# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_name        'Jeremy K. M. Sanders'
_publ_contact_author_address     
;University of Cambridge, Department of Chemistry Lensfield Road,
Cambridge, Cambridgeshire,
CB2 1EW,
UK.
;
_publ_contact_author_email       jkms@cam.ac.uk
_publ_contact_author_phone       '+44 1223 336411'
_publ_contact_author_fax         '+44 1223 336017'
loop_
_publ_author_name
_publ_author_address
J.K.M.Sanders
;University of Cambridge, Department of Chemistry Lensfield Road,
Cambridge, Cambridgeshire,
CB2 1EW,
UK.
;
G.J.E.Davidson
;University of Cambridge, Department of Chemistry Lensfield Road,
Cambridge, Cambridgeshire,
CB2 1EW,
UK.
;
L.H.Tong
;University of Cambridge, Department of Chemistry Lensfield Road,
Cambridge, Cambridgeshire,
CB2 1EW,
UK.
;
_publ_requested_category         FM

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 604449'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'COMPLEX 3'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H45 Al N4 O4'
_chemical_formula_weight         852.93

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   13.326(2)
_cell_length_b                   16.495(3)
_cell_length_c                   21.114(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.394(2)
_cell_angle_gamma                90.00
_cell_volume                     4404.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30446
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      22.69

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2001)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.68140
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Station 9.8 SRS'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'thin slice w\scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30446
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         22.69
_reflns_number_total             6652
_reflns_number_gt                4236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS control software'
_computing_cell_refinement       'SAINT (Bruker AXS, 2005)'
_computing_data_reduction        'SAINT (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELX-XP (Sheldrick, 1999)'
_computing_publication_material  'SHELX-XCIF (Sheldrick, 1999)'

_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.
;

_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^)+(0.0583P)^2^+1.1940P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6652
_refine_ls_number_parameters     584
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.88368(7) 0.11138(6) 0.67769(4) 0.0268(2) Uani 1 1 d . C .
O1 O 0.88133(16) 0.00009(12) 0.66720(9) 0.0301(5) Uani 1 1 d . . .
O2 O 0.88766(19) 0.23186(13) 0.68962(11) 0.0342(6) Uani 1 1 d . . .
H1S H 0.829(3) 0.258(3) 0.691(2) 0.081(15) Uiso 1 1 d . . .
N1 N 0.89956(19) 0.10032(15) 0.77514(12) 0.0275(6) Uani 1 1 d . . .
N2 N 1.0413(2) 0.11225(15) 0.69985(12) 0.0298(6) Uani 1 1 d . . .
N3 N 0.86937(19) 0.12768(14) 0.58081(12) 0.0283(6) Uani 1 1 d . . .
N4 N 0.72740(19) 0.12273(14) 0.65651(12) 0.0267(6) Uani 1 1 d . . .
C1 C 0.8203(2) 0.09991(19) 0.80363(15) 0.0298(7) Uani 1 1 d . C .
C2 C 0.8628(3) 0.08067(19) 0.87326(15) 0.0343(8) Uani 1 1 d . . .
H2 H 0.8243 0.0767 0.9041 0.041 Uiso 1 1 calc R C .
C3 C 0.9673(3) 0.06935(19) 0.88679(15) 0.0335(8) Uani 1 1 d . C .
H3 H 1.0163 0.0551 0.9288 0.040 Uiso 1 1 calc R . .
C4 C 0.9907(2) 0.08281(18) 0.82590(15) 0.0299(8) Uani 1 1 d . C .
O5 O 0.82614(18) -0.07919(14) 0.73490(11) 0.0430(6) Uani 1 1 d . . .
C5 C 1.0919(2) 0.08045(19) 0.81976(15) 0.0312(8) Uani 1 1 d . . .
C6 C 1.1145(2) 0.09497(19) 0.76103(15) 0.0305(8) Uani 1 1 d . C .
C7 C 1.2181(2) 0.0919(2) 0.75488(16) 0.0362(8) Uani 1 1 d . . .
H7 H 1.2819 0.0815 0.7899 0.043 Uiso 1 1 calc R C .
C8 C 1.2090(3) 0.1063(2) 0.69054(16) 0.0367(8) Uani 1 1 d . C .
H8 H 1.2648 0.1076 0.6716 0.044 Uiso 1 1 calc R . .
C9 C 1.0989(2) 0.11920(19) 0.65610(15) 0.0300(8) Uani 1 1 d . C .
C10 C 1.0577(2) 0.13304(18) 0.58743(15) 0.0292(7) Uani 1 1 d . . .
C11 C 0.9495(2) 0.13560(18) 0.55267(15) 0.0294(7) Uani 1 1 d . C .
C12 C 0.9048(3) 0.1469(2) 0.48175(15) 0.0338(8) Uani 1 1 d . . .
H12 H 0.9428 0.1547 0.4510 0.041 Uiso 1 1 calc R C .
C13 C 0.7993(3) 0.14454(19) 0.46719(15) 0.0329(8) Uani 1 1 d . C .
H13 H 0.7488 0.1490 0.4240 0.039 Uiso 1 1 calc R . .
C14 C 0.7763(2) 0.13402(18) 0.52864(15) 0.0281(7) Uani 1 1 d . C .
C15 C 0.6745(2) 0.13401(18) 0.53371(15) 0.0287(7) Uani 1 1 d . . .
C16 C 0.6535(2) 0.13106(18) 0.59435(14) 0.0269(7) Uani 1 1 d . C .
C17 C 0.5500(3) 0.13842(19) 0.60081(15) 0.0320(8) Uani 1 1 d . . .
H17 H 0.4856 0.1446 0.5654 0.038 Uiso 1 1 calc R C .
C18 C 0.5611(2) 0.13493(19) 0.66617(15) 0.0319(8) Uani 1 1 d . C .
H18 H 0.5060 0.1388 0.6857 0.038 Uiso 1 1 calc R . .
C19 C 0.6712(2) 0.12428(18) 0.70093(14) 0.0282(7) Uani 1 1 d . C .
C20 C 0.7138(2) 0.11424(18) 0.77007(15) 0.0302(8) Uani 1 1 d . . .
C21 C 0.6397(3) 0.1182(2) 0.81025(16) 0.0407(9) Uani 1 1 d . B .
C22 C 0.6404(3) 0.1854(3) 0.84970(17) 0.0573(11) Uani 1 1 d . . .
H22 H 0.6901 0.2275 0.8522 0.069 Uiso 1 1 calc R C .
C23 C 0.5698(4) 0.1922(4) 0.8856(2) 0.0797(16) Uani 1 1 d D B .
H23 H 0.5747 0.2394 0.9122 0.096 Uiso 1 1 calc R A 3
C24 C 0.5048(8) 0.1449(7) 0.8860(4) 0.0471(16) Uiso 0.530(16) 1 d PD B 3
H24 H 0.4561 0.1555 0.9095 0.057 Uiso 0.530(16) 1 calc PR B 3
C24A C 0.4962(8) 0.1134(8) 0.8800(5) 0.0471(16) Uiso 0.470(16) 1 d PD B 4
H24A H 0.4494 0.1104 0.9058 0.057 Uiso 0.470(16) 1 calc PR B 4
C25 C 0.4996(3) 0.0618(4) 0.8458(2) 0.0792(17) Uani 1 1 d D . .
H25 H 0.4524 0.0192 0.8474 0.095 Uiso 1 1 calc R B 3
C26 C 0.5694(3) 0.0560(3) 0.80819(19) 0.0551(11) Uani 1 1 d . B .
H26 H 0.5682 0.0095 0.7814 0.066 Uiso 1 1 calc R . .
C27 C 1.1822(2) 0.0635(2) 0.88180(16) 0.0360(8) Uani 1 1 d . C .
C28 C 1.2353(3) 0.1271(2) 0.92043(16) 0.0435(9) Uani 1 1 d . . .
H28 H 1.2158 0.1812 0.9065 0.052 Uiso 1 1 calc R C .
C29 C 1.3168(3) 0.1133(3) 0.97932(18) 0.0532(11) Uani 1 1 d . C .
H29 H 1.3519 0.1576 1.0059 0.064 Uiso 1 1 calc R . .
C30 C 1.3461(3) 0.0358(3) 0.9988(2) 0.0657(13) Uani 1 1 d . . .
H30 H 1.4019 0.0261 1.0391 0.079 Uiso 1 1 calc R C .
C31 C 1.2955(4) -0.0282(3) 0.9608(2) 0.0828(16) Uani 1 1 d . C .
H31 H 1.3166 -0.0821 0.9744 0.099 Uiso 1 1 calc R . .
C32 C 1.2132(3) -0.0141(3) 0.9022(2) 0.0667(13) Uani 1 1 d . . .
H32 H 1.1781 -0.0587 0.8761 0.080 Uiso 1 1 calc R C .
C33 C 1.1343(2) 0.14584(19) 0.54985(15) 0.0314(8) Uani 1 1 d . C .
C34 C 1.1958(3) 0.2161(2) 0.56149(16) 0.0383(9) Uani 1 1 d . . .
H34 H 1.1869 0.2555 0.5921 0.046 Uiso 1 1 calc R C .
C35 C 1.2694(3) 0.2289(2) 0.52907(18) 0.0485(10) Uani 1 1 d . C .
H35 H 1.3109 0.2769 0.5374 0.058 Uiso 1 1 calc R . .
C36 C 1.2830(3) 0.1719(3) 0.48442(17) 0.0470(10) Uani 1 1 d . . .
H36 H 1.3337 0.1807 0.4621 0.056 Uiso 1 1 calc R C .
C37 C 1.2230(3) 0.1028(2) 0.47258(17) 0.0465(10) Uani 1 1 d . C .
H37 H 1.2323 0.0637 0.4419 0.056 Uiso 1 1 calc R . .
C38 C 1.1490(3) 0.0894(2) 0.50498(16) 0.0409(9) Uani 1 1 d . . .
H38 H 1.1080 0.0412 0.4964 0.049 Uiso 1 1 calc R C .
C39 C 0.5830(2) 0.13893(19) 0.47101(14) 0.0270(7) Uani 1 1 d . C .
C40 C 0.5302(3) 0.0694(2) 0.44180(17) 0.0453(10) Uani 1 1 d . . .
H40 H 0.5537 0.0180 0.4613 0.054 Uiso 1 1 calc R C .
C41 C 0.4432(3) 0.0737(2) 0.38427(17) 0.0477(10) Uani 1 1 d . C .
H41 H 0.4066 0.0256 0.3656 0.057 Uiso 1 1 calc R . .
C42 C 0.4102(3) 0.1467(2) 0.35457(16) 0.0369(8) Uani 1 1 d . . .
H42 H 0.3512 0.1495 0.3150 0.044 Uiso 1 1 calc R C .
C43 C 0.4631(3) 0.2161(2) 0.38242(16) 0.0382(9) Uani 1 1 d . C .
H43 H 0.4411 0.2671 0.3617 0.046 Uiso 1 1 calc R . .
C44 C 0.5482(3) 0.2121(2) 0.44041(15) 0.0347(8) Uani 1 1 d . . .
H44 H 0.5833 0.2606 0.4595 0.042 Uiso 1 1 calc R C .
C45 C 0.8916(3) -0.0604(2) 0.70677(16) 0.0340(8) Uani 1 1 d . . .
C46 C 0.9905(3) -0.1098(2) 0.71859(16) 0.0352(8) Uani 1 1 d . . .
C47 C 1.0118(3) -0.1748(2) 0.76291(17) 0.0437(9) Uani 1 1 d . . .
H47 H 0.9616 -0.1902 0.7841 0.052 Uiso 1 1 calc R . .
C48 C 1.1059(3) -0.2168(2) 0.7760(2) 0.0564(11) Uani 1 1 d . . .
H48 H 1.1203 -0.2607 0.8067 0.068 Uiso 1 1 calc R . .
C49 C 1.1792(3) -0.1956(2) 0.7450(2) 0.0569(11) Uani 1 1 d . . .
H49 H 1.2435 -0.2250 0.7541 0.068 Uiso 1 1 calc R . .
C50 C 1.1584(3) -0.1318(2) 0.7007(2) 0.0551(11) Uani 1 1 d . . .
H50 H 1.2088 -0.1167 0.6795 0.066 Uiso 1 1 calc R . .
C51 C 1.0639(3) -0.0894(2) 0.68704(17) 0.0434(9) Uani 1 1 d . . .
H51 H 1.0494 -0.0460 0.6558 0.052 Uiso 1 1 calc R . .
C52 C 0.9788(5) 0.2874(4) 0.7122(3) 0.0454(14) Uiso 0.619(5) 1 d P C 1
H52A H 1.0419 0.2560 0.7378 0.054 Uiso 0.619(5) 1 calc PR C 1
H52B H 0.9644 0.3280 0.7428 0.054 Uiso 0.619(5) 1 calc PR C 1
C53 C 1.0029(6) 0.3309(5) 0.6564(4) 0.0727(18) Uiso 0.619(5) 1 d P C 1
H53A H 1.0626 0.3679 0.6749 0.109 Uiso 0.619(5) 1 calc PR C 1
H53B H 0.9408 0.3619 0.6307 0.109 Uiso 0.619(5) 1 calc PR C 1
H53C H 1.0212 0.2913 0.6272 0.109 Uiso 0.619(5) 1 calc PR C 1
C52A C 0.9506(8) 0.2908(6) 0.6723(6) 0.0454(14) Uiso 0.381(5) 1 d P C 2
H52C H 0.9057 0.3380 0.6528 0.054 Uiso 0.381(5) 1 calc PR C 2
H52D H 0.9776 0.2681 0.6374 0.054 Uiso 0.381(5) 1 calc PR C 2
C53A C 1.0462(10) 0.3206(8) 0.7315(6) 0.0727(18) Uiso 0.381(5) 1 d P C 2
H53D H 1.1005 0.3430 0.7141 0.109 Uiso 0.381(5) 1 calc PR C 2
H53E H 1.0759 0.2750 0.7612 0.109 Uiso 0.381(5) 1 calc PR C 2
H53F H 1.0225 0.3626 0.7563 0.109 Uiso 0.381(5) 1 calc PR C 2
O11 O 0.7210(2) 0.32286(15) 0.67575(12) 0.0476(7) Uani 1 1 d . . .
H11S H 0.697(4) 0.351(3) 0.705(3) 0.12(2) Uiso 1 1 d . . .
C54 C 0.6827(3) 0.3587(2) 0.61120(19) 0.0559(11) Uani 1 1 d . . .
H54A H 0.7086 0.3269 0.5797 0.067 Uiso 1 1 calc R . .
H54B H 0.7115 0.4143 0.6132 0.067 Uiso 1 1 calc R . .
C55 C 0.5644(4) 0.3624(3) 0.5854(2) 0.0690(13) Uani 1 1 d . . .
H55A H 0.5354 0.3075 0.5836 0.104 Uiso 1 1 calc R . .
H55B H 0.5419 0.3860 0.5406 0.104 Uiso 1 1 calc R . .
H55C H 0.5385 0.3960 0.6153 0.104 Uiso 1 1 calc 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
Al1 0.0251(5) 0.0291(5) 0.0234(5) 0.0010(4) 0.0038(4) 0.0000(4)
O1 0.0367(13) 0.0254(12) 0.0246(11) 0.0025(10) 0.0049(10) 0.0006(10)
O2 0.0323(14) 0.0299(13) 0.0380(14) -0.0033(10) 0.0076(11) -0.0031(11)
N1 0.0243(15) 0.0304(15) 0.0257(14) -0.0009(12) 0.0047(12) 0.0001(12)
N2 0.0277(15) 0.0321(15) 0.0265(14) -0.0005(12) 0.0041(13) -0.0018(12)
N3 0.0253(15) 0.0304(15) 0.0255(14) 0.0032(12) 0.0024(13) 0.0003(12)
N4 0.0238(14) 0.0292(15) 0.0239(14) 0.0011(11) 0.0030(12) 0.0007(12)
C1 0.0304(19) 0.0313(18) 0.0263(17) -0.0008(14) 0.0069(15) -0.0009(15)
C2 0.036(2) 0.040(2) 0.0250(17) 0.0002(15) 0.0073(16) -0.0022(16)
C3 0.034(2) 0.038(2) 0.0227(17) 0.0016(14) 0.0019(15) 0.0010(16)
C4 0.030(2) 0.0286(18) 0.0252(17) -0.0021(14) 0.0008(15) -0.0008(15)
O5 0.0372(14) 0.0478(15) 0.0450(14) 0.0052(12) 0.0146(12) -0.0060(12)
C5 0.0254(19) 0.0339(19) 0.0282(18) 0.0015(15) -0.0004(15) 0.0010(15)
C6 0.0231(18) 0.0340(19) 0.0279(18) 0.0013(14) -0.0012(15) -0.0037(15)
C7 0.0219(18) 0.046(2) 0.0335(19) 0.0028(16) -0.0017(16) -0.0026(16)
C8 0.0240(18) 0.047(2) 0.036(2) 0.0005(16) 0.0064(16) -0.0012(16)
C9 0.0244(18) 0.0308(19) 0.0337(19) -0.0008(14) 0.0077(15) -0.0019(14)
C10 0.0285(19) 0.0290(18) 0.0300(18) -0.0019(14) 0.0093(15) -0.0019(15)
C11 0.0295(19) 0.0308(18) 0.0284(17) -0.0001(14) 0.0102(15) -0.0010(15)
C12 0.031(2) 0.041(2) 0.0309(18) 0.0012(15) 0.0116(16) -0.0013(16)
C13 0.032(2) 0.039(2) 0.0252(17) 0.0020(15) 0.0058(15) 0.0021(16)
C14 0.0272(19) 0.0266(18) 0.0260(17) 0.0028(14) 0.0020(15) -0.0003(14)
C15 0.0273(19) 0.0275(18) 0.0269(17) -0.0002(14) 0.0024(15) 0.0013(14)
C16 0.0253(18) 0.0273(18) 0.0245(17) 0.0007(14) 0.0029(15) 0.0009(14)
C17 0.0265(19) 0.0345(19) 0.0303(18) 0.0006(15) 0.0024(15) 0.0041(15)
C18 0.0268(19) 0.0369(19) 0.0322(18) 0.0019(15) 0.0097(15) 0.0054(15)
C19 0.0285(19) 0.0298(18) 0.0253(17) 0.0016(14) 0.0069(15) 0.0035(15)
C20 0.0309(19) 0.0315(18) 0.0287(18) -0.0034(14) 0.0100(16) -0.0019(15)
C21 0.026(2) 0.066(3) 0.0267(19) 0.0108(18) 0.0032(16) 0.0063(18)
C22 0.036(2) 0.103(3) 0.033(2) -0.013(2) 0.0107(18) 0.013(2)
C23 0.054(3) 0.141(5) 0.039(2) -0.007(3) 0.008(2) 0.030(3)
C25 0.030(2) 0.124(5) 0.077(3) 0.064(3) 0.007(2) 0.008(3)
C26 0.032(2) 0.080(3) 0.051(2) 0.026(2) 0.011(2) 0.004(2)
C27 0.0249(19) 0.051(2) 0.0285(18) 0.0070(17) 0.0028(15) -0.0008(17)
C28 0.035(2) 0.060(3) 0.0305(19) 0.0016(18) 0.0032(17) 0.0031(19)
C29 0.032(2) 0.086(3) 0.035(2) -0.004(2) 0.0021(18) -0.008(2)
C30 0.035(2) 0.106(4) 0.042(2) 0.026(3) -0.008(2) 0.001(3)
C31 0.062(3) 0.076(3) 0.083(3) 0.039(3) -0.016(3) 0.000(3)
C32 0.056(3) 0.055(3) 0.065(3) 0.021(2) -0.015(2) 0.000(2)
C33 0.0273(19) 0.038(2) 0.0264(17) 0.0009(15) 0.0057(15) -0.0011(16)
C34 0.037(2) 0.046(2) 0.0341(19) -0.0064(16) 0.0143(17) -0.0060(18)
C35 0.039(2) 0.062(3) 0.046(2) 0.003(2) 0.0149(19) -0.0095(19)
C36 0.028(2) 0.081(3) 0.031(2) 0.007(2) 0.0086(17) 0.003(2)
C37 0.036(2) 0.069(3) 0.0318(19) -0.0092(19) 0.0062(18) 0.010(2)
C38 0.033(2) 0.046(2) 0.041(2) -0.0076(17) 0.0078(18) -0.0027(17)
C39 0.0239(17) 0.0312(18) 0.0245(16) 0.0020(14) 0.0057(14) 0.0036(15)
C40 0.049(2) 0.032(2) 0.041(2) 0.0054(17) -0.0049(19) 0.0022(18)
C41 0.051(2) 0.038(2) 0.040(2) -0.0030(17) -0.0054(19) -0.0075(19)
C42 0.030(2) 0.048(2) 0.0274(18) 0.0027(17) 0.0019(16) 0.0004(17)
C43 0.041(2) 0.038(2) 0.0304(19) 0.0069(16) 0.0031(17) 0.0030(17)
C44 0.033(2) 0.034(2) 0.0305(18) -0.0010(15) 0.0008(16) -0.0023(16)
C45 0.033(2) 0.037(2) 0.0272(18) -0.0044(16) 0.0028(16) -0.0016(16)
C46 0.038(2) 0.0350(19) 0.0301(18) 0.0008(15) 0.0062(16) 0.0012(16)
C47 0.039(2) 0.044(2) 0.046(2) 0.0077(18) 0.0103(18) 0.0036(18)
C48 0.048(3) 0.050(3) 0.066(3) 0.021(2) 0.012(2) 0.013(2)
C49 0.046(3) 0.052(3) 0.075(3) 0.008(2) 0.021(2) 0.013(2)
C50 0.059(3) 0.052(3) 0.063(3) 0.005(2) 0.032(2) 0.012(2)
C51 0.051(2) 0.041(2) 0.041(2) 0.0015(17) 0.0187(19) 0.0073(19)
O11 0.0525(17) 0.0480(16) 0.0417(15) -0.0029(13) 0.0137(13) 0.0160(13)
C54 0.070(3) 0.052(2) 0.049(2) 0.004(2) 0.024(2) 0.019(2)
C55 0.085(4) 0.060(3) 0.049(3) 0.001(2) 0.003(2) 0.016(3)

