# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 895833'
#TrackingRef '- Crystal structure data.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H94 Al2 N4 O2 Si'
_chemical_formula_weight         1105.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   21.960(3)
_cell_length_b                   15.053(2)
_cell_length_c                   22.295(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.445(2)
_cell_angle_gamma                90.00
_cell_volume                     6540.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17190
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            51638
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14982
_reflns_number_gt                12068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0761P)^2^+3.6000P] 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         14982
_refine_ls_number_parameters     749
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.52206(3) 0.57950(3) 0.85234(3) 0.02221(12) Uani 1 1 d . . .
Al2 Al 0.43867(3) 0.32282(4) 0.63711(3) 0.02326(12) Uani 1 1 d . . .
Si1 Si 0.50673(2) 0.50045(3) 0.71039(2) 0.02161(11) Uani 1 1 d . . .
O1 O 0.50454(6) 0.55664(8) 0.77116(6) 0.0273(3) Uani 1 1 d . . .
O2 O 0.46156(6) 0.41009(8) 0.69343(6) 0.0246(3) Uani 1 1 d . . .
N1 N 0.58861(7) 0.67140(10) 0.89441(7) 0.0231(3) Uani 1 1 d . . .
N2 N 0.44942(7) 0.63834(11) 0.86047(7) 0.0264(3) Uani 1 1 d . . .
N3 N 0.44130(7) 0.20985(10) 0.67692(7) 0.0234(3) Uani 1 1 d . . .
N4 N 0.34304(7) 0.31773(10) 0.57469(7) 0.0229(3) Uani 1 1 d . . .
C1 C 0.63945(10) 0.75607(13) 0.83426(10) 0.0311(4) Uani 1 1 d . . .
C2 C 0.69623(11) 0.77352(15) 0.82376(11) 0.0389(5) Uani 1 1 d . . .
H2 H 0.6931 0.8185 0.7926 0.047 Uiso 1 1 calc R . .
C3 C 0.75669(11) 0.72721(16) 0.85743(11) 0.0408(5) Uani 1 1 d . . .
H3 H 0.7950 0.7414 0.8503 0.049 Uiso 1 1 calc R . .
C4 C 0.76156(10) 0.66032(15) 0.90150(10) 0.0373(5) Uani 1 1 d . . .
H4 H 0.8032 0.6279 0.9238 0.045 Uiso 1 1 calc R . .
C5 C 0.70649(9) 0.63910(13) 0.91409(9) 0.0292(4) Uani 1 1 d . . .
C6 C 0.64604(9) 0.68887(12) 0.88077(9) 0.0257(4) Uani 1 1 d . . .
C7 C 0.59015(9) 0.70746(12) 0.94973(9) 0.0278(4) Uani 1 1 d . . .
C8 C 0.53473(10) 0.70086(14) 0.96448(10) 0.0337(4) Uani 1 1 d . . .
H8 H 0.5441 0.7157 1.0093 0.040 Uiso 1 1 calc R . .
C9 C 0.46750(10) 0.67509(14) 0.92111(10) 0.0329(4) Uani 1 1 d . . .
C10 C 0.37654(9) 0.63466(13) 0.81452(9) 0.0279(4) Uani 1 1 d . . .
C11 C 0.34491(10) 0.71040(14) 0.77597(11) 0.0359(4) Uani 1 1 d . . .
C12 C 0.27364(11) 0.70998(16) 0.73749(12) 0.0430(5) Uani 1 1 d . . .
H12 H 0.2511 0.7611 0.7120 0.052 Uiso 1 1 calc R . .
C13 C 0.23543(10) 0.63663(17) 0.73591(11) 0.0435(5) Uani 1 1 d . . .
H13 H 0.1869 0.6379 0.7103 0.052 Uiso 1 1 calc R . .
C14 C 0.26781(10) 0.56165(17) 0.77142(11) 0.0421(5) Uani 1 1 d . . .
H14 H 0.2411 0.5107 0.7686 0.051 Uiso 1 1 calc R . .
C15 C 0.33888(10) 0.55834(15) 0.81152(10) 0.0345(4) Uani 1 1 d . . .
C16 C 0.57337(11) 0.80866(14) 0.79746(11) 0.0368(5) Uani 1 1 d . . .
H16 H 0.5345 0.7674 0.7890 0.044 Uiso 1 1 calc R . .
C17 C 0.56245(13) 0.84333(18) 0.72885(12) 0.0523(6) Uani 1 1 d . . .
H17A H 0.5953 0.8912 0.7356 0.063 Uiso 1 1 calc R . .
H17B H 0.5156 0.8662 0.7036 0.063 Uiso 1 1 calc R . .
H17C H 0.5695 0.7949 0.7033 0.063 Uiso 1 1 calc R . .
C18 C 0.56938(14) 0.88580(16) 0.84051(14) 0.0531(6) Uani 1 1 d . . .
H18A H 0.5691 0.8622 0.8814 0.064 Uiso 1 1 calc R . .
H18B H 0.5272 0.9198 0.8144 0.064 Uiso 1 1 calc R . .
H18C H 0.6092 0.9247 0.8533 0.064 Uiso 1 1 calc R . .
C19 C 0.71277(10) 0.56195(14) 0.96072(10) 0.0327(4) Uani 1 1 d . . .
H19 H 0.6747 0.5673 0.9734 0.039 Uiso 1 1 calc R . .
C20 C 0.70352(14) 0.47413(16) 0.92323(12) 0.0492(6) Uani 1 1 d . . .
H20A H 0.7396 0.4679 0.9093 0.059 Uiso 1 1 calc R . .
H20B H 0.6585 0.4733 0.8832 0.059 Uiso 1 1 calc R . .
H20C H 0.7065 0.4248 0.9532 0.059 Uiso 1 1 calc R . .
C21 C 0.78100(12) 0.5628(2) 1.02623(12) 0.0557(7) Uani 1 1 d . . .
H21A H 0.8189 0.5509 1.0156 0.067 Uiso 1 1 calc R . .
H21B H 0.7801 0.5169 1.0570 0.067 Uiso 1 1 calc R . .
H21C H 0.7876 0.6211 1.0479 0.067 Uiso 1 1 calc R . .
C22 C 0.65243(11) 0.75770(14) 0.99924(10) 0.0368(5) Uani 1 1 d . . .
H22A H 0.6901 0.7159 1.0236 0.044 Uiso 1 1 calc R . .
H22B H 0.6415 0.7892 1.0315 0.044 Uiso 1 1 calc R . .
H22C H 0.6662 0.8007 0.9748 0.044 Uiso 1 1 calc R . .
C23 C 0.41484(12) 0.6890(2) 0.94597(12) 0.0517(6) Uani 1 1 d . . .
H23A H 0.3727 0.7132 0.9093 0.062 Uiso 1 1 calc R . .
H23B H 0.4329 0.7307 0.9840 0.062 Uiso 1 1 calc R . .
H23C H 0.4047 0.6321 0.9608 0.062 Uiso 1 1 calc R . .
C24 C 0.38568(12) 0.79206(15) 0.77585(15) 0.0513(6) Uani 1 1 d . . .
H24 H 0.4352 0.7746 0.7965 0.062 Uiso 1 1 calc R . .
C25 C 0.36494(15) 0.82447(17) 0.70441(16) 0.0606(7) Uani 1 1 d . . .
H25A H 0.3659 0.7746 0.6766 0.073 Uiso 1 1 calc R . .
H25B H 0.3971 0.8705 0.7056 0.073 Uiso 1 1 calc R . .
H25C H 0.3185 0.8492 0.6850 0.073 Uiso 1 1 calc R . .
C26 C 0.37892(18) 0.86670(18) 0.81907(17) 0.0754(9) Uani 1 1 d . . .
H26A H 0.3304 0.8825 0.8017 0.090 Uiso 1 1 calc R . .
H26B H 0.4047 0.9188 0.8171 0.090 Uiso 1 1 calc R . .
H26C H 0.3973 0.8465 0.8660 0.090 Uiso 1 1 calc R . .
C27 C 0.37211(11) 0.47388(17) 0.84965(13) 0.0490(6) Uani 1 1 d . . .
H27 H 0.4214 0.4873 0.8807 0.059 Uiso 1 1 calc R . .
C28 C 0.36999(15) 0.40105(18) 0.80035(17) 0.0658(8) Uani 1 1 d . . .
H28A H 0.3920 0.3471 0.8257 0.079 Uiso 1 1 calc R . .
H28B H 0.3944 0.4216 0.7756 0.079 Uiso 1 1 calc R . .
H28C H 0.3222 0.3880 0.7683 0.079 Uiso 1 1 calc R . .
C29 C 0.33904(15) 0.4417(2) 0.89270(15) 0.0722(9) Uani 1 1 d . . .
H29A H 0.3413 0.4890 0.9239 0.087 Uiso 1 1 calc R . .
H29B H 0.3636 0.3893 0.9186 0.087 Uiso 1 1 calc R . .
H29C H 0.2910 0.4262 0.8633 0.087 Uiso 1 1 calc R . .
C30 C 0.53670(9) 0.12736(13) 0.67516(10) 0.0293(4) Uani 1 1 d . . .
C31 C 0.60354(10) 0.09477(15) 0.70954(12) 0.0395(5) Uani 1 1 d . . .
H31 H 0.6235 0.0664 0.6848 0.047 Uiso 1 1 calc R . .
C32 C 0.64107(11) 0.10287(16) 0.77833(12) 0.0452(5) Uani 1 1 d . . .
H32 H 0.6869 0.0814 0.8006 0.054 Uiso 1 1 calc R . .
C33 C 0.61219(11) 0.14239(15) 0.81519(11) 0.0428(5) Uani 1 1 d . . .
H33 H 0.6382 0.1464 0.8629 0.051 Uiso 1 1 calc R . .
C34 C 0.54553(10) 0.17658(13) 0.78382(10) 0.0325(4) Uani 1 1 d . . .
C35 C 0.50868(9) 0.16950(12) 0.71305(9) 0.0250(4) Uani 1 1 d . . .
C36 C 0.38623(9) 0.16222(12) 0.66774(9) 0.0252(4) Uani 1 1 d . . .
C37 C 0.31932(9) 0.18892(13) 0.62448(10) 0.0294(4) Uani 1 1 d . . .
H37 H 0.2835 0.1565 0.6271 0.035 Uiso 1 1 calc R . .
C38 C 0.29940(9) 0.25843(12) 0.57756(9) 0.0262(4) Uani 1 1 d . . .
C39 C 0.31764(9) 0.38278(12) 0.52048(9) 0.0257(4) Uani 1 1 d . . .
C40 C 0.33061(9) 0.36896(13) 0.46469(9) 0.0283(4) Uani 1 1 d . B .
C41 C 0.31040(11) 0.43502(15) 0.41572(10) 0.0371(5) Uani 1 1 d . . .
H41 H 0.3195 0.4278 0.3783 0.045 Uiso 1 1 calc R . .
C42 C 0.27732(12) 0.51106(15) 0.42027(11) 0.0428(5) Uani 1 1 d . . .
H42 H 0.2639 0.5554 0.3862 0.051 Uiso 1 1 calc R . .
C43 C 0.26395(11) 0.52214(15) 0.47404(11) 0.0399(5) Uani 1 1 d . . .
H43 H 0.2408 0.5742 0.4764 0.048 Uiso 1 1 calc R . .
C44 C 0.28353(9) 0.45883(13) 0.52546(10) 0.0312(4) Uani 1 1 d . . .
C45 C 0.49656(11) 0.11324(14) 0.59950(10) 0.0345(4) Uani 1 1 d . . .
H45 H 0.4531 0.1483 0.5829 0.041 Uiso 1 1 calc R . .
C46 C 0.47695(13) 0.01533(16) 0.58267(12) 0.0479(6) Uani 1 1 d . . .
H46A H 0.5187 -0.0205 0.5974 0.058 Uiso 1 1 calc R . .
H46B H 0.4486 0.0087 0.5338 0.058 Uiso 1 1 calc R . .
H46C H 0.4510 -0.0048 0.6060 0.058 Uiso 1 1 calc R . .
C47 C 0.53523(14) 0.14588(18) 0.56193(13) 0.0534(6) Uani 1 1 d . . .
H47A H 0.5497 0.2075 0.5748 0.064 Uiso 1 1 calc R . .
H47B H 0.5051 0.1427 0.5131 0.064 Uiso 1 1 calc R . .
H47C H 0.5757 0.1085 0.5737 0.064 Uiso 1 1 calc R . .
C48 C 0.51534(12) 0.21853(14) 0.82588(10) 0.0403(5) Uani 1 1 d . . .
H48 H 0.4661 0.2328 0.7952 0.048 Uiso 1 1 calc R . .
C49 C 0.51781(16) 0.15455(17) 0.88065(12) 0.0569(7) Uani 1 1 d . . .
H49A H 0.4991 0.0968 0.8602 0.068 Uiso 1 1 calc R . .
H49B H 0.4905 0.1789 0.9013 0.068 Uiso 1 1 calc R . .
H49C H 0.5655 0.1472 0.9154 0.068 Uiso 1 1 calc R . .
C50 C 0.55210(15) 0.30512(15) 0.85837(11) 0.0508(6) Uani 1 1 d . . .
H50A H 0.6010 0.2933 0.8867 0.061 Uiso 1 1 calc R . .
H50B H 0.5324 0.3298 0.8863 0.061 Uiso 1 1 calc R . .
H50C H 0.5464 0.3478 0.8229 0.061 Uiso 1 1 calc R . .
