ?
C48 C49 1.381(6) . ?
C48 C52 1.506(7) . ?
C49 C50 1.394(5) . ?
C50 C53 1.508(5) . ?

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 Zn1 N4 128.28(12) . . ?
O1 Zn1 N3 132.88(11) . . ?
N4 Zn1 N3 98.80(12) . . ?
O1 Al1 C54 118.70(15) . . ?
O1 Al1 N2 109.41(12) . . ?
C54 Al1 N2 110.98(14) . . ?
O1 Al1 N1 113.67(12) . . ?
C54 Al1 N1 106.50(14) . . ?
N2 Al1 N1 95.05(11) . . ?
Al1 O1 Zn1 144.78(15) . . ?
C2 N1 C19 118.8(3) . . ?
C2 N1 Al1 122.7(2) . . ?
C19 N1 Al1 118.3(2) . . ?
C4 N2 C6 117.3(2) . . ?
C4 N2 Al1 123.2(2) . . ?
C6 N2 Al1 119.3(2) . . ?
C34 N3 C36 118.4(3) . . ?
C34 N3 Zn1 120.4(3) . . ?
C36 N3 Zn1 121.0(2) . . ?
C32 N4 C45 118.9(3) . . ?
C32 N4 Zn1 120.6(3) . . ?
C45 N4 Zn1 120.4(2) . . ?
N1 C2 C3 123.9(3) . . ?
N1 C2 C1 121.3(3) . . ?
C3 C2 C1 114.8(3) . . ?
C2 C3 C4 127.4(3) . . ?
N2 C4 C3 123.4(3) . . ?
N2 C4 C5 120.0(3) . . ?
C3 C4 C5 116.6(3) . . ?
C11 C6 C7 122.2(3) . . ?
C11 C6 N2 118.2(3) . . ?
C7 C6 N2 119.6(3) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 C12 120.0(3) . . ?
C6 C7 C12 122.9(3) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 C10 120.4(4) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 C6 117.5(3) . . ?
C10 C11 C16 120.0(3) . . ?
C6 C11 C16 122.5(3) . . ?
C7 C12 C14 111.9(4) . . ?
C7 C12 C13 111.7(4) . . ?
C14 C12 C13 109.0(4) . . ?
C18 C16 C11 111.3(3) . . ?
C18 C16 C17 110.1(3) . . ?
C11 C16 C17 113.0(3) . . ?
C20 C19 C24 122.0(3) . . ?
C20 C19 N1 118.2(3) . . ?
C24 C19 N1 119.9(3) . . ?
C21 C20 C19 117.9(4) . . ?
C21 C20 C25 120.0(4) . . ?
C19 C20 C25 122.1(3) . . ?
C22 C21 C20 121.4(4) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C24 121.9(4) . . ?
C23 C24 C19 116.6(4) . . ?
C23 C24 C28 120.0(4) . . ?
C19 C24 C28 123.4(3) . . ?
C27 C25 C20 113.5(4) . . ?
C27 C25 C26 109.7(4) . . ?
C20 C25 C26 111.2(3) . . ?
C24 C28 C30 112.5(4) . . ?
C24 C28 C29 112.2(4) . . ?
C30 C28 C29 108.0(3) . . ?
N4 C32 C33 123.9(3) . . ?
N4 C32 C31 119.6(4) . . ?
C33 C32 C31 116.5(4) . . ?
C32 C33 C34 130.9(4) . . ?
N3 C34 C33 123.7(4) . . ?
N3 C34 C35 119.6(4) . . ?
C33 C34 C35 116.7(4) . . ?
C37 C36 C41 119.9(3) . . ?
C37 C36 N3 119.4(3) . . ?
C41 C36 N3 120.6(3) . . ?
C38 C37 C36 118.1(4) . . ?
C38 C37 C42 121.7(4) . . ?
C36 C37 C42 120.1(3) . . ?
C39 C38 C37 122.9(4) . . ?
C40 C39 C38 117.4(4) . . ?
C40 C39 C43 122.1(5) . . ?