_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 1.848(2) . ?
Al1 N4 1.996(3) . ?
Al1 O2 2.002(2) . ?
Al1 N2 2.003(3) . ?
Al1 N1 2.009(3) . ?
Al1 N3 2.012(3) . ?
O1 C45 1.281(4) . ?
O2 C52A 1.406(11) . ?
O2 C52 1.475(7) . ?
O2 H1S 0.90(4) . ?
N1 C1 1.371(4) . ?
N1 C4 1.374(4) . ?
N2 C9 1.380(4) . ?
N2 C6 1.381(4) . ?
N3 C14 1.378(4) . ?
N3 C11 1.382(4) . ?
N4 C19 1.373(4) . ?
N4 C16 1.377(4) . ?
C1 C20 1.392(4) . ?
C1 C2 1.434(4) . ?
C2 C3 1.343(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.433(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
O5 C45 1.240(4) . ?
C5 C6 1.387(4) . ?
C5 C27 1.500(4) . ?
C6 C7 1.427(4) . ?
C7 C8 1.346(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.432(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C10 C11 1.397(4) . ?
C10 C33 1.493(4) . ?
C11 C12 1.438(4) . ?
C12 C13 1.342(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.434(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C15 C16 1.395(4) . ?
C15 C39 1.493(4) . ?
C16 C17 1.433(4) . ?
C17 C18 1.342(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.429(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(4) . ?
C20 C21 1.492(4) . ?
C21 C26 1.381(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.167(10) . ?
C23 C24A 1.610(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.602(12) . ?
C24 H24 0.9500 . ?
C24A C25 1.126(11) . ?
C24A H24A 0.9500 . ?
C25 C26 1.405(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.372(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.385(4) . ?
C33 C34 1.396(4) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.378(4) . ?
C39 C40 1.385(4) . ?
C40 C41 1.391(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.501(5) . ?
C46 C51 1.388(5) . ?
C46 C47 1.392(5) . ?
C47 C48 1.383(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.499(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52A C53A 1.556(17) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
O11 C54 1.424(4) . ?
O11 H11S 0.91(5) . ?
C54 C55 1.498(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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 N4 95.12(10) . . ?
O1 Al1 O2 179.45(12) . . ?
N4 Al1 O2 85.38(10) . . ?
O1 Al1 N2 90.69(10) . . ?
N4 Al1 N2 174.19(11) . . ?
O2 Al1 N2 88.81(11) . . ?
O1 Al1 N1 91.42(10) . . ?
N4 Al1 N1 90.18(10) . . ?
O2 Al1 N1 88.35(10) . . ?
N2 Al1 N1 89.86(10) . . ?
O1 Al1 N3 91.06(10) . . ?
N4 Al1 N3 90.13(10) . . ?
O2 Al1 N3 89.17(10) . . ?
N2 Al1 N3 89.57(10) . . ?
N1 Al1 N3 177.47(11) . . ?
C45 O1 Al1 134.6(2) . . ?
C52A O2 C52 32.5(4) . . ?
C52A O2 Al1 130.4(5) . . ?
C52 O2 Al1 130.1(3) . . ?
C52A O2 H1S 105(3) . . ?
C52 O2 H1S 109(3) . . ?
Al1 O2 H1S 120(3) . . ?
C1 N1 C4 105.7(2) . . ?
C1 N1 Al1 127.1(2) . . ?
C4 N1 Al1 126.8(2) . . ?
C9 N2 C6 105.4(3) . . ?
C9 N2 Al1 127.5(2) . . ?
C6 N2 Al1 126.6(2) . . ?
C14 N3 C11 105.7(2) . . ?
C14 N3 Al1 126.6(2) . . ?
C11 N3 Al1 127.7(2) . . ?
C19 N4 C16 105.6(2) . . ?
C19 N4 Al1 127.2(2) . . ?
C16 N4 Al1 127.2(2) . . ?
N1 C1 C20 125.4(3) . . ?
N1 C1 C2 109.9(3) . . ?
C20 C1 C2 124.7(3) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.2(3) . . ?
N1 C4 C3 110.0(3) . . ?
C5 C4 C3 124.8(3) . . ?
C6 C5 C4 124.6(3) . . ?
C6 C5 C27 118.2(3) . . ?
C4 C5 C27 117.2(3) . . ?
N2 C6 C5 125.7(3) . . ?
N2 C6 C7 109.9(3) . . ?
C5 C6 C7 124.4(3) . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 126.0(3) . . ?
N2 C9 C8 110.1(3) . . ?
C10 C9 C8 123.8(3) . . ?
C11 C10 C9 123.6(3) . . ?
C11 C10 C33 118.8(3) . . ?
C9 C10 C33 117.6(3) . . ?
N3 C11 C10 125.5(3) . . ?
N3 C11 C12 109.7(3) . . ?
C10 C11 C12 124.8(3) . . ?
C13 C12 C11 107.1(3) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C15 126.2(3) . . ?
N3 C14 C13 109.7(3) . . ?
C15 C14 C13 124.0(3) . . ?
C16 C15 C14 123.5(3) . . ?
C16 C15 C39 118.1(3) . . ?
C14 C15 C39 118.3(3) . . ?
N4 C16 C15 126.1(3) . . ?
N4 C16 C17 109.7(3) . . ?
C15 C16 C17 124.2(3) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 125.6(3) . . ?
N4 C19 C18 110.1(3) . . ?
C20 C19 C18 124.3(3) . . ?
C1 C20 C19 124.3(3) . . ?
C1 C20 C21 118.0(3) . . ?
C19 C20 C21 117.7(3) . . ?
C26 C21 C22 119.3(4) . . ?
C26 C21 C20 120.9(3) . . ?
C22 C21 C20 119.8(3) . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 125.6(7) . . ?
C24 C23 C24A 12.9(7) . . ?
C22 C23 C24A 113.4(5) . . ?
C24 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
C24A C23 H23 129.2 . . ?
C23 C24 C25 118.4(8) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C25 C24A C23 120.7(9) . . ?
C25 C24A H24A 119.6 . . ?
C23 C24A H24A 119.6 . . ?
C24A C25 C26 125.6(8) . . ?
C24A C25 C24 10.8(7) . . ?
C26 C25 C24 115.6(5) . . ?
C24A C25 H25 112.1 . . ?
C26 C25 H25 122.2 . . ?
C24 C25 H25 122.2 . . ?
C21 C26 C25 119.7(4) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C27 C28 118.5(3) . . ?
C32 C27 C5 121.9(3) . . ?
C28 C27 C5 119.7(3) . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.7(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C33 C34 118.4(3) . . ?
C38 C33 C10 122.5(3) . . ?
C34 C33 C10 119.1(3) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.5(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C44 C39 C40 117.9(3) . . ?
C44 C39 C15 121.5(3) . . ?
C40 C39 C15 120.5(3) . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 121.2(3) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
O5 C45 O1 124.1(3) . . ?
O5 C45 C46 119.9(3) . . ?
O1 C45 C46 116.1(3) . . ?
C51 C46 C47 119.0(3) . . ?
C51 C46 C45 120.2(3) . . ?
C47 C46 C45 120.8(3) . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 120.1(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 120.5(3) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
O2 C52 C53 113.7(6) . . ?
O2 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
O2 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
O2 C52A C53A 114.5(9) . . ?
O2 C52A H52C 108.6 . . ?
C53A C52A H52C 108.6 . . ?
O2 C52A H52D 108.6 . . ?
C53A C52A H52D 108.6 . . ?
H52C C52A H52D 107.6 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C54 O11 H11S 110(3) . . ?
O11 C54 C55 112.4(3) . . ?
O11 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
O11 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H1S O11 0.90(4) 1.73(4) 2.620(3) 165(4) .
O11 H11S O5 0.91(5) 1.81(5) 2.704(3) 168(5) 2_656

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        22.69
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045

# Attachment 'complex6n.cif'

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2006-05-25 at 09:58:26
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.2
# Request file : c:\wingx\files\archive.dat
# CIF files read : jkms6 c6old cam222a

data_jkms6
_database_code_depnum_ccdc_archive 'CCDC 604450'

_audit_creation_date             2006-05-25T09:58:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C242 H190 Al4 Cl4 N20 O16 S8'
_chemical_formula_weight         4140.34

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0248(14)
_cell_length_b                   18.7182(16)
_cell_length_c                   19.0603(16)
_cell_angle_alpha                104.949(1)
_cell_angle_beta                 105.955(1)
_cell_angle_gamma                94.339(1)
_cell_volume                     5571.7(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36744
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      21.94

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2158
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   synchrotron
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6727
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'thin slice \w-scans'
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_number            36744
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         21.94
_diffrn_reflns_theta_full        21.94
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             15811
_reflns_number_gt                12262
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker data reduction software'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2002)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_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^)+(0.2500P)^2^+0.0000P] 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_number_reflns         15811
_refine_ls_number_parameters     1273
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1644
_refine_ls_wR_factor_ref         0.5187
_refine_ls_wR_factor_gt          0.4886
_refine_ls_goodness_of_fit_ref   1.994
_refine_ls_restrained_S_all      1.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.753
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.156