C51 C 0.39516(10) 0.07409(13) 0.70289(10) 0.0331(4) Uani 1 1 d . . .
H51A H 0.4239 0.0352 0.6912 0.040 Uiso 1 1 calc R . .
H51B H 0.3502 0.0464 0.6884 0.040 Uiso 1 1 calc R . .
H51C H 0.4172 0.0834 0.7519 0.040 Uiso 1 1 calc R . .
C52 C 0.22447(10) 0.26251(15) 0.52753(11) 0.0377(5) Uani 1 1 d . . .
H52A H 0.2012 0.3049 0.5434 0.045 Uiso 1 1 calc R . .
H52B H 0.2039 0.2035 0.5231 0.045 Uiso 1 1 calc R . .
H52C H 0.2195 0.2818 0.4835 0.045 Uiso 1 1 calc R . .
C53 C 0.36389(11) 0.28400(14) 0.45640(10) 0.0337(4) Uani 1 1 d D . .
H53 H 0.4042 0.2721 0.5013 0.040 Uiso 1 1 calc R A 1
C54 C 0.39197(15) 0.2898(2) 0.40500(15) 0.0441(7) Uani 0.828(4) 1 d P B 1
H54A H 0.3537 0.2924 0.3592 0.053 Uiso 0.828(4) 1 calc PR B 1
H54B H 0.4201 0.2373 0.4093 0.053 Uiso 0.828(4) 1 calc PR B 1
H54C H 0.4201 0.3434 0.4137 0.053 Uiso 0.828(4) 1 calc PR B 1
C55 C 0.31798(17) 0.20309(19) 0.44008(16) 0.0492(8) Uani 0.828(4) 1 d P B 1
H55A H 0.3066 0.1921 0.4771 0.059 Uiso 0.828(4) 1 calc PR B 1
H55B H 0.3419 0.1513 0.4345 0.059 Uiso 0.828(4) 1 calc PR B 1
H55C H 0.2757 0.2135 0.3981 0.059 Uiso 0.828(4) 1 calc PR B 1
C55' C 0.3049(5) 0.2405(10) 0.3949(5) 0.0492(8) Uani 0.172(4) 1 d PD B 2
H55D H 0.2637 0.2393 0.4014 0.059 Uiso 0.172(4) 1 calc PR B 2
H55E H 0.3177 0.1796 0.3898 0.059 Uiso 0.172(4) 1 calc PR B 2
H55F H 0.2955 0.2747 0.3542 0.059 Uiso 0.172(4) 1 calc PR B 2
C54' C 0.4212(6) 0.3150(10) 0.4407(8) 0.0441(7) Uani 0.172(4) 1 d PD B 2
H54D H 0.4012 0.3419 0.3957 0.053 Uiso 0.172(4) 1 calc PR B 2
H54E H 0.4496 0.2640 0.4421 0.053 Uiso 0.172(4) 1 calc PR B 2
H54F H 0.4497 0.3589 0.4744 0.053 Uiso 0.172(4) 1 calc PR B 2
C56 C 0.26774(11) 0.47562(14) 0.58410(11) 0.0369(5) Uani 1 1 d . . .
H56 H 0.2823 0.4222 0.6141 0.044 Uiso 1 1 calc R . .
C57 C 0.30758(12) 0.55571(16) 0.62554(12) 0.0465(6) Uani 1 1 d . . .
H57A H 0.3569 0.5438 0.6452 0.056 Uiso 1 1 calc R . .
H57B H 0.2951 0.5667 0.6618 0.056 Uiso 1 1 calc R . .
H57C H 0.2963 0.6081 0.5962 0.056 Uiso 1 1 calc R . .
C58 C 0.19015(12) 0.49057(16) 0.55970(14) 0.0487(6) Uani 1 1 d . . .
H58A H 0.1758 0.5458 0.5335 0.058 Uiso 1 1 calc R . .
H58B H 0.1814 0.4948 0.5989 0.058 Uiso 1 1 calc R . .
H58C H 0.1642 0.4406 0.5312 0.058 Uiso 1 1 calc R . .
C59 C 0.59804(9) 0.47218(13) 0.73274(8) 0.0250(4) Uani 1 1 d . . .
C60 C 0.64448(9) 0.54137(13) 0.74322(9) 0.0299(4) Uani 1 1 d . . .
H60 H 0.6290 0.6011 0.7391 0.036 Uiso 1 1 calc R . .
C61 C 0.71275(10) 0.52491(16) 0.75960(10) 0.0371(5) Uani 1 1 d . . .
H61 H 0.7432 0.5731 0.7665 0.045 Uiso 1 1 calc R . .
C62 C 0.73608(10) 0.43874(16) 0.76584(11) 0.0418(5) Uani 1 1 d . . .
H62 H 0.7827 0.4273 0.7772 0.050 Uiso 1 1 calc R . .
C63 C 0.69126(11) 0.36896(16) 0.75545(11) 0.0406(5) Uani 1 1 d . . .
H63 H 0.7072 0.3095 0.7596 0.049 Uiso 1 1 calc R . .
C64 C 0.62318(10) 0.38555(14) 0.73893(10) 0.0318(4) Uani 1 1 d . . .
H64 H 0.5930 0.3369 0.7317 0.038 Uiso 1 1 calc R . .
C65 C 0.47331(9) 0.57444(13) 0.63434(9) 0.0276(4) Uani 1 1 d . . .
C66 C 0.45437(11) 0.66235(14) 0.63704(12) 0.0387(5) Uani 1 1 d . . .
H66 H 0.4614 0.6867 0.6790 0.046 Uiso 1 1 calc R . .
C67 C 0.42541(13) 0.71467(17) 0.57927(14) 0.0517(6) Uani 1 1 d . . .
H67 H 0.4127 0.7743 0.5821 0.062 Uiso 1 1 calc R . .
C68 C 0.41503(12) 0.68074(18) 0.51828(13) 0.0533(7) Uani 1 1 d . . .
H68 H 0.3941 0.7164 0.4787 0.064 Uiso 1 1 calc R . .
C69 C 0.43494(12) 0.59465(18) 0.51405(11) 0.0487(6) Uani 1 1 d . . .
H69 H 0.4290 0.5716 0.4720 0.058 Uiso 1 1 calc R . .
C70 C 0.46374(11) 0.54222(15) 0.57190(10) 0.0366(5) Uani 1 1 d . . .
H70 H 0.4772 0.4831 0.5688 0.044 Uiso 1 1 calc R . .
H01 H 0.5430(11) 0.5023(13) 0.8999(10) 0.031(5) Uiso 1 1 d . . .
H02 H 0.4824(11) 0.3199(14) 0.6012(11) 0.036(6) Uiso 1 1 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 0.0225(2) 0.0216(3) 0.0242(3) -0.0027(2) 0.0122(2) -0.00224(19)
Al2 0.0225(2) 0.0245(3) 0.0213(3) -0.0004(2) 0.0088(2) -0.0004(2)
Si1 0.0221(2) 0.0225(3) 0.0206(2) -0.00158(18) 0.01018(18) -0.00105(17)
O1 0.0263(6) 0.0293(7) 0.0284(6) -0.0070(5) 0.0143(5) -0.0024(5)
O2 0.0251(6) 0.0235(6) 0.0238(6) -0.0008(5) 0.0102(5) -0.0011(5)
N1 0.0239(7) 0.0221(7) 0.0233(7) -0.0010(6) 0.0110(6) -0.0029(6)
N2 0.0233(7) 0.0323(9) 0.0255(7) -0.0053(6) 0.0128(6) -0.0016(6)
N3 0.0239(7) 0.0226(8) 0.0206(7) -0.0003(6) 0.0077(6) 0.0021(6)
N4 0.0241(7) 0.0223(7) 0.0204(7) -0.0004(6) 0.0085(6) -0.0001(6)
C1 0.0336(10) 0.0292(10) 0.0284(9) -0.0022(8) 0.0125(8) -0.0105(8)
C2 0.0419(11) 0.0425(12) 0.0346(11) 0.0006(9) 0.0195(9) -0.0159(9)
C3 0.0326(10) 0.0533(14) 0.0412(12) -0.0060(10) 0.0211(9) -0.0151(9)
C4 0.0255(9) 0.0503(13) 0.0348(11) -0.0035(9) 0.0128(8) -0.0046(8)
C5 0.0256(9) 0.0331(10) 0.0274(9) -0.0021(8) 0.0111(7) -0.0046(7)
C6 0.0255(8) 0.0265(9) 0.0248(8) -0.0033(7) 0.0112(7) -0.0081(7)
C7 0.0306(9) 0.0243(9) 0.0265(9) -0.0050(7) 0.0113(8) -0.0029(7)
C8 0.0345(10) 0.0431(12) 0.0256(9) -0.0102(8) 0.0157(8) -0.0025(8)
C9 0.0318(10) 0.0420(12) 0.0301(10) -0.0076(8) 0.0187(8) -0.0005(8)
C10 0.0239(8) 0.0368(11) 0.0263(9) -0.0056(8) 0.0145(7) -0.0004(7)
C11 0.0315(10) 0.0321(11) 0.0463(12) -0.0022(9) 0.0198(9) 0.0050(8)
C12 0.0311(10) 0.0475(13) 0.0496(13) 0.0017(10) 0.0179(10) 0.0124(9)
C13 0.0243(9) 0.0659(16) 0.0388(12) -0.0008(11) 0.0132(9) 0.0052(10)
C14 0.0271(10) 0.0600(15) 0.0407(12) 0.0005(11) 0.0168(9) -0.0080(9)
C15 0.0272(9) 0.0466(12) 0.0315(10) 0.0021(9) 0.0150(8) -0.0036(8)
C16 0.0388(11) 0.0313(11) 0.0363(11) 0.0080(9) 0.0140(9) -0.0031(8)
C17 0.0498(14) 0.0536(15) 0.0444(13) 0.0210(11) 0.0139(11) -0.0049(11)
C18 0.0569(15) 0.0355(13) 0.0581(15) 0.0045(11) 0.0188(12) 0.0051(11)
C19 0.0290(9) 0.0386(11) 0.0278(9) 0.0067(8) 0.0108(8) 0.0046(8)
C20 0.0682(16) 0.0368(13) 0.0459(13) 0.0092(10) 0.0291(12) 0.0128(11)
C21 0.0348(12) 0.082(2) 0.0355(12) 0.0147(12) 0.0039(10) 0.0035(12)
C22 0.0405(11) 0.0367(11) 0.0313(10) -0.0111(9) 0.0149(9) -0.0105(9)
C23 0.0402(12) 0.0810(18) 0.0441(13) -0.0244(12) 0.0281(11) -0.0054(12)
C24 0.0375(12) 0.0301(12) 0.0803(18) 0.0058(12) 0.0222(12) 0.0077(9)
C25 0.0579(16) 0.0392(14) 0.095(2) 0.0177(14) 0.0445(16) 0.0124(11)
C26 0.082(2) 0.0372(15) 0.083(2) -0.0060(15) 0.0178(18) 0.0055(14)
C27 0.0295(10) 0.0570(15) 0.0543(14) 0.0221(12) 0.0140(10) -0.0069(10)
C28 0.0546(16) 0.0460(15) 0.103(2) 0.0149(16) 0.0411(17) 0.0008(12)
C29 0.0577(16) 0.092(2) 0.0635(18) 0.0319(17) 0.0250(14) -0.0189(16)
C30 0.0258(9) 0.0274(10) 0.0327(10) 0.0022(8) 0.0117(8) 0.0002(7)
C31 0.0300(10) 0.0380(12) 0.0482(12) 0.0050(10) 0.0162(9) 0.0075(8)
C32 0.0258(10) 0.0453(13) 0.0500(13) 0.0067(11) 0.0051(9) 0.0080(9)
C33 0.0372(11) 0.0375(12) 0.0323(11) 0.0029(9) -0.0024(9) -0.0016(9)
C34 0.0366(10) 0.0256(10) 0.0256(9) 0.0008(8) 0.0059(8) 0.0009(8)
C35 0.0234(8) 0.0199(9) 0.0253(9) 0.0029(7) 0.0057(7) -0.0004(6)
C36 0.0286(9) 0.0256(9) 0.0237(8) 0.0015(7) 0.0140(7) 0.0017(7)
C37 0.0261(9) 0.0313(10) 0.0334(10) 0.0045(8) 0.0159(8) 0.0002(7)
C38 0.0234(8) 0.0292(10) 0.0268(9) 0.0002(7) 0.0124(7) 0.0022(7)
C39 0.0204(8) 0.0282(10) 0.0223(8) 0.0021(7) 0.0046(7) -0.0019(7)
C40 0.0261(9) 0.0314(10) 0.0212(8) 0.0007(7) 0.0057(7) -0.0044(7)
C41 0.0380(11) 0.0421(12) 0.0238(9) 0.0035(8) 0.0078(8) -0.0052(9)
C42 0.0462(12) 0.0400(13) 0.0289(10) 0.0120(9) 0.0059(9) 0.0014(10)
C43 0.0372(11) 0.0338(11) 0.0375(11) 0.0052(9) 0.0076(9) 0.0069(9)
C44 0.0270(9) 0.0319(10) 0.0289(9) 0.0014(8) 0.0080(7) 0.0034(7)
C45 0.0364(10) 0.0381(11) 0.0323(10) 0.0023(9) 0.0185(8) 0.0090(8)
C46 0.0549(14) 0.0484(14) 0.0382(12) -0.0079(10) 0.0195(11) -0.0039(11)
C47 0.0685(17) 0.0566(16) 0.0519(14) 0.0058(12) 0.0421(13) 0.0039(13)
C48 0.0535(13) 0.0351(12) 0.0252(10) -0.0029(8) 0.0121(9) 0.0045(10)
C49 0.090(2) 0.0460(15) 0.0350(12) -0.0041(11) 0.0289(13) -0.0062(13)
C50 0.0771(18) 0.0328(12) 0.0299(11) -0.0029(9) 0.0139(11) 0.0026(11)
C51 0.0316(10) 0.0307(10) 0.0375(10) 0.0085(8) 0.0164(8) 0.0012(8)
C52 0.0225(9) 0.0404(12) 0.0443(12) 0.0107(9) 0.0103(8) -0.0015(8)
C53 0.0393(11) 0.0355(11) 0.0268(9) -0.0021(8) 0.0156(8) -0.0029(8)
C54 0.0389(15) 0.0557(18) 0.0436(16) 0.0008(14) 0.0240(13) 0.0004(13)
C55 0.0649(19) 0.0407(16) 0.0550(18) -0.0153(13) 0.0389(16) -0.0138(13)
C55' 0.0649(19) 0.0407(16) 0.0550(18) -0.0153(13) 0.0389(16) -0.0138(13)
C54' 0.0389(15) 0.0557(18) 0.0436(16) 0.0008(14) 0.0240(13) 0.0004(13)
C56 0.0367(11) 0.0338(11) 0.0410(11) 0.0024(9) 0.0185(9) 0.0088(8)
C57 0.0388(12) 0.0540(15) 0.0486(13) -0.0122(11) 0.0218(10) -0.0023(10)
C58 0.0368(12) 0.0418(13) 0.0688(16) -0.0034(12) 0.0253(11) 0.0045(10)
C59 0.0250(8) 0.0318(10) 0.0194(8) -0.0029(7) 0.0112(7) 0.0002(7)
C60 0.0299(9) 0.0338(10) 0.0294(9) -0.0017(8) 0.0166(8) -0.0030(8)
C61 0.0293(10) 0.0530(13) 0.0335(10) -0.0071(9) 0.0182(8) -0.0076(9)
C62 0.0270(10) 0.0626(15) 0.0380(11) -0.0138(10) 0.0167(9) 0.0007(9)
C63 0.0345(11) 0.0447(13) 0.0390(11) -0.0103(10) 0.0138(9) 0.0084(9)
C64 0.0297(9) 0.0333(11) 0.0301(10) -0.0051(8) 0.0119(8) 0.0012(8)
C65 0.0256(8) 0.0277(10) 0.0291(9) 0.0037(7) 0.0122(7) -0.0008(7)
C66 0.0420(11) 0.0318(11) 0.0432(12) 0.0072(9) 0.0205(10) 0.0031(9)
C67 0.0472(13) 0.0411(13) 0.0667(17) 0.0226(12) 0.0261(12) 0.0105(10)
C68 0.0417(13) 0.0613(17) 0.0470(14) 0.0297(12) 0.0120(11) -0.0002(11)
C69 0.0470(13) 0.0627(16) 0.0311(11) 0.0080(11) 0.0135(10) -0.0128(11)
C70 0.0397(11) 0.0402(12) 0.0278(10) 0.0014(8) 0.0137(8) -0.0072(9)

_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 1.7030(14) . ?