C38 C39 C43 120.4(5) . . ?
C39 C40 C41 123.1(4) . . ?
C40 C41 C36 118.3(4) . . ?
C40 C41 C44 120.3(4) . . ?
C36 C41 C44 121.4(4) . . ?
C50 C45 C46 120.2(4) . . ?
C50 C45 N4 121.3(3) . . ?
C46 C45 N4 118.4(4) . . ?
C47 C46 C45 118.6(4) . . ?
C47 C46 C51 120.9(4) . . ?
C45 C46 C51 120.5(4) . . ?
C48 C47 C46 122.3(4) . . ?
C49 C48 C47 117.7(4) . . ?
C49 C48 C52 120.6(5) . . ?
C47 C48 C52 121.7(5) . . ?
C48 C49 C50 121.8(4) . . ?
C45 C50 C49 119.3(4) . . ?
C45 C50 C53 120.8(3) . . ?
C49 C50 C53 119.9(4) . . ?

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
C54 Al1 O1 Zn1 -3.2(3) . . . . ?
N2 Al1 O1 Zn1 125.5(2) . . . . ?
N1 Al1 O1 Zn1 -129.7(2) . . . . ?
N4 Zn1 O1 Al1 34.4(3) . . . . ?
N3 Zn1 O1 Al1 -148.4(2) . . . . ?
O1 Al1 N1 C2 -132.4(2) . . . . ?
C54 Al1 N1 C2 95.0(3) . . . . ?
N2 Al1 N1 C2 -18.6(2) . . . . ?
O1 Al1 N1 C19 52.1(2) . . . . ?
C54 Al1 N1 C19 -80.5(2) . . . . ?
N2 Al1 N1 C19 165.9(2) . . . . ?
O1 Al1 N2 C4 137.9(2) . . . . ?
C54 Al1 N2 C4 -89.2(3) . . . . ?
N1 Al1 N2 C4 20.6(2) . . . . ?
O1 Al1 N2 C6 -37.4(2) . . . . ?
C54 Al1 N2 C6 95.5(2) . . . . ?
N1 Al1 N2 C6 -154.6(2) . . . . ?
O1 Zn1 N3 C34 -170.5(2) . . . . ?
N4 Zn1 N3 C34 7.3(3) . . . . ?
O1 Zn1 N3 C36 14.7(3) . . . . ?
N4 Zn1 N3 C36 -167.5(2) . . . . ?
O1 Zn1 N4 C32 165.3(3) . . . . ?
N3 Zn1 N4 C32 -12.7(3) . . . . ?
O1 Zn1 N4 C45 -18.6(3) . . . . ?
N3 Zn1 N4 C45 163.4(3) . . . . ?
C19 N1 C2 C3 -177.3(3) . . . . ?
Al1 N1 C2 C3 7.2(4) . . . . ?
C19 N1 C2 C1 1.7(4) . . . . ?
Al1 N1 C2 C1 -173.7(2) . . . . ?
N1 C2 C3 C4 10.0(5) . . . . ?
C1 C2 C3 C4 -169.1(3) . . . . ?
C6 N2 C4 C3 164.1(3) . . . . ?
Al1 N2 C4 C3 -11.3(4) . . . . ?
C6 N2 C4 C5 -14.4(4) . . . . ?
Al1 N2 C4 C5 170.2(2) . . . . ?
C2 C3 C4 N2 -7.8(5) . . . . ?
C2 C3 C4 C5 170.7(3) . . . . ?
C4 N2 C6 C11 -78.3(4) . . . . ?
Al1 N2 C6 C11 97.2(3) . . . . ?
C4 N2 C6 C7 100.9(4) . . . . ?
Al1 N2 C6 C7 -83.5(3) . . . . ?
C11 C6 C7 C8 0.6(5) . . . . ?
N2 C6 C7 C8 -178.6(3) . . . . ?
C11 C6 C7 C12 -180.0(3) . . . . ?
N2 C6 C7 C12 0.8(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C12 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C6 0.3(6) . . . . ?