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.72369(13) 0.74740(12) 0.47681(12) 0.0273(6) Uani 1 1 d . . .
Al2 Al 1.11213(13) 1.30185(12) 0.07970(12) 0.0285(6) Uani 1 1 d . . .
N1 N 0.6115(4) 0.6856(3) 0.4307(3) 0.0310(15) Uani 1 1 d . . .
N2 N 0.7749(4) 0.6539(3) 0.4812(3) 0.0306(14) Uani 1 1 d . . .
N3 N 0.8359(4) 0.8100(3) 0.5272(3) 0.0291(14) Uani 1 1 d . . .
N4 N 0.6728(4) 0.8412(4) 0.4799(3) 0.0310(14) Uani 1 1 d . . .
N5 N 0.4466(4) 0.9119(4) 0.0239(4) 0.0354(16) Uani 1 1 d . . .
N6 N 0.6128(4) 0.9972(3) 0.0740(4) 0.0308(14) Uani 1 1 d . . .
H6A H 0.5646 0.9992 0.043 0.037 Uiso 1 1 calc R . .
N7 N 1.0038(4) 1.2550(3) -0.0030(4) 0.0346(15) Uani 1 1 d . . .
N8 N 1.1596(4) 1.2097(4) 0.0442(4) 0.0368(16) Uani 1 1 d . . .
N9 N 1.2221(4) 1.3528(4) 0.1533(4) 0.0321(15) Uani 1 1 d . . .
N10 N 1.0659(4) 1.3964(3) 0.1106(4) 0.0320(15) Uani 1 1 d . . .
O1 O 0.7338(3) 0.7441(3) 0.3812(3) 0.0312(12) Uani 1 1 d . . .
O2 O 0.6799(4) 0.6376(3) 0.2868(3) 0.0510(16) Uani 1 1 d . . .
O3 O 1.0780(3) 1.2624(3) 0.1486(3) 0.0334(12) Uani 1 1 d . . .
O4 O 1.0402(4) 1.3300(4) 0.2449(4) 0.062(2) Uani 1 1 d . . .
C1 C 0.5382(5) 0.7088(5) 0.3991(4) 0.0341(18) Uani 1 1 d . . .
C2 C 0.4725(5) 0.6464(5) 0.3662(5) 0.041(2) Uani 1 1 d . . .
H2A H 0.4163 0.6474 0.341 0.049 Uiso 1 1 calc R . .
C3 C 0.5057(5) 0.5863(5) 0.3779(5) 0.042(2) Uani 1 1 d . . .
H3A H 0.4768 0.5368 0.3635 0.05 Uiso 1 1 calc R . .
C4 C 0.5922(5) 0.6099(4) 0.4160(4) 0.0341(18) Uani 1 1 d . . .
C5 C 0.6477(5) 0.5609(4) 0.4325(4) 0.0355(19) Uani 1 1 d . . .
C6 C 0.6153(5) 0.4807(5) 0.4107(5) 0.041(2) Uani 1 1 d . . .
C7 C 0.5726(7) 0.4532(6) 0.4546(6) 0.071(3) Uani 1 1 d . . .
H7A H 0.5697 0.4867 0.5004 0.085 Uiso 1 1 calc R . .
C8 C 0.5344(9) 0.3788(7) 0.4337(8) 0.092(5) Uani 1 1 d . . .
H8A H 0.5046 0.3614 0.4631 0.111 Uiso 1 1 calc R . .
C9 C 0.5424(8) 0.3317(6) 0.3672(7) 0.073(3) Uani 1 1 d . . .
H9A H 0.5189 0.2803 0.3519 0.088 Uiso 1 1 calc R . .
C10 C 0.5816(8) 0.3558(6) 0.3246(7) 0.074(3) Uani 1 1 d . . .
H10A H 0.5851 0.3222 0.2791 0.089 Uiso 1 1 calc R . .
C11 C 0.6181(7) 0.4315(5) 0.3469(6) 0.059(3) Uani 1 1 d . . .
H11A H 0.6456 0.4483 0.3156 0.071 Uiso 1 1 calc R . .
C12 C 0.7336(5) 0.5834(4) 0.4624(4) 0.0322(17) Uani 1 1 d . . .
C13 C 0.7934(5) 0.5326(5) 0.4755(5) 0.043(2) Uani 1 1 d . . .
H13A H 0.781 0.4802 0.4674 0.052 Uiso 1 1 calc R . .
C14 C 0.8685(5) 0.5734(5) 0.5010(5) 0.043(2) Uani 1 1 d . . .
H14A H 0.9197 0.5555 0.5143 0.051 Uiso 1 1 calc R . .
C15 C 0.8575(5) 0.6497(4) 0.5047(4) 0.0341(18) Uani 1 1 d . . .
C17 C 1.0100(5) 0.6951(4) 0.5490(5) 0.0335(18) Uani 1 1 d . . .
C16 C 0.9212(5) 0.7104(5) 0.5302(4) 0.0353(18) Uani 1 1 d . . .
C18 C 1.0486(6) 0.6772(6) 0.6127(5) 0.057(3) Uani 1 1 d . . .
H18A H 1.0202 0.6745 0.6487 0.068 Uiso 1 1 calc R . .
C19 C 1.1289(7) 0.6629(8) 0.6260(8) 0.082(4) Uani 1 1 d . . .
H19A H 1.1553 0.6509 0.6715 0.098 Uiso 1 1 calc R . .
C20 C 1.1712(6) 0.6655(6) 0.5750(7) 0.063(3) Uani 1 1 d . . .
H20A H 1.2272 0.6574 0.5851 0.076 Uiso 1 1 calc R . .
C21 C 1.1320(9) 0.6794(9) 0.5116(10) 0.102(5) Uani 1 1 d . . .
H21A H 1.1602 0.6796 0.4749 0.122 Uiso 1 1 calc R . .
C22 C 1.0522(7) 0.6937(8) 0.4956(8) 0.080(4) Uani 1 1 d . . .
H22A H 1.0259 0.7027 0.4485 0.096 Uiso 1 1 calc R . .
C23 C 0.9100(4) 0.7857(4) 0.5409(4) 0.0278(16) Uani 1 1 d . . .
C24 C 0.9759(5) 0.8478(4) 0.5722(5) 0.0356(18) Uani 1 1 d . . .
H24A H 1.0335 0.8455 0.5857 0.043 Uiso 1 1 calc R . .
C25 C 0.9409(5) 0.9092(5) 0.5788(5) 0.044(2) Uani 1 1 d . . .
H25A H 0.969 0.9593 0.598 0.053 Uiso 1 1 calc R . .
C26 C 0.8531(4) 0.8863(4) 0.5517(4) 0.0318(17) Uani 1 1 d . . .
C27 C 0.7962(5) 0.9362(5) 0.5467(5) 0.0380(19) Uani 1 1 d . . .
C28 C 0.8273(5) 1.0179(5) 0.5792(5) 0.041(2) Uani 1 1 d . . .
C29 C 0.8630(5) 1.0486(5) 0.6577(6) 0.052(2) Uani 1 1 d . . .
H29A H 0.8647 1.0178 0.6905 0.062 Uiso 1 1 calc R . .
C30 C 0.8967(6) 1.1254(5) 0.6885(7) 0.065(3) Uani 1 1 d . . .
H30A H 0.9223 1.1462 0.7419 0.078 Uiso 1 1 calc R . .
C31 C 0.8923(6) 1.1696(5) 0.6409(8) 0.065(3) Uani 1 1 d . . .
H31A H 0.9132 1.2217 0.6618 0.078 Uiso 1 1 calc R . .
C32 C 0.8593(6) 1.1410(6) 0.5661(7) 0.066(3) Uani 1 1 d . . .
H32A H 0.8581 1.173 0.5345 0.079 Uiso 1 1 calc R . .
C33 C 0.8259(6) 1.0642(5) 0.5318(6) 0.055(2) Uani 1 1 d . . .
H33A H 0.803 1.0445 0.478 0.066 Uiso 1 1 calc R . .
C34 C 0.7103(5) 0.9134(4) 0.5096(4) 0.0347(18) Uani 1 1 d . . .
C35 C 0.6536(5) 0.9640(5) 0.4931(5) 0.044(2) Uani 1 1 d . . .
H35A H 0.6651 1.0171 0.5096 0.053 Uiso 1 1 calc R . .
C36 C 0.5809(5) 0.9213(5) 0.4496(5) 0.041(2) Uani 1 1 d . . .
H36A H 0.532 0.9391 0.4274 0.05 Uiso 1 1 calc R . .
C37 C 0.5893(5) 0.8440(4) 0.4424(4) 0.0322(17) Uani 1 1 d . . .
C38 C 0.5288(5) 0.7830(4) 0.4012(4) 0.0333(18) Uani 1 1 d . . .
C39 C 0.4471(4) 0.7976(4) 0.3549(4) 0.0329(18) Uani 1 1 d . . .
C40 C 0.4210(5) 0.7672(5) 0.2761(5) 0.046(2) Uani 1 1 d . . .
H40A H 0.4527 0.7353 0.2519 0.055 Uiso 1 1 calc R . .
C41 C 0.3494(5) 0.7832(6) 0.2334(6) 0.054(3) Uani 1 1 d . . .
H41A H 0.3324 0.7626 0.1796 0.065 Uiso 1 1 calc R . .
C42 C 0.3029(6) 0.8273(5) 0.2656(6) 0.051(2) Uani 1 1 d . . .
H42A H 0.254 0.8385 0.2347 0.061 Uiso 1 1 calc R . .
C43 C 0.3266(5) 0.8568(5) 0.3449(6) 0.051(2) Uani 1 1 d . . .
H43A H 0.2931 0.8871 0.3683 0.061 Uiso 1 1 calc R . .
C44 C 0.3986(5) 0.8418(4) 0.3889(5) 0.040(2) Uani 1 1 d . . .
H44A H 0.415 0.8619 0.4428 0.048 Uiso 1 1 calc R . .
C45 C 0.3658(5) 0.8786(5) -0.0047(4) 0.0340(18) Uani 1 1 d . . .
C46 C 0.3535(5) 0.8205(5) 0.0307(5) 0.048(2) Uani 1 1 d . . .
H46A H 0.3027 0.7895 0.0217 0.058 Uiso 1 1 calc R . .
C47 C 0.4263(5) 0.8186(5) 0.0780(5) 0.046(2) Uani 1 1 d . . .
H47A H 0.437 0.7863 0.1095 0.055 Uiso 1 1 calc R . .
C48 C 0.4863(5) 0.8742(5) 0.0734(4) 0.0340(18) Uani 1 1 d . . .
C49 C 0.5716(5) 0.8900(5) 0.1165(4) 0.0367(19) Uani 1 1 d . . .
C50 C 0.6004(5) 0.8410(5) 0.1646(5) 0.0366(19) Uani 1 1 d . . .
C51 C 0.5986(5) 0.7662(5) 0.1364(5) 0.041(2) Uani 1 1 d . . .
H51A H 0.5774 0.7437 0.0828 0.049 Uiso 1 1 calc R . .
C52 C 0.6266(5) 0.7217(5) 0.1826(5) 0.043(2) Uani 1 1 d . . .
H52A H 0.6232 0.6694 0.1607 0.051 Uiso 1 1 calc R . .
C53 C 0.6595(5) 0.7528(4) 0.2609(4) 0.0314(17) Uani 1 1 d . . .
C54 C 0.6929(5) 0.7060(4) 0.3120(4) 0.0337(18) Uani 1 1 d . . .
C55 C 0.6624(5) 0.8313(4) 0.2923(4) 0.0329(17) Uani 1 1 d . . .
H55A H 0.685 0.8541 0.3457 0.039 Uiso 1 1 calc R . .
C56 C 0.6324(4) 0.8733(4) 0.2449(4) 0.0310(17) Uani 1 1 d . . .
H56A H 0.6331 0.9252 0.2661 0.037 Uiso 1 1 calc R . .
C57 C 0.6289(5) 0.9461(4) 0.1154(4) 0.0317(17) Uani 1 1 d . . .
C58 C 0.7144(5) 0.9627(5) 0.1587(4) 0.0355(19) Uani 1 1 d . . .
H58A H 0.7424 0.9363 0.1918 0.043 Uiso 1 1 calc R . .
C59 C 0.7487(4) 1.0231(4) 0.1442(4) 0.0326(18) Uani 1 1 d . . .
H59A H 0.8047 1.047 0.1661 0.039 Uiso 1 1 calc R . .
C60 C 0.6856(4) 1.0443(4) 0.0900(4) 0.0303(17) Uani 1 1 d . . .
C61 C 0.6961(5) 1.1030(4) 0.0591(4) 0.0326(17) Uani 1 1 d . . .
C62 C 0.7812(5) 1.1496(4) 0.0879(4) 0.0336(18) Uani 1 1 d . . .
C63 C 0.8443(5) 1.1254(5) 0.0624(5) 0.040(2) Uani 1 1 d . . .
H63A H 0.8345 1.0792 0.0236 0.049 Uiso 1 1 calc R . .
C64 C 0.9226(5) 1.1672(4) 0.0919(5) 0.040(2) Uani 1 1 d . . .
H64A H 0.9658 1.1491 0.0731 0.048 Uiso 1 1 calc R . .
C65 C 0.9397(5) 1.2360(5) 0.1493(4) 0.0345(18) Uani 1 1 d . . .
C66 C 1.0240(5) 1.2808(5) 0.1848(5) 0.0363(19) Uani 1 1 d . . .
C67 C 0.8733(5) 1.2620(5) 0.1722(5) 0.046(2) Uani 1 1 d . . .
H67A H 0.8824 1.3092 0.2094 0.055 Uiso 1 1 calc R . .
C68 C 0.7956(5) 1.2210(5) 0.1425(5) 0.045(2) Uani 1 1 d . . .
H68A H 0.7512 1.2403 0.1582 0.054 Uiso 1 1 calc R . .
C69 C 0.9350(5) 1.2879(5) -0.0207(4) 0.0359(18) Uani 1 1 d . . .
C70 C 0.8720(5) 1.2371(5) -0.0832(5) 0.046(2) Uani 1 1 d . . .
H70A H 0.8192 1.2475 -0.1075 0.055 Uiso 1 1 calc R . .
C71 C 0.9002(6) 1.1721(5) -0.1017(5) 0.053(3) Uani 1 1 d . . .
H71A H 0.8711 1.1276 -0.1404 0.064 Uiso 1 1 calc R . .
C72 C 0.9840(5) 1.1830(5) -0.0510(5) 0.043(2) Uani 1 1 d . . .
C73 C 1.0350(5) 1.1297(5) -0.0525(5) 0.046(2) Uani 1 1 d . . .
C74 C 1.0036(5) 1.0542(5) -0.1084(5) 0.047(2) Uani 1 1 d . . .
C75 C 0.9449(6) 1.0051(5) -0.0969(6) 0.055(3) Uani 1 1 d . . .
H75A H 0.9241 1.0208 -0.0549 0.066 Uiso 1 1 calc R . .
C76 C 0.9175(6) 0.9334(6) -0.1474(6) 0.060(3) Uani 1 1 d . . .
H76A H 0.8787 0.9 -0.1389 0.072 Uiso 1 1 calc R . .
C77 C 0.9449(6) 0.9104(5) -0.2079(6) 0.064(3) Uani 1 1 d . . .
H77A H 0.9249 0.8614 -0.2421 0.077 Uiso 1 1 calc R . .
C78 C 1.0040(7) 0.9595(5) -0.2210(5) 0.058(3) Uani 1 1 d . . .
H78A H 1.0237 0.9437 -0.2637 0.069 Uiso 1 1 calc R . .
C79 C 1.0322(6) 1.0306(5) -0.1703(6) 0.056(3) Uani 1 1 d . . .
H79A H 1.0719 1.0636 -0.1782 0.067 Uiso 1 1 calc R . .
C80 C 1.1191(5) 1.1432(5) -0.0070(5) 0.045(2) Uani 1 1 d . . .
C81 C 1.1750(6) 1.0904(5) -0.0148(5) 0.053(3) Uani 1 1 d . . .
H81A H 1.1609 1.0394 -0.0446 0.063 Uiso 1 1 calc R . .
C82 C 1.2521(6) 1.1267(5) 0.0284(5) 0.050(2) Uani 1 1 d . . .
H82A H 1.3024 1.1068 0.0323 0.06 Uiso 1 1 calc R . .
C83 C 1.2432(5) 1.2019(5) 0.0676(5) 0.0376(19) Uani 1 1 d . . .
C84 C 1.3067(5) 1.2568(5) 0.1190(5) 0.0389(19) Uani 1 1 d . . .
C85 C 1.3930(5) 1.2369(5) 0.1301(5) 0.048(2) Uani 1 1 d . . .
C86 C 1.4190(6) 1.1825(5) 0.1686(6) 0.056(3) Uani 1 1 d . . .
H86A H 1.3833 1.1599 0.19 0.067 Uiso 1 1 calc R . .
C87 C 1.4966(6) 1.1635(6) 0.1742(7) 0.068(3) Uani 1 1 d . . .
H87A H 1.5135 1.1265 0.1987 0.082 Uiso 1 1 calc R . .
C88 C 1.5490(7) 1.1960(7) 0.1459(7) 0.071(3) Uani 1 1 d . . .
H88A H 1.6023 1.182 0.1509 0.086 Uiso 1 1 calc R . .
C89 C 1.5266(7) 1.2485(8) 0.1102(7) 0.076(4) Uani 1 1 d . . .
H89A H 1.5642 1.2708 0.0903 0.091 Uiso 1 1 calc R . .
C90 C 1.4479(6) 1.2706(6) 0.1024(6) 0.057(3) Uani 1 1 d . . .
H90A H 1.4329 1.3082 0.0782 0.069 Uiso 1 1 calc R . .
C91 C 1.2978(4) 1.3258(5) 0.1589(5) 0.0359(19) Uani 1 1 d . . .
C92 C 1.3627(5) 1.3807(5) 0.2158(5) 0.045(2) Uani 1 1 d . . .
H92A H 1.4198 1.3768 0.2306 0.054 Uiso 1 1 calc R . .
C93 C 1.3281(5) 1.4385(5) 0.2440(5) 0.040(2) Uani 1 1 d . . .
H93A H 1.3562 1.4831 0.2829 0.048 Uiso 1 1 calc R . .
C94 C 1.2413(5) 1.4212(4) 0.2054(4) 0.0307(17) Uani 1 1 d . . .
C95 C 1.1842(5) 1.4700(4) 0.2192(4) 0.0334(18) Uani 1 1 d . . .
C96 C 1.2141(5) 1.5409(5) 0.2820(5) 0.045(2) Uani 1 1 d . . .
C97 C 1.2471(6) 1.5413(5) 0.3572(5) 0.050(2) Uani 1 1 d . . .
H97A H 1.25 1.4955 0.3697 0.06 Uiso 1 1 calc R . .
C98 C 1.2767(6) 1.6109(6) 0.4156(6) 0.054(2) Uani 1 1 d . . .
H98A H 1.2985 1.6112 0.4672 0.065 Uiso 1 1 calc R . .
C99 C 1.2739(6) 1.6756(6) 0.3985(6) 0.058(3) Uani 1 1 d . . .
H99A H 1.2951 1.7217 0.4376 0.069 Uiso 1 1 calc R . .
C100 C 1.2401(7) 1.6755(5) 0.3236(7) 0.064(3) Uani 1 1 d . . .
H10B H 1.235 1.7216 0.3118 0.076 Uiso 1 1 calc R . .
C101 C 1.2141(6) 1.6100(5) 0.2670(6) 0.054(2) Uani 1 1 d . . .
H10C H 1.1954 1.6111 0.2156 0.064 Uiso 1 1 calc R . .
C102 C 1.1014(5) 1.4551(4) 0.1730(5) 0.0347(18) Uani 1 1 d . . .
C103 C 1.0415(6) 1.5055(5) 0.1835(5) 0.048(2) Uani 1 1 d . . .
H10D H 1.0504 1.5505 0.2236 0.057 Uiso 1 1 calc R . .
C105 C 0.9728(5) 1.4770(5) 0.1267(5) 0.046(2) Uani 1 1 d . . .
H10E H 0.9233 1.4982 0.1181 0.056 Uiso 1 1 calc R . .
C106 C 0.9862(5) 1.4076(4) 0.0800(4) 0.0332(18) Uani 1 1 d . . .
C107 C 0.9271(5) 1.3597(5) 0.0169(5) 0.0389(19) Uani 1 1 d . . .
C108 C 0.8445(5) 1.3871(5) -0.0103(5) 0.0386(19) Uani 1 1 d . . .
C109 C 0.8413(6) 1.4442(6) -0.0428(5) 0.052(2) Uani 1 1 d . . .
H10F H 0.8891 1.4659 -0.0508 0.063 Uiso 1 1 calc R . .
C110 C 0.7649(8) 1.4702(8) -0.0642(8) 0.082(4) Uani 1 1 d . . .
H11B H 0.7616 1.5106 -0.086 0.099 Uiso 1 1 calc R . .
C111 C 0.6951(7) 1.4375(7) -0.0538(7) 0.077(4) Uani 1 1 d . . .
H11C H 0.6433 1.4535 -0.0703 0.093 Uiso 1 1 calc R . .
C112 C 0.7019(6) 1.3816(6) -0.0194(7) 0.065(3) Uani 1 1 d . . .
H11D H 0.6544 1.3593 -0.0114 0.078 Uiso 1 1 calc R . .
C113 C 0.7760(6) 1.3570(5) 0.0038(6) 0.051(2) Uani 1 1 d . . .
H11E H 0.78 1.3194 0.0294 0.061 Uiso 1 1 calc R . .
C50A C 1.0765(3) 1.1113(4) -0.3187(4) 0.021(2) Uiso 0.7 1 d PD A 1
H50D H 1.0366 1.1261 -0.359 0.025 Uiso 0.7 1 calc PR A 1
H50E H 1.0449 1.084 -0.2945 0.025 Uiso 0.7 1 calc PR A 1
Cl1 Cl 1.1358(4) 1.0552(4) -0.3577(4) 0.1233(15) Uiso 0.7 1 d PD A 1
Cl2 Cl 1.1370(4) 1.1883(4) -0.2529(4) 0.1233(15) Uiso 0.7 1 d PD A 1
C50B C 1.118(2) 1.1476(8) -0.3396(8) 0.058(8) Uiso 0.3 1 d PD B 2
H50F H 1.064 1.1635 -0.3573 0.07 Uiso 0.3 1 calc PR B 2
H50G H 1.1607 1.1809 -0.348 0.07 Uiso 0.3 1 calc PR B 2
Cl1A Cl 1.1154(12) 1.0581(8) -0.3894(8) 0.1233(15) Uiso 0.3 1 d PD B 2
Cl2A Cl 1.1416(11) 1.1545(10) -0.2458(7) 0.1233(15) Uiso 0.3 1 d PD B 2
S1A S 0.77763(14) 0.75101(12) 0.64695(13) 0.0447(6) Uiso 1 1 d . . .
O1A O 0.7102(3) 0.7537(3) 0.5776(3) 0.0345(12) Uiso 1 1 d . . .
C1A C 0.7684(7) 0.6601(6) 0.6553(6) 0.058(2) Uiso 1 1 d . . .
H1AA H 0.7796 0.6257 0.6122 0.086 Uiso 1 1 calc R . .
H1AB H 0.7121 0.6446 0.6555 0.086 Uiso 1 1 calc R . .
H1AC H 0.8082 0.6589 0.7031 0.086 Uiso 1 1 calc R . .
C2A C 0.7425(8) 0.7944(7) 0.7237(7) 0.072(3) Uiso 1 1 d . . .
H2AA H 0.7439 0.8479 0.7282 0.108 Uiso 1 1 calc R . .
H2AB H 0.7783 0.7883 0.771 0.108 Uiso 1 1 calc R . .
H2AC H 0.6856 0.7713 0.7147 0.108 Uiso 1 1 calc R . .
S2A S 1.14187(18) 1.29983(16) -0.07485(16) 0.0648(8) Uiso 1 1 d . . .
O2A O 1.1458(3) 1.3430(3) 0.0044(3) 0.0414(14) Uiso 1 1 d . . .
C3A C 1.2198(11) 1.3638(10) -0.0887(11) 0.117(5) Uiso 1 1 d . . .
H3AG H 1.275 1.3609 -0.0571 0.175 Uiso 1 1 calc R . .
H3AH H 1.2084 1.4152 -0.0739 0.175 Uiso 1 1 calc R . .
H3AI H 1.2177 1.3495 -0.1425 0.175 Uiso 1 1 calc R . .
C4A C 1.0563(9) 1.3229(8) -0.1369(8) 0.087(4) Uiso 1 1 d . . .
H4AH H 1.005 1.3012 -0.1313 0.13 Uiso 1 1 calc R . .
H4AI H 1.0566 1.3029 -0.1897 0.13 Uiso 1 1 calc R . .
H4AJ H 1.0599 1.3775 -0.1242 0.13 Uiso 1 1 calc R . .
S2S S 1.0800(5) 0.4135(4) 0.6672(4) 0.0943(12) Uiso 0.5 1 d PD . .
O2S O 1.0565(11) 0.3785(10) 0.7235(10) 0.105(3) Uiso 0.5 1 d PD . .
C2S C 1.1792(9) 0.4675(14) 0.7039(16) 0.110(4) Uiso 0.5 1 d PD . .
H2SA H 1.2205 0.4357 0.718 0.166 Uiso 0.5 1 calc PR . .
H2SB H 1.1817 0.5081 0.7492 0.166 Uiso 0.5 1 calc PR . .
H2SC H 1.1907 0.4886 0.6652 0.166 Uiso 0.5 1 calc PR . .
C3S C 1.0191(13) 0.4820(13) 0.6467(17) 0.110(4) Uiso 0.5 1 d PD . .
H3SA H 0.9607 0.4592 0.6253 0.166 Uiso 0.5 1 calc PR . .
H3SB H 1.036 0.5025 0.6098 0.166 Uiso 0.5 1 calc PR . .
H3SC H 1.0268 0.5222 0.6937 0.166 Uiso 0.5 1 calc PR . .
S3S S 1.3192(5) 1.8944(4) 0.6901(4) 0.0943(12) Uiso 0.5 1 d PD . .
O3S O 1.3398(11) 1.9492(9) 0.6475(11) 0.105(3) Uiso 0.5 1 d PD . .
C4S C 1.3493(16) 1.8071(8) 0.6566(17) 0.110(4) Uiso 0.5 1 d PD . .
H4SA H 1.4095 1.8136 0.6673 0.166 Uiso 0.5 1 calc PR . .
H4SB H 1.3224 1.7869 0.6015 0.166 Uiso 0.5 1 calc PR . .
H4SC H 1.3326 1.7723 0.6825 0.166 Uiso 0.5 1 calc PR . .
C5S C 1.2104(7) 1.8675(14) 0.6624(17) 0.110(4) Uiso 0.5 1 d PD . .
H5SA H 1.1851 1.9105 0.682 0.166 Uiso 0.5 1 calc PR . .
H5SB H 1.1976 1.8269 0.6832 0.166 Uiso 0.5 1 calc PR . .
H5SC H 1.1884 1.8502 0.6066 0.166 Uiso 0.5 1 calc PR . .
S4S S 1.5137(8) 1.5048(7) 0.0926(7) 0.0943(12) Uiso 0.3 1 d PD C 3
O4S O 1.4642(17) 1.4307(13) 0.0399(15) 0.105(3) Uiso 0.3 1 d PD C 3
C6S C 1.506(3) 1.527(2) 0.1844(12) 0.110(4) Uiso 0.3 1 d PD C 3
H6SA H 1.4482 1.5305 0.1824 0.166 Uiso 0.3 1 calc PR C 3
H6SB H 1.5408 1.5749 0.215 0.166 Uiso 0.3 1 calc PR C 3
H6SC H 1.5241 1.4877 0.2078 0.166 Uiso 0.3 1 calc PR C 3
C7S C 1.6206(10) 1.510(3) 0.109(2) 0.110(4) Uiso 0.3 1 d PD C 3
H7SA H 1.6321 1.4896 0.0612 0.166 Uiso 0.3 1 calc PR C 3
H7SB H 1.6425 1.4813 0.1446 0.166 Uiso 0.3 1 calc PR C 3
H7SC H 1.6471 1.5626 0.132 0.166 Uiso 0.3 1 calc PR C 3
S4S' S 1.5124(10) 1.4702(10) 0.1344(10) 0.0943(12) Uiso 0.2 1 d PD D 4
O4S' O 1.4428(19) 1.434(2) 0.0616(17) 0.105(3) Uiso 0.2 1 d PD D 4
C6S' C 1.499(3) 1.5586(19) 0.184(3) 0.110(4) Uiso 0.2 1 d PD D 4
H6SD H 1.4497 1.5536 0.2012 0.166 Uiso 0.2 1 calc PR D 4
H6SE H 1.4916 1.5912 0.1511 0.166 Uiso 0.2 1 calc PR D 4
H6SF H 1.5476 1.5805 0.2291 0.166 Uiso 0.2 1 calc PR D 4
C7S' C 1.6071(19) 1.492(4) 0.119(3) 0.110(4) Uiso 0.2 1 d PD D 4
H7SD H 1.6191 1.447 0.0862 0.166 Uiso 0.2 1 calc PR D 4
H7SE H 1.6511 1.5079 0.1683 0.166 Uiso 0.2 1 calc PR D 4
H7SF H 1.6042 1.5318 0.0948 0.166 Uiso 0.2 1 calc PR D 4
S5S S 0.3533(5) 1.0019(4) 0.2489(4) 0.0943(12) Uiso 0.5 1 d PD . .
O5S O 0.2942(10) 0.9861(10) 0.1690(7) 0.105(3) Uiso 0.5 1 d PD . .
C8S C 0.4490(10) 0.9721(14) 0.2532(15) 0.110(4) Uiso 0.5 1 d PD . .
H8SA H 0.4402 0.9192 0.2239 0.166 Uiso 0.5 1 calc PR . .
H8SB H 0.4802 0.9781 0.3065 0.166 Uiso 0.5 1 calc PR . .
H8SC H 0.4803 1.0021 0.2318 0.166 Uiso 0.5 1 calc PR . .
C9S C 0.3851(15) 1.0981(7) 0.2946(14) 0.110(4) Uiso 0.5 1 d PD . .
H9SA H 0.3366 1.1224 0.2973 0.166 Uiso 0.5 1 calc PR . .
H9SB H 0.4146 1.1201 0.2658 0.166 Uiso 0.5 1 calc PR . .
H9SC H 0.422 1.1056 0.3464 0.166 Uiso 0.5 1 calc PR . .