Al1 N2 1.9047(16) . ?
Al1 N1 1.9146(15) . ?
Al1 H01 1.50(2) . ?
Al2 O2 1.7243(13) . ?
Al2 N3 1.9068(16) . ?
Al2 N4 1.9128(16) . ?
Al2 H02 1.51(2) . ?
Si1 O1 1.6168(13) . ?
Si1 O2 1.6222(13) . ?
Si1 C65 1.8725(19) . ?
Si1 C59 1.8785(18) . ?
N1 C7 1.334(2) . ?
N1 C6 1.451(2) . ?
N2 C9 1.341(2) . ?
N2 C10 1.450(2) . ?
N3 C36 1.338(2) . ?
N3 C35 1.452(2) . ?
N4 C38 1.333(2) . ?
N4 C39 1.452(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.407(3) . ?
C1 C16 1.519(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 C19 1.522(3) . ?
C7 C8 1.403(3) . ?
C7 C22 1.506(3) . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C23 1.510(3) . ?
C10 C15 1.399(3) . ?
C10 C11 1.404(3) . ?
C11 C12 1.396(3) . ?
C11 C24 1.521(3) . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C27 1.516(3) . ?
C16 C17 1.527(3) . ?
C16 C18 1.534(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.527(3) . ?
C19 C21 1.537(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.521(4) . ?
C24 C26 1.531(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.525(3) . ?
C27 C28 1.538(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.395(3) . ?
C30 C35 1.405(3) . ?
C30 C45 1.516(3) . ?
C31 C32 1.372(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(3) . ?
C34 C48 1.514(3) . ?
C36 C37 1.395(2) . ?
C36 C51 1.507(3) . ?
C37 C38 1.399(3) . ?
C37 H37 0.9500 . ?
C38 C52 1.505(2) . ?
C39 C44 1.400(3) . ?
C39 C40 1.414(3) . ?
C40 C41 1.390(3) . ?
C40 C53 1.526(3) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 H43 0.9500 . ?
C44 C56 1.520(3) . ?
C45 C47 1.523(3) . ?
C45 C46 1.533(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.528(3) . ?
C48 C49 1.536(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.515(3) . ?
C53 C54' 1.527(3) . ?
C53 C55' 1.533(3) . ?
C53 C54 1.534(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C56 C57 1.526(3) . ?
C56 C58 1.548(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C64 1.398(3) . ?
C59 C60 1.400(3) . ?
C60 C61 1.392(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.396(3) . ?
C65 C66 1.397(3) . ?
C66 C67 1.389(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.391(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?

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 N2 113.96(7) . . ?
O1 Al1 N1 114.46(7) . . ?
N2 Al1 N1 95.80(7) . . ?
O1 Al1 H01 116.2(8) . . ?
N2 Al1 H01 107.0(8) . . ?
N1 Al1 H01 107.3(8) . . ?
O2 Al2 N3 113.85(6) . . ?
O2 Al2 N4 114.46(7) . . ?
N3 Al2 N4 95.19(7) . . ?
O2 Al2 H02 111.4(8) . . ?
N3 Al2 H02 109.4(8) . . ?
N4 Al2 H02 111.5(8) . . ?
O1 Si1 O2 112.51(7) . . ?
O1 Si1 C65 107.28(8) . . ?
O2 Si1 C65 110.20(8) . . ?
O1 Si1 C59 109.67(7) . . ?
O2 Si1 C59 109.58(8) . . ?
C65 Si1 C59 107.46(8) . . ?
Si1 O1 Al1 156.49(9) . . ?
Si1 O2 Al2 138.61(8) . . ?
C7 N1 C6 117.77(15) . . ?
C7 N1 Al1 115.81(12) . . ?
C6 N1 Al1 124.69(11) . . ?
C9 N2 C10 116.46(15) . . ?
C9 N2 Al1 114.59(13) . . ?
C10 N2 Al1 127.96(12) . . ?
C36 N3 C35 118.61(15) . . ?
C36 N3 Al2 125.12(12) . . ?
C35 N3 Al2 115.84(11) . . ?
C38 N4 C39 118.87(15) . . ?
C38 N4 Al2 124.37(12) . . ?
C39 N4 Al2 116.76(11) . . ?
C2 C1 C6 117.55(19) . . ?
C2 C1 C16 121.08(18) . . ?
C6 C1 C16 121.37(17) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.87(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.82(18) . . ?
C4 C5 C19 119.79(18) . . ?
C6 C5 C19 122.35(16) . . ?
C5 C6 C1 121.67(17) . . ?
C5 C6 N1 119.61(16) . . ?
C1 C6 N1 118.72(16) . . ?
N1 C7 C8 122.21(17) . . ?
N1 C7 C22 120.62(17) . . ?
C8 C7 C22 117.17(17) . . ?
C9 C8 C7 127.74(17) . . ?
C9 C8 H8 116.1 . . ?
C7 C8 H8 116.1 . . ?
N2 C9 C8 122.70(17) . . ?
N2 C9 C23 120.44(18) . . ?
C8 C9 C23 116.85(18) . . ?
C15 C10 C11 121.53(18) . . ?
C15 C10 N2 120.05(17) . . ?
C11 C10 N2 118.36(17) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C24 119.8(2) . . ?
C10 C11 C24 122.13(18) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.76(19) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 117.6(2) . . ?
C14 C15 C27 119.71(19) . . ?
C10 C15 C27 122.72(18) . . ?
C1 C16 C17 112.88(19) . . ?
C1 C16 C18 111.85(18) . . ?
C17 C16 C18 109.89(19) . . ?
C1 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C18 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 C20 109.84(17) . . ?
C5 C19 C21 112.61(18) . . ?
C20 C19 C21 110.67(19) . . ?
C5 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C11 111.6(2) . . ?
C25 C24 C26 110.8(2) . . ?
C11 C24 C26 111.3(2) . . ?
C25 C24 H24 107.6 . . ?
C11 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C27 C29 111.9(2) . . ?
C15 C27 C28 110.4(2) . . ?
C29 C27 C28 110.9(2) . . ?
C15 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.03(18) . . ?
C31 C30 C45 119.17(18) . . ?
C35 C30 C45 122.77(16) . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 121.5(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 117.51(19) . . ?
C33 C34 C48 120.02(18) . . ?
C35 C34 C48 122.46(18) . . ?
C30 C35 C34 121.58(17) . . ?
C30 C35 N3 118.16(15) . . ?
C34 C35 N3 120.20(16) . . ?
N3 C36 C37 122.77(16) . . ?
N3 C36 C51 120.03(16) . . ?
C37 C36 C51 117.16(16) . . ?
C36 C37 C38 126.81(17) . . ?
C36 C37 H37 116.6 . . ?
C38 C37 H37 116.6 . . ?
N4 C38 C37 123.56(16) . . ?
N4 C38 C52 120.13(16) . . ?
C37 C38 C52 116.29(16) . . ?
C44 C39 C40 121.49(17) . . ?
C44 C39 N4 119.96(16) . . ?
C40 C39 N4 118.50(16) . . ?
C41 C40 C39 117.71(18) . . ?
C41 C40 C53 120.13(18) . . ?
C39 C40 C53 122.13(16) . . ?
C42 C41 C40 121.5(2) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 121.7(2) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 117.77(18) . . ?
C43 C44 C56 119.09(18) . . ?
C39 C44 C56 123.14(17) . . ?
C30 C45 C47 112.40(19) . . ?
C30 C45 C46 111.16(17) . . ?
C47 C45 C46 109.90(19) . . ?
C30 C45 H45 107.7 . . ?
C47 C45 H45 107.7 . . ?
C46 C45 H45 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C48 C50 111.3(2) . . ?
C34 C48 C49 111.46(19) . . ?
C50 C48 C49 109.91(18) . . ?
C34 C48 H48 108.0 . . ?
C50 C48 H48 108.0 . . ?
C49 C48 H48 108.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C36 C51 H51A 109.5 . . ?
C36 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C36 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C52 H52A 109.5 . . ?
C38 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C38 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C40 113.59(19) . . ?
C55 C53 C54' 135.9(6) . . ?
C40 C53 C54' 105.3(6) . . ?
C55 C53 C55' 41.1(6) . . ?
C40 C53 C55' 102.2(6) . . ?
C54' C53 C55' 111.9(8) . . ?
C55 C53 C54 108.6(2) . . ?
C40 C53 C54 115.00(19) . . ?
C54' C53 C54 32.2(6) . . ?
C55' C53 C54 79.7(6) . . ?
C55 C53 H53 106.3 . . ?
C40 C53 H53 106.3 . . ?
C54' C53 H53 80.8 . . ?
C55' C53 H53 144.3 . . ?
C54 C53 H53 106.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C53 C55' H55D 109.5 . . ?
C53 C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C53 C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C53 C54' H54D 109.5 . . ?
C53 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C44 C56 C57 110.96(18) . . ?
C44 C56 C58 111.87(18) . . ?
C57 C56 C58 109.22(18) . . ?
C44 C56 H56 108.2 . . ?
C57 C56 H56 108.2 . . ?
C58 C56 H56 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C60 116.95(17) . . ?
C64 C59 Si1 124.21(14) . . ?
C60 C59 Si1 118.83(14) . . ?
C61 C60 C59 121.68(19) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C62 C61 C60 120.0(2) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 119.66(19) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C64 120.3(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C59 121.49(19) . . ?
C63 C64 H64 119.3 . . ?
C59 C64 H64 119.3 . . ?
C70 C65 C66 117.47(19) . . ?
C70 C65 Si1 120.83(15) . . ?
C66 C65 Si1 121.65(15) . . ?
C67 C66 C65 121.0(2) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C68 C67 C66 120.3(2) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.2(2) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 119.4(2) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C69 C70 C65 121.5(2) . . ?
C69 C70 H70 119.2 . . ?
C65 C70 H70 119.2 . . ?

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 Si1 O1 Al1 71.0(2) . . . . ?
C65 Si1 O1 Al1 -167.6(2) . . . . ?
C59 Si1 O1 Al1 -51.2(2) . . . . ?
N2 Al1 O1 Si1 -145.4(2) . . . . ?
N1 Al1 O1 Si1 105.7(2) . . . . ?
O1 Si1 O2 Al2 177.94(11) . . . . ?
C65 Si1 O2 Al2 58.27(14) . . . . ?
C59 Si1 O2 Al2 -59.77(14) . . . . ?