C9 C10 C11 C16 -179.4(4) . . . . ?
C7 C6 C11 C10 -1.0(5) . . . . ?
N2 C6 C11 C10 178.2(3) . . . . ?
C7 C6 C11 C16 178.7(3) . . . . ?
N2 C6 C11 C16 -2.1(5) . . . . ?
C8 C7 C12 C14 -57.4(5) . . . . ?
C6 C7 C12 C14 123.2(5) . . . . ?
C8 C7 C12 C13 65.1(6) . . . . ?
C6 C7 C12 C13 -114.3(5) . . . . ?
C10 C11 C16 C18 68.4(4) . . . . ?
C6 C11 C16 C18 -111.3(4) . . . . ?
C10 C11 C16 C17 -56.1(5) . . . . ?
C6 C11 C16 C17 124.2(4) . . . . ?
C2 N1 C19 C20 100.5(3) . . . . ?
Al1 N1 C19 C20 -83.8(3) . . . . ?
C2 N1 C19 C24 -79.4(4) . . . . ?
Al1 N1 C19 C24 96.2(3) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
N1 C19 C20 C21 -179.8(3) . . . . ?
C24 C19 C20 C25 178.5(3) . . . . ?
N1 C19 C20 C25 -1.5(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C25 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C22 C23 C24 C28 178.4(4) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
N1 C19 C24 C23 -179.4(3) . . . . ?
C20 C19 C24 C28 -178.7(3) . . . . ?
N1 C19 C24 C28 1.3(5) . . . . ?
C21 C20 C25 C27 -41.7(5) . . . . ?
C19 C20 C25 C27 140.0(4) . . . . ?
C21 C20 C25 C26 82.6(5) . . . . ?
C19 C20 C25 C26 -95.7(4) . . . . ?
C23 C24 C28 C30 63.2(5) . . . . ?
C19 C24 C28 C30 -117.5(4) . . . . ?
C23 C24 C28 C29 -58.8(5) . . . . ?
C19 C24 C28 C29 120.5(4) . . . . ?
C45 N4 C32 C33 -167.5(4) . . . . ?
Zn1 N4 C32 C33 8.6(5) . . . . ?
C45 N4 C32 C31 10.0(5) . . . . ?
Zn1 N4 C32 C31 -173.9(3) . . . . ?
N4 C32 C33 C34 5.1(7) . . . . ?
C31 C32 C33 C34 -172.5(4) . . . . ?
C36 N3 C34 C33 177.4(3) . . . . ?
Zn1 N3 C34 C33 2.4(5) . . . . ?
C36 N3 C34 C35 -1.2(5) . . . . ?
Zn1 N3 C34 C35 -176.2(3) . . . . ?
C32 C33 C34 N3 -11.6(7) . . . . ?
C32 C33 C34 C35 167.1(4) . . . . ?
C34 N3 C36 C37 -102.6(4) . . . . ?
Zn1 N3 C36 C37 72.3(4) . . . . ?
C34 N3 C36 C41 79.2(4) . . . . ?
Zn1 N3 C36 C41 -105.8(3) . . . . ?
C41 C36 C37 C38 -4.2(5) . . . . ?
N3 C36 C37 C38 177.7(3) . . . . ?
C41 C36 C37 C42 175.4(4) . . . . ?
N3 C36 C37 C42 -2.8(5) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C42 C37 C38 C39 -178.5(4) . . . . ?
C37 C38 C39 C40 1.3(7) . . . . ?
C37 C38 C39 C43 180.0(5) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C43 C39 C40 C41 -179.0(5) . . . . ?
C39 C40 C41 C36 -2.7(7) . . . . ?
C39 C40 C41 C44 177.2(5) . . . . ?
C37 C36 C41 C40 5.0(5) . . . . ?
N3 C36 C41 C40 -176.9(3) . . . . ?
C37 C36 C41 C44 -174.8(4) . . . . ?
N3 C36 C41 C44 3.3(6) . . . . ?
C32 N4 C45 C50 -96.6(4) . . . . ?