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
Al1 0.0239(12) 0.0311(12) 0.0256(12) 0.0110(9) 0.0029(9) 0.0041(9)
Al2 0.0245(12) 0.0296(12) 0.0287(12) 0.0056(9) 0.0077(9) -0.0004(9)
N1 0.032(4) 0.030(4) 0.030(3) 0.011(3) 0.006(3) 0.004(3)
N2 0.033(4) 0.029(3) 0.031(3) 0.012(3) 0.008(3) 0.005(3)
N3 0.028(3) 0.033(4) 0.024(3) 0.010(3) 0.004(3) 0.004(3)
N4 0.023(3) 0.037(4) 0.030(3) 0.011(3) 0.004(3) 0.002(3)
N5 0.021(3) 0.044(4) 0.039(4) 0.022(3) -0.002(3) -0.002(3)
N6 0.019(3) 0.038(4) 0.034(4) 0.017(3) 0.001(3) 0.000(3)
N7 0.034(4) 0.029(3) 0.033(4) 0.004(3) 0.002(3) 0.006(3)
N8 0.027(4) 0.032(4) 0.041(4) 0.002(3) 0.002(3) 0.005(3)
N9 0.021(3) 0.037(4) 0.036(4) 0.008(3) 0.009(3) -0.005(3)
N10 0.031(4) 0.034(4) 0.037(4) 0.014(3) 0.016(3) 0.006(3)
O1 0.033(3) 0.036(3) 0.023(3) 0.011(2) 0.004(2) 0.002(2)
O2 0.076(5) 0.037(4) 0.034(3) 0.012(3) 0.004(3) 0.016(3)
O3 0.019(3) 0.042(3) 0.038(3) 0.018(2) 0.003(2) -0.002(2)
O4 0.037(4) 0.087(5) 0.043(4) -0.005(4) 0.012(3) -0.024(3)
C1 0.025(4) 0.044(5) 0.031(4) 0.011(3) 0.004(3) 0.009(3)
C2 0.025(4) 0.050(5) 0.040(5) 0.012(4) 0.002(3) 0.000(4)
C3 0.037(5) 0.032(4) 0.044(5) 0.008(4) 0.000(4) -0.006(4)
C4 0.031(4) 0.037(4) 0.031(4) 0.013(3) 0.003(3) 0.000(3)
C5 0.042(5) 0.032(4) 0.029(4) 0.013(3) 0.001(3) 0.005(4)
C6 0.036(5) 0.035(5) 0.039(5) 0.011(4) -0.007(4) 0.000(4)
C7 0.081(8) 0.057(6) 0.055(6) 0.015(5) 0.003(6) -0.034(6)
C8 0.108(11) 0.058(7) 0.075(9) 0.025(7) -0.020(7) -0.037(7)
C9 0.078(8) 0.044(6) 0.078(8) 0.021(6) -0.006(6) -0.012(5)
C10 0.088(9) 0.040(6) 0.082(8) 0.002(6) 0.024(7) 0.000(6)
C11 0.062(6) 0.036(5) 0.063(7) -0.004(5) 0.012(5) 0.001(4)
C12 0.031(4) 0.036(4) 0.033(4) 0.017(3) 0.008(3) 0.011(3)
C13 0.045(5) 0.032(4) 0.043(5) 0.011(4) -0.005(4) 0.010(4)
C14 0.036(5) 0.033(5) 0.061(6) 0.021(4) 0.009(4) 0.009(4)
C15 0.035(5) 0.034(4) 0.037(4) 0.015(3) 0.010(4) 0.015(4)
C17 0.026(4) 0.034(4) 0.043(5) 0.014(4) 0.010(4) 0.009(3)
C16 0.027(4) 0.045(5) 0.036(4) 0.015(4) 0.010(3) 0.007(4)
C18 0.043(5) 0.090(8) 0.047(6) 0.029(5) 0.017(4) 0.024(5)
C19 0.052(7) 0.124(11) 0.091(9) 0.057(8) 0.026(6) 0.039(7)
C20 0.036(5) 0.059(6) 0.093(8) 0.013(6) 0.020(6) 0.025(5)
C21 0.086(10) 0.142(13) 0.146(14) 0.090(11) 0.084(10) 0.077(10)
C22 0.055(7) 0.134(11) 0.096(9) 0.076(8) 0.046(6) 0.054(7)
C23 0.023(4) 0.032(4) 0.026(4) 0.005(3) 0.004(3) 0.006(3)
C24 0.021(4) 0.032(4) 0.052(5) 0.015(4) 0.006(3) 0.004(3)
C25 0.025(4) 0.040(5) 0.052(5) 0.002(4) -0.001(4) 0.002(4)
C26 0.023(4) 0.027(4) 0.037(4) 0.003(3) 0.001(3) 0.002(3)
C27 0.028(4) 0.040(5) 0.037(5) 0.004(4) 0.002(3) 0.010(4)
C28 0.021(4) 0.034(4) 0.062(6) 0.009(4) 0.007(4) 0.005(3)
C29 0.037(5) 0.040(5) 0.061(6) 0.007(4) -0.006(4) 0.006(4)
C30 0.055(6) 0.037(5) 0.070(7) -0.004(5) -0.014(5) 0.008(4)
C31 0.038(5) 0.033(5) 0.104(9) 0.004(6) 0.007(6) 0.003(4)
C32 0.049(6) 0.041(6) 0.093(9) 0.022(6) 0.000(6) -0.001(5)
C33 0.051(6) 0.035(5) 0.074(7) 0.015(5) 0.012(5) 0.009(4)
C34 0.026(4) 0.039(5) 0.033(4) 0.006(3) 0.004(3) 0.010(3)
C35 0.030(5) 0.037(5) 0.056(5) 0.010(4) 0.001(4) 0.009(4)
C36 0.035(5) 0.042(5) 0.045(5) 0.014(4) 0.006(4) 0.015(4)
C37 0.027(4) 0.042(5) 0.026(4) 0.008(3) 0.007(3) 0.010(3)
C38 0.029(4) 0.043(5) 0.033(4) 0.017(4) 0.011(3) 0.014(4)
C39 0.022(4) 0.045(5) 0.035(4) 0.017(4) 0.010(3) 0.006(3)
C40 0.033(5) 0.065(6) 0.037(5) 0.014(4) 0.007(4) 0.007(4)
C41 0.024(4) 0.087(7) 0.051(6) 0.030(5) 0.004(4) 0.008(5)
C42 0.032(5) 0.056(6) 0.061(6) 0.024(5) 0.002(4) 0.008(4)
C43 0.028(5) 0.051(5) 0.063(6) 0.010(5) 0.002(4) 0.009(4)
C44 0.026(4) 0.033(4) 0.042(5) 0.000(4) -0.006(4) 0.002(3)
C45 0.026(4) 0.049(5) 0.028(4) 0.021(4) 0.004(3) -0.004(3)
C46 0.036(5) 0.058(6) 0.053(6) 0.036(5) 0.006(4) -0.013(4)
C47 0.029(5) 0.062(6) 0.053(5) 0.039(5) 0.004(4) 0.000(4)
C48 0.023(4) 0.046(5) 0.035(4) 0.023(4) 0.004(3) -0.004(3)
C49 0.025(4) 0.060(5) 0.026(4) 0.023(4) -0.001(3) 0.005(4)
C50 0.022(4) 0.045(5) 0.046(5) 0.022(4) 0.008(3) 0.000(3)
C51 0.036(5) 0.051(5) 0.028(4) 0.012(4) 0.001(3) -0.001(4)
C52 0.049(5) 0.037(5) 0.040(5) 0.016(4) 0.004(4) 0.007(4)
C53 0.035(4) 0.032(4) 0.024(4) 0.007(3) 0.006(3) 0.001(3)
C54 0.037(4) 0.038(5) 0.026(4) 0.011(4) 0.007(3) 0.009(4)
C55 0.030(4) 0.038(4) 0.030(4) 0.007(3) 0.010(3) 0.005(3)
C56 0.027(4) 0.033(4) 0.034(4) 0.016(3) 0.006(3) 0.001(3)
C57 0.026(4) 0.047(5) 0.028(4) 0.022(3) 0.006(3) 0.007(3)
C58 0.024(4) 0.047(5) 0.036(4) 0.023(4) 0.000(3) 0.008(3)
C59 0.015(4) 0.047(5) 0.034(4) 0.020(4) -0.001(3) -0.003(3)
C60 0.023(4) 0.031(4) 0.034(4) 0.008(3) 0.007(3) -0.003(3)
C61 0.028(4) 0.040(4) 0.032(4) 0.016(3) 0.009(3) 0.004(3)
C62 0.030(4) 0.039(4) 0.027(4) 0.016(3) 0.000(3) -0.007(3)
C63 0.023(4) 0.031(4) 0.064(6) 0.018(4) 0.006(4) -0.001(3)
C64 0.029(4) 0.033(4) 0.056(5) 0.012(4) 0.014(4) -0.003(3)
C65 0.026(4) 0.044(5) 0.037(4) 0.021(4) 0.006(3) 0.002(3)
C66 0.024(4) 0.048(5) 0.037(5) 0.019(4) 0.006(4) -0.004(4)
C67 0.037(5) 0.051(5) 0.044(5) 0.005(4) 0.015(4) -0.005(4)
C68 0.024(4) 0.065(6) 0.043(5) 0.007(4) 0.015(4) -0.001(4)
C69 0.030(4) 0.040(5) 0.034(4) 0.010(4) 0.004(3) 0.007(4)
C70 0.031(5) 0.045(5) 0.048(5) 0.007(4) -0.003(4) 0.010(4)
C71 0.046(5) 0.041(5) 0.045(5) -0.007(4) -0.012(4) 0.005(4)
C72 0.034(5) 0.040(5) 0.040(5) 0.006(4) -0.005(4) 0.001(4)
C73 0.039(5) 0.035(5) 0.048(5) -0.001(4) 0.004(4) 0.003(4)
C74 0.039(5) 0.041(5) 0.041(5) -0.002(4) -0.010(4) 0.014(4)
C75 0.032(5) 0.039(5) 0.074(7) 0.004(5) -0.003(4) 0.002(4)
C76 0.045(6) 0.046(6) 0.059(7) -0.002(5) -0.013(5) -0.007(4)
C77 0.049(6) 0.031(5) 0.067(7) -0.010(5) -0.030(5) 0.005(5)
C78 0.065(7) 0.044(5) 0.041(5) -0.003(4) -0.011(5) 0.023(5)
C79 0.053(6) 0.039(5) 0.054(6) 0.008(4) -0.014(5) 0.008(4)
C80 0.037(5) 0.040(5) 0.050(5) 0.004(4) 0.007(4) 0.008(4)
C81 0.041(5) 0.042(5) 0.054(6) -0.008(4) -0.003(4) 0.014(4)
C82 0.036(5) 0.046(5) 0.047(5) -0.006(4) -0.002(4) 0.007(4)
C83 0.021(4) 0.046(5) 0.038(4) 0.004(4) 0.005(3) 0.003(3)
C84 0.021(4) 0.049(5) 0.040(5) 0.004(4) 0.007(3) 0.003(4)
C85 0.030(5) 0.053(5) 0.049(5) -0.008(4) 0.018(4) 0.000(4)
C86 0.040(5) 0.050(6) 0.075(7) 0.010(5) 0.018(5) 0.012(4)
C87 0.042(6) 0.059(7) 0.092(8) 0.009(6) 0.010(6) 0.014(5)
C88 0.047(6) 0.079(8) 0.081(8) 0.008(7) 0.019(6) 0.022(6)
C89 0.045(6) 0.105(10) 0.056(7) -0.020(7) 0.026(5) -0.003(6)
C90 0.040(5) 0.076(7) 0.049(6) 0.010(5) 0.013(4) -0.002(5)
C91 0.011(4) 0.049(5) 0.041(5) 0.006(4) 0.006(3) 0.000(3)
C92 0.029(5) 0.051(5) 0.046(5) 0.003(4) 0.010(4) -0.004(4)
C93 0.026(4) 0.038(5) 0.044(5) -0.002(4) 0.006(4) -0.008(4)
C94 0.032(4) 0.023(4) 0.035(4) 0.004(3) 0.015(3) -0.007(3)
C95 0.030(4) 0.033(4) 0.031(4) 0.003(3) 0.006(3) -0.001(3)
C96 0.042(5) 0.037(5) 0.059(6) 0.005(4) 0.030(4) 0.003(4)
C97 0.054(6) 0.041(5) 0.044(5) -0.002(4) 0.016(4) -0.006(4)
C98 0.043(5) 0.060(6) 0.049(6) -0.002(5) 0.018(4) -0.001(5)
C99 0.059(6) 0.050(6) 0.052(6) -0.013(5) 0.031(5) -0.013(5)
C100 0.066(7) 0.026(5) 0.097(9) 0.006(5) 0.040(6) -0.010(4)
C101 0.062(6) 0.039(5) 0.058(6) 0.006(4) 0.022(5) 0.009(4)
C102 0.032(4) 0.024(4) 0.051(5) 0.011(4) 0.016(4) 0.001(3)
C103 0.045(5) 0.037(5) 0.052(5) -0.003(4) 0.014(4) 0.006(4)
C105 0.024(4) 0.045(5) 0.062(6) 0.001(4) 0.015(4) 0.007(4)
C106 0.024(4) 0.033(4) 0.037(4) 0.007(3) 0.006(3) -0.003(3)
C107 0.030(4) 0.051(5) 0.040(5) 0.020(4) 0.010(4) 0.013(4)
C108 0.033(5) 0.044(5) 0.039(5) 0.011(4) 0.010(4) 0.014(4)
C109 0.046(5) 0.071(7) 0.051(6) 0.032(5) 0.015(4) 0.024(5)
C110 0.074(8) 0.110(10) 0.092(9) 0.066(8) 0.028(7) 0.047(8)
C111 0.056(7) 0.095(9) 0.087(9) 0.034(7) 0.015(6) 0.045(7)
C112 0.032(5) 0.071(7) 0.095(8) 0.028(6) 0.021(5) 0.008(5)
C113 0.041(5) 0.039(5) 0.066(6) 0.010(4) 0.009(4) 0.001(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 1.863(5) . ?
Al1 O1A 1.972(6) . ?
Al1 N1 1.995(7) . ?
Al1 N3 2.004(6) . ?
Al1 N4 2.011(7) . ?
Al1 N2 2.024(6) . ?
Al2 O3 1.860(5) . ?
Al2 O2A 1.984(6) . ?
Al2 N9 1.995(6) . ?
Al2 N8 1.999(7) . ?
Al2 N10 2.007(6) . ?
Al2 N7 2.025(6) . ?
N1 C4 1.367(10) . ?
N1 C1 1.383(10) . ?
N2 C12 1.356(10) . ?
N2 C15 1.369(10) . ?
N3 C23 1.354(9) . ?
N3 C26 1.364(10) . ?
N4 C34 1.354(10) . ?
N4 C37 1.416(10) . ?
N5 C45 1.364(10) . ?
N5 C48 1.381(10) . ?
N6 C60 1.376(9) . ?
N6 C57 1.388(9) . ?
N6 H6A 0.88 . ?
N7 C69 1.364(10) . ?
N7 C72 1.376(11) . ?
N8 C80 1.360(11) . ?
N8 C83 1.400(10) . ?
N9 C94 1.354(10) . ?
N9 C91 1.405(10) . ?
N10 C102 1.349(10) . ?
N10 C106 1.376(10) . ?
O1 C54 1.291(9) . ?
O2 C54 1.225(10) . ?
O3 C66 1.309(10) . ?
O4 C66 1.217(10) . ?
C1 C38 1.402(11) . ?
C1 C2 1.430(12) . ?
C2 C3 1.337(12) . ?
C2 H2A 0.95 . ?
C3 C4 1.428(11) . ?
C3 H3A 0.95 . ?
C4 C5 1.398(11) . ?
C5 C12 1.402(12) . ?
C5 C6 1.469(11) . ?
C6 C11 1.337(13) . ?
C6 C7 1.412(14) . ?
C7 C8 1.399(15) . ?
C7 H7A 0.95 . ?
C8 C9 1.39(2) . ?
C8 H8A 0.95 . ?
C9 C10 1.324(18) . ?
C9 H9A 0.95 . ?
C10 C11 1.409(15) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
C12 C13 1.461(11) . ?
C13 C14 1.332(12) . ?
C13 H13A 0.95 . ?
C14 C15 1.441(11) . ?
C14 H14A 0.95 . ?
C15 C16 1.395(12) . ?
C17 C18 1.349(12) . ?
C17 C22 1.395(13) . ?
C17 C16 1.522(11) . ?
C16 C23 1.406(11) . ?
C18 C19 1.382(14) . ?
C18 H18A 0.95 . ?
C19 C20 1.369(17) . ?
C19 H19A 0.95 . ?
C20 C21 1.312(18) . ?
C20 H20A 0.95 . ?
C21 C22 1.370(16) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.429(11) . ?
C24 C25 1.328(12) . ?
C24 H24A 0.95 . ?
C25 C26 1.431(11) . ?
C25 H25A 0.95 . ?
C26 C27 1.397(11) . ?
C27 C34 1.415(11) . ?
C27 C28 1.486(12) . ?
C28 C29 1.392(13) . ?
C28 C33 1.402(14) . ?
C29 C30 1.413(13) . ?
C29 H29A 0.95 . ?
C30 C31 1.370(16) . ?
C30 H30A 0.95 . ?
C31 C32 1.324(16) . ?
C31 H31A 0.95 . ?
C32 C33 1.417(14) . ?
C32 H32A 0.95 . ?
C33 H33A 0.95 . ?
C34 C35 1.433(11) . ?
C35 C36 1.343(12) . ?
C35 H35A 0.95 . ?
C36 C37 1.439(11) . ?
C36 H36A 0.95 . ?
C37 C38 1.378(11) . ?
C38 C39 1.515(11) . ?
C39 C44 1.381(12) . ?
C39 C40 1.390(12) . ?
C40 C41 1.369(12) . ?
C40 H40A 0.95 . ?
C41 C42 1.337(14) . ?
C41 H41A 0.95 . ?
C42 C43 1.398(14) . ?
C42 H42A 0.95 . ?
C43 C44 1.376(12) . ?
C43 H43A 0.95 . ?
C44 H44A 0.95 . ?
C45 C61 1.394(11) 2_675 ?
C45 C46 1.451(11) . ?
C46 C47 1.326(12) . ?
C46 H46A 0.95 . ?
C47 C48 1.438(11) . ?
C47 H47A 0.95 . ?
C48 C49 1.423(11) . ?
C49 C57 1.386(11) . ?
C49 C50 1.475(11) . ?
C50 C51 1.359(12) . ?
C50 C56 1.420(11) . ?
C51 C52 1.380(12) . ?
C51 H51A 0.95 . ?
C52 C53 1.386(11) . ?
C52 H52A 0.95 . ?
C53 C55 1.427(11) . ?
C53 C54 1.501(11) . ?
C55 C56 1.368(11) . ?
C55 H55A 0.95 . ?
C56 H56A 0.95 . ?
C57 C58 1.426(11) . ?
C58 C59 1.358(11) . ?
C58 H58A 0.95 . ?
C59 C60 1.429(10) . ?
C59 H59A 0.95 . ?
C60 C61 1.397(11) . ?
C61 C45 1.394(11) 2_675 ?
C61 C62 1.512(11) . ?
C62 C63 1.358(12) . ?
C62 C68 1.422(12) . ?
C63 C64 1.381(11) . ?
C63 H63A 0.95 . ?
C64 C65 1.408(12) . ?
C64 H64A 0.95 . ?
C65 C67 1.396(12) . ?
C65 C66 1.487(11) . ?
C67 C68 1.368(12) . ?
C67 H67A 0.95 . ?
C68 H68A 0.95 . ?
C69 C107 1.387(12) . ?
C69 C70 1.426(12) . ?
C70 C71 1.340(13) . ?
C70 H70A 0.95 . ?
C71 C72 1.453(12) . ?
C71 H71A 0.95 . ?
C72 C73 1.371(12) . ?
C73 C80 1.419(12) . ?
C73 C74 1.489(12) . ?
C74 C79 1.379(15) . ?
C74 C75 1.406(14) . ?
C75 C76 1.392(13) . ?
C75 H75A 0.95 . ?
C76 C77 1.343(17) . ?
C76 H76A 0.95 . ?
C77 C78 1.427(17) . ?
C77 H77A 0.95 . ?
C78 C79 1.386(13) . ?
C78 H78A 0.95 . ?
C79 H79A 0.95 . ?
C80 C81 1.433(12) . ?
C81 C82 1.359(13) . ?
C81 H81A 0.95 . ?
C82 C83 1.454(12) . ?
C82 H82A 0.95 . ?
C83 C84 1.385(11) . ?
C84 C91 1.363(12) . ?
C84 C85 1.514(12) . ?
C85 C90 1.380(14) . ?
C85 C86 1.430(14) . ?
C86 C87 1.377(14) . ?
C86 H86A 0.95 . ?
C87 C88 1.346(17) . ?
C87 H87A 0.95 . ?
C88 C89 1.354(18) . ?
C88 H88A 0.95 . ?
C89 C90 1.411(15) . ?
C89 H89A 0.95 . ?
C90 H90A 0.95 . ?
C91 C92 1.431(12) . ?
C92 C93 1.332(12) . ?
C92 H92A 0.95 . ?
C93 C94 1.427(11) . ?
C93 H93A 0.95 . ?
C94 C95 1.416(11) . ?
C95 C102 1.403(11) . ?
C95 C96 1.482(12) . ?
C96 C97 1.385(14) . ?
C96 C101 1.394(13) . ?
C97 C98 1.426(13) . ?
C97 H97A 0.95 . ?
C98 C99 1.334(15) . ?
C98 H98A 0.95 . ?
C99 C100 1.384(16) . ?
C99 H99A 0.95 . ?
C100 C101 1.355(14) . ?
C100 H10B 0.95 . ?
C101 H10C 0.95 . ?
C102 C103 1.459(12) . ?
C103 C105 1.317(13) . ?
C103 H10D 0.95 . ?
C105 C106 1.446(12) . ?
C105 H10E 0.95 . ?
C106 C107 1.380(12) . ?
C107 C108 1.536(11) . ?
C108 C109 1.363(12) . ?
C108 C113 1.379(13) . ?
C109 C110 1.414(14) . ?
C109 H10F 0.95 . ?
C110 C111 1.383(18) . ?
C110 H11B 0.95 . ?
C111 C112 1.366(16) . ?
C111 H11C 0.95 . ?
C112 C113 1.373(14) . ?
C112 H11D 0.95 . ?
C113 H11E 0.95 . ?
C50A Cl2 1.687(5) . ?
C50A Cl1 1.687(5) . ?
C50A H50D 0.99 . ?
C50A H50E 0.99 . ?
C50B Cl1A 1.688(5) . ?
C50B Cl2A 1.688(5) . ?
C50B H50F 0.99 . ?
C50B H50G 0.99 . ?
S1A O1A 1.509(6) . ?
S1A C1A 1.750(10) . ?
S1A C2A 1.761(12) . ?
C1A H1AA 0.98 . ?
C1A H1AB 0.98 . ?
C1A H1AC 0.98 . ?
C2A H2AA 0.98 . ?
C2A H2AB 0.98 . ?
C2A H2AC 0.98 . ?
S2A O2A 1.498(6) . ?
S2A C4A 1.766(14) . ?
S2A C3A 1.839(18) . ?
C3A H3AG 0.98 . ?
C3A H3AH 0.98 . ?
C3A H3AI 0.98 . ?
C4A H4AH 0.98 . ?
C4A H4AI 0.98 . ?
C4A H4AJ 0.98 . ?
S2S O2S 1.516(9) . ?
S2S C2S 1.758(9) . ?
S2S C3S 1.763(9) . ?
C2S H2SA 0.98 . ?
C2S H2SB 0.98 . ?
C2S H2SC 0.98 . ?
C3S H3SA 0.98 . ?
C3S H3SB 0.98 . ?
C3S H3SC 0.98 . ?
S3S O3S 1.539(9) . ?
S3S C4S 1.762(9) . ?
S3S C5S 1.774(9) . ?
C4S H4SA 0.98 . ?
C4S H4SB 0.98 . ?
C4S H4SC 0.98 . ?
C5S H5SA 0.98 . ?
C5S H5SB 0.98 . ?
C5S H5SC 0.98 . ?
S4S O4S 1.510(10) . ?
S4S C6S 1.738(10) . ?
S4S C7S 1.748(10) . ?
C6S H6SA 0.98 . ?
C6S H6SB 0.98 . ?
C6S H6SC 0.98 . ?
C7S H7SA 0.98 . ?
C7S H7SB 0.98 . ?
C7S H7SC 0.98 . ?
S4S' O4S' 1.5102(11) . ?
S4S' C6S' 1.7501(11) . ?
S4S' C7S' 1.7501(12) . ?
C6S' H6SD 0.98 . ?
C6S' H6SE 0.98 . ?
C6S' H6SF 0.98 . ?
C7S' H7SD 0.98 . ?
C7S' H7SE 0.98 . ?
C7S' H7SF 0.98 . ?
S5S O5S 1.516(9) . ?
S5S C8S 1.749(9) . ?
S5S C9S 1.755(9) . ?
C8S H8SA 0.98 . ?
C8S H8SB 0.98 . ?
C8S H8SC 0.98 . ?
C9S H9SA 0.98 . ?
C9S H9SB 0.98 . ?
C9S H9SC 0.98 . ?