N3 Al2 O2 Si1 138.36(11) . . . . ?
N4 Al2 O2 Si1 -113.59(12) . . . . ?
O1 Al1 N1 C7 162.58(13) . . . . ?
N2 Al1 N1 C7 42.93(14) . . . . ?
O1 Al1 N1 C6 -32.75(16) . . . . ?
N2 Al1 N1 C6 -152.40(14) . . . . ?
O1 Al1 N2 C9 -165.13(14) . . . . ?
N1 Al1 N2 C9 -45.10(15) . . . . ?
O1 Al1 N2 C10 26.75(18) . . . . ?
N1 Al1 N2 C10 146.79(16) . . . . ?
O2 Al2 N3 C36 107.62(15) . . . . ?
N4 Al2 N3 C36 -12.03(15) . . . . ?
O2 Al2 N3 C35 -80.07(13) . . . . ?
N4 Al2 N3 C35 160.28(12) . . . . ?
O2 Al2 N4 C38 -106.72(15) . . . . ?
N3 Al2 N4 C38 12.45(15) . . . . ?
O2 Al2 N4 C39 74.08(14) . . . . ?
N3 Al2 N4 C39 -166.75(12) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C16 C1 C2 C3 179.1(2) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C19 177.24(19) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C19 C5 C6 C1 -175.59(17) . . . . ?
C4 C5 C6 N1 -177.58(17) . . . . ?
C19 C5 C6 N1 4.6(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C16 C1 C6 C5 178.96(18) . . . . ?
C2 C1 C6 N1 177.91(17) . . . . ?
C16 C1 C6 N1 -1.3(3) . . . . ?
C7 N1 C6 C5 81.2(2) . . . . ?
Al1 N1 C6 C5 -83.15(19) . . . . ?
C7 N1 C6 C1 -98.5(2) . . . . ?
Al1 N1 C6 C1 97.08(18) . . . . ?
C6 N1 C7 C8 174.54(18) . . . . ?
Al1 N1 C7 C8 -19.7(2) . . . . ?
C6 N1 C7 C22 -5.3(3) . . . . ?
Al1 N1 C7 C22 160.48(15) . . . . ?
N1 C7 C8 C9 -14.5(3) . . . . ?
C22 C7 C8 C9 165.3(2) . . . . ?
C10 N2 C9 C8 -165.59(19) . . . . ?
Al1 N2 C9 C8 24.9(3) . . . . ?
C10 N2 C9 C23 15.4(3) . . . . ?
Al1 N2 C9 C23 -154.12(18) . . . . ?
C7 C8 C9 N2 11.4(4) . . . . ?
C7 C8 C9 C23 -169.6(2) . . . . ?
C9 N2 C10 C15 -94.3(2) . . . . ?
Al1 N2 C10 C15 73.7(2) . . . . ?
C9 N2 C10 C11 83.0(2) . . . . ?
Al1 N2 C10 C11 -109.10(19) . . . . ?
C15 C10 C11 C12 4.1(3) . . . . ?
N2 C10 C11 C12 -173.07(18) . . . . ?
C15 C10 C11 C24 -176.7(2) . . . . ?
N2 C10 C11 C24 6.1(3) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C24 C11 C12 C13 179.2(2) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
C13 C14 C15 C10 0.1(3) . . . . ?
C13 C14 C15 C27 -179.9(2) . . . . ?
C11 C10 C15 C14 -3.4(3) . . . . ?
N2 C10 C15 C14 173.79(17) . . . . ?
C11 C10 C15 C27 176.6(2) . . . . ?
N2 C10 C15 C27 -6.2(3) . . . . ?
C2 C1 C16 C17 28.5(3) . . . . ?
C6 C1 C16 C17 -152.31(19) . . . . ?
C2 C1 C16 C18 -96.0(2) . . . . ?
C6 C1 C16 C18 83.1(2) . . . . ?
C4 C5 C19 C20 -77.9(2) . . . . ?
C6 C5 C19 C20 99.9(2) . . . . ?
C4 C5 C19 C21 46.0(3) . . . . ?
C6 C5 C19 C21 -136.3(2) . . . . ?
C12 C11 C24 C25 -48.5(3) . . . . ?
C10 C11 C24 C25 132.4(2) . . . . ?
C12 C11 C24 C26 75.9(3) . . . . ?
C10 C11 C24 C26 -103.3(2) . . . . ?
C14 C15 C27 C29 -52.8(3) . . . . ?
C10 C15 C27 C29 127.1(2) . . . . ?
C14 C15 C27 C28 71.3(3) . . . . ?
C10 C15 C27 C28 -108.8(2) . . . . ?
C35 C30 C31 C32 0.3(3) . . . . ?
C45 C30 C31 C32 -177.5(2) . . . . ?
C30 C31 C32 C33 1.4(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C32 C33 C34 C48 179.4(2) . . . . ?
C31 C30 C35 C34 -2.0(3) . . . . ?
C45 C30 C35 C34 175.78(18) . . . . ?
C31 C30 C35 N3 175.09(17) . . . . ?
C45 C30 C35 N3 -7.1(3) . . . . ?
C33 C34 C35 C30 1.9(3) . . . . ?
C48 C34 C35 C30 -177.59(18) . . . . ?
C33 C34 C35 N3 -175.16(17) . . . . ?
C48 C34 C35 N3 5.4(3) . . . . ?
C36 N3 C35 C30 94.1(2) . . . . ?
Al2 N3 C35 C30 -78.72(18) . . . . ?
C36 N3 C35 C34 -88.8(2) . . . . ?
Al2 N3 C35 C34 98.40(17) . . . . ?
C35 N3 C36 C37 -168.98(17) . . . . ?
Al2 N3 C36 C37 3.1(3) . . . . ?
C35 N3 C36 C51 8.7(2) . . . . ?
Al2 N3 C36 C51 -179.20(13) . . . . ?
N3 C36 C37 C38 10.6(3) . . . . ?
C51 C36 C37 C38 -167.08(18) . . . . ?
C39 N4 C38 C37 175.07(17) . . . . ?
Al2 N4 C38 C37 -4.1(3) . . . . ?
C39 N4 C38 C52 -3.3(3) . . . . ?
Al2 N4 C38 C52 177.52(14) . . . . ?
C36 C37 C38 N4 -10.1(3) . . . . ?
C36 C37 C38 C52 168.31(19) . . . . ?
C38 N4 C39 C44 80.9(2) . . . . ?
Al2 N4 C39 C44 -99.89(17) . . . . ?
C38 N4 C39 C40 -101.6(2) . . . . ?
Al2 N4 C39 C40 77.66(18) . . . . ?
C44 C39 C40 C41 2.1(3) . . . . ?
N4 C39 C40 C41 -175.37(16) . . . . ?
C44 C39 C40 C53 -176.29(17) . . . . ?
N4 C39 C40 C53 6.2(3) . . . . ?
C39 C40 C41 C42 -1.4(3) . . . . ?
C53 C40 C41 C42 177.07(19) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C42 C43 C44 C39 0.0(3) . . . . ?
C42 C43 C44 C56 179.4(2) . . . . ?
C40 C39 C44 C43 -1.5(3) . . . . ?
N4 C39 C44 C43 175.99(17) . . . . ?
C40 C39 C44 C56 179.16(18) . . . . ?
N4 C39 C44 C56 -3.4(3) . . . . ?
C31 C30 C45 C47 -53.3(3) . . . . ?
C35 C30 C45 C47 128.9(2) . . . . ?
C31 C30 C45 C46 70.3(2) . . . . ?
C35 C30 C45 C46 -107.4(2) . . . . ?
C33 C34 C48 C50 67.6(3) . . . . ?
C35 C34 C48 C50 -112.9(2) . . . . ?
C33 C34 C48 C49 -55.5(3) . . . . ?
C35 C34 C48 C49 124.0(2) . . . . ?
C41 C40 C53 C55 -108.4(2) . . . . ?
C39 C40 C53 C55 70.0(3) . . . . ?
C41 C40 C53 C54' 50.4(7) . . . . ?
C39 C40 C53 C54' -131.2(7) . . . . ?
C41 C40 C53 C55' -66.6(6) . . . . ?
C39 C40 C53 C55' 111.8(6) . . . . ?
C41 C40 C53 C54 17.6(3) . . . . ?
C39 C40 C53 C54 -164.0(2) . . . . ?
C43 C44 C56 C57 -65.2(2) . . . . ?
C39 C44 C56 C57 114.2(2) . . . . ?
C43 C44 C56 C58 57.1(3) . . . . ?
C39 C44 C56 C58 -123.6(2) . . . . ?
O1 Si1 C59 C64 119.13(16) . . . . ?
O2 Si1 C59 C64 -4.84(18) . . . . ?
C65 Si1 C59 C64 -124.58(16) . . . . ?
O1 Si1 C59 C60 -61.74(16) . . . . ?
O2 Si1 C59 C60 174.30(13) . . . . ?
C65 Si1 C59 C60 54.56(16) . . . . ?
C64 C59 C60 C61 -0.5(3) . . . . ?
Si1 C59 C60 C61 -179.69(15) . . . . ?
C59 C60 C61 C62 0.0(3) . . . . ?
C60 C61 C62 C63 0.3(3) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C63 C64 C59 -0.4(3) . . . . ?
C60 C59 C64 C63 0.7(3) . . . . ?
Si1 C59 C64 C63 179.84(15) . . . . ?
O1 Si1 C65 C70 -174.85(15) . . . . ?
O2 Si1 C65 C70 -52.06(17) . . . . ?
C59 Si1 C65 C70 67.29(17) . . . . ?
O1 Si1 C65 C66 2.45(18) . . . . ?
O2 Si1 C65 C66 125.24(16) . . . . ?
C59 Si1 C65 C66 -115.41(17) . . . . ?
C70 C65 C66 C67 1.7(3) . . . . ?
Si1 C65 C66 C67 -175.69(17) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C66 C67 C68 C69 -1.7(4) . . . . ?
C67 C68 C69 C70 1.8(4) . . . . ?
C68 C69 C70 C65 -0.2(3) . . . . ?
C66 C65 C70 C69 -1.5(3) . . . . ?
Si1 C65 C70 C69 175.90(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.054


data_3
_database_code_depnum_ccdc_archive 'CCDC 895834'
#TrackingRef '- Crystal structure data.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H62 Al N2 O3 P'
_chemical_formula_weight         784.96

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.875(2)
_cell_length_b                   14.052(3)
_cell_length_c                   14.388(3)
_cell_angle_alpha                86.432(9)
_cell_angle_beta                 70.108(7)
_cell_angle_gamma                68.574(6)
_cell_volume                     2272.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5830
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9494
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            22684
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10305
_reflns_number_gt                6998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0561P)^2^+1.3600P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10305
_refine_ls_number_parameters     630
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.88609(5) 1.07976(4) 0.14149(4) 0.02727(14) Uani 1 1 d . . .
P1 P 0.88027(4) 0.95123(4) 0.03186(4) 0.02929(13) Uani 1 1 d D . .
O3 O 0.98043(12) 0.90282(10) -0.06530(9) 0.0308(3) Uani 1 1 d . . .
O1 O 0.91947(13) 0.93804(10) 0.12317(10) 0.0339(3) Uani 1 1 d . A .
O2 O 0.82459(12) 1.06830(10) 0.03882(10) 0.0347(3) Uani 1 1 d . A .
N1 N 0.90866(14) 1.05862(12) 0.26976(11) 0.0308(4) Uani 1 1 d . . .
N2 N 0.76714(15) 1.21500(12) 0.18300(12) 0.0327(4) Uani 1 1 d . . .
C1 C 1.07667(19) 0.90853(17) 0.28726(15) 0.0394(5) Uani 1 1 d . . .
C2 C 1.1154(2) 0.81244(18) 0.32479(17) 0.0485(6) Uani 1 1 d . A .
H2 H 1.1972 0.7790 0.3159 0.058 Uiso 1 1 calc R . .
C3 C 1.0374(3) 0.7657(2) 0.37405(19) 0.0571(7) Uani 1 1 d . . .
H3 H 1.0652 0.7009 0.3997 0.069 Uiso 1 1 calc R A .
C4 C 0.9195(2) 0.8127(2) 0.38620(19) 0.0544(6) Uani 1 1 d . A .
H4 H 0.8665 0.7792 0.4196 0.065 Uiso 1 1 calc R . .
C5 C 0.8753(2) 0.90780(18) 0.35118(16) 0.0415(5) Uani 1 1 d . . .
C6 C 0.95483(18) 0.95593(15) 0.30224(14) 0.0335(4) Uani 1 1 d . A .
C7 C 0.88550(19) 1.13609(16) 0.33202(14) 0.0372(5) Uani 1 1 d . A .
C8 C 0.8301(2) 1.23874(17) 0.31640(16) 0.0421(5) Uani 1 1 d . . .
H8 H 0.8363 1.2886 0.3537 0.051 Uiso 1 1 calc R A .
C9 C 0.76706(19) 1.27537(16) 0.25233(16) 0.0391(5) Uani 1 1 d . A .
C10 C 0.68022(19) 1.26231(15) 0.13427(16) 0.0385(5) Uani 1 1 d . A .
C11 C 0.7052(2) 1.32123(16) 0.05370(17) 0.0446(5) Uani 1 1 d . . .
C12 C 0.6172(3) 1.36754(18) 0.0110(2) 0.0576(7) Uani 1 1 d . A .
H12 H 0.6320 1.4084 -0.0434 0.069 Uiso 1 1 calc R . .