Zn1 N4 C45 C50 87.3(4) . . . . ?
C32 N4 C45 C46 85.1(4) . . . . ?
Zn1 N4 C45 C46 -91.0(4) . . . . ?
C50 C45 C46 C47 1.3(6) . . . . ?
N4 C45 C46 C47 179.6(4) . . . . ?
C50 C45 C46 C51 -176.3(4) . . . . ?
N4 C45 C46 C51 2.0(6) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C51 C46 C47 C48 178.2(5) . . . . ?
C46 C47 C48 C49 -1.5(8) . . . . ?
C46 C47 C48 C52 -179.2(5) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C52 C48 C49 C50 178.2(5) . . . . ?
C46 C45 C50 C49 -2.3(5) . . . . ?
N4 C45 C50 C49 179.4(3) . . . . ?
C46 C45 C50 C53 177.8(4) . . . . ?
N4 C45 C50 C53 -0.5(5) . . . . ?
C48 C49 C50 C45 1.4(6) . . . . ?
C48 C49 C50 C53 -178.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.050


data_mesznoh
_database_code_depnum_ccdc_archive 'CCDC 804558'
#TrackingRef '- 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H60 N4 O2 Zn2'
_chemical_formula_weight         831.72

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                   8.4102(2)
_cell_length_b                   10.1431(3)
_cell_length_c                   13.5329(3)
_cell_angle_alpha                69.2140(10)
_cell_angle_beta                 82.6750(10)
_cell_angle_gamma                80.1370(10)
_cell_volume                     1060.55(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    8618
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
BRUKER AXS SMART APEX 2 Vers. 3.0-2009
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph graphite'
_diffrn_measurement_device_type  
;
Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
Data collection strategy APEX 2/COSMO
;
_diffrn_reflns_number            14027
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4555
_reflns_number_gt                4167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Treatment of hydrogen atoms
Riding model on idealized geometries
with the 1.2 fold isotropic displacement
parameters of the equivalent Uij of the
corresponding carbon atom.
The methyl groups are idealized with
tetrahedral angles in a combined
rotating and rigid group refinement
with the 1.5 fold isotropic displacement
parameters of the equivalent Uij of the
corresponding carbon atom.
Hydrogen atom position H(1) taken from
a Fourier-map and also refined as riding
group with the 1.5 fold isotropic
displacement parameters of the
equivalent Uij of the corresponding
oxygen atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.4985P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4555
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40708(2) 0.618214(16) 0.527899(13) 0.01383(6) Uani 1 1 d . . .
N1 N 0.32792(15) 0.65775(13) 0.65864(10) 0.0155(3) Uani 1 1 d . . .
N2 N 0.33502(15) 0.80620(13) 0.42516(10) 0.0151(3) Uani 1 1 d . . .
O1 O 0.36146(13) 0.45756(11) 0.49239(9) 0.0169(2) Uani 1 1 d . . .
H1 H 0.2856 0.4659 0.4520 0.025 Uiso 1 1 d R . .
C1 C 0.29040(18) 0.79269(16) 0.65453(12) 0.0170(3) Uani 1 1 d . . .
C2 C 0.29430(19) 0.91169(16) 0.56151(13) 0.0186(3) Uani 1 1 d . . .
H2 H 0.2907 1.0002 0.5717 0.022 Uiso 1 1 d R . .
C3 C 0.30292(19) 0.91876(15) 0.45578(13) 0.0175(3) Uani 1 1 d . . .
C4 C 0.2358(2) 0.82275(17) 0.75616(13) 0.0261(4) Uani 1 1 d . . .
H4A H 0.1431 0.7727 0.7911 0.039 Uiso 1 1 d R . .
H4B H 0.2041 0.9254 0.7400 0.039 Uiso 1 1 d R . .
H4C H 0.3246 0.7897 0.8033 0.039 Uiso 1 1 d R . .
C5 C 0.2661(2) 1.06533(16) 0.37415(14) 0.0269(4) Uani 1 1 d . . .