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 O1A 177.8(2) . . ?
O1 Al1 N1 91.9(2) . . ?
O1A Al1 N1 87.6(2) . . ?
O1 Al1 N3 90.3(2) . . ?
O1A Al1 N3 90.2(2) . . ?
N1 Al1 N3 177.8(3) . . ?
O1 Al1 N4 90.0(2) . . ?
O1A Al1 N4 87.9(2) . . ?
N1 Al1 N4 90.1(3) . . ?
N3 Al1 N4 89.6(3) . . ?
O1 Al1 N2 93.9(2) . . ?
O1A Al1 N2 88.2(2) . . ?
N1 Al1 N2 90.1(3) . . ?
N3 Al1 N2 89.9(3) . . ?
N4 Al1 N2 176.0(3) . . ?
O3 Al2 O2A 178.6(3) . . ?
O3 Al2 N9 94.8(2) . . ?
O2A Al2 N9 86.6(3) . . ?
O3 Al2 N8 91.0(3) . . ?
O2A Al2 N8 89.2(3) . . ?
N9 Al2 N8 91.0(3) . . ?
O3 Al2 N10 92.3(3) . . ?
O2A Al2 N10 87.5(2) . . ?
N9 Al2 N10 89.1(3) . . ?
N8 Al2 N10 176.7(3) . . ?
O3 Al2 N7 91.2(3) . . ?
O2A Al2 N7 87.4(3) . . ?
N9 Al2 N7 173.9(3) . . ?
N8 Al2 N7 89.3(3) . . ?
N10 Al2 N7 90.3(3) . . ?
C4 N1 C1 105.3(6) . . ?
C4 N1 Al1 127.2(5) . . ?
C1 N1 Al1 127.2(5) . . ?
C12 N2 C15 106.9(6) . . ?
C12 N2 Al1 126.4(5) . . ?
C15 N2 Al1 126.7(5) . . ?
C23 N3 C26 106.0(6) . . ?
C23 N3 Al1 127.3(5) . . ?
C26 N3 Al1 126.6(5) . . ?
C34 N4 C37 105.4(6) . . ?
C34 N4 Al1 128.7(5) . . ?
C37 N4 Al1 125.5(5) . . ?
C45 N5 C48 106.5(6) . . ?
C60 N6 C57 108.0(6) . . ?
C60 N6 H6A 126 . . ?
C57 N6 H6A 126 . . ?
C69 N7 C72 106.3(6) . . ?
C69 N7 Al2 126.8(5) . . ?
C72 N7 Al2 126.8(5) . . ?
C80 N8 C83 106.4(6) . . ?
C80 N8 Al2 127.9(5) . . ?
C83 N8 Al2 125.7(5) . . ?
C94 N9 C91 105.2(6) . . ?
C94 N9 Al2 128.4(5) . . ?
C91 N9 Al2 126.4(5) . . ?
C102 N10 C106 106.9(6) . . ?
C102 N10 Al2 126.3(5) . . ?
C106 N10 Al2 125.9(5) . . ?
C54 O1 Al1 134.6(5) . . ?
C66 O3 Al2 131.4(5) . . ?
N1 C1 C38 125.0(7) . . ?
N1 C1 C2 110.1(7) . . ?
C38 C1 C2 124.8(7) . . ?
C3 C2 C1 106.7(7) . . ?
C3 C2 H2A 126.7 . . ?
C1 C2 H2A 126.7 . . ?
C2 C3 C4 107.9(7) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
N1 C4 C5 126.3(7) . . ?
N1 C4 C3 110.0(7) . . ?
C5 C4 C3 123.7(7) . . ?
C12 C5 C4 123.2(7) . . ?
C12 C5 C6 118.2(7) . . ?
C4 C5 C6 118.3(7) . . ?
C11 C6 C7 116.5(9) . . ?
C11 C6 C5 123.3(9) . . ?
C7 C6 C5 119.9(8) . . ?
C8 C7 C6 122.9(12) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C9 C8 C7 116.1(13) . . ?
C9 C8 H8A 121.9 . . ?
C7 C8 H8A 121.9 . . ?
C10 C9 C8 122.5(11) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C9 C10 C11 119.6(11) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C6 C11 C10 122.3(11) . . ?
C6 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
N2 C12 C5 126.6(7) . . ?
N2 C12 C13 109.1(7) . . ?
C5 C12 C13 124.3(7) . . ?
C14 C13 C12 107.2(7) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
C13 C14 C15 107.2(7) . . ?
C13 C14 H14A 126.4 . . ?
C15 C14 H14A 126.4 . . ?
N2 C15 C16 125.0(7) . . ?
N2 C15 C14 109.7(7) . . ?
C16 C15 C14 125.2(7) . . ?
C18 C17 C22 117.6(8) . . ?
C18 C17 C16 123.4(7) . . ?
C22 C17 C16 118.9(8) . . ?
C15 C16 C23 125.0(7) . . ?
C15 C16 C17 118.1(7) . . ?
C23 C16 C17 116.9(7) . . ?
C17 C18 C19 120.6(9) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 121.2(11) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 117.8(10) . . ?
C21 C20 H20A 121.1 . . ?
C19 C20 H20A 121.1 . . ?
C20 C21 C22 123.2(11) . . ?
C20 C21 H21A 118.4 . . ?
C22 C21 H21A 118.4 . . ?
C21 C22 C17 119.5(11) . . ?
C21 C22 H22A 120.2 . . ?
C17 C22 H22A 120.2 . . ?
N3 C23 C16 125.2(7) . . ?
N3 C23 C24 110.4(6) . . ?
C16 C23 C24 124.3(7) . . ?
C25 C24 C23 106.6(7) . . ?
C25 C24 H24A 126.7 . . ?
C23 C24 H24A 126.7 . . ?
C24 C25 C26 107.7(7) . . ?
C24 C25 H25A 126.2 . . ?
C26 C25 H25A 126.2 . . ?
N3 C26 C27 126.9(7) . . ?
N3 C26 C25 109.3(6) . . ?
C27 C26 C25 123.6(7) . . ?
C26 C27 C34 123.4(7) . . ?
C26 C27 C28 118.7(7) . . ?
C34 C27 C28 117.8(7) . . ?
C29 C28 C33 119.0(8) . . ?
C29 C28 C27 119.9(8) . . ?
C33 C28 C27 121.0(8) . . ?
C28 C29 C30 120.1(10) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 119.5(10) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C32 C31 C30 121.0(9) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 C33 122.0(11) . . ?
C31 C32 H32A 119 . . ?
C33 C32 H32A 119 . . ?
C28 C33 C32 118.3(10) . . ?
C28 C33 H33A 120.9 . . ?
C32 C33 H33A 120.9 . . ?
N4 C34 C27 124.4(7) . . ?
N4 C34 C35 111.6(7) . . ?
C27 C34 C35 123.8(8) . . ?
C36 C35 C34 106.3(7) . . ?
C36 C35 H35A 126.8 . . ?
C34 C35 H35A 126.8 . . ?
C35 C36 C37 108.5(7) . . ?
C35 C36 H36A 125.8 . . ?
C37 C36 H36A 125.8 . . ?
C38 C37 N4 125.6(7) . . ?
C38 C37 C36 126.2(7) . . ?
N4 C37 C36 108.0(7) . . ?
C37 C38 C1 124.4(7) . . ?
C37 C38 C39 117.3(7) . . ?
C1 C38 C39 118.3(7) . . ?
C44 C39 C40 119.0(7) . . ?
C44 C39 C38 121.6(7) . . ?
C40 C39 C38 119.3(7) . . ?
C41 C40 C39 119.7(9) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C42 C41 C40 121.8(10) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C43 119.6(8) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 119.7(9) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C39 120.2(8) . . ?
C43 C44 H44A 119.9 . . ?
C39 C44 H44A 119.9 . . ?
N5 C45 C61 126.0(7) . 2_675 ?
N5 C45 C46 109.3(6) . . ?
C61 C45 C46 124.6(7) 2_675 . ?
C47 C46 C45 107.2(7) . . ?
C47 C46 H46A 126.4 . . ?
C45 C46 H46A 126.4 . . ?
C46 C47 C48 108.0(7) . . ?
C46 C47 H47A 126 . . ?
C48 C47 H47A 126 . . ?
N5 C48 C49 126.1(7) . . ?
N5 C48 C47 108.9(6) . . ?
C49 C48 C47 124.9(7) . . ?
C57 C49 C48 125.3(7) . . ?
C57 C49 C50 118.3(7) . . ?
C48 C49 C50 116.4(7) . . ?
C51 C50 C56 117.7(7) . . ?
C51 C50 C49 123.6(8) . . ?
C56 C50 C49 118.7(7) . . ?
C50 C51 C52 122.5(8) . . ?
C50 C51 H51A 118.8 . . ?
C52 C51 H51A 118.8 . . ?
C51 C52 C53 120.4(8) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C52 C53 C55 118.5(7) . . ?
C52 C53 C54 121.3(7) . . ?
C55 C53 C54 120.2(7) . . ?
O2 C54 O1 125.9(7) . . ?
O2 C54 C53 119.8(7) . . ?
O1 C54 C53 114.3(7) . . ?
C56 C55 C53 119.5(7) . . ?
C56 C55 H55A 120.2 . . ?
C53 C55 H55A 120.2 . . ?
C55 C56 C50 121.5(7) . . ?
C55 C56 H56A 119.3 . . ?
C50 C56 H56A 119.3 . . ?
N6 C57 C49 126.2(7) . . ?
N6 C57 C58 108.0(6) . . ?
C49 C57 C58 125.8(7) . . ?
C59 C58 C57 107.9(6) . . ?
C59 C58 H58A 126 . . ?
C57 C58 H58A 126 . . ?
C58 C59 C60 107.8(6) . . ?
C58 C59 H59A 126.1 . . ?
C60 C59 H59A 126.1 . . ?
N6 C60 C61 126.0(7) . . ?
N6 C60 C59 108.3(6) . . ?
C61 C60 C59 125.7(7) . . ?
C45 C61 C60 124.8(7) 2_675 . ?
C45 C61 C62 118.6(6) 2_675 . ?
C60 C61 C62 116.6(6) . . ?
C63 C62 C68 118.9(7) . . ?
C63 C62 C61 121.7(7) . . ?
C68 C62 C61 119.4(7) . . ?
C62 C63 C64 120.9(8) . . ?
C62 C63 H63A 119.6 . . ?
C64 C63 H63A 119.6 . . ?
C63 C64 C65 121.3(8) . . ?
C63 C64 H64A 119.3 . . ?
C65 C64 H64A 119.3 . . ?
C67 C65 C64 117.1(7) . . ?
C67 C65 C66 120.1(8) . . ?
C64 C65 C66 122.7(7) . . ?
O4 C66 O3 123.7(7) . . ?
O4 C66 C65 120.3(7) . . ?
O3 C66 C65 116.0(7) . . ?
C68 C67 C65 121.5(8) . . ?
C68 C67 H67A 119.2 . . ?
C65 C67 H67A 119.2 . . ?
C67 C68 C62 120.0(8) . . ?
C67 C68 H68A 120 . . ?
C62 C68 H68A 120 . . ?
N7 C69 C107 125.1(7) . . ?
N7 C69 C70 109.9(7) . . ?
C107 C69 C70 125.0(7) . . ?
C71 C70 C69 108.0(7) . . ?
C71 C70 H70A 126 . . ?
C69 C70 H70A 126 . . ?
C70 C71 C72 106.5(8) . . ?
C70 C71 H71A 126.8 . . ?
C72 C71 H71A 126.8 . . ?
C73 C72 N7 126.2(7) . . ?
C73 C72 C71 124.7(8) . . ?
N7 C72 C71 109.2(7) . . ?
C72 C73 C80 123.9(8) . . ?
C72 C73 C74 119.2(7) . . ?
C80 C73 C74 116.7(8) . . ?
C79 C74 C75 119.3(8) . . ?
C79 C74 C73 121.5(9) . . ?
C75 C74 C73 119.2(9) . . ?
C76 C75 C74 119.6(10) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C77 C76 C75 121.3(11) . . ?
C77 C76 H76A 119.3 . . ?
C75 C76 H76A 119.3 . . ?
C76 C77 C78 120.0(9) . . ?
C76 C77 H77A 120 . . ?
C78 C77 H77A 120 . . ?
C79 C78 C77 118.8(11) . . ?
C79 C78 H78A 120.6 . . ?
C77 C78 H78A 120.6 . . ?
C78 C79 C74 121.0(11) . . ?
C78 C79 H79A 119.5 . . ?
C74 C79 H79A 119.5 . . ?
N8 C80 C73 125.1(8) . . ?
N8 C80 C81 110.7(7) . . ?
C73 C80 C81 124.0(8) . . ?
C82 C81 C80 107.3(8) . . ?
C82 C81 H81A 126.4 . . ?
C80 C81 H81A 126.4 . . ?
C81 C82 C83 106.9(8) . . ?
C81 C82 H82A 126.5 . . ?
C83 C82 H82A 126.5 . . ?
C84 C83 N8 125.7(7) . . ?
C84 C83 C82 125.7(7) . . ?
N8 C83 C82 108.6(7) . . ?
C91 C84 C83 125.7(7) . . ?
C91 C84 C85 118.6(7) . . ?
C83 C84 C85 115.7(7) . . ?
C90 C85 C86 118.6(9) . . ?
C90 C85 C84 120.3(9) . . ?
C86 C85 C84 121.0(8) . . ?
C87 C86 C85 119.1(10) . . ?
C87 C86 H86A 120.5 . . ?
C85 C86 H86A 120.5 . . ?
C88 C87 C86 121.6(12) . . ?
C88 C87 H87A 119.2 . . ?
C86 C87 H87A 119.2 . . ?
C87 C88 C89 120.6(11) . . ?
C87 C88 H88A 119.7 . . ?
C89 C88 H88A 119.7 . . ?
C88 C89 C90 120.7(11) . . ?
C88 C89 H89A 119.6 . . ?
C90 C89 H89A 119.6 . . ?
C85 C90 C89 119.3(11) . . ?
C85 C90 H90A 120.4 . . ?
C89 C90 H90A 120.4 . . ?
C84 C91 N9 125.1(7) . . ?
C84 C91 C92 125.7(7) . . ?
N9 C91 C92 109.1(7) . . ?
C93 C92 C91 107.2(7) . . ?
C93 C92 H92A 126.4 . . ?
C91 C92 H92A 126.4 . . ?
C92 C93 C94 107.8(7) . . ?
C92 C93 H93A 126.1 . . ?
C94 C93 H93A 126.1 . . ?
N9 C94 C95 125.2(7) . . ?
N9 C94 C93 110.7(7) . . ?
C95 C94 C93 124.1(7) . . ?
C102 C95 C94 122.1(7) . . ?
C102 C95 C96 119.2(7) . . ?
C94 C95 C96 118.6(7) . . ?
C97 C96 C101 117.4(8) . . ?
C97 C96 C95 121.6(8) . . ?
C101 C96 C95 120.9(9) . . ?
C96 C97 C98 119.7(9) . . ?
C96 C97 H97A 120.1 . . ?
C98 C97 H97A 120.1 . . ?
C99 C98 C97 120.6(10) . . ?
C99 C98 H98A 119.7 . . ?
C97 C98 H98A 119.7 . . ?
C98 C99 C100 119.9(9) . . ?
C98 C99 H99A 120.1 . . ?
C100 C99 H99A 120.1 . . ?
C101 C100 C99 120.3(10) . . ?
C101 C100 H10B 119.8 . . ?
C99 C100 H10B 119.8 . . ?
C100 C101 C96 121.9(10) . . ?
C100 C101 H10C 119.1 . . ?
C96 C101 H10C 119.1 . . ?
N10 C102 C95 126.8(7) . . ?
N10 C102 C103 109.3(7) . . ?
C95 C102 C103 123.7(7) . . ?
C105 C103 C102 107.2(8) . . ?
C105 C103 H10D 126.4 . . ?
C102 C103 H10D 126.4 . . ?
C103 C105 C106 107.7(7) . . ?
C103 C105 H10E 126.1 . . ?
C106 C105 H10E 126.1 . . ?
N10 C106 C107 126.2(7) . . ?
N10 C106 C105 108.8(7) . . ?
C107 C106 C105 124.9(7) . . ?
C106 C107 C69 125.2(7) . . ?
C106 C107 C108 116.8(7) . . ?
C69 C107 C108 117.9(7) . . ?
C109 C108 C113 121.2(8) . . ?
C109 C108 C107 119.8(8) . . ?
C113 C108 C107 118.9(8) . . ?
C108 C109 C110 118.3(10) . . ?
C108 C109 H10F 120.8 . . ?
C110 C109 H10F 120.8 . . ?
C111 C110 C109 120.7(11) . . ?
C111 C110 H11B 119.7 . . ?
C109 C110 H11B 119.7 . . ?
C112 C111 C110 118.7(10) . . ?
C112 C111 H11C 120.6 . . ?
C110 C111 H11D 120.6 . . ?
C111 C112 C113 121.5(10) . . ?
C111 C112 H11C 119.3 . . ?
C113 C112 H11E 119.3 . . ?
C112 C113 C108 119.5(9) . . ?
C112 C113 H11D 120.2 . . ?
C108 C113 H11D 120.2 . . ?
Cl2 C50A Cl1 109.64(9) . . ?
Cl2 C50A H50D 109.7 . . ?
Cl1 C50A H50D 109.7 . . ?
Cl2 C50A H50E 109.7 . . ?
Cl1 C50A H50E 109.7 . . ?
H50D C50A H50E 108.2 . . ?
Cl1A C50B Cl2A 109.46(9) . . ?
Cl1A C50B H50F 109.8 . . ?
Cl2A C50B H50F 109.8 . . ?
Cl1A C50B H50G 109.8 . . ?
Cl2A C50B H50G 109.8 . . ?
H50F C50B H50G 108.2 . . ?
O1A S1A C1A 108.8(4) . . ?
O1A S1A C2A 103.7(5) . . ?
C1A S1A C2A 97.9(5) . . ?
S1A O1A Al1 125.3(3) . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O2A S2A C4A 106.3(5) . . ?
O2A S2A C3A 98.1(6) . . ?
C4A S2A C3A 95.2(8) . . ?
S2A O2A Al2 126.3(4) . . ?
S2A C3A H3AG 109.5 . . ?
S2A C3A H3AH 109.5 . . ?
H3AG C3A H3AH 109.5 . . ?
S2A C3A H3AI 109.5 . . ?
H3AG C3A H3AI 109.5 . . ?
H3AH C3A H3AI 109.5 . . ?
S2A C4A H4AH 109.5 . . ?
S2A C4A H4AI 109.5 . . ?
H4AH C4A H4AI 109.5 . . ?
S2A C4A H4AJ 109.5 . . ?
H4AH C4A H4AJ 109.5 . . ?
H4AI C4A H4AJ 109.5 . . ?
O2S S2S C2S 113.3(8) . . ?
O2S S2S C3S 112.3(8) . . ?
C2S S2S C3S 100.4(7) . . ?
S2S C2S H2SA 109.5 . . ?
S2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
S2S C3S H3SA 109.5 . . ?
S2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
S2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O3S S3S C4S 111.0(8) . . ?
O3S S3S C5S 109.4(8) . . ?
C4S S3S C5S 100.2(7) . . ?
S3S C4S H4SA 109.5 . . ?
S3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
S3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
S3S C5S H5SA 109.5 . . ?
S3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
S3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O4S S4S C6S 114.9(9) . . ?
O4S S4S C7S 114.2(9) . . ?
C6S S4S C7S 102.1(7) . . ?
S4S C6S H6SA 109.5 . . ?
S4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
S4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
S4S C7S H7SA 109.5 . . ?
S4S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
S4S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
O4S' S4S' C6S' 113.6(7) . . ?
O4S' S4S' C7S' 113.4(7) . . ?
C6S' S4S' C7S' 101.3(5) . . ?
S4S' C6S' H6SD 109.5 . . ?
S4S' C6S' H6SE 109.5 . . ?
H6SD C6S' H6SE 109.5 . . ?
S4S' C6S' H6SF 109.5 . . ?
H6SD C6S' H6SF 109.5 . . ?
H6SE C6S' H6SF 109.5 . . ?
S4S' C7S' H7SD 109.5 . . ?
S4S' C7S' H7SE 109.5 . . ?
H7SD C7S' H7SE 109.5 . . ?
S4S' C7S' H7SF 109.5 . . ?
H7SD C7S' H7SF 109.5 . . ?
H7SE C7S' H7SF 109.5 . . ?
O5S S5S C8S 114.9(8) . . ?
O5S S5S C9S 112.4(8) . . ?
C8S S5S C9S 100.6(7) . . ?
S5S C8S H8SA 109.5 . . ?
S5S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
S5S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
S5S C9S H9SA 109.5 . . ?
S5S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
S5S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 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 C4 96.1(6) . . . . ?
O1A Al1 N1 C4 -86.0(6) . . . . ?
N3 Al1 N1 C4 -89(7) . . . . ?
N4 Al1 N1 C4 -173.9(6) . . . . ?
N2 Al1 N1 C4 2.2(6) . . . . ?
O1 Al1 N1 C1 -76.1(6) . . . . ?
O1A Al1 N1 C1 101.8(6) . . . . ?
N3 Al1 N1 C1 98(7) . . . . ?
N4 Al1 N1 C1 13.9(6) . . . . ?
N2 Al1 N1 C1 -170.0(6) . . . . ?
O1 Al1 N2 C12 -96.5(6) . . . . ?
O1A Al1 N2 C12 83.0(6) . . . . ?
N1 Al1 N2 C12 -4.6(6) . . . . ?
N3 Al1 N2 C12 173.1(6) . . . . ?
N4 Al1 N2 C12 89(4) . . . . ?
O1 Al1 N2 C15 84.5(6) . . . . ?
O1A Al1 N2 C15 -96.1(6) . . . . ?
N1 Al1 N2 C15 176.3(6) . . . . ?
N3 Al1 N2 C15 -5.9(6) . . . . ?
N4 Al1 N2 C15 -90(4) . . . . ?
O1 Al1 N3 C23 -84.3(6) . . . . ?
O1A Al1 N3 C23 97.8(6) . . . . ?
N1 Al1 N3 C23 101(7) . . . . ?
N4 Al1 N3 C23 -174.3(6) . . . . ?
N2 Al1 N3 C23 9.6(6) . . . . ?
O1 Al1 N3 C26 92.6(6) . . . . ?
O1A Al1 N3 C26 -85.3(6) . . . . ?
N1 Al1 N3 C26 -82(7) . . . . ?
N4 Al1 N3 C26 2.6(6) . . . . ?
N2 Al1 N3 C26 -173.4(6) . . . . ?
O1 Al1 N4 C34 -92.3(7) . . . . ?