C13 C 0.5101(3) 1.3547(2) 0.0468(2) 0.0649(8) Uani 1 1 d . . .
H13 H 0.4515 1.3869 0.0171 0.078 Uiso 1 1 calc R A .
C14 C 0.4872(2) 1.2960(2) 0.1248(2) 0.0609(7) Uani 1 1 d . A .
H14 H 0.4130 1.2874 0.1481 0.073 Uiso 1 1 calc R . .
C15 C 0.5706(2) 1.24830(17) 0.17135(19) 0.0478(6) Uani 1 1 d . . .
C16 C 1.1676(2) 0.9552(2) 0.23292(19) 0.0520(6) Uani 1 1 d . A .
H16 H 1.1272 1.0196 0.2052 0.062 Uiso 1 1 calc R . .
C17 C 1.2677(2) 0.8830(2) 0.1476(2) 0.0643(8) Uani 1 1 d . . .
H17A H 1.3122 0.8217 0.1740 0.077 Uiso 1 1 calc R A .
H17B H 1.3211 0.9177 0.1103 0.077 Uiso 1 1 calc R . .
H17C H 1.2342 0.8630 0.1036 0.077 Uiso 1 1 calc R . .
C18 C 1.2235(3) 0.9827(3) 0.3033(3) 0.0880(11) Uani 1 1 d . . .
H18A H 1.1602 1.0263 0.3606 0.106 Uiso 1 1 calc R A .
H18B H 1.2753 1.0194 0.2674 0.106 Uiso 1 1 calc R . .
H18C H 1.2702 0.9197 0.3259 0.106 Uiso 1 1 calc R . .
C19 C 0.7435(2) 0.9577(2) 0.36755(19) 0.0517(6) Uani 1 1 d . A .
H19 H 0.7330 1.0161 0.3237 0.062 Uiso 1 1 calc R . .
C20 C 0.6733(3) 1.0022(3) 0.4735(3) 0.0912(11) Uani 1 1 d . . .
H20A H 0.5888 1.0341 0.4818 0.109 Uiso 1 1 calc R A .
H20B H 0.7009 1.0540 0.4883 0.109 Uiso 1 1 calc R . .
H20C H 0.6848 0.9474 0.5188 0.109 Uiso 1 1 calc R . .
C21 C 0.6942(3) 0.8857(3) 0.3389(3) 0.0849(10) Uani 1 1 d . . .
H21A H 0.7434 0.8548 0.2716 0.102 Uiso 1 1 calc R A .
H21B H 0.6126 0.9240 0.3412 0.102 Uiso 1 1 calc R . .
H21C H 0.6948 0.8316 0.3854 0.102 Uiso 1 1 calc R . .
C22 C 0.9119(2) 1.1189(2) 0.42791(17) 0.0526(6) Uani 1 1 d . . .
H22A H 0.8372 1.1371 0.4841 0.063 Uiso 1 1 calc R A .
H22B H 0.9551 1.1619 0.4332 0.063 Uiso 1 1 calc R . .
H22C H 0.9604 1.0467 0.4285 0.063 Uiso 1 1 calc R . .
C23 C 0.6911(2) 1.38835(17) 0.26742(19) 0.0540(6) Uani 1 1 d . . .
H23A H 0.7092 1.4201 0.2042 0.065 Uiso 1 1 calc R A .
H23B H 0.7077 1.4213 0.3158 0.065 Uiso 1 1 calc R . .
H23C H 0.6070 1.3969 0.2919 0.065 Uiso 1 1 calc R . .
C24 C 0.8216(2) 1.33726(19) 0.00989(19) 0.0541(6) Uani 1 1 d . A .
H24 H 0.8721 1.3026 0.0508 0.065 Uiso 1 1 calc R . .
C25 C 0.8884(3) 1.2905(2) -0.0962(2) 0.0699(8) Uani 1 1 d . . .
H25A H 0.9019 1.2172 -0.0978 0.084 Uiso 1 1 calc R A .
H25B H 0.9649 1.2996 -0.1210 0.084 Uiso 1 1 calc R . .
H25C H 0.8413 1.3246 -0.1381 0.084 Uiso 1 1 calc R . .
C26 C 0.8053(3) 1.4524(2) 0.0101(3) 0.0811(10) Uani 1 1 d . . .
H26A H 0.7653 1.4860 -0.0367 0.097 Uiso 1 1 calc R A .
H26B H 0.8832 1.4586 -0.0097 0.097 Uiso 1 1 calc R . .
H26C H 0.7572 1.4854 0.0768 0.097 Uiso 1 1 calc R . .
C27 C 0.5432(2) 1.1836(2) 0.2569(2) 0.0628(7) Uani 1 1 d . A .
H27 H 0.6182 1.1237 0.2492 0.075 Uiso 1 1 calc R . .
C28 C 0.4495(4) 1.1405(3) 0.2600(3) 0.1050(13) Uani 1 1 d . . .
H28A H 0.4498 1.0875 0.3076 0.126 Uiso 1 1 calc R A .
H28B H 0.4673 1.1107 0.1941 0.126 Uiso 1 1 calc R . .
H28C H 0.3712 1.1957 0.2804 0.126 Uiso 1 1 calc R . .
C29 C 0.5067(4) 1.2382(3) 0.3561(3) 0.1102(14) Uani 1 1 d . . .
H29A H 0.5716 1.2570 0.3594 0.132 Uiso 1 1 calc R A .
H29B H 0.4886 1.1930 0.4087 0.132 Uiso 1 1 calc R . .
H29C H 0.4361 1.3003 0.3647 0.132 Uiso 1 1 calc R . .
C30 C 0.7734(2) 0.8952(2) 0.04170(17) 0.0402(6) Uani 0.893(4) 1 d PD A 1
C31 C 0.8058(3) 0.7933(3) 0.0248(3) 0.112(2) Uani 0.893(4) 1 d PD A 1
H31 H 0.8871 0.7503 0.0072 0.134 Uiso 0.893(4) 1 calc PR A 1
C32 C 0.7209(4) 0.7502(3) 0.0330(4) 0.136(3) Uani 0.893(4) 1 d PD A 1
H32 H 0.7452 0.6783 0.0209 0.164 Uiso 0.893(4) 1 calc PR A 1
C33 C 0.6055(3) 0.8097(3) 0.0578(3) 0.0812(12) Uani 0.893(4) 1 d PD A 1
H33 H 0.5478 0.7807 0.0631 0.097 Uiso 0.893(4) 1 calc PR A 1
C34 C 0.5732(3) 0.9112(4) 0.0748(3) 0.1044(16) Uani 0.893(4) 1 d PD A 1
H34 H 0.4917 0.9539 0.0929 0.125 Uiso 0.893(4) 1 calc PR A 1
C35 C 0.6566(3) 0.9549(3) 0.0666(3) 0.0801(12) Uani 0.893(4) 1 d PD A 1
H35 H 0.6318 1.0268 0.0784 0.096 Uiso 0.893(4) 1 calc PR A 1
C36 C 0.5391(8) 1.3808(7) 0.7434(4) 0.144(5) Uani 0.639(9) 1 d PD B 1
H36 H 0.4911 1.3658 0.8045 0.173 Uiso 0.639(9) 1 calc PR B 1
C37 C 0.6055(8) 1.4396(5) 0.7428(5) 0.114(4) Uani 0.639(9) 1 d PD B 1
H37 H 0.6034 1.4645 0.8036 0.137 Uiso 0.639(9) 1 calc PR B 1
C38 C 0.6748(10) 1.4620(10) 0.6538(7) 0.178(7) Uani 0.639(9) 1 d PD B 1
H38 H 0.7199 1.5026 0.6535 0.213 Uiso 0.639(9) 1 calc PR B 1
C39 C 0.6785(9) 1.4254(8) 0.5652(5) 0.144(5) Uani 0.639(9) 1 d PD B 1
H39 H 0.7245 1.4421 0.5040 0.172 Uiso 0.639(9) 1 calc PR B 1
C40 C 0.6149(8) 1.3643(8) 0.5660(4) 0.126(4) Uani 0.639(9) 1 d PD B 1
H40 H 0.6206 1.3360 0.5054 0.151 Uiso 0.639(9) 1 calc PR B 1
C41 C 0.5430(7) 1.3443(7) 0.6549(5) 0.118(4) Uani 0.639(9) 1 d PD B 1
C42 C 0.4787(10) 1.2754(8) 0.6553(12) 0.209(6) Uani 0.639(9) 1 d PD B 1
H42A H 0.3930 1.3142 0.6815 0.250 Uiso 0.639(9) 1 calc PR B 1
H42B H 0.4998 1.2190 0.6973 0.250 Uiso 0.639(9) 1 calc PR B 1
H42C H 0.5010 1.2477 0.5876 0.250 Uiso 0.639(9) 1 calc PR B 1
C43 C 1.0136(8) 1.3999(9) 0.2110(5) 0.153(4) Uani 0.709(8) 1 d PD C 1
H43 H 1.0074 1.4018 0.1469 0.183 Uiso 0.709(8) 1 calc PR C 1
C44 C 1.0843(6) 1.3108(7) 0.2394(9) 0.292(11) Uani 0.709(8) 1 d PD C 1
H44 H 1.1270 1.2515 0.1946 0.350 Uiso 0.709(8) 1 calc PR C 1
C45 C 1.0927(7) 1.3082(7) 0.3329(11) 0.202(7) Uani 0.709(8) 1 d PD C 1
H45 H 1.1420 1.2473 0.3519 0.242 Uiso 0.709(8) 1 calc PR C 1
C46 C 1.0294(11) 1.3939(11) 0.3988(7) 0.327(12) Uani 0.709(8) 1 d PD C 1
H46 H 1.0329 1.3913 0.4638 0.393 Uiso 0.709(8) 1 calc PR C 1
C47 C 0.9607(9) 1.4839(8) 0.3695(7) 0.50(2) Uani 0.709(8) 1 d PD C 1
H47 H 0.9198 1.5438 0.4135 0.602 Uiso 0.709(8) 1 calc PR C 1
C48 C 0.9521(6) 1.4860(6) 0.2762(7) 0.162(5) Uani 0.709(8) 1 d PD C 1
C49 C 0.8829(8) 1.5708(8) 0.2297(10) 0.248(8) Uani 0.709(8) 1 d PD C 1
H49A H 0.9004 1.5491 0.1608 0.298 Uiso 0.709(8) 1 calc PR C 1
H49B H 0.9045 1.6306 0.2311 0.298 Uiso 0.709(8) 1 calc PR C 1
H49C H 0.7979 1.5889 0.2663 0.298 Uiso 0.709(8) 1 calc PR C 1
C30' C 0.7830(9) 0.8831(10) 0.0500(13) 0.0402(6) Uani 0.107(4) 1 d PD A 2
C31' C 0.7855(16) 0.8086(16) 0.1142(17) 0.112(2) Uani 0.107(4) 1 d PD A 2
H31' H 0.8394 0.7929 0.1495 0.134 Uiso 0.107(4) 1 calc PR A 2
C32' C 0.710(2) 0.7543(15) 0.129(2) 0.136(3) Uani 0.107(4) 1 d PD A 2
H32' H 0.7127 0.7021 0.1748 0.164 Uiso 0.107(4) 1 calc PR A 2
C33' C 0.6329(16) 0.7754(16) 0.080(2) 0.0812(12) Uani 0.107(4) 1 d PD A 2
H33' H 0.5815 0.7386 0.0902 0.097 Uiso 0.107(4) 1 calc PR A 2
C34' C 0.6303(19) 0.850(2) 0.016(2) 0.1044(16) Uani 0.107(4) 1 d PD A 2
H34' H 0.5762 0.8650 -0.0189 0.125 Uiso 0.107(4) 1 calc PR A 2
C35' C 0.7050(18) 0.9039(16) 0.0007(16) 0.0801(12) Uani 0.107(4) 1 d PD A 2
H35' H 0.7015 0.9560 -0.0447 0.096 Uiso 0.107(4) 1 calc PR A 2
C36' C 0.6258(12) 1.4260(11) 0.5784(8) 0.168(13) Uani 0.361(9) 1 d PD B 2
H36' H 0.6702 1.4575 0.5286 0.202 Uiso 0.361(9) 1 calc PR B 2
C37' C 0.5597(14) 1.3781(13) 0.5558(9) 0.189(13) Uani 0.361(9) 1 d PD B 2
H37' H 0.5591 1.3765 0.4900 0.227 Uiso 0.361(9) 1 calc PR B 2
C38' C 0.4945(12) 1.3327(11) 0.6281(12) 0.218(15) Uani 0.361(9) 1 d PD B 2
H38' H 0.4494 1.2999 0.6121 0.262 Uiso 0.361(9) 1 calc PR B 2
C39' C 0.4950(11) 1.3350(11) 0.7240(10) 0.159(12) Uani 0.361(9) 1 d PD B 2
H39' H 0.4503 1.3039 0.7740 0.191 Uiso 0.361(9) 1 calc PR B 2
C40' C 0.5610(13) 1.3829(12) 0.7464(7) 0.126(4) Uani 0.361(9) 1 d PD B 2
H40' H 0.5611 1.3850 0.8122 0.151 Uiso 0.361(9) 1 calc PR B 2
C41' C 0.6267(10) 1.4278(10) 0.6740(8) 0.155(11) Uani 0.361(9) 1 d PD B 2
C42' C 0.6968(15) 1.4795(13) 0.6989(18) 0.209(6) Uani 0.361(9) 1 d PD B 2
H42D H 0.6435 1.5360 0.7492 0.250 Uiso 0.361(9) 1 calc PR B 2
H42E H 0.7380 1.5066 0.6392 0.250 Uiso 0.361(9) 1 calc PR B 2
H42F H 0.7552 1.4302 0.7247 0.250 Uiso 0.361(9) 1 calc PR B 2
C43' C 1.0192(11) 1.4051(13) 0.3555(10) 0.153(4) Uani 0.291(8) 1 d PD C 2
H43' H 1.0550 1.3621 0.3984 0.183 Uiso 0.291(8) 1 calc PR C 2
C44' C 0.9440(13) 1.5057(14) 0.3874(11) 0.292(11) Uani 0.291(8) 1 d PD C 2
H44' H 0.9285 1.5317 0.4521 0.350 Uiso 0.291(8) 1 calc PR C 2
C45' C 0.8916(12) 1.5680(10) 0.3250(15) 0.35(3) Uani 0.291(8) 1 d PD C 2
H45' H 0.8400 1.6368 0.3470 0.418 Uiso 0.291(8) 1 calc PR C 2
C46' C 0.9143(12) 1.5304(13) 0.2307(14) 0.327(12) Uani 0.291(8) 1 d PD C 2
H46' H 0.8783 1.5733 0.1879 0.393 Uiso 0.291(8) 1 calc PR C 2
C47' C 0.9896(12) 1.4298(14) 0.1988(10) 0.50(2) Uani 0.291(8) 1 d PD C 2
H47' H 1.0053 1.4036 0.1341 0.602 Uiso 0.291(8) 1 calc PR C 2
C48' C 1.0418(10) 1.3678(11) 0.2614(11) 0.181(18) Uani 0.291(8) 1 d PD C 2