H5A H 0.3436 1.0750 0.3122 0.040 Uiso 1 1 d R . .
H5B H 0.2751 1.1378 0.4048 0.040 Uiso 1 1 d R . .
H5C H 0.1561 1.0781 0.3525 0.040 Uiso 1 1 d R . .
C6 C 0.29880(18) 0.54966(15) 0.75966(12) 0.0158(3) Uani 1 1 d . . .
C7 C 0.14813(19) 0.50008(16) 0.78454(13) 0.0189(3) Uani 1 1 d . . .
C8 C 0.1160(2) 0.40461(17) 0.88583(13) 0.0219(3) Uani 1 1 d . . .
H8 H 0.0134 0.3718 0.9037 0.026 Uiso 1 1 d R . .
C9 C 0.2296(2) 0.35606(16) 0.96148(13) 0.0214(3) Uani 1 1 d . . .
C10 C 0.3804(2) 0.40256(17) 0.93258(13) 0.0216(3) Uani 1 1 d . . .
H10 H 0.4601 0.3688 0.9829 0.026 Uiso 1 1 d R . .
C11 C 0.41819(19) 0.49712(16) 0.83201(13) 0.0191(3) Uani 1 1 d . . .
C12 C 0.0237(2) 0.5505(2) 0.70389(15) 0.0288(4) Uani 1 1 d . . .
H12A H -0.0723 0.5030 0.7339 0.043 Uiso 1 1 d R . .
H12B H 0.0687 0.5278 0.6405 0.043 Uiso 1 1 d R . .
H12C H -0.0065 0.6537 0.6848 0.043 Uiso 1 1 d R . .
C13 C 0.1913(2) 0.25527(19) 1.07179(14) 0.0310(4) Uani 1 1 d . . .
H13A H 0.2917 0.1999 1.1022 0.047 Uiso 1 1 d R . .
H13B H 0.1196 0.1906 1.0683 0.047 Uiso 1 1 d R . .
H13C H 0.1375 0.3101 1.1164 0.047 Uiso 1 1 d R . .
C14 C 0.5856(2) 0.5390(2) 0.80222(14) 0.0287(4) Uani 1 1 d . . .
H14A H 0.6485 0.5010 0.8649 0.043 Uiso 1 1 d R . .
H14B H 0.5782 0.6430 0.7746 0.043 Uiso 1 1 d R . .
H14C H 0.6391 0.5004 0.7477 0.043 Uiso 1 1 d R . .
C15 C 0.30747(19) 0.82199(15) 0.31903(12) 0.0162(3) Uani 1 1 d . . .
C16 C 0.43580(19) 0.83862(15) 0.24082(12) 0.0186(3) Uani 1 1 d . . .
C17 C 0.4031(2) 0.85765(16) 0.13817(13) 0.0217(3) Uani 1 1 d . . .
H17 H 0.4886 0.8728 0.0839 0.026 Uiso 1 1 d R . .
C18 C 0.2492(2) 0.85523(17) 0.11226(13) 0.0248(4) Uani 1 1 d . . .
C19 C 0.1257(2) 0.83200(17) 0.19253(13) 0.0235(3) Uani 1 1 d . . .
H19 H 0.0205 0.8278 0.1763 0.028 Uiso 1 1 d R . .
C20 C 0.15234(19) 0.81450(16) 0.29629(13) 0.0193(3) Uani 1 1 d . . .
C21 C 0.6046(2) 0.83471(18) 0.26817(14) 0.0249(4) Uani 1 1 d . . .
H21A H 0.6792 0.8447 0.2049 0.037 Uiso 1 1 d R . .
H21B H 0.6369 0.7437 0.3234 0.037 Uiso 1 1 d R . .
H21C H 0.6078 0.9130 0.2940 0.037 Uiso 1 1 d R . .
C22 C 0.2195(3) 0.8731(2) 0.00065(15) 0.0383(5) Uani 1 1 d . . .
H22A H 0.2098 0.7803 -0.0035 0.057 Uiso 1 1 d R . .