O1A Al1 N4 C34 88.2(7) . . . . ?
N1 Al1 N4 C34 175.8(7) . . . . ?
N3 Al1 N4 C34 -2.0(7) . . . . ?
N2 Al1 N4 C34 82(4) . . . . ?
O1 Al1 N4 C37 79.7(6) . . . . ?
O1A Al1 N4 C37 -99.8(6) . . . . ?
N1 Al1 N4 C37 -12.2(6) . . . . ?
N3 Al1 N4 C37 170.0(6) . . . . ?
N2 Al1 N4 C37 -106(4) . . . . ?
O3 Al2 N7 C69 93.5(7) . . . . ?
O2A Al2 N7 C69 -86.3(7) . . . . ?
N9 Al2 N7 C69 -83(3) . . . . ?
N8 Al2 N7 C69 -175.5(7) . . . . ?
N10 Al2 N7 C69 1.2(7) . . . . ?
O3 Al2 N7 C72 -84.4(7) . . . . ?
O2A Al2 N7 C72 95.8(7) . . . . ?
N9 Al2 N7 C72 99(3) . . . . ?
N8 Al2 N7 C72 6.6(7) . . . . ?
N10 Al2 N7 C72 -176.7(7) . . . . ?
O3 Al2 N8 C80 81.3(8) . . . . ?
O2A Al2 N8 C80 -97.3(8) . . . . ?
N9 Al2 N8 C80 176.1(8) . . . . ?
N10 Al2 N8 C80 -92(5) . . . . ?
N7 Al2 N8 C80 -9.9(8) . . . . ?
O3 Al2 N8 C83 -99.3(7) . . . . ?
O2A Al2 N8 C83 82.1(7) . . . . ?
N9 Al2 N8 C83 -4.4(7) . . . . ?
N10 Al2 N8 C83 87(5) . . . . ?
N7 Al2 N8 C83 169.5(7) . . . . ?
O3 Al2 N9 C94 -84.9(7) . . . . ?
O2A Al2 N9 C94 94.9(7) . . . . ?
N8 Al2 N9 C94 -176.0(7) . . . . ?
N10 Al2 N9 C94 7.3(7) . . . . ?
N7 Al2 N9 C94 92(3) . . . . ?
O3 Al2 N9 C91 98.5(6) . . . . ?
O2A Al2 N9 C91 -81.6(6) . . . . ?
N8 Al2 N9 C91 7.5(7) . . . . ?
N10 Al2 N9 C91 -169.2(6) . . . . ?
N7 Al2 N9 C91 -85(3) . . . . ?
O3 Al2 N10 C102 79.5(6) . . . . ?
O2A Al2 N10 C102 -101.9(6) . . . . ?
N9 Al2 N10 C102 -15.3(6) . . . . ?
N8 Al2 N10 C102 -107(5) . . . . ?
N7 Al2 N10 C102 170.7(6) . . . . ?
O3 Al2 N10 C106 -87.9(6) . . . . ?
O2A Al2 N10 C106 90.7(6) . . . . ?
N9 Al2 N10 C106 177.3(6) . . . . ?
N8 Al2 N10 C106 85(5) . . . . ?
N7 Al2 N10 C106 3.4(6) . . . . ?
O1A Al1 O1 C54 -88(7) . . . . ?
N1 Al1 O1 C54 -11.6(7) . . . . ?
N3 Al1 O1 C54 168.7(7) . . . . ?
N4 Al1 O1 C54 -101.7(7) . . . . ?
N2 Al1 O1 C54 78.7(7) . . . . ?
O2A Al2 O3 C66 -66(11) . . . . ?
N9 Al2 O3 C66 106.5(7) . . . . ?
N8 Al2 O3 C66 -162.4(7) . . . . ?
N10 Al2 O3 C66 17.2(7) . . . . ?
N7 Al2 O3 C66 -73.1(7) . . . . ?
C4 N1 C1 C38 179.3(7) . . . . ?
Al1 N1 C1 C38 -7.1(11) . . . . ?
C4 N1 C1 C2 1.5(8) . . . . ?
Al1 N1 C1 C2 175.0(5) . . . . ?
N1 C1 C2 C3 0.1(10) . . . . ?
C38 C1 C2 C3 -177.8(8) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C1 N1 C4 C5 175.3(8) . . . . ?
Al1 N1 C4 C5 1.7(11) . . . . ?
C1 N1 C4 C3 -2.4(8) . . . . ?
Al1 N1 C4 C3 -176.0(5) . . . . ?
C2 C3 C4 N1 2.6(10) . . . . ?
C2 C3 C4 C5 -175.2(8) . . . . ?
N1 C4 C5 C12 -4.6(13) . . . . ?
C3 C4 C5 C12 172.9(8) . . . . ?
N1 C4 C5 C6 -178.6(7) . . . . ?
C3 C4 C5 C6 -1.1(12) . . . . ?
C12 C5 C6 C11 -76.5(11) . . . . ?
C4 C5 C6 C11 97.9(11) . . . . ?
C12 C5 C6 C7 109.0(10) . . . . ?
C4 C5 C6 C7 -76.7(11) . . . . ?
C11 C6 C7 C8 -0.2(16) . . . . ?
C5 C6 C7 C8 174.6(11) . . . . ?
C6 C7 C8 C9 1.7(19) . . . . ?
C7 C8 C9 C10 -2.1(19) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C7 C6 C11 C10 -0.9(15) . . . . ?
C5 C6 C11 C10 -175.6(10) . . . . ?
C9 C10 C11 C6 0.6(18) . . . . ?
C15 N2 C12 C5 -177.2(8) . . . . ?
Al1 N2 C12 C5 3.6(11) . . . . ?
C15 N2 C12 C13 0.6(8) . . . . ?
Al1 N2 C12 C13 -178.6(5) . . . . ?
C4 C5 C12 N2 1.7(13) . . . . ?
C6 C5 C12 N2 175.7(7) . . . . ?
C4 C5 C12 C13 -175.8(8) . . . . ?
C6 C5 C12 C13 -1.8(12) . . . . ?
N2 C12 C13 C14 -0.6(10) . . . . ?
C5 C12 C13 C14 177.3(8) . . . . ?
C12 C13 C14 C15 0.3(10) . . . . ?
C12 N2 C15 C16 -179.0(7) . . . . ?
Al1 N2 C15 C16 0.2(11) . . . . ?
C12 N2 C15 C14 -0.4(9) . . . . ?
Al1 N2 C15 C14 178.7(5) . . . . ?
C13 C14 C15 N2 0.1(10) . . . . ?
C13 C14 C15 C16 178.6(8) . . . . ?
N2 C15 C16 C23 5.0(13) . . . . ?
C14 C15 C16 C23 -173.3(8) . . . . ?
N2 C15 C16 C17 -175.9(7) . . . . ?
C14 C15 C16 C17 5.8(12) . . . . ?
C18 C17 C16 C15 -74.9(11) . . . . ?
C22 C17 C16 C15 100.1(11) . . . . ?
C18 C17 C16 C23 104.3(10) . . . . ?
C22 C17 C16 C23 -80.7(11) . . . . ?
C22 C17 C18 C19 4.0(17) . . . . ?
C16 C17 C18 C19 179.1(10) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C17 1(2) . . . . ?
C18 C17 C22 C21 -4.2(19) . . . . ?
C16 C17 C22 C21 -179.5(12) . . . . ?
C26 N3 C23 C16 174.4(7) . . . . ?
Al1 N3 C23 C16 -8.1(10) . . . . ?
C26 N3 C23 C24 -2.1(8) . . . . ?
Al1 N3 C23 C24 175.3(5) . . . . ?
C15 C16 C23 N3 -0.9(12) . . . . ?
C17 C16 C23 N3 180.0(7) . . . . ?
C15 C16 C23 C24 175.2(8) . . . . ?
C17 C16 C23 C24 -3.9(11) . . . . ?
N3 C23 C24 C25 1.4(9) . . . . ?
C16 C23 C24 C25 -175.2(8) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
C23 N3 C26 C27 177.4(8) . . . . ?
Al1 N3 C26 C27 0.0(11) . . . . ?
C23 N3 C26 C25 2.1(8) . . . . ?
Al1 N3 C26 C25 -175.4(5) . . . . ?
C24 C25 C26 N3 -1.3(10) . . . . ?
C24 C25 C26 C27 -176.8(8) . . . . ?
N3 C26 C27 C34 -4.5(13) . . . . ?
C25 C26 C27 C34 170.2(8) . . . . ?
N3 C26 C27 C28 178.0(8) . . . . ?
C25 C26 C27 C28 -7.3(12) . . . . ?
C26 C27 C28 C29 -66.4(11) . . . . ?
C34 C27 C28 C29 115.9(9) . . . . ?
C26 C27 C28 C33 109.8(9) . . . . ?
C34 C27 C28 C33 -67.9(11) . . . . ?
C33 C28 C29 C30 0.3(13) . . . . ?
C27 C28 C29 C30 176.6(8) . . . . ?
C28 C29 C30 C31 1.5(15) . . . . ?
C29 C30 C31 C32 -2.2(16) . . . . ?
C30 C31 C32 C33 1.1(17) . . . . ?
C29 C28 C33 C32 -1.4(13) . . . . ?
C27 C28 C33 C32 -177.6(8) . . . . ?
C31 C32 C33 C28 0.7(15) . . . . ?
C37 N4 C34 C27 -174.6(8) . . . . ?
Al1 N4 C34 C27 -1.3(12) . . . . ?
C37 N4 C34 C35 0.4(9) . . . . ?
Al1 N4 C34 C35 173.7(6) . . . . ?
C26 C27 C34 N4 5.1(13) . . . . ?
C28 C27 C34 N4 -177.3(8) . . . . ?
C26 C27 C34 C35 -169.3(8) . . . . ?
C28 C27 C34 C35 8.3(13) . . . . ?
N4 C34 C35 C36 -2.7(10) . . . . ?
C27 C34 C35 C36 172.4(8) . . . . ?
C34 C35 C36 C37 3.7(10) . . . . ?
C34 N4 C37 C38 177.2(7) . . . . ?
Al1 N4 C37 C38 3.7(11) . . . . ?
C34 N4 C37 C36 1.8(8) . . . . ?
Al1 N4 C37 C36 -171.7(5) . . . . ?
C35 C36 C37 C38 -179.0(8) . . . . ?
C35 C36 C37 N4 -3.6(10) . . . . ?
N4 C37 C38 C1 9.1(12) . . . . ?
C36 C37 C38 C1 -176.3(8) . . . . ?
N4 C37 C38 C39 -170.3(7) . . . . ?
C36 C37 C38 C39 4.3(12) . . . . ?
N1 C1 C38 C37 -7.4(12) . . . . ?
C2 C1 C38 C37 170.1(8) . . . . ?
N1 C1 C38 C39 172.0(7) . . . . ?
C2 C1 C38 C39 -10.5(11) . . . . ?
C37 C38 C39 C44 -60.7(10) . . . . ?
C1 C38 C39 C44 119.8(9) . . . . ?
C37 C38 C39 C40 117.9(9) . . . . ?
C1 C38 C39 C40 -61.6(10) . . . . ?
C44 C39 C40 C41 2.0(13) . . . . ?
C38 C39 C40 C41 -176.7(8) . . . . ?
C39 C40 C41 C42 -0.6(15) . . . . ?
C40 C41 C42 C43 -1.3(15) . . . . ?
C41 C42 C43 C44 1.7(14) . . . . ?
C42 C43 C44 C39 -0.3(13) . . . . ?
C40 C39 C44 C43 -1.6(12) . . . . ?
C38 C39 C44 C43 177.1(8) . . . . ?
C48 N5 C45 C61 -177.4(8) . . . 2_675 ?
C48 N5 C45 C46 2.8(10) . . . . ?
N5 C45 C46 C47 -1.3(11) . . . . ?
C61 C45 C46 C47 178.9(9) 2_675 . . . ?
C45 C46 C47 C48 -0.7(11) . . . . ?
C45 N5 C48 C49 -179.8(8) . . . . ?
C45 N5 C48 C47 -3.2(9) . . . . ?
C46 C47 C48 N5 2.5(11) . . . . ?
C46 C47 C48 C49 179.1(9) . . . . ?
N5 C48 C49 C57 -0.4(14) . . . . ?
C47 C48 C49 C57 -176.4(9) . . . . ?
N5 C48 C49 C50 -178.9(8) . . . . ?
C47 C48 C49 C50 5.0(13) . . . . ?
C57 C49 C50 C51 -115.9(9) . . . . ?
C48 C49 C50 C51 62.8(11) . . . . ?
C57 C49 C50 C56 63.5(10) . . . . ?
C48 C49 C50 C56 -117.8(8) . . . . ?
C56 C50 C51 C52 0.1(12) . . . . ?
C49 C50 C51 C52 179.5(8) . . . . ?
C50 C51 C52 C53 -1.3(14) . . . . ?
C51 C52 C53 C55 1.0(12) . . . . ?
C51 C52 C53 C54 -177.8(8) . . . . ?
Al1 O1 C54 O2 -57.7(11) . . . . ?
Al1 O1 C54 C53 121.9(7) . . . . ?
C52 C53 C54 O2 -11.4(12) . . . . ?
C55 C53 C54 O2 169.7(8) . . . . ?
C52 C53 C54 O1 168.9(7) . . . . ?
C55 C53 C54 O1 -9.9(11) . . . . ?
C52 C53 C55 C56 0.5(11) . . . . ?
C54 C53 C55 C56 179.4(7) . . . . ?
C53 C55 C56 C50 -1.8(11) . . . . ?
C51 C50 C56 C55 1.5(11) . . . . ?
C49 C50 C56 C55 -178.0(7) . . . . ?
C60 N6 C57 C49 178.6(8) . . . . ?
C60 N6 C57 C58 0.4(9) . . . . ?
C48 C49 C57 N6 1.8(14) . . . . ?
C50 C49 C57 N6 -179.6(8) . . . . ?
C48 C49 C57 C58 179.6(8) . . . . ?
C50 C49 C57 C58 -1.8(13) . . . . ?
N6 C57 C58 C59 0.6(9) . . . . ?
C49 C57 C58 C59 -177.6(8) . . . . ?
C57 C58 C59 C60 -1.4(9) . . . . ?
C57 N6 C60 C61 179.1(8) . . . . ?
C57 N6 C60 C59 -1.3(9) . . . . ?
C58 C59 C60 N6 1.7(9) . . . . ?
C58 C59 C60 C61 -178.7(8) . . . . ?
N6 C60 C61 C45 -2.4(13) . . . 2_675 ?
C59 C60 C61 C45 178.1(8) . . . 2_675 ?
N6 C60 C61 C62 177.3(7) . . . . ?
C59 C60 C61 C62 -2.3(12) . . . . ?
C45 C61 C62 C63 -101.5(9) 2_675 . . . ?
C60 C61 C62 C63 78.9(10) . . . . ?
C45 C61 C62 C68 77.5(10) 2_675 . . . ?
C60 C61 C62 C68 -102.1(9) . . . . ?
C68 C62 C63 C64 3.9(12) . . . . ?
C61 C62 C63 C64 -177.0(7) . . . . ?
C62 C63 C64 C65 -0.1(13) . . . . ?
C63 C64 C65 C67 -3.2(12) . . . . ?
C63 C64 C65 C66 177.2(7) . . . . ?
Al2 O3 C66 O4 -85.1(10) . . . . ?
Al2 O3 C66 C65 96.5(8) . . . . ?
C67 C65 C66 O4 17.3(12) . . . . ?
C64 C65 C66 O4 -163.1(8) . . . . ?
C67 C65 C66 O3 -164.3(7) . . . . ?
C64 C65 C66 O3 15.4(11) . . . . ?
C64 C65 C67 C68 2.5(13) . . . . ?
C66 C65 C67 C68 -177.8(8) . . . . ?
C65 C67 C68 C62 1.3(14) . . . . ?
C63 C62 C68 C67 -4.5(13) . . . . ?
C61 C62 C68 C67 176.4(8) . . . . ?
C72 N7 C69 C107 176.7(8) . . . . ?
Al2 N7 C69 C107 -1.5(12) . . . . ?
C72 N7 C69 C70 -2.8(10) . . . . ?
Al2 N7 C69 C70 179.0(6) . . . . ?
N7 C69 C70 C71 2.9(11) . . . . ?
C107 C69 C70 C71 -176.6(9) . . . . ?
C69 C70 C71 C72 -1.7(11) . . . . ?
C69 N7 C72 C73 -179.4(9) . . . . ?
Al2 N7 C72 C73 -1.2(14) . . . . ?
C69 N7 C72 C71 1.7(10) . . . . ?
Al2 N7 C72 C71 179.9(6) . . . . ?
C70 C71 C72 C73 -178.9(9) . . . . ?
C70 C71 C72 N7 0.1(11) . . . . ?
N7 C72 C73 C80 -4.3(16) . . . . ?
C71 C72 C73 C80 174.4(10) . . . . ?
N7 C72 C73 C74 180.0(9) . . . . ?
C71 C72 C73 C74 -1.3(15) . . . . ?
C72 C73 C74 C79 109.1(10) . . . . ?
C80 C73 C74 C79 -66.9(12) . . . . ?
C72 C73 C74 C75 -72.4(12) . . . . ?
C80 C73 C74 C75 111.6(10) . . . . ?
C79 C74 C75 C76 0.8(13) . . . . ?
C73 C74 C75 C76 -177.7(8) . . . . ?
C74 C75 C76 C77 -1.2(15) . . . . ?
C75 C76 C77 C78 0.8(15) . . . . ?
C76 C77 C78 C79 0.1(13) . . . . ?
C77 C78 C79 C74 -0.5(13) . . . . ?
C75 C74 C79 C78 0.0(13) . . . . ?
C73 C74 C79 C78 178.5(8) . . . . ?
C83 N8 C80 C73 -171.3(9) . . . . ?
Al2 N8 C80 C73 8.2(14) . . . . ?
C83 N8 C80 C81 2.7(10) . . . . ?
Al2 N8 C80 C81 -177.8(7) . . . . ?
C72 C73 C80 N8 0.7(16) . . . . ?
C74 C73 C80 N8 176.5(9) . . . . ?
C72 C73 C80 C81 -172.4(10) . . . . ?
C74 C73 C80 C81 3.4(15) . . . . ?
N8 C80 C81 C82 -4.2(12) . . . . ?
C73 C80 C81 C82 169.8(10) . . . . ?
C80 C81 C82 C83 3.8(12) . . . . ?
C80 N8 C83 C84 179.2(9) . . . . ?
Al2 N8 C83 C84 -0.4(12) . . . . ?
C80 N8 C83 C82 -0.3(10) . . . . ?
Al2 N8 C83 C82 -179.8(6) . . . . ?
C81 C82 C83 C84 178.3(9) . . . . ?
C81 C82 C83 N8 -2.3(11) . . . . ?
N8 C83 C84 C91 4.6(15) . . . . ?
C82 C83 C84 C91 -176.1(9) . . . . ?
N8 C83 C84 C85 -175.0(8) . . . . ?
C82 C83 C84 C85 4.3(13) . . . . ?
C91 C84 C85 C90 -70.5(11) . . . . ?
C83 C84 C85 C90 109.1(10) . . . . ?
C91 C84 C85 C86 110.0(10) . . . . ?
C83 C84 C85 C86 -70.3(11) . . . . ?
C90 C85 C86 C87 -2.5(14) . . . . ?
C84 C85 C86 C87 176.9(9) . . . . ?
C85 C86 C87 C88 1.6(16) . . . . ?
C86 C87 C88 C89 -0.5(18) . . . . ?
C87 C88 C89 C90 0.3(17) . . . . ?
C86 C85 C90 C89 2.4(14) . . . . ?
C84 C85 C90 C89 -177.1(8) . . . . ?
C88 C89 C90 C85 -1.3(15) . . . . ?
C83 C84 C91 N9 -1.1(14) . . . . ?
C85 C84 C91 N9 178.5(8) . . . . ?
C83 C84 C91 C92 175.6(9) . . . . ?
C85 C84 C91 C92 -4.8(14) . . . . ?
C94 N9 C91 C84 176.7(8) . . . . ?
Al2 N9 C91 C84 -6.1(12) . . . . ?
C94 N9 C91 C92 -0.5(9) . . . . ?
Al2 N9 C91 C92 176.7(6) . . . . ?
C84 C91 C92 C93 -176.7(9) . . . . ?
N9 C91 C92 C93 0.5(10) . . . . ?
C91 C92 C93 C94 -0.3(10) . . . . ?
C91 N9 C94 C95 179.0(7) . . . . ?
Al2 N9 C94 C95 1.9(11) . . . . ?
C91 N9 C94 C93 0.3(9) . . . . ?
Al2 N9 C94 C93 -176.8(5) . . . . ?
C92 C93 C94 N9 0.0(10) . . . . ?
C92 C93 C94 C95 -178.7(8) . . . . ?
N9 C94 C95 C102 -7.3(12) . . . . ?
C93 C94 C95 C102 171.2(8) . . . . ?
N9 C94 C95 C96 175.9(7) . . . . ?
C93 C94 C95 C96 -5.6(12) . . . . ?
C102 C95 C96 C97 121.2(9) . . . . ?
C94 C95 C96 C97 -61.9(11) . . . . ?
C102 C95 C96 C101 -62.3(11) . . . . ?
C94 C95 C96 C101 114.6(9) . . . . ?
C101 C96 C97 C98 2.1(13) . . . . ?
C95 C96 C97 C98 178.8(8) . . . . ?
C96 C97 C98 C99 -0.9(14) . . . . ?
C97 C98 C99 C100 1.7(14) . . . . ?
C98 C99 C100 C101 -3.9(15) . . . . ?
C99 C100 C101 C96 5.3(15) . . . . ?
C97 C96 C101 C100 -4.4(14) . . . . ?
C95 C96 C101 C100 179.0(9) . . . . ?
C106 N10 C102 C95 -175.2(8) . . . . ?
Al2 N10 C102 C95 15.5(11) . . . . ?
C106 N10 C102 C103 0.8(9) . . . . ?
Al2 N10 C102 C103 -168.5(6) . . . . ?
C94 C95 C102 N10 -1.9(13) . . . . ?
C96 C95 C102 N10 174.9(8) . . . . ?
C94 C95 C102 C103 -177.4(8) . . . . ?
C96 C95 C102 C103 -0.7(12) . . . . ?
N10 C102 C103 C105 -1.3(10) . . . . ?
C95 C102 C103 C105 174.9(8) . . . . ?
C102 C103 C105 C106 1.2(11) . . . . ?
C102 N10 C106 C107 -177.8(8) . . . . ?
Al2 N10 C106 C107 -8.4(11) . . . . ?
C102 N10 C106 C105 -0.1(9) . . . . ?
Al2 N10 C106 C105 169.3(6) . . . . ?
C103 C105 C106 N10 -0.7(10) . . . . ?
C103 C105 C106 C107 177.0(8) . . . . ?
N10 C106 C107 C69 8.4(14) . . . . ?
C105 C106 C107 C69 -168.9(8) . . . . ?
N10 C106 C107 C108 -175.3(7) . . . . ?
C105 C106 C107 C108 7.4(12) . . . . ?
N7 C69 C107 C106 -3.1(14) . . . . ?
C70 C69 C107 C106 176.3(8) . . . . ?
N7 C69 C107 C108 -179.3(7) . . . . ?
C70 C69 C107 C108 0.1(13) . . . . ?
C106 C107 C108 C109 69.8(11) . . . . ?
C69 C107 C108 C109 -113.7(10) . . . . ?
C106 C107 C108 C113 -105.4(10) . . . . ?
C69 C107 C108 C113 71.1(11) . . . . ?
C113 C108 C109 C110 -2.1(15) . . . . ?
C107 C108 C109 C110 -177.3(10) . . . . ?
C108 C109 C110 C111 -1.3(18) . . . . ?
C109 C110 C111 C112 3(2) . . . . ?
C110 C111 C112 C113 -0.9(19) . . . . ?
C111 C112 C113 C108 -2.5(17) . . . . ?
C109 C108 C113 C112 4.0(14) . . . . ?
C107 C108 C113 C112 179.2(9) . . . . ?
C1A S1A O1A Al1 -98.7(5) . . . . ?
C2A S1A O1A Al1 157.8(5) . . . . ?
O1 Al1 O1A S1A -142(7) . . . . ?
N1 Al1 O1A S1A 141.6(4) . . . . ?
N3 Al1 O1A S1A -38.5(4) . . . . ?
N4 Al1 O1A S1A -128.1(4) . . . . ?
N2 Al1 O1A S1A 51.4(4) . . . . ?
C4A S2A O2A Al2 104.7(6) . . . . ?
C3A S2A O2A Al2 -157.5(7) . . . . ?
O3 Al2 O2A S2A -57(11) . . . . ?
N9 Al2 O2A S2A 129.6(5) . . . . ?
N8 Al2 O2A S2A 38.6(5) . . . . ?
N10 Al2 O2A S2A -141.1(5) . . . . ?
N7 Al2 O2A S2A -50.7(4) . . . . ?