C49' C 1.1241(10) 1.2593(12) 0.2446(16) 0.174(13) Uani 0.291(8) 1 d PD C 2
H49D H 1.0818 1.2161 0.2826 0.209 Uiso 0.291(8) 1 calc PR C 2
H49E H 1.1908 1.2522 0.2662 0.209 Uiso 0.291(8) 1 calc PR C 2
H49F H 1.1540 1.2379 0.1739 0.209 Uiso 0.291(8) 1 calc PR C 2

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 0.0263(3) 0.0286(3) 0.0244(3) -0.0001(2) -0.0078(2) -0.0078(2)
P1 0.0278(3) 0.0328(3) 0.0275(2) -0.00060(19) -0.0077(2) -0.0125(2)
O3 0.0309(7) 0.0328(7) 0.0283(7) -0.0021(5) -0.0074(6) -0.0132(6)
O1 0.0421(8) 0.0325(7) 0.0294(7) 0.0038(6) -0.0132(6) -0.0155(6)
O2 0.0334(8) 0.0323(7) 0.0378(8) -0.0022(6) -0.0162(6) -0.0069(6)
N1 0.0292(9) 0.0335(9) 0.0269(8) 0.0008(6) -0.0099(7) -0.0081(7)
N2 0.0319(9) 0.0317(8) 0.0309(8) -0.0018(7) -0.0121(7) -0.0058(7)
C1 0.0376(12) 0.0468(12) 0.0342(11) 0.0049(9) -0.0178(9) -0.0111(10)
C2 0.0461(14) 0.0496(14) 0.0438(13) 0.0076(10) -0.0226(11) -0.0049(11)
C3 0.0685(18) 0.0467(14) 0.0534(15) 0.0194(12) -0.0276(14) -0.0143(13)
C4 0.0615(17) 0.0558(15) 0.0498(14) 0.0193(12) -0.0203(13) -0.0272(13)
C5 0.0423(12) 0.0491(13) 0.0333(11) 0.0098(9) -0.0133(9) -0.0175(10)
C6 0.0368(11) 0.0392(11) 0.0239(9) 0.0033(8) -0.0129(8) -0.0112(9)
C7 0.0373(11) 0.0445(12) 0.0283(10) -0.0026(8) -0.0111(9) -0.0125(9)
C8 0.0491(13) 0.0392(12) 0.0380(11) -0.0069(9) -0.0172(10) -0.0125(10)
C9 0.0397(12) 0.0337(11) 0.0361(11) -0.0064(8) -0.0090(9) -0.0071(9)
C10 0.0363(11) 0.0290(10) 0.0430(12) -0.0063(9) -0.0168(9) 0.0005(9)
C11 0.0492(14) 0.0324(11) 0.0453(13) -0.0024(9) -0.0218(11) -0.0012(10)
C12 0.0704(19) 0.0389(13) 0.0565(15) -0.0001(11) -0.0360(14) 0.0016(12)
C13 0.0609(18) 0.0481(15) 0.084(2) -0.0079(14) -0.0495(17) 0.0062(13)
C14 0.0434(15) 0.0501(15) 0.088(2) -0.0084(14) -0.0345(14) -0.0022(12)
C15 0.0363(12) 0.0393(12) 0.0615(15) -0.0046(11) -0.0199(11) -0.0026(10)
C16 0.0351(13) 0.0627(16) 0.0593(15) 0.0145(12) -0.0215(11) -0.0160(11)
C17 0.0462(15) 0.094(2) 0.0497(15) 0.0139(14) -0.0172(12) -0.0234(15)
C18 0.069(2) 0.124(3) 0.087(2) -0.011(2) -0.0252(19) -0.050(2)
C19 0.0401(13) 0.0638(16) 0.0507(14) 0.0182(12) -0.0117(11) -0.0242(12)
C20 0.0484(18) 0.130(3) 0.079(2) -0.022(2) -0.0022(16) -0.0284(19)
C21 0.063(2) 0.105(3) 0.100(3) 0.001(2) -0.0331(19) -0.0395(19)
C22 0.0645(16) 0.0586(15) 0.0336(12) -0.0042(10) -0.0231(11) -0.0144(13)
C23 0.0615(16) 0.0369(12) 0.0529(14) -0.0123(10) -0.0208(13) -0.0025(11)
C24 0.0604(16) 0.0457(14) 0.0511(14) 0.0143(11) -0.0222(13) -0.0125(12)
C25 0.072(2) 0.0567(17) 0.0610(17) 0.0022(13) -0.0164(15) -0.0075(14)
C26 0.098(3) 0.0553(18) 0.083(2) 0.0062(16) -0.0168(19) -0.0326(17)
C27 0.0351(13) 0.0629(17) 0.085(2) 0.0115(15) -0.0190(14) -0.0141(12)
C28 0.085(3) 0.120(3) 0.117(3) 0.014(3) -0.019(2) -0.060(2)
C29 0.139(4) 0.126(3) 0.068(2) 0.018(2) -0.020(2) -0.066(3)
C30 0.0370(12) 0.0483(13) 0.0394(12) -0.0024(10) -0.0089(10) -0.0230(11)
C31 0.050(2) 0.058(2) 0.211(6) -0.044(3) -0.008(3) -0.0285(17)
C32 0.075(3) 0.075(3) 0.250(7) -0.059(4) -0.012(4) -0.046(2)
C33 0.060(2) 0.099(3) 0.102(3) -0.013(2) -0.017(2) -0.055(2)
C34 0.045(2) 0.107(3) 0.161(5) -0.030(3) -0.015(2) -0.041(2)
C35 0.0406(18) 0.073(2) 0.122(3) -0.019(2) -0.0097(19) -0.0283(16)
C36 0.163(10) 0.080(6) 0.143(9) -0.025(6) -0.097(8) 0.055(6)
C37 0.158(9) 0.066(4) 0.097(5) -0.013(4) -0.082(6) 0.024(5)
C38 0.129(10) 0.090(7) 0.32(2) -0.059(10) -0.138(13) 0.027(6)
C39 0.116(10) 0.151(9) 0.129(8) -0.075(7) -0.064(7) 0.024(7)
C40 0.094(6) 0.163(9) 0.054(4) -0.017(4) -0.008(4) 0.017(6)
C41 0.068(5) 0.121(7) 0.125(8) -0.034(6) -0.033(5) 0.016(4)
C42 0.157(9) 0.129(9) 0.330(18) -0.037(9) -0.120(11) 0.001(7)
C43 0.173(9) 0.160(8) 0.124(7) 0.037(7) -0.018(7) -0.095(7)
C44 0.29(2) 0.47(3) 0.225(18) 0.12(2) -0.127(17) -0.25(2)
C45 0.123(8) 0.158(10) 0.32(2) 0.003(11) -0.062(11) -0.056(7)
C46 0.54(3) 0.39(2) 0.223(15) 0.229(18) -0.201(18) -0.34(2)
C47 1.09(7) 0.43(3) 0.35(3) 0.16(2) -0.47(4) -0.50(4)
C48 0.146(8) 0.134(8) 0.228(13) 0.015(8) -0.039(8) -0.100(7)
C49 0.163(10) 0.189(11) 0.40(2) 0.063(14) -0.070(12) -0.108(9)
C30' 0.0370(12) 0.0483(13) 0.0394(12) -0.0024(10) -0.0089(10) -0.0230(11)
C31' 0.050(2) 0.058(2) 0.211(6) -0.044(3) -0.008(3) -0.0285(17)
C32' 0.075(3) 0.075(3) 0.250(7) -0.059(4) -0.012(4) -0.046(2)
C33' 0.060(2) 0.099(3) 0.102(3) -0.013(2) -0.017(2) -0.055(2)
C34' 0.045(2) 0.107(3) 0.161(5) -0.030(3) -0.015(2) -0.041(2)
C35' 0.0406(18) 0.073(2) 0.122(3) -0.019(2) -0.0097(19) -0.0283(16)
C36' 0.098(18) 0.18(2) 0.110(14) -0.072(15) -0.014(12) 0.067(15)
C37' 0.100(17) 0.22(3) 0.128(17) 0.016(16) 0.018(12) 0.019(15)
C38' 0.18(3) 0.112(18) 0.21(3) 0.024(18) 0.04(2) 0.014(16)
C39' 0.122(15) 0.149(19) 0.076(10) 0.035(11) 0.032(10) 0.032(12)
C40' 0.094(6) 0.163(9) 0.054(4) -0.017(4) -0.008(4) 0.017(6)
C41' 0.104(15) 0.15(2) 0.093(12) -0.036(11) -0.031(9) 0.084(13)
C42' 0.157(9) 0.129(9) 0.330(18) -0.037(9) -0.120(11) 0.001(7)
C43' 0.173(9) 0.160(8) 0.124(7) 0.037(7) -0.018(7) -0.095(7)
C44' 0.29(2) 0.47(3) 0.225(18) 0.12(2) -0.127(17) -0.25(2)
C45' 0.83(9) 0.086(14) 0.33(4) 0.054(19) -0.39(6) -0.21(3)
C46' 0.54(3) 0.39(2) 0.223(15) 0.229(18) -0.201(18) -0.34(2)
C47' 1.09(7) 0.43(3) 0.35(3) 0.16(2) -0.47(4) -0.50(4)
C48' 0.25(4) 0.29(4) 0.096(16) -0.01(2) -0.01(2) -0.25(4)
C49' 0.109(16) 0.33(4) 0.14(2) 0.02(2) -0.039(15) -0.15(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.7908(15) 2_775 ?
Al1 O1 1.8929(15) . ?
Al1 N2 1.9251(17) . ?
Al1 O2 1.9376(14) . ?
Al1 N1 1.9525(16) . ?
Al1 P1 2.5079(8) . ?
P1 O3 1.5266(14) . ?
P1 O2 1.5297(14) . ?
P1 O1 1.5387(14) . ?
P1 C30' 1.781(3) . ?
P1 C30 1.7832(19) . ?
O3 Al1 1.7908(15) 2_775 ?
N1 C7 1.334(3) . ?
N1 C6 1.460(2) . ?
N2 C9 1.349(3) . ?
N2 C10 1.455(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.405(3) . ?
C1 C16 1.512(3) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C19 1.519(3) . ?
C7 C8 1.399(3) . ?
C7 C22 1.515(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C23 1.513(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.412(3) . ?
C11 C12 1.403(3) . ?
C11 C24 1.510(4) . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C27 1.505(4) . ?
C16 C17 1.523(4) . ?
C16 C18 1.562(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.516(4) . ?
C19 C20 1.517(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.523(4) . ?
C24 C26 1.554(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.504(5) . ?
C27 C28 1.521(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.350(4) . ?
C30 C35 1.358(4) . ?
C31 C32 1.400(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.344(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.345(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.381(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.484(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.380(3) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.481(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30' C31' 1.350(5) . ?
C30' C35' 1.358(5) . ?
C31' C32' 1.400(5) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.343(6) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.345(6) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.389(5) . ?
C34' H34' 0.9500 . ?
C35' H35' 0.9500 . ?
C36' C41' 1.381(4) . ?
C36' C37' 1.385(4) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.382(4) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.384(4) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.382(4) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.381(4) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.485(4) . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' C48' 1.380(4) . ?
C43' C44' 1.386(4) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.381(4) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.383(4) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.388(4) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.380(4) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.481(4) . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 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
O3 Al1 O1 104.60(7) 2_775 . ?
O3 Al1 N2 106.26(7) 2_775 . ?
O1 Al1 N2 147.35(7) . . ?
O3 Al1 O2 98.83(6) 2_775 . ?
O1 Al1 O2 74.80(6) . . ?
N2 Al1 O2 90.11(7) . . ?
O3 Al1 N1 102.18(7) 2_775 . ?
O1 Al1 N1 90.12(7) . . ?
N2 Al1 N1 93.58(7) . . ?
O2 Al1 N1 156.69(7) . . ?
O3 Al1 P1 99.97(5) 2_775 . ?