H22B H 0.3102 0.9126 -0.0476 0.057 Uiso 1 1 d R . .
H22C H 0.1192 0.9379 -0.0197 0.057 Uiso 1 1 d R . .
C23 C 0.0179(2) 0.7868(2) 0.38315(14) 0.0279(4) Uani 1 1 d . . .
H23A H -0.0798 0.7782 0.3546 0.042 Uiso 1 1 d R . .
H23B H -0.0044 0.8660 0.4105 0.042 Uiso 1 1 d R . .
H23C H 0.0504 0.6983 0.4406 0.042 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01550(10) 0.01306(9) 0.01262(10) -0.00529(6) -0.00078(6) 0.00067(6)
N1 0.0171(6) 0.0158(6) 0.0133(6) -0.0054(5) 0.0009(5) -0.0022(5)
N2 0.0172(6) 0.0152(6) 0.0124(6) -0.0047(5) -0.0026(5) 0.0005(5)
O1 0.0150(5) 0.0180(5) 0.0204(6) -0.0101(4) -0.0020(4) -0.0009(4)
C1 0.0164(7) 0.0200(7) 0.0170(8) -0.0093(6) 0.0007(6) -0.0036(6)
C2 0.0237(8) 0.0151(7) 0.0192(8) -0.0091(6) -0.0012(6) -0.0013(6)
C3 0.0178(7) 0.0149(7) 0.0187(8) -0.0048(6) -0.0026(6) -0.0001(5)
C4 0.0405(10) 0.0204(8) 0.0191(8) -0.0107(6) 0.0060(7) -0.0063(7)
C5 0.0426(11) 0.0152(7) 0.0202(8) -0.0046(6) -0.0059(7) 0.0027(7)
C6 0.0185(7) 0.0161(7) 0.0137(7) -0.0073(6) 0.0024(6) -0.0022(5)
C7 0.0181(7) 0.0191(7) 0.0201(8) -0.0086(6) 0.0013(6) -0.0017(6)
C8 0.0204(8) 0.0218(7) 0.0236(9) -0.0081(6) 0.0061(6) -0.0076(6)
C9 0.0278(9) 0.0175(7) 0.0176(8) -0.0059(6) 0.0043(6) -0.0044(6)
C10 0.0237(8) 0.0238(8) 0.0162(8) -0.0063(6) -0.0018(6) -0.0009(6)
C11 0.0195(8) 0.0218(7) 0.0169(8) -0.0077(6) 0.0006(6) -0.0040(6)
C12 0.0194(8) 0.0349(9) 0.0290(9) -0.0050(7) -0.0044(7) -0.0068(7)
C13 0.0400(11) 0.0277(9) 0.0208(9) -0.0027(7) 0.0061(8) -0.0105(8)
C14 0.0202(8) 0.0434(10) 0.0200(9) -0.0049(7) -0.0007(7) -0.0108(7)
C15 0.0216(8) 0.0126(6) 0.0137(7) -0.0046(5) -0.0037(6) 0.0015(5)
C16 0.0226(8) 0.0151(7) 0.0172(8) -0.0046(6) -0.0014(6) -0.0026(6)
C17 0.0296(9) 0.0198(7) 0.0143(8) -0.0048(6) 0.0008(6) -0.0036(6)
C18 0.0357(10) 0.0221(8) 0.0170(8) -0.0067(6) -0.0076(7) -0.0012(7)
C19 0.0247(8) 0.0241(8) 0.0226(8) -0.0081(6) -0.0095(7) 0.0007(6)
C20 0.0198(8) 0.0190(7) 0.0188(8) -0.0073(6) -0.0042(6) 0.0019(6)
C21 0.0223(8) 0.0304(8) 0.0214(8) -0.0066(7) 0.0009(7) -0.0088(7)
C22 0.0479(12) 0.0496(12) 0.0191(9) -0.0106(8) -0.0104(8) -0.0072(9)
C23 0.0168(8) 0.0409(10) 0.0260(9) -0.0128(8) -0.0032(7) 0.0005(7)

_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 N1 1.9612(13) . ?