_chemical_name_common            'COMPLEX 6'

# Attachment 'complex3tn.cif'

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2006-05-24 at 11:21:22
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.2
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : comp3t c3told js0520

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_comp3t
_database_code_depnum_ccdc_archive 'CCDC 604451'

_audit_creation_date             2006-05-24T11:21:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C60.50 H46.50 Al Cl1.50 N5 O2'
_chemical_formula_weight         955.68

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8780(1)
_cell_length_b                   10.4528(1)
_cell_length_c                   42.0274(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.962(1)
_cell_angle_gamma                90
_cell_volume                     5198.5(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    24912
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      23.25

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  1

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_number            24912
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_reflns_number_total             7369
_reflns_number_gt                6355
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'Nonius Kappa control software'
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2001)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7369
_refine_ls_number_parameters     653
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.3935
_refine_ls_goodness_of_fit_ref   1.859
_refine_ls_restrained_S_all      1.858
_refine_ls_shift/su_max          0.086
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.497

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Al1 Al 1.03260(10) 0.84016(12) -0.13481(3) 0.0391(5) Uani 1 d . . .
N1 N 1.0118(3) 0.9104(3) -0.17962(8) 0.0386(9) Uani 1 d . . .
N2 N 0.9499(3) 0.6803(3) -0.14930(8) 0.0418(9) Uani 1 d . . .
N3 N 1.0382(3) 0.7816(4) -0.08953(9) 0.0449(10) Uani 1 d . . .
N4 N 1.1044(3) 1.0066(4) -0.11964(8) 0.0417(9) Uani 1 d . . B
N5 N 0.8642(3) 0.9222(3) -0.12831(8) 0.0404(9) Uani 1 d . . .
O1 O 1.2240(5) 0.5965(6) -0.11769(15) 0.0709(16) Uiso 0.717(9) d P 3 A
O1' O 1.2562(13) 0.6573(16) -0.1074(4) 0.0709(16) Uiso 0.283(9) d P 4 A
O2 O 1.1709(3) 0.7773(3) -0.14413(7) 0.0506(9) Uani 1 d . . A
C1 C 1.0551(3) 1.0224(4) -0.19044(10) 0.0386(10) Uani 1 d . . .
C2 C 1.0330(4) 1.0312(4) -0.22440(10) 0.0456(11) Uani 1 d . . .
H2 H 1.0533 1.0992 -0.2374 0.055 Uiso 1 calc R . .
C3 C 0.9784(4) 0.9252(4) -0.23417(10) 0.0430(11) Uani 1 d . . .
H3 H 0.9536 0.9043 -0.2554 0.052 Uiso 1 calc R . .
C4 C 0.9642(4) 0.8484(4) -0.20640(10) 0.0403(11) Uani 1 d . . .
C5 C 0.9131(4) 0.7278(4) -0.20722(10) 0.0419(11) Uani 1 d . . .
C6 C 0.8615(4) 0.6818(4) -0.23828(11) 0.0453(11) Uani 1 d . . .
C7 C 0.7660(4) 0.7394(5) -0.25316(12) 0.0548(13) Uani 1 d . . .
H7 H 0.736 0.8112 -0.2434 0.066 Uiso 1 calc R . .
C8 C 0.7125(5) 0.6958(6) -0.28196(13) 0.0671(15) Uani 1 d . . .
H8 H 0.6474 0.7368 -0.2913 0.081 Uiso 1 calc R . .
C9 C 0.7571(6) 0.5917(6) -0.29632(13) 0.0679(16) Uani 1 d . . .
H9 H 0.7214 0.5598 -0.3155 0.082 Uiso 1 calc R . .
C10 C 0.8542(6) 0.5333(5) -0.28271(13) 0.0691(16) Uani 1 d . . .
H10 H 0.8856 0.4641 -0.2931 0.083 Uiso 1 calc R . .
C11 C 0.9054(5) 0.5763(5) -0.25381(12) 0.0579(13) Uani 1 d . . .
H11 H 0.9701 0.5345 -0.2445 0.07 Uiso 1 calc R . .
C12 C 0.9062(4) 0.6508(4) -0.18040(10) 0.0443(11) Uani 1 d . . .
C13 C 0.8458(4) 0.5322(4) -0.18016(10) 0.0450(11) Uani 1 d . . .
H13 H 0.8089 0.4908 -0.198 0.054 Uiso 1 calc R . .
C14 C 0.8514(4) 0.4906(4) -0.14967(11) 0.0477(11) Uani 1 d . . .
H14 H 0.8189 0.4153 -0.1423 0.057 Uiso 1 calc R . .
C15 C 0.9160(4) 0.5824(4) -0.13060(11) 0.0449(11) Uani 1 d . . .
C16 C 0.9374(4) 0.5750(4) -0.09772(11) 0.0471(12) Uani 1 d . . .
C17 C 0.8905(4) 0.4642(4) -0.08068(11) 0.0494(12) Uani 1 d . . .
C18 C 0.9517(6) 0.3532(5) -0.07440(14) 0.0691(16) Uani 1 d . . .
H18 H 1.0243 0.3451 -0.0815 0.083 Uiso 1 calc R . .
C19 C 0.9072(8) 0.2547(6) -0.05794(16) 0.087(2) Uani 1 d . . .
H19 H 0.9493 0.1792 -0.0542 0.105 Uiso 1 calc R . .
C20 C 0.8050(9) 0.2645(7) -0.04704(14) 0.092(2) Uani 1 d . . .
H20 H 0.7767 0.1965 -0.0354 0.11 Uiso 1 calc R . .
C21 C 0.7416(6) 0.3724(7) -0.05267(15) 0.0817(18) Uani 1 d . . .
H21 H 0.6696 0.3784 -0.0451 0.098 Uiso 1 calc R . .
C22 C 0.7833(5) 0.4724(6) -0.06948(14) 0.0698(15) Uani 1 d . . .
H22 H 0.7395 0.5465 -0.0734 0.084 Uiso 1 calc R . .
C23 C 0.9962(4) 0.6662(4) -0.07896(11) 0.0460(12) Uani 1 d . . .
C24 C 1.0256(5) 0.6533(5) -0.04518(12) 0.0575(13) Uani 1 d . . .
H24 H 1.0071 0.5842 -0.0323 0.069 Uiso 1 calc R . .
C25 C 1.0839(5) 0.7575(5) -0.03544(11) 0.0596(14) Uani 1 d . . .
H25 H 1.1146 0.7745 -0.0145 0.071 Uiso 1 calc R . .
C26 C 1.0915(4) 0.8400(5) -0.06309(10) 0.0489(12) Uani 1 d . . B
C27 C 1.1410(3) 0.9581(5) -0.06216(10) 0.0463(12) Uani 1 d . . .
C28 C 1.1965(4) 1.0064(5) -0.03055(11) 0.0550(13) Uani 0.502(11) d PD 1 B
C29 C 1.3034(8) 0.9550(11) -0.0197(2) 0.054(3) Uiso 0.502(11) d PD 1 B
H29 H 1.3371 0.8937 -0.0322 0.065 Uiso 0.502(11) calc PR 1 B
C30 C 1.3599(10) 0.9944(13) 0.0095(3) 0.067(3) Uiso 0.502(11) d PD 1 B
H30 H 1.4301 0.9606 0.0175 0.08 Uiso 0.502(11) calc PR 1 B
C31 C 1.2971(6) 1.0970(7) 0.02709(15) 0.088(2) Uani 0.502(11) d PD 1 B
H31 H 1.3271 1.1248 0.0474 0.106 Uiso 0.502(11) calc PR 1 B
C32 C 1.2116(12) 1.1419(13) 0.0156(3) 0.072(3) Uiso 0.502(11) d PD 1 B
H32 H 1.1791 1.2083 0.0268 0.086 Uiso 0.502(11) calc PR 1 B
C33 C 1.1572(9) 1.1040(11) -0.0126(3) 0.058(3) Uiso 0.502(11) d PD 1 B
H33 H 1.0902 1.1461 -0.0201 0.07 Uiso 0.502(11) calc PR 1 B
C28' C 1.1965(4) 1.0064(5) -0.03055(11) 0.0550(13) Uani 0.498(11) d PD 2 B
C29' C 1.3070(8) 1.0203(10) -0.0241(2) 0.043(2) Uiso 0.498(11) d PD 2 B
H29' H 1.3565 0.9996 -0.0397 0.052 Uiso 0.498(11) calc PR 2 B
C30' C 1.3493(9) 1.0654(11) 0.0054(3) 0.056(3) Uiso 0.498(11) d PD 2 B
H30' H 1.4284 1.0717 0.0089 0.067 Uiso 0.498(11) calc PR 2 B
C31' C 1.2971(6) 1.0970(7) 0.02709(15) 0.088(2) Uani 0.498(11) d PD 2 B
H31' H 1.3336 1.13 0.0461 0.106 Uiso 0.498(11) calc PR 2 B
C32' C 1.1671(9) 1.0818(10) 0.0228(3) 0.055(3) Uiso 0.498(11) d PD 2 B
H32' H 1.1216 1.1038 0.0392 0.066 Uiso 0.498(11) calc PR 2 B
C33' C 1.1210(8) 1.0352(9) -0.0059(2) 0.043(3) Uiso 0.498(11) d PD 2 B
H33' H 1.0426 1.0221 -0.0096 0.052 Uiso 0.498(11) calc PR 2 B
C34 C 1.1464(3) 1.0380(5) -0.08862(10) 0.0435(11) Uani 1 d . . B
C35 C 1.1975(4) 1.1599(5) -0.08832(11) 0.0470(12) Uani 1 d . . .
H35 H 1.2315 1.2021 -0.0702 0.056 Uiso 1 calc R . B
C36 C 1.1894(4) 1.2055(5) -0.11850(12) 0.0503(12) Uani 1 d . . B
H36 H 1.2162 1.2847 -0.1253 0.06 Uiso 1 calc R . .
C37 C 1.1318(3) 1.1096(4) -0.13818(11) 0.0431(11) Uani 1 d . . .
C38 C 1.1121(3) 1.1161(4) -0.17123(11) 0.0426(11) Uani 1 d . . B
C39 C 1.1570(4) 1.2298(4) -0.18789(11) 0.0450(11) Uani 1 d . . .
C40 C 1.1162(4) 1.3536(5) -0.18399(13) 0.0565(13) Uani 1 d . . B
H40 H 1.0575 1.3668 -0.1707 0.068 Uiso 1 calc R . .
C41 C 1.1599(5) 1.4569(6) -0.19922(16) 0.0736(17) Uani 1 d . . .
H41 H 1.1313 1.5397 -0.1965 0.088 Uiso 1 calc R . B
C42 C 1.2454(6) 1.4368(6) -0.21836(16) 0.0785(18) Uani 1 d . . B
H42 H 1.2768 1.507 -0.2284 0.094 Uiso 1 calc R . .
C43 C 1.2864(5) 1.3176(6) -0.22323(14) 0.0721(17) Uani 1 d . . .
H43 H 1.3438 1.3061 -0.237 0.087 Uiso 1 calc R . B
C44 C 1.2440(4) 1.2131(5) -0.20799(12) 0.0587(13) Uani 1 d . . B
H44 H 1.2735 1.131 -0.2111 0.07 Uiso 1 calc R . .
C45 C 1.2410(5) 0.6888(6) -0.13681(13) 0.0657(15) Uani 1 d . . .
C46 C 1.3384(4) 0.6806(5) -0.15687(13) 0.0581(14) Uani 1 d . . A
C47 C 1.3408(4) 0.7553(5) -0.18452(12) 0.0547(13) Uani 1 d . . .
H47 H 1.2814 0.8126 -0.1902 0.066 Uiso 1 calc R . A
C48 C 1.4295(5) 0.7453(5) -0.20345(14) 0.0648(15) Uani 1 d . . A
H48 H 1.43 0.7935 -0.2223 0.078 Uiso 1 calc R . .
C49 C 1.5199(5) 0.6612(6) -0.19406(17) 0.0748(18) Uani 1 d . . .
H49 H 1.5828 0.6559 -0.2062 0.09 Uiso 1 calc R . A
C50 C 1.5153(5) 0.5906(7) -0.16830(17) 0.0826(19) Uani 1 d . . A
H50 H 1.5739 0.5321 -0.1628 0.099 Uiso 1 calc R . .
C51 C 1.4288(5) 0.5998(7) -0.14958(16) 0.088(2) Uani 1 d . . .
H51 H 1.4302 0.5496 -0.131 0.105 Uiso 1 calc R . A
C52 C 0.8506(4) 1.0425(5) -0.12007(13) 0.0580(14) Uani 1 d . . .
H52A H 0.9157 1.0924 -0.1153 0.07 Uiso 1 calc R . .
C53 C 0.7471(4) 1.0997(5) -0.11798(14) 0.0620(15) Uani 1 d . . .
H53 H 0.744 1.1868 -0.1126 0.074 Uiso 1 calc R . .
C54 C 0.6488(4) 1.0326(5) -0.12362(11) 0.0510(12) Uani 1 d . . .
C55 C 0.6632(4) 0.9049(5) -0.13169(16) 0.0679(16) Uani 1 d . . .
H55 H 0.5992 0.8525 -0.1356 0.081 Uiso 1 calc R . .
C56 C 0.7677(4) 0.8540(5) -0.13401(15) 0.0612(14) Uani 1 d . . .
H56 H 0.7731 0.7676 -0.1398 0.073 Uiso 1 calc R . .
C57 C 0.5323(4) 1.0923(6) -0.12208(14) 0.0688(17) Uani 1 d . . .
C58 C 0.4472(6) 1.0384(11) -0.1437(2) 0.152(5) Uani 1 d . . .
H58A H 0.43 0.9525 -0.1368 0.228 Uiso 1 calc R . .
H58B H 0.4737 1.0351 -0.1649 0.228 Uiso 1 calc R . .
H58C H 0.3796 1.0907 -0.1442 0.228 Uiso 1 calc R . .
C59 C 0.5126(6) 1.1065(10) -0.0874(2) 0.121(3) Uani 1 d . . .
H59A H 0.502 1.0227 -0.0782 0.182 Uiso 1 calc R . .
H59B H 0.4456 1.1582 -0.0854 0.182 Uiso 1 calc R . .
H59C H 0.5774 1.1479 -0.0761 0.182 Uiso 1 calc R . .
C60 C 0.5306(8) 1.2311(9) -0.1365(3) 0.144(4) Uani 1 d . . .
H60A H 0.4564 1.2686 -0.1352 0.216 Uiso 1 calc R . .
H60B H 0.5473 1.2271 -0.1586 0.216 Uiso 1 calc R . .
H60C H 0.5869 1.2832 -0.1245 0.216 Uiso 1 calc R . .
C1' C 0.6597(8) 0.4665(9) 0.0501(2) 0.053(2) Uiso 0.5 d P . .
H1' H 0.7162 0.4363 0.0671 0.064 Uiso 0.5 calc PR 5 C
Cl1 Cl 0.5910(3) 0.5888(3) 0.06752(9) 0.0533(9) Uani 0.35 d PU 5 D
Cl2 Cl 0.7456(5) 0.5675(4) 0.02266(13) 0.0738(16) Uani 0.35 d PU 5 D
Cl3 Cl 0.6170(6) 0.3276(7) 0.02911(16) 0.112(2) Uani 0.35 d PU 5 D
Cl1" Cl 0.5462(9) 0.5407(11) 0.0654(3) 0.0642(18) Uiso 0.15 d PU 6 D
Cl2" Cl 0.7239(12) 0.5297(14) 0.0195(4) 0.0642(18) Uiso 0.15 d PU 6 D
Cl3" Cl 0.5624(10) 0.3714(10) 0.0284(3) 0.0642(18) Uiso 0.15 d PU 6 D

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
Al1 0.0347(8) 0.0517(9) 0.0310(8) -0.0002(5) 0.0038(6) 0.0085(5)
N1 0.0334(18) 0.047(2) 0.036(2) -0.0017(16) 0.0047(15) 0.0034(15)
N2 0.043(2) 0.050(2) 0.032(2) 0.0041(16) 0.0055(16) 0.0091(16)
N3 0.0359(19) 0.059(2) 0.040(2) -0.0023(18) 0.0017(15) 0.0121(18)
N4 0.0301(18) 0.061(2) 0.034(2) -0.0058(17) 0.0047(14) 0.0023(16)
N5 0.038(2) 0.050(2) 0.034(2) -0.0020(16) 0.0064(15) 0.0052(17)
O2 0.0418(17) 0.063(2) 0.0474(19) 0.0018(15) 0.0091(14) 0.0171(16)
C1 0.033(2) 0.049(2) 0.034(2) 0.0026(19) 0.0081(17) 0.0059(19)
C2 0.048(3) 0.053(3) 0.037(2) 0.004(2) 0.0083(19) -0.003(2)
C3 0.042(2) 0.056(3) 0.032(2) -0.001(2) 0.0054(18) 0.002(2)
C4 0.037(2) 0.053(3) 0.030(2) -0.0024(19) 0.0024(18) 0.005(2)
C5 0.043(2) 0.049(3) 0.034(2) -0.0016(19) 0.0067(18) 0.006(2)
C6 0.053(3) 0.048(2) 0.035(2) 0.0001(19) 0.007(2) -0.005(2)
C7 0.054(3) 0.057(3) 0.052(3) 0.000(2) -0.001(2) -0.003(2)
C8 0.073(4) 0.075(4) 0.051(3) 0.005(3) -0.008(3) -0.021(3)
C9 0.086(4) 0.074(4) 0.043(3) -0.002(3) -0.003(3) -0.024(3)
C10 0.095(4) 0.063(3) 0.052(3) -0.013(3) 0.019(3) -0.009(3)
C11 0.075(3) 0.056(3) 0.044(3) -0.005(2) 0.011(2) 0.002(3)
C12 0.045(3) 0.053(3) 0.035(3) -0.004(2) 0.0051(19) 0.007(2)
C13 0.055(3) 0.042(2) 0.037(3) -0.0003(19) 0.002(2) 0.004(2)
C14 0.057(3) 0.043(2) 0.044(3) 0.001(2) 0.009(2) 0.002(2)
C15 0.046(2) 0.046(3) 0.044(3) 0.003(2) 0.013(2) 0.013(2)
C16 0.051(3) 0.054(3) 0.037(3) 0.004(2) 0.010(2) 0.021(2)
C17 0.068(3) 0.043(2) 0.038(3) 0.003(2) 0.012(2) 0.009(2)
C18 0.083(4) 0.065(3) 0.059(3) 0.008(3) 0.005(3) 0.023(3)
C19 0.145(7) 0.052(3) 0.060(4) 0.016(3) -0.020(4) 0.011(4)
C20 0.153(7) 0.079(5) 0.041(3) 0.011(3) -0.003(4) -0.036(5)
C21 0.096(5) 0.085(4) 0.066(4) 0.005(3) 0.021(3) -0.027(4)
C22 0.074(4) 0.070(4) 0.068(4) 0.012(3) 0.023(3) 0.006(3)
C23 0.045(3) 0.057(3) 0.037(2) 0.007(2) 0.009(2) 0.014(2)
C24 0.071(3) 0.061(3) 0.040(3) 0.008(2) 0.001(2) 0.011(3)
C25 0.073(3) 0.077(4) 0.027(2) 0.005(2) 0.000(2) 0.012(3)
C26 0.047(3) 0.068(3) 0.030(2) -0.004(2) -0.004(2) 0.011(2)
C27 0.034(2) 0.075(3) 0.030(2) -0.004(2) 0.0007(18) 0.008(2)
C28 0.058(3) 0.067(3) 0.038(3) -0.004(2) -0.007(2) 0.009(2)
C31 0.096(5) 0.114(5) 0.051(4) -0.016(3) -0.010(3) -0.017(4)
C28' 0.058(3) 0.067(3) 0.038(3) -0.004(2) -0.007(2) 0.009(2)
C31' 0.096(5) 0.114(5) 0.051(4) -0.016(3) -0.010(3) -0.017(4)
C34 0.025(2) 0.066(3) 0.040(3) -0.008(2) 0.0005(17) 0.012(2)
C35 0.033(2) 0.068(3) 0.040(3) -0.015(2) 0.0014(19) 0.002(2)
C36 0.037(2) 0.062(3) 0.052(3) -0.008(2) 0.007(2) 0.005(2)
C37 0.030(2) 0.058(3) 0.042(3) -0.003(2) 0.0037(18) 0.000(2)
C38 0.032(2) 0.052(3) 0.044(3) 0.001(2) 0.0048(19) 0.0014(19)
C39 0.038(2) 0.054(3) 0.044(3) -0.001(2) 0.0073(19) -0.006(2)
C40 0.049(3) 0.057(3) 0.064(3) -0.001(2) 0.004(2) 0.004(2)
C41 0.068(4) 0.060(3) 0.091(5) -0.003(3) -0.003(3) -0.014(3)
C42 0.085(4) 0.070(4) 0.080(4) 0.007(3) 0.005(3) -0.026(3)
C43 0.070(4) 0.087(4) 0.062(4) 0.002(3) 0.023(3) -0.032(3)
C44 0.053(3) 0.070(3) 0.055(3) -0.008(3) 0.012(2) -0.012(3)
C45 0.059(3) 0.093(4) 0.046(3) 0.022(3) 0.010(2) 0.028(3)
C46 0.050(3) 0.072(3) 0.054(3) -0.007(3) 0.009(2) 0.016(3)
C47 0.047(3) 0.062(3) 0.056(3) -0.009(2) 0.006(2) -0.002(2)
C48 0.067(3) 0.070(3) 0.060(3) -0.014(3) 0.020(3) -0.010(3)
C49 0.051(3) 0.096(4) 0.081(4) -0.023(4) 0.024(3) 0.006(3)
C50 0.050(3) 0.107(5) 0.092(5) 0.004(4) 0.017(3) 0.038(3)
C51 0.071(4) 0.123(6) 0.069(4) 0.018(4) 0.015(3) 0.037(4)
C52 0.040(3) 0.064(3) 0.069(3) -0.028(3) -0.002(2) 0.001(2)
C53 0.042(3) 0.060(3) 0.083(4) -0.034(3) -0.002(2) 0.006(2)
C54 0.037(2) 0.069(3) 0.046(3) -0.011(2) 0.001(2) 0.017(2)
C55 0.037(3) 0.057(3) 0.112(5) 0.004(3) 0.019(3) 0.000(2)
C56 0.043(3) 0.049(3) 0.094(4) 0.005(3) 0.020(3) 0.007(2)
C57 0.039(3) 0.090(4) 0.076(4) -0.029(3) -0.003(2) 0.017(3)
C58 0.061(4) 0.239(11) 0.146(8) -0.106(8) -0.042(5) 0.060(6)
C59 0.060(4) 0.204(9) 0.101(6) -0.045(6) 0.015(4) 0.042(5)
C60 0.105(6) 0.123(7) 0.208(11) 0.045(7) 0.043(6) 0.072(6)
Cl1 0.050(2) 0.0411(18) 0.072(2) -0.0145(16) 0.0194(17) 0.0080(16)
Cl2 0.106(4) 0.048(3) 0.064(3) -0.013(2) -0.013(2) 0.009(3)
Cl3 0.088(4) 0.140(5) 0.115(5) -0.054(4) 0.041(3) -0.037(4)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 O2 1.843(3) . ?
Al1 N3 1.995(4) . ?
Al1 N2 2.006(4) . ?
Al1 N1 2.016(4) . ?
Al1 N4 2.017(4) . ?
Al1 N5 2.215(4) . ?
N1 C1 1.372(5) . ?
N1 C4 1.377(5) . ?
N2 C15 1.372(6) . ?
N2 C12 1.399(6) . ?
N3 C26 1.374(6) . ?
N3 C23 1.393(6) . ?
N4 C37 1.385(6) . ?
N4 C34 1.394(5) . ?
N5 C52 1.318(6) . ?
N5 C56 1.353(6) . ?
O1 C45 1.282(8) . ?
O1' C45 1.276(16) . ?
O2 C45 1.264(6) . ?
C1 C38 1.405(6) . ?
C1 C2 1.431(6) . ?
C2 C3 1.330(6) . ?
C2 H2 0.94 . ?
C3 C4 1.439(6) . ?
C3 H3 0.94 . ?
C4 C5 1.399(6) . ?
C5 C12 1.394(6) . ?
C5 C6 1.474(6) . ?
C6 C7 1.384(7) . ?
C6 C11 1.405(7) . ?
C7 C8 1.394(7) . ?
C7 H7 0.94 . ?
C8 C9 1.373(8) . ?
C8 H8 0.94 . ?
C9 C10 1.384(9) . ?
C9 H9 0.94 . ?
C10 C11 1.385(8) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
C12 C13 1.433(6) . ?
C13 C14 1.349(6) . ?
C13 H13 0.94 . ?
C14 C15 1.431(7) . ?
C14 H14 0.94 . ?
C15 C16 1.385(7) . ?
C16 C23 1.386(7) . ?
C16 C17 1.495(7) . ?
C17 C18 1.382(7) . ?
C17 C22 1.398(7) . ?
C18 C19 1.371(9) . ?
C18 H18 0.94 . ?
C19 C20 1.338(11) . ?
C19 H19 0.94 . ?
C20 C21 1.366(11) . ?
C20 H20 0.94 . ?
C21 C22 1.378(8) . ?
C21 H21 0.94 . ?
C22 H22 0.94 . ?
C23 C24 1.439(7) . ?
C24 C25 1.336(8) . ?
C24 H24 0.94 . ?
C25 C26 1.456(7) . ?
C25 H25 0.94 . ?
C26 C27 1.366(7) . ?
C27 C34 1.397(7) . ?
C27 C28 1.518(6) . ?
C28 C33 1.374(11) . ?
C28 C29 1.417(12) . ?
C29 C30 1.408(16) . ?
C29 H29 0.94 . ?
C30 C31 1.533(15) . ?
C30 H30 0.94 . ?
C31 C32 1.183(14) . ?
C31 H31 0.94 . ?
C32 C33 1.358(17) . ?
C32 H32 0.94 . ?
C33 H33 0.94 . ?
C29' C30' 1.383(14) . ?
C29' H29' 0.94 . ?
C30' H30' 0.94 . ?
C32' C33' 1.370(14) . ?
C32' H32' 0.94 . ?
C33' H33' 0.94 . ?
C34 C35 1.410(7) . ?
C35 C36 1.351(7) . ?
C35 H35 0.94 . ?
C36 C37 1.434(7) . ?
C36 H36 0.94 . ?
C37 C38 1.390(6) . ?
C38 C39 1.501(6) . ?
C39 C40 1.397(7) . ?
C39 C44 1.401(7) . ?
C40 C41 1.379(8) . ?
C40 H40 0.94 . ?
C41 C42 1.366(10) . ?
C41 H41 0.94 . ?
C42 C43 1.359(9) . ?
C42 H42 0.94 . ?
C43 C44 1.383(7) . ?
C43 H43 0.94 . ?
C44 H44 0.94 . ?
C45 C46 1.492(7) . ?
C46 C51 1.380(8) . ?
C46 C47 1.402(8) . ?
C47 C48 1.378(7) . ?
C47 H47 0.94 . ?
C48 C49 1.418(9) . ?
C48 H48 0.94 . ?
C49 C50 1.315(9) . ?
C49 H49 0.94 . ?
C50 C51 1.351(9) . ?
C50 H50 0.94 . ?
C51 H51 0.94 . ?
C52 C53 1.377(7) . ?
C52 H52A 0.94 . ?
C53 C54 1.365(7) . ?
C53 H53 0.94 . ?
C54 C55 1.392(7) . ?
C54 C57 1.525(6) . ?
C55 C56 1.362(7) . ?
C55 H55 0.94 . ?
C56 H56 0.94 . ?
C57 C58 1.417(9) . ?
C57 C59 1.505(10) . ?
C57 C60 1.571(11) . ?
C58 H58A 0.97 . ?
C58 H58B 0.97 . ?
C58 H58C 0.97 . ?
C59 H59A 0.97 . ?
C59 H59B 0.97 . ?
C59 H59C 0.97 . ?
C60 H60A 0.97 . ?
C60 H60B 0.97 . ?
C60 H60C 0.97 . ?
C1' Cl2" 1.686(18) . ?
C1' Cl1 1.714(10) . ?
C1' Cl3" 1.725(15) . ?
C1' Cl1" 1.727(14) . ?
C1' Cl3 1.752(11) . ?
C1' Cl2 1.920(12) . ?
C1' H1' 0.99 . ?
Cl1" Cl3" 2.376(16) . ?