O1 Al1 P1 37.77(4) . . ?
N2 Al1 P1 124.69(6) . . ?
O2 Al1 P1 37.56(4) . . ?
N1 Al1 P1 127.21(6) . . ?
O3 P1 O2 115.16(8) . . ?
O3 P1 O1 114.53(8) . . ?
O2 P1 O1 98.64(7) . . ?
O3 P1 C30' 104.6(3) . . ?
O2 P1 C30' 117.0(5) . . ?
O1 P1 C30' 106.9(7) . . ?
O3 P1 C30 104.61(9) . . ?
O2 P1 C30 111.23(11) . . ?
O1 P1 C30 112.99(10) . . ?
C30' P1 C30 7.3(8) . . ?
O3 P1 Al1 122.77(6) . . ?
O2 P1 Al1 50.55(5) . . ?
O1 P1 Al1 48.89(5) . . ?
C30' P1 Al1 132.0(4) . . ?
C30 P1 Al1 132.62(8) . . ?
P1 O3 Al1 136.93(9) . 2_775 ?
P1 O1 Al1 93.34(7) . . ?
P1 O2 Al1 91.89(7) . . ?
C7 N1 C6 115.91(16) . . ?
C7 N1 Al1 122.54(14) . . ?
C6 N1 Al1 121.53(12) . . ?
C9 N2 C10 115.87(16) . . ?
C9 N2 Al1 121.69(14) . . ?
C10 N2 Al1 122.11(12) . . ?
C2 C1 C6 117.7(2) . . ?
C2 C1 C16 118.5(2) . . ?
C6 C1 C16 123.7(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C19 120.1(2) . . ?
C6 C5 C19 121.7(2) . . ?
C5 C6 C1 121.07(19) . . ?
C5 C6 N1 118.86(18) . . ?
C1 C6 N1 120.03(19) . . ?
N1 C7 C8 122.82(18) . . ?
N1 C7 C22 122.22(19) . . ?
C8 C7 C22 114.89(18) . . ?
C9 C8 C7 126.89(19) . . ?
C9 C8 H8 116.6 . . ?
C7 C8 H8 116.6 . . ?
N2 C9 C8 123.30(19) . . ?
N2 C9 C23 120.60(19) . . ?
C8 C9 C23 116.03(19) . . ?
C11 C10 C15 121.4(2) . . ?
C11 C10 N2 120.2(2) . . ?
C15 C10 N2 118.4(2) . . ?
C10 C11 C12 118.0(2) . . ?
C10 C11 C24 123.7(2) . . ?
C12 C11 C24 118.3(2) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 117.6(2) . . ?
C14 C15 C27 120.4(2) . . ?
C10 C15 C27 122.0(2) . . ?
C1 C16 C17 111.5(2) . . ?
C1 C16 C18 111.8(2) . . ?
C17 C16 C18 108.2(2) . . ?
C1 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C18 C16 H16 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.7(2) . . ?
C21 C19 C5 112.7(2) . . ?
C20 C19 C5 111.3(2) . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C5 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C24 C25 111.8(2) . . ?
C11 C24 C26 112.6(2) . . ?
C25 C24 C26 108.1(2) . . ?
C11 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C15 113.2(3) . . ?
C29 C27 C28 108.1(3) . . ?
C15 C27 C28 114.5(3) . . ?
C29 C27 H27 106.8 . . ?
C15 C27 H27 106.8 . . ?
C28 C27 H27 106.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.4(2) . . ?
C31 C30 P1 121.4(2) . . ?
C35 C30 P1 120.3(2) . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 121.3(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 120.3(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 119.8(2) . . ?
C41 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C36 C41 C40 120.1(2) . . ?
C36 C41 C42 119.8(8) . . ?
C40 C41 C42 119.8(8) . . ?
C48 C43 C44 119.7(2) . . ?
C48 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 119.7(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C43 C48 C47 120.4(2) . . ?
C43 C48 C49 109.9(9) . . ?
C47 C48 C49 129.7(9) . . ?
C31' C30' C35' 118.2(4) . . ?
C31' C30' P1 120.2(13) . . ?
C35' C30' P1 121.7(13) . . ?
C30' C31' C32' 120.9(5) . . ?
C30' C31' H31' 119.5 . . ?
C32' C31' H31' 119.5 . . ?
C33' C32' C31' 120.5(5) . . ?
C33' C32' H32' 119.8 . . ?
C31' C32' H32' 119.8 . . ?
C32' C33' C34' 118.7(5) . . ?
C32' C33' H33' 120.6 . . ?
C34' C33' H33' 120.6 . . ?
C33' C34' C35' 121.2(5) . . ?
C33' C34' H34' 119.4 . . ?
C35' C34' H34' 119.4 . . ?
C30' C35' C34' 120.5(5) . . ?
C30' C35' H35' 119.8 . . ?
C34' C35' H35' 119.8 . . ?
C41' C36' C37' 119.6(4) . . ?
C41' C36' H36' 120.2 . . ?
C37' C36' H36' 120.2 . . ?
C38' C37' C36' 120.4(4) . . ?
C38' C37' H37' 119.8 . . ?
C36' C37' H37' 119.8 . . ?
C37' C38' C39' 119.9(4) . . ?
C37' C38' H38' 120.0 . . ?
C39' C38' H38' 120.0 . . ?
C40' C39' C38' 119.5(4) . . ?
C40' C39' H39' 120.2 . . ?
C38' C39' H39' 120.2 . . ?
C41' C40' C39' 120.6(4) . . ?
C41' C40' H40' 119.7 . . ?
C39' C40' H40' 119.7 . . ?
C36' C41' C40' 120.0(4) . . ?
C36' C41' C42' 119.8(8) . . ?
C40' C41' C42' 120.2(8) . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C48' C43' C44' 119.8(4) . . ?
C48' C43' H43' 120.1 . . ?
C44' C43' H43' 120.1 . . ?
C45' C44' C43' 120.0(4) . . ?
C45' C44' H44' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C44' C45' C46' 120.1(4) . . ?
C44' C45' H45' 119.9 . . ?
C46' C45' H45' 119.9 . . ?
C45' C46' C47' 119.9(4) . . ?
C45' C46' H46' 120.1 . . ?
C47' C46' H46' 120.1 . . ?
C48' C47' C46' 119.8(4) . . ?
C48' C47' H47' 120.1 . . ?
C46' C47' H47' 120.1 . . ?
C43' C48' C47' 120.4(4) . . ?
C43' C48' C49' 109.9(10) . . ?
C47' C48' C49' 129.8(10) . . ?
C48' C49' H49D 109.5 . . ?
C48' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C48' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 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
O3 Al1 P1 O3 5.63(11) 2_775 . . . ?
O1 Al1 P1 O3 -95.38(10) . . . . ?
N2 Al1 P1 O3 123.50(9) . . . . ?
O2 Al1 P1 O3 97.18(10) . . . . ?
N1 Al1 P1 O3 -108.11(9) . . . . ?
O3 Al1 P1 O2 -91.55(9) 2_775 . . . ?
O1 Al1 P1 O2 167.44(10) . . . . ?
N2 Al1 P1 O2 26.31(10) . . . . ?
N1 Al1 P1 O2 154.71(10) . . . . ?
O3 Al1 P1 O1 101.01(9) 2_775 . . . ?
N2 Al1 P1 O1 -141.13(10) . . . . ?
O2 Al1 P1 O1 -167.44(10) . . . . ?
N1 Al1 P1 O1 -12.73(10) . . . . ?
O3 Al1 P1 C30' 175.6(10) 2_775 . . . ?
O1 Al1 P1 C30' 74.5(10) . . . . ?
N2 Al1 P1 C30' -66.6(10) . . . . ?
O2 Al1 P1 C30' -92.9(10) . . . . ?
N1 Al1 P1 C30' 61.8(10) . . . . ?
O3 Al1 P1 C30 -174.65(13) 2_775 . . . ?
O1 Al1 P1 C30 84.34(14) . . . . ?
N2 Al1 P1 C30 -56.79(14) . . . . ?
O2 Al1 P1 C30 -83.10(14) . . . . ?
N1 Al1 P1 C30 71.61(14) . . . . ?
O2 P1 O3 Al1 49.69(15) . . . 2_775 ?
O1 P1 O3 Al1 -63.68(14) . . . 2_775 ?
C30' P1 O3 Al1 179.6(8) . . . 2_775 ?
C30 P1 O3 Al1 172.08(14) . . . 2_775 ?
Al1 P1 O3 Al1 -8.13(16) . . . 2_775 ?
O3 P1 O1 Al1 113.04(8) . . . . ?
O2 P1 O1 Al1 -9.78(8) . . . . ?
C30' P1 O1 Al1 -131.6(4) . . . . ?
C30 P1 O1 Al1 -127.31(10) . . . . ?
O3 Al1 O1 P1 -87.48(8) 2_775 . . . ?
N2 Al1 O1 P1 73.04(14) . . . . ?
O2 Al1 O1 P1 7.90(7) . . . . ?
N1 Al1 O1 P1 169.89(8) . . . . ?
O3 P1 O2 Al1 -112.82(8) . . . . ?
O1 P1 O2 Al1 9.54(8) . . . . ?
C30' P1 O2 Al1 123.6(7) . . . . ?
C30 P1 O2 Al1 128.40(9) . . . . ?
O3 Al1 O2 P1 94.90(7) 2_775 . . . ?
O1 Al1 O2 P1 -7.93(7) . . . . ?
N2 Al1 O2 P1 -158.62(8) . . . . ?
N1 Al1 O2 P1 -59.28(19) . . . . ?
O3 Al1 N1 C7 81.99(17) 2_775 . . . ?
O1 Al1 N1 C7 -173.04(16) . . . . ?
N2 Al1 N1 C7 -25.50(17) . . . . ?
O2 Al1 N1 C7 -124.1(2) . . . . ?
P1 Al1 N1 C7 -165.29(14) . . . . ?
O3 Al1 N1 C6 -96.62(15) 2_775 . . . ?
O1 Al1 N1 C6 8.35(15) . . . . ?
N2 Al1 N1 C6 155.89(15) . . . . ?
O2 Al1 N1 C6 57.3(2) . . . . ?
P1 Al1 N1 C6 16.11(17) . . . . ?
O3 Al1 N2 C9 -74.09(18) 2_775 . . . ?
O1 Al1 N2 C9 125.55(17) . . . . ?
O2 Al1 N2 C9 -173.32(17) . . . . ?
N1 Al1 N2 C9 29.71(18) . . . . ?
P1 Al1 N2 C9 171.00(14) . . . . ?
O3 Al1 N2 C10 99.10(16) 2_775 . . . ?
O1 Al1 N2 C10 -61.3(2) . . . . ?
O2 Al1 N2 C10 -0.13(16) . . . . ?
N1 Al1 N2 C10 -157.10(16) . . . . ?
P1 Al1 N2 C10 -15.81(19) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C16 C1 C2 C3 -179.5(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C19 -179.2(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C19 C5 C6 C1 -179.7(2) . . . . ?
C4 C5 C6 N1 -176.6(2) . . . . ?
C19 C5 C6 N1 2.5(3) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
C16 C1 C6 C5 178.5(2) . . . . ?
C2 C1 C6 N1 176.46(18) . . . . ?
C16 C1 C6 N1 -3.7(3) . . . . ?
C7 N1 C6 C5 94.4(2) . . . . ?
Al1 N1 C6 C5 -86.9(2) . . . . ?
C7 N1 C6 C1 -83.4(2) . . . . ?
Al1 N1 C6 C1 95.3(2) . . . . ?
C6 N1 C7 C8 -173.5(2) . . . . ?
Al1 N1 C7 C8 7.8(3) . . . . ?
C6 N1 C7 C22 3.4(3) . . . . ?
Al1 N1 C7 C22 -175.31(17) . . . . ?
N1 C7 C8 C9 16.5(4) . . . . ?
C22 C7 C8 C9 -160.6(2) . . . . ?
C10 N2 C9 C8 169.4(2) . . . . ?
Al1 N2 C9 C8 -17.0(3) . . . . ?
C10 N2 C9 C23 -7.4(3) . . . . ?
Al1 N2 C9 C23 166.24(17) . . . . ?
C7 C8 C9 N2 -11.5(4) . . . . ?
C7 C8 C9 C23 165.4(2) . . . . ?
C9 N2 C10 C11 83.8(2) . . . . ?
Al1 N2 C10 C11 -89.8(2) . . . . ?
C9 N2 C10 C15 -95.3(2) . . . . ?
Al1 N2 C10 C15 91.1(2) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
N2 C10 C11 C12 -178.26(19) . . . . ?
C15 C10 C11 C24 -178.9(2) . . . . ?
N2 C10 C11 C24 2.1(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C24 C11 C12 C13 179.2(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C10 -0.4(4) . . . . ?
C13 C14 C15 C27 -179.7(3) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
N2 C10 C15 C14 178.7(2) . . . . ?
C11 C10 C15 C27 178.9(2) . . . . ?
N2 C10 C15 C27 -2.0(3) . . . . ?
C2 C1 C16 C17 55.0(3) . . . . ?
C6 C1 C16 C17 -124.8(2) . . . . ?
C2 C1 C16 C18 -66.3(3) . . . . ?
C6 C1 C16 C18 113.9(3) . . . . ?
C4 C5 C19 C21 -48.9(3) . . . . ?
C6 C5 C19 C21 132.0(3) . . . . ?
C4 C5 C19 C20 76.2(3) . . . . ?
C6 C5 C19 C20 -102.9(3) . . . . ?