Zn1 O1 1.9623(10) . ?
Zn1 N2 1.9681(12) . ?
Zn1 O1 1.9890(11) 2_666 ?
Zn1 Zn1 2.9094(3) 2_666 ?
N1 C1 1.3336(19) . ?
N1 C6 1.4400(18) . ?
N2 C3 1.323(2) . ?
N2 C15 1.4320(19) . ?
O1 Zn1 1.9890(10) 2_666 ?
C1 C2 1.403(2) . ?
C1 C4 1.511(2) . ?
C2 C3 1.400(2) . ?
C3 C5 1.513(2) . ?
C6 C11 1.396(2) . ?
C6 C7 1.400(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.503(2) . ?
C8 C9 1.391(2) . ?
C9 C10 1.389(2) . ?
C9 C13 1.511(2) . ?
C10 C11 1.393(2) . ?
C11 C14 1.505(2) . ?
C15 C20 1.398(2) . ?
C15 C16 1.399(2) . ?
C16 C17 1.390(2) . ?
C16 C21 1.503(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.389(2) . ?
C18 C22 1.504(2) . ?
C19 C20 1.394(2) . ?
C20 C23 1.508(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O1 125.34(5) . . ?
N1 Zn1 N2 98.50(5) . . ?
O1 Zn1 N2 114.13(5) . . ?
N1 Zn1 O1 119.62(5) . 2_666 ?
O1 Zn1 O1 85.17(4) . 2_666 ?
N2 Zn1 O1 115.39(5) . 2_666 ?
N1 Zn1 Zn1 136.72(4) . 2_666 ?
O1 Zn1 Zn1 42.94(3) . 2_666 ?
N2 Zn1 Zn1 124.67(4) . 2_666 ?
O1 Zn1 Zn1 42.23(3) 2_666 2_666 ?
C1 N1 C6 116.78(13) . . ?
C1 N1 Zn1 118.99(10) . . ?
C6 N1 Zn1 124.15(10) . . ?
C3 N2 C15 119.18(12) . . ?
C3 N2 Zn1 119.71(10) . . ?
C15 N2 Zn1 121.00(9) . . ?
Zn1 O1 Zn1 94.83(4) . 2_666 ?
N1 C1 C2 124.87(14) . . ?
N1 C1 C4 118.82(14) . . ?
C2 C1 C4 116.30(13) . . ?
C3 C2 C1 129.27(14) . . ?
N2 C3 C2 124.01(14) . . ?
N2 C3 C5 119.52(14) . . ?
C2 C3 C5 116.42(14) . . ?
C11 C6 C7 120.74(14) . . ?
C11 C6 N1 120.35(13) . . ?
C7 C6 N1 118.90(14) . . ?
C8 C7 C6 118.48(15) . . ?
C8 C7 C12 121.04(15) . . ?
C6 C7 C12 120.48(14) . . ?
C9 C8 C7 122.00(15) . . ?
C10 C9 C8 117.97(15) . . ?
C10 C9 C13 120.74(16) . . ?
C8 C9 C13 121.29(15) . . ?
C9 C10 C11 121.98(16) . . ?
C10 C11 C6 118.65(14) . . ?
C10 C11 C14 120.23(15) . . ?
C6 C11 C14 121.12(14) . . ?
C20 C15 C16 120.84(14) . . ?
C20 C15 N2 118.93(14) . . ?
C16 C15 N2 120.18(14) . . ?
C17 C16 C15 118.36(15) . . ?
C17 C16 C21 121.25(15) . . ?
C15 C16 C21 120.39(14) . . ?
C18 C17 C16 122.11(15) . . ?
C19 C18 C17 118.21(15) . . ?
C19 C18 C22 121.29(17) . . ?
C17 C18 C22 120.48(17) . . ?
C18 C19 C20 121.69(16) . . ?
C19 C20 C15 118.65(15) . . ?
C19 C20 C23 121.18(15) . . ?
C15 C20 C23 120.17(15) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.054