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 Al1 N3 97.82(15) . . ?
O2 Al1 N2 93.46(15) . . ?
N3 Al1 N2 90.51(16) . . ?
O2 Al1 N1 88.34(14) . . ?
N3 Al1 N1 173.75(14) . . ?
N2 Al1 N1 90.16(14) . . ?
O2 Al1 N4 90.83(15) . . ?
N3 Al1 N4 89.13(16) . . ?
N2 Al1 N4 175.70(14) . . ?
N1 Al1 N4 89.74(15) . . ?
O2 Al1 N5 174.63(14) . . ?
N3 Al1 N5 87.55(14) . . ?
N2 Al1 N5 86.35(14) . . ?
N1 Al1 N5 86.29(13) . . ?
N4 Al1 N5 89.36(14) . . ?
C1 N1 C4 105.7(3) . . ?
C1 N1 Al1 127.0(3) . . ?
C4 N1 Al1 126.9(3) . . ?
C15 N2 C12 105.5(4) . . ?
C15 N2 Al1 127.4(3) . . ?
C12 N2 Al1 126.9(3) . . ?
C26 N3 C23 106.2(4) . . ?
C26 N3 Al1 127.6(3) . . ?
C23 N3 Al1 125.9(3) . . ?
C37 N4 C34 105.1(4) . . ?
C37 N4 Al1 127.3(3) . . ?
C34 N4 Al1 127.3(3) . . ?
C52 N5 C56 115.4(4) . . ?
C52 N5 Al1 122.3(3) . . ?
C56 N5 Al1 122.3(3) . . ?
C45 O2 Al1 142.2(3) . . ?
N1 C1 C38 125.4(4) . . ?
N1 C1 C2 110.1(4) . . ?
C38 C1 C2 124.5(4) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.2(4) . . ?
N1 C4 C3 109.4(4) . . ?
C5 C4 C3 124.3(4) . . ?
C12 C5 C4 123.8(4) . . ?
C12 C5 C6 118.6(4) . . ?
C4 C5 C6 117.5(4) . . ?
C7 C6 C11 117.0(4) . . ?
C7 C6 C5 121.3(4) . . ?
C11 C6 C5 121.7(4) . . ?
C6 C7 C8 123.0(5) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C5 C12 N2 125.8(4) . . ?
C5 C12 C13 124.7(4) . . ?
N2 C12 C13 109.3(4) . . ?
C14 C13 C12 107.6(4) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
C13 C14 C15 107.2(4) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N2 C15 C16 125.1(4) . . ?
N2 C15 C14 110.5(4) . . ?
C16 C15 C14 124.4(4) . . ?
C15 C16 C23 124.7(4) . . ?
C15 C16 C17 118.5(4) . . ?
C23 C16 C17 116.8(4) . . ?
C18 C17 C22 117.8(5) . . ?
C18 C17 C16 122.1(5) . . ?
C22 C17 C16 120.1(4) . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.9(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.9 . . ?
N3 C23 C16 126.2(4) . . ?
N3 C23 C24 109.4(4) . . ?
C16 C23 C24 124.4(4) . . ?
C25 C24 C23 107.6(5) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
C24 C25 C26 107.7(4) . . ?
C24 C25 H25 126.1 . . ?
C26 C25 H25 126.1 . . ?
C27 C26 N3 126.3(4) . . ?
C27 C26 C25 124.6(4) . . ?
N3 C26 C25 109.1(4) . . ?
C26 C27 C34 124.6(4) . . ?
C26 C27 C28 118.6(4) . . ?
C34 C27 C28 116.8(4) . . ?
C33 C28 C29 116.2(7) . . ?
C33 C28 C27 125.9(6) . . ?
C29 C28 C27 117.7(6) . . ?
C30 C29 C28 121.0(9) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 114.2(10) . . ?
C29 C30 H30 122.9 . . ?
C31 C30 H30 122.9 . . ?
C32 C31 C30 121.1(9) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 124.6(12) . . ?
C31 C32 H32 117.7 . . ?
C33 C32 H32 117.7 . . ?
C32 C33 C28 122.5(10) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
C30' C29' H29' 120.1 . . ?
C29' C30' H30' 116.2 . . ?
C33' C32' H32' 121.3 . . ?
C32' C33' H33' 120.9 . . ?
N4 C34 C27 124.4(4) . . ?
N4 C34 C35 109.9(4) . . ?
C27 C34 C35 125.6(4) . . ?
C36 C35 C34 108.3(4) . . ?
C36 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
C35 C36 C37 106.7(4) . . ?
C35 C36 H36 126.7 . . ?
C37 C36 H36 126.7 . . ?
N4 C37 C38 124.9(4) . . ?
N4 C37 C36 110.0(4) . . ?
C38 C37 C36 125.0(4) . . ?
C37 C38 C1 124.9(4) . . ?
C37 C38 C39 117.9(4) . . ?
C1 C38 C39 117.2(4) . . ?
C40 C39 C44 117.9(4) . . ?
C40 C39 C38 122.5(4) . . ?
C44 C39 C38 119.6(4) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 118.8(6) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 121.6(6) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
O2 C45 O1' 117.3(8) . . ?
O2 C45 O1 124.5(5) . . ?
O1' C45 O1 38.4(7) . . ?
O2 C45 C46 115.5(5) . . ?
O1' C45 C46 118.7(8) . . ?
O1 C45 C46 118.9(5) . . ?
C51 C46 C47 117.0(5) . . ?
C51 C46 C45 122.4(5) . . ?
C47 C46 C45 120.6(4) . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.0(6) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 121.8(6) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C46 122.1(6) . . ?
C50 C51 H51 119 . . ?
C46 C51 H51 119 . . ?
N5 C52 C53 124.1(5) . . ?
N5 C52 H52A 117.9 . . ?
C53 C52 H52A 117.9 . . ?
C54 C53 C52 121.4(5) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 114.5(4) . . ?
C53 C54 C57 123.3(5) . . ?
C55 C54 C57 122.3(5) . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
N5 C56 C55 123.0(5) . . ?
N5 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C58 C57 C59 120.0(7) . . ?
C58 C57 C54 114.2(5) . . ?
C59 C57 C54 107.4(5) . . ?
C58 C57 C60 97.8(8) . . ?
C59 C57 C60 106.5(7) . . ?
C54 C57 C60 110.1(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl2" C1' Cl1 107.3(7) . . ?
Cl2" C1' Cl3" 98.5(8) . . ?
Cl1 C1' Cl3" 109.5(7) . . ?
Cl2" C1' Cl1" 121.8(8) . . ?
Cl1 C1' Cl1" 24.6(4) . . ?
Cl3" C1' Cl1" 87.0(7) . . ?
Cl2" C1' Cl3 94.0(7) . . ?
Cl1 C1' Cl3 134.9(7) . . ?
Cl3" C1' Cl3 26.3(4) . . ?
Cl1" C1' Cl3 111.0(7) . . ?
Cl2" C1' Cl2 13.5(5) . . ?
Cl1 C1' Cl2 98.3(5) . . ?
Cl3" C1' Cl2 111.4(7) . . ?
Cl1" C1' Cl2 116.7(6) . . ?
Cl3 C1' Cl2 107.4(6) . . ?
Cl2" C1' H1' 110.7 . . ?
Cl1 C1' H1' 104.3 . . ?
Cl3" C1' H1' 125.4 . . ?
Cl1" C1' H1' 112.1 . . ?
Cl3 C1' H1' 104.3 . . ?
Cl2 C1' H1' 104.3 . . ?
C1' Cl1" Cl3" 46.5(5) . . ?
C1' Cl3" Cl1" 46.5(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
O2 Al1 N1 C1 -81.7(3) . . . . ?
N3 Al1 N1 C1 88.7(15) . . . . ?
N2 Al1 N1 C1 -175.2(3) . . . . ?
N4 Al1 N1 C1 9.1(3) . . . . ?
N5 Al1 N1 C1 98.5(3) . . . . ?
O2 Al1 N1 C4 89.1(3) . . . . ?
N3 Al1 N1 C4 -100.6(15) . . . . ?
N2 Al1 N1 C4 -4.4(3) . . . . ?
N4 Al1 N1 C4 179.9(3) . . . . ?
N5 Al1 N1 C4 -90.7(3) . . . . ?
O2 Al1 N2 C15 99.5(3) . . . . ?
N3 Al1 N2 C15 1.6(3) . . . . ?
N1 Al1 N2 C15 -172.2(3) . . . . ?
N4 Al1 N2 C15 -84(2) . . . . ?
N5 Al1 N2 C15 -85.9(3) . . . . ?
O2 Al1 N2 C12 -86.6(3) . . . . ?
N3 Al1 N2 C12 175.6(3) . . . . ?
N1 Al1 N2 C12 1.8(3) . . . . ?
N4 Al1 N2 C12 90(2) . . . . ?
N5 Al1 N2 C12 88.0(3) . . . . ?
O2 Al1 N3 C26 82.0(4) . . . . ?
N2 Al1 N3 C26 175.6(4) . . . . ?
N1 Al1 N3 C26 -88.3(15) . . . . ?
N4 Al1 N3 C26 -8.7(4) . . . . ?
N5 Al1 N3 C26 -98.1(4) . . . . ?
O2 Al1 N3 C23 -92.1(3) . . . . ?
N2 Al1 N3 C23 1.5(3) . . . . ?
N1 Al1 N3 C23 97.6(15) . . . . ?
N4 Al1 N3 C23 177.2(3) . . . . ?
N5 Al1 N3 C23 87.8(3) . . . . ?
O2 Al1 N4 C37 82.2(3) . . . . ?
N3 Al1 N4 C37 180.0(3) . . . . ?
N2 Al1 N4 C37 -94.8(19) . . . . ?
N1 Al1 N4 C37 -6.2(3) . . . . ?
N5 Al1 N4 C37 -92.5(3) . . . . ?
O2 Al1 N4 C34 -91.5(3) . . . . ?
N3 Al1 N4 C34 6.3(3) . . . . ?
N2 Al1 N4 C34 92(2) . . . . ?
N1 Al1 N4 C34 -179.8(3) . . . . ?
N5 Al1 N4 C34 93.9(3) . . . . ?
O2 Al1 N5 C52 -87.1(17) . . . . ?
N3 Al1 N5 C52 94.1(4) . . . . ?
N2 Al1 N5 C52 -175.3(4) . . . . ?
N1 Al1 N5 C52 -84.9(4) . . . . ?
N4 Al1 N5 C52 4.9(4) . . . . ?
O2 Al1 N5 C56 89.6(17) . . . . ?
N3 Al1 N5 C56 -89.2(4) . . . . ?
N2 Al1 N5 C56 1.5(4) . . . . ?
N1 Al1 N5 C56 91.9(4) . . . . ?
N4 Al1 N5 C56 -178.3(4) . . . . ?
N3 Al1 O2 C45 29.1(6) . . . . ?
N2 Al1 O2 C45 -61.9(6) . . . . ?
N1 Al1 O2 C45 -151.9(6) . . . . ?
N4 Al1 O2 C45 118.3(6) . . . . ?
N5 Al1 O2 C45 -149.7(16) . . . . ?
C4 N1 C1 C38 -179.8(4) . . . . ?
Al1 N1 C1 C38 -7.5(6) . . . . ?
C4 N1 C1 C2 0.7(4) . . . . ?
Al1 N1 C1 C2 173.0(3) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
C38 C1 C2 C3 179.7(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 N1 C4 C5 177.6(4) . . . . ?
Al1 N1 C4 C5 5.2(6) . . . . ?
C1 N1 C4 C3 -0.3(4) . . . . ?
Al1 N1 C4 C3 -172.7(3) . . . . ?
C2 C3 C4 N1 -0.2(5) . . . . ?
C2 C3 C4 C5 -178.1(4) . . . . ?
N1 C4 C5 C12 -1.9(7) . . . . ?
C3 C4 C5 C12 175.7(4) . . . . ?
N1 C4 C5 C6 176.7(4) . . . . ?
C3 C4 C5 C6 -5.7(6) . . . . ?
C12 C5 C6 C7 110.7(5) . . . . ?
C4 C5 C6 C7 -68.0(6) . . . . ?
C12 C5 C6 C11 -68.0(6) . . . . ?
C4 C5 C6 C11 113.3(5) . . . . ?
C11 C6 C7 C8 1.1(7) . . . . ?
C5 C6 C7 C8 -177.6(5) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C9 C10 C11 C6 -1.7(8) . . . . ?
C7 C6 C11 C10 0.0(7) . . . . ?
C5 C6 C11 C10 178.8(5) . . . . ?
C4 C5 C12 N2 -1.1(7) . . . . ?
C6 C5 C12 N2 -179.6(4) . . . . ?
C4 C5 C12 C13 174.2(4) . . . . ?
C6 C5 C12 C13 -4.3(6) . . . . ?
C15 N2 C12 C5 175.5(4) . . . . ?
Al1 N2 C12 C5 0.4(6) . . . . ?
C15 N2 C12 C13 -0.5(5) . . . . ?
Al1 N2 C12 C13 -175.5(3) . . . . ?
C5 C12 C13 C14 -175.5(4) . . . . ?
N2 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C12 N2 C15 C16 -177.6(4) . . . . ?
Al1 N2 C15 C16 -2.6(6) . . . . ?
C12 N2 C15 C14 0.2(5) . . . . ?
Al1 N2 C15 C14 175.2(3) . . . . ?
C13 C14 C15 N2 0.1(5) . . . . ?
C13 C14 C15 C16 177.9(4) . . . . ?
N2 C15 C16 C23 0.1(7) . . . . ?
C14 C15 C16 C23 -177.4(4) . . . . ?
N2 C15 C16 C17 177.6(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 92.4(6) . . . . ?
C23 C16 C17 C18 -89.9(6) . . . . ?
C15 C16 C17 C22 -89.9(6) . . . . ?
C23 C16 C17 C22 87.7(6) . . . . ?
C22 C17 C18 C19 0.5(8) . . . . ?
C16 C17 C18 C19 178.2(5) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C21 1.3(10) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C17 -0.3(10) . . . . ?
C18 C17 C22 C21 0.3(9) . . . . ?
C16 C17 C22 C21 -177.5(5) . . . . ?
C26 N3 C23 C16 -179.1(4) . . . . ?
Al1 N3 C23 C16 -4.0(6) . . . . ?
C26 N3 C23 C24 -0.5(5) . . . . ?
Al1 N3 C23 C24 174.6(3) . . . . ?
C15 C16 C23 N3 3.3(7) . . . . ?
C17 C16 C23 N3 -174.2(4) . . . . ?
C15 C16 C23 C24 -175.1(4) . . . . ?
C17 C16 C23 C24 7.4(7) . . . . ?
N3 C23 C24 C25 -0.1(6) . . . . ?
C16 C23 C24 C25 178.5(4) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C23 N3 C26 C27 -177.1(4) . . . . ?
Al1 N3 C26 C27 7.8(7) . . . . ?
C23 N3 C26 C25 1.0(5) . . . . ?
Al1 N3 C26 C25 -174.1(3) . . . . ?
C24 C25 C26 C27 177.0(5) . . . . ?
C24 C25 C26 N3 -1.1(6) . . . . ?
N3 C26 C27 C34 -1.0(7) . . . . ?
C25 C26 C27 C34 -178.8(4) . . . . ?
N3 C26 C27 C28 -179.7(4) . . . . ?
C25 C26 C27 C28 2.5(7) . . . . ?
C26 C27 C28 C33 -109.7(8) . . . . ?
C34 C27 C28 C33 71.5(8) . . . . ?
C26 C27 C28 C29 76.3(7) . . . . ?
C34 C27 C28 C29 -102.5(6) . . . . ?
C33 C28 C29 C30 5.8(10) . . . . ?
C27 C28 C29 C30 -179.5(7) . . . . ?
C28 C29 C30 C31 -1.4(11) . . . . ?
C29 C30 C31 C32 -3.7(14) . . . . ?
C30 C31 C32 C33 4.0(19) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C29 C28 C33 C32 -6.0(14) . . . . ?
C27 C28 C33 C32 179.9(9) . . . . ?
C37 N4 C34 C27 -177.5(4) . . . . ?
Al1 N4 C34 C27 -2.7(6) . . . . ?
C37 N4 C34 C35 0.8(4) . . . . ?
Al1 N4 C34 C35 175.5(3) . . . . ?
C26 C27 C34 N4 -1.6(7) . . . . ?
C28 C27 C34 N4 177.1(4) . . . . ?
C26 C27 C34 C35 -179.6(4) . . . . ?
C28 C27 C34 C35 -0.9(6) . . . . ?
N4 C34 C35 C36 -0.4(5) . . . . ?
C27 C34 C35 C36 177.8(4) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C34 N4 C37 C38 175.9(4) . . . . ?
Al1 N4 C37 C38 1.1(6) . . . . ?
C34 N4 C37 C36 -0.8(4) . . . . ?
Al1 N4 C37 C36 -175.6(3) . . . . ?
C35 C36 C37 N4 0.6(5) . . . . ?
C35 C36 C37 C38 -176.1(4) . . . . ?
N4 C37 C38 C1 4.2(7) . . . . ?
C36 C37 C38 C1 -179.6(4) . . . . ?
N4 C37 C38 C39 -174.3(4) . . . . ?
C36 C37 C38 C39 1.9(6) . . . . ?
N1 C1 C38 C37 -0.8(7) . . . . ?
C2 C1 C38 C37 178.6(4) . . . . ?
N1 C1 C38 C39 177.7(4) . . . . ?
C2 C1 C38 C39 -2.9(6) . . . . ?
C37 C38 C39 C40 -66.8(6) . . . . ?
C1 C38 C39 C40 114.6(5) . . . . ?
C37 C38 C39 C44 112.6(5) . . . . ?
C1 C38 C39 C44 -66.0(6) . . . . ?
C44 C39 C40 C41 -0.3(8) . . . . ?
C38 C39 C40 C41 179.1(5) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C40 C41 C42 C43 1.5(10) . . . . ?
C41 C42 C43 C44 -1.9(10) . . . . ?
C42 C43 C44 C39 1.2(9) . . . . ?
C40 C39 C44 C43 -0.1(8) . . . . ?
C38 C39 C44 C43 -179.5(5) . . . . ?
Al1 O2 C45 O1' -39.3(12) . . . . ?
Al1 O2 C45 O1 5.1(11) . . . . ?
Al1 O2 C45 C46 172.9(4) . . . . ?
O2 C45 C46 C51 171.9(6) . . . . ?
O1' C45 C46 C51 24.6(12) . . . . ?
O1 C45 C46 C51 -19.5(9) . . . . ?
O2 C45 C46 C47 -8.7(8) . . . . ?
O1' C45 C46 C47 -156.0(10) . . . . ?
O1 C45 C46 C47 159.9(6) . . . . ?
C51 C46 C47 C48 1.0(8) . . . . ?
C45 C46 C47 C48 -178.4(5) . . . . ?
C46 C47 C48 C49 -1.9(8) . . . . ?
C47 C48 C49 C50 2.9(9) . . . . ?
C48 C49 C50 C51 -3.0(11) . . . . ?
C49 C50 C51 C46 2.2(12) . . . . ?
C47 C46 C51 C50 -1.1(10) . . . . ?
C45 C46 C51 C50 178.3(7) . . . . ?
C56 N5 C52 C53 -1.8(8) . . . . ?
Al1 N5 C52 C53 175.2(4) . . . . ?
N5 C52 C53 C54 1.9(9) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C52 C53 C54 C57 -179.0(5) . . . . ?
C53 C54 C55 C56 -0.8(9) . . . . ?
C57 C54 C55 C56 177.8(6) . . . . ?
C52 N5 C56 C55 0.4(8) . . . . ?
Al1 N5 C56 C55 -176.6(5) . . . . ?
C54 C55 C56 N5 0.9(10) . . . . ?
C53 C54 C57 C58 147.5(8) . . . . ?
C55 C54 C57 C58 -31.0(10) . . . . ?
C53 C54 C57 C59 -76.9(8) . . . . ?
C55 C54 C57 C59 104.6(7) . . . . ?
C53 C54 C57 C60 38.7(8) . . . . ?
C55 C54 C57 C60 -139.8(7) . . . . ?
Cl2" C1' Cl1" Cl3" 98.1(10) . . . . ?
Cl1 C1' Cl1" Cl3" 157.0(10) . . . . ?
Cl3 C1' Cl1" Cl3" -11.0(5) . . . . ?
Cl2 C1' Cl1" Cl3" 112.5(8) . . . . ?
Cl2" C1' Cl3" Cl1" -121.8(9) . . . . ?
Cl1 C1' Cl3" Cl1" -9.9(4) . . . . ?
Cl3 C1' Cl3" Cl1" 156.3(11) . . . . ?
Cl2 C1' Cl3" Cl1" -117.5(8) . . . . ?
_chemical_name_common            'COMPLEX 3*4-tert-butylpyridine'