C10 C11 C24 C25 115.5(2) . . . . ?
C12 C11 C24 C25 -64.2(3) . . . . ?
C10 C11 C24 C26 -122.6(3) . . . . ?
C12 C11 C24 C26 57.7(3) . . . . ?
C14 C15 C27 C29 -101.0(3) . . . . ?
C10 C15 C27 C29 79.7(3) . . . . ?
C14 C15 C27 C28 23.5(4) . . . . ?
C10 C15 C27 C28 -155.7(3) . . . . ?
O3 P1 C30 C31 46.4(2) . . . . ?
O2 P1 C30 C31 171.3(2) . . . . ?
O1 P1 C30 C31 -78.8(2) . . . . ?
C30' P1 C30 C31 -45(3) . . . . ?
Al1 P1 C30 C31 -133.3(2) . . . . ?
O3 P1 C30 C35 -133.6(2) . . . . ?
O2 P1 C30 C35 -8.7(3) . . . . ?
O1 P1 C30 C35 101.2(2) . . . . ?
C30' P1 C30 C35 135(3) . . . . ?
Al1 P1 C30 C35 46.7(3) . . . . ?
C35 C30 C31 C32 -0.1(2) . . . . ?
P1 C30 C31 C32 179.88(17) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C31 C30 C35 C34 0.4(4) . . . . ?
P1 C30 C35 C34 -179.6(3) . . . . ?
C33 C34 C35 C30 -0.6(6) . . . . ?
C41 C36 C37 C38 0.4(15) . . . . ?
C36 C37 C38 C39 -0.4(18) . . . . ?
C37 C38 C39 C40 -1.5(19) . . . . ?
C38 C39 C40 C41 3.4(17) . . . . ?
C37 C36 C41 C40 1.4(13) . . . . ?
C37 C36 C41 C42 175.7(9) . . . . ?
C39 C40 C41 C36 -3.3(15) . . . . ?
C39 C40 C41 C42 -177.7(10) . . . . ?
C48 C43 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C44 C45 C46 C47 -2.3(6) . . . . ?
C45 C46 C47 C48 2.7(8) . . . . ?
C44 C43 C48 C47 0.1(6) . . . . ?
C44 C43 C48 C49 -179.7(3) . . . . ?
C46 C47 C48 C43 -1.5(8) . . . . ?
C46 C47 C48 C49 178.2(5) . . . . ?
O3 P1 C30' C31' 101.2(10) . . . . ?
O2 P1 C30' C31' -130.0(10) . . . . ?
O1 P1 C30' C31' -20.7(10) . . . . ?
C30 P1 C30' C31' -168(3) . . . . ?
Al1 P1 C30' C31' -70.1(12) . . . . ?
O3 P1 C30' C35' -78.8(10) . . . . ?
O2 P1 C30' C35' 49.9(11) . . . . ?
O1 P1 C30' C35' 159.3(10) . . . . ?
C30 P1 C30' C35' 12(3) . . . . ?
Al1 P1 C30' C35' 109.9(12) . . . . ?
C35' C30' C31' C32' 0.0(3) . . . . ?
P1 C30' C31' C32' -180.0(2) . . . . ?
C30' C31' C32' C33' 0.0(3) . . . . ?
C31' C32' C33' C34' -0.1(7) . . . . ?
C32' C33' C34' C35' 0.0(9) . . . . ?
C31' C30' C35' C34' -0.1(7) . . . . ?
P1 C30' C35' C34' 179.9(5) . . . . ?
C33' C34' C35' C30' 0.1(9) . . . . ?
C41' C36' C37' C38' 0.3(3) . . . . ?
C36' C37' C38' C39' 0.1(3) . . . . ?
C37' C38' C39' C40' 0.0(6) . . . . ?
C38' C39' C40' C41' -0.4(9) . . . . ?
C37' C36' C41' C40' -0.7(6) . . . . ?
C37' C36' C41' C42' -179.7(4) . . . . ?
C39' C40' C41' C36' 0.7(9) . . . . ?
C39' C40' C41' C42' 179.7(6) . . . . ?
C48' C43' C44' C45' 0.2(9) . . . . ?
C43' C44' C45' C46' -0.1(9) . . . . ?
C44' C45' C46' C47' 0.1(9) . . . . ?
C45' C46' C47' C48' -0.1(9) . . . . ?
C44' C43' C48' C47' -0.3(9) . . . . ?
C44' C43' C48' C49' 180.0(5) . . . . ?
C46' C47' C48' C43' 0.2(9) . . . . ?
C46' C47' C48' C49' 179.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.054


data_4
_database_code_depnum_ccdc_archive 'CCDC 895835'
#TrackingRef '- Crystal structure data.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56.50 H65 Al N2 O4 P2'
_chemical_formula_weight         925.03

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.3271(19)
_cell_length_b                   42.636(6)
_cell_length_c                   10.5983(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.176(2)
_cell_angle_gamma                90.00
_cell_volume                     5041.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9159
_cell_measurement_theta_min      3.007
_cell_measurement_theta_max      27.531

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            47321
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.49
_reflns_number_total             11466
_reflns_number_gt                6750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0616P)^2^+2.6900P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11466
_refine_ls_number_parameters     606
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.43708(8) 0.63115(2) 0.51222(8) 0.0184(2) Uani 1 1 d . . .
P1 P 0.61758(7) 0.674189(19) 0.45374(8) 0.02136(18) Uani 1 1 d . . .
P2 P 0.19100(7) 0.62615(2) 0.24083(8) 0.02355(19) Uani 1 1 d . . .
O1 O 0.55459(17) 0.65481(5) 0.5286(2) 0.0241(5) Uani 1 1 d . . .
O2 O 0.54087(19) 0.68348(5) 0.3091(2) 0.0296(5) Uani 1 1 d . . .
O3 O 0.32558(17) 0.62899(5) 0.34317(19) 0.0238(5) Uani 1 1 d . . .
O4 O 0.10562(19) 0.62768(6) 0.3046(2) 0.0337(5) Uani 1 1 d . . .
N1 N 0.3732(2) 0.64412(6) 0.6359(2) 0.0200(5) Uani 1 1 d . . .
N2 N 0.4802(2) 0.59020(6) 0.5758(2) 0.0208(5) Uani 1 1 d . . .
C1 C 0.2958(3) 0.69863(7) 0.6227(3) 0.0231(7) Uani 1 1 d . . .
C2 C 0.3119(3) 0.72875(8) 0.6791(3) 0.0302(7) Uani 1 1 d . . .
H2 H 0.2534 0.7444 0.6333 0.036 Uiso 1 1 calc R . .
C3 C 0.4108(3) 0.73635(8) 0.7999(3) 0.0341(8) Uani 1 1 d . . .
H3 H 0.4200 0.7569 0.8375 0.041 Uiso 1 1 calc R . .
C4 C 0.4968(3) 0.71355(8) 0.8658(3) 0.0300(7) Uani 1 1 d . . .
H4 H 0.5648 0.7188 0.9490 0.036 Uiso 1 1 calc R . .
C5 C 0.4865(3) 0.68334(7) 0.8140(3) 0.0239(7) Uani 1 1 d . . .
C6 C 0.3839(3) 0.67589(7) 0.6914(3) 0.0210(6) Uani 1 1 d . . .
C7 C 0.3098(3) 0.62268(7) 0.6668(3) 0.0226(7) Uani 1 1 d . . .
C8 C 0.3132(3) 0.59064(7) 0.6365(3) 0.0251(7) Uani 1 1 d . . .
H8 H 0.2504 0.5781 0.6391 0.030 Uiso 1 1 calc R . .
C9 C 0.3968(3) 0.57483(7) 0.6032(3) 0.0233(7) Uani 1 1 d . . .
C10 C 0.5837(3) 0.57240(7) 0.5812(3) 0.0246(7) Uani 1 1 d . . .
C11 C 0.6791(3) 0.56638(7) 0.7116(3) 0.0273(7) Uani 1 1 d . . .
C12 C 0.7770(3) 0.54924(8) 0.7140(4) 0.0352(8) Uani 1 1 d . . .
H12 H 0.8421 0.5448 0.8011 0.042 Uiso 1 1 calc R . .
C13 C 0.7809(3) 0.53874(9) 0.5931(4) 0.0380(9) Uani 1 1 d . . .
H13 H 0.8481 0.5272 0.5969 0.046 Uiso 1 1 calc R . .
C14 C 0.6867(3) 0.54516(8) 0.4669(3) 0.0333(8) Uani 1 1 d . . .
H14 H 0.6908 0.5383 0.3837 0.040 Uiso 1 1 calc R . .
C15 C 0.5853(3) 0.56149(7) 0.4572(3) 0.0258(7) Uani 1 1 d . . .
C16 C 0.1870(3) 0.69218(8) 0.4865(3) 0.0286(7) Uani 1 1 d . . .
H16 H 0.1828 0.6691 0.4676 0.034 Uiso 1 1 calc R . .
C17 C 0.0702(3) 0.70237(9) 0.4918(4) 0.0421(9) Uani 1 1 d . . .
H17A H 0.0614 0.6915 0.5683 0.050 Uiso 1 1 calc R . .
H17B H 0.0025 0.6971 0.4034 0.050 Uiso 1 1 calc R . .
H17C H 0.0719 0.7251 0.5071 0.050 Uiso 1 1 calc R . .
C18 C 0.2013(4) 0.70928(9) 0.3674(3) 0.0421(9) Uani 1 1 d . . .
H18A H 0.2113 0.7318 0.3876 0.051 Uiso 1 1 calc R . .
H18B H 0.1298 0.7058 0.2801 0.051 Uiso 1 1 calc R . .
H18C H 0.2720 0.7012 0.3581 0.051 Uiso 1 1 calc R . .
C19 C 0.5838(3) 0.65927(8) 0.8881(3) 0.0271(7) Uani 1 1 d . . .
H19 H 0.5855 0.6445 0.8158 0.033 Uiso 1 1 calc R . .
C20 C 0.7082(3) 0.67403(9) 0.9603(4) 0.0384(9) Uani 1 1 d . . .
H20A H 0.7230 0.6874 0.8940 0.046 Uiso 1 1 calc R . .
H20B H 0.7689 0.6574 0.9939 0.046 Uiso 1 1 calc R . .
H20C H 0.7126 0.6867 1.0394 0.046 Uiso 1 1 calc R . .
C21 C 0.5537(3) 0.64006(9) 0.9911(3) 0.0399(9) Uani 1 1 d . . .
H21A H 0.5427 0.6542 1.0577 0.048 Uiso 1 1 calc R . .
H21B H 0.6194 0.6255 1.0416 0.048 Uiso 1 1 calc R . .
H21C H 0.4797 0.6282 0.9401 0.048 Uiso 1 1 calc R . .
C22 C 0.2336(3) 0.63237(8) 0.7389(3) 0.0303(7) Uani 1 1 d . . .
H22A H 0.2821 0.6445 0.8224 0.036 Uiso 1 1 calc R . .
H22B H 0.2022 0.6137 0.7656 0.036 Uiso 1 1 calc R . .
H22C H 0.1667 0.6452 0.6756 0.036 Uiso 1 1 calc R . .
C23 C 0.3916(3) 0.53968(7) 0.5951(4) 0.0348(8) Uani 1 1 d . . .
H23A H 0.3602 0.5331 0.4973 0.042 Uiso 1 1 calc R . .
H23B H 0.3389 0.5319 0.6360 0.042 Uiso 1 1 calc R . .
H23C H 0.4723 0.5311 0.6466 0.042 Uiso 1 1 calc R . .
C24 C 0.6810(3) 0.57713(8) 0.8494(3) 0.0324(8) Uani 1 1 d . . .
H24 H 0.6172 0.5934 0.8286 0.039 Uiso 1 1 calc R . .
C25 C 0.8011(3) 0.59202(10) 0.9443(4) 0.0493(10) Uani 1 1 d . . .
H25A H 0.8638 0.5759 0.9749 0.059 Uiso 1 1 calc R . .
H25B H 0.7953 0.6013 1.0258 0.059 Uiso 1 1 calc R . .
H25C H 0.8212 0.6084 0.8929 0.059 Uiso 1 1 calc R . .
C26 C 0.6529(4) 0.54994(11) 0.9263(4) 0.0599(12) Uani 1 1 d . . .
H26A H 0.5735 0.5414 0.8677 0.072 Uiso 1 1 calc R . .
H26B H 0.6541 0.5577 1.0139 0.072 Uiso 1 1 calc R . .
H26C H 0.7134 0.5334 0.9463 0.072 Uiso 1 1 calc R . .
C27 C 0.4830(3) 0.56647(7) 0.3150(3) 0.0268(7) Uani 1 1 d . . .
H27 H 0.4135 0.5749 0.3297 0.032 Uiso 1 1 calc R . .
C28 C 0.5143(3) 0.59057(9) 0.2290(3) 0.0391(9) Uani 1 1 d . . .
H28A H 0.5349 0.6106 0.2793 0.047 Uiso 1 1 calc R . .
H28B H 0.4452 0.5936 0.1390 0.047 Uiso 1 1 calc R . .
H28C H 0.5827 0.5830 0.2135 0.047 Uiso 1 1 calc R . .
C29 C 0.4431(3) 0.53576(8) 0.2341(4) 0.0403(9) Uani 1 1 d . . .
H29A H 0.5082 0.5275 0.2141 0.048 Uiso 1 1 calc R . .
H29B H 0.3725 0.5396 0.1464 0.048 Uiso 1 1 calc R . .
H29C H 0.4229 0.5205 0.2900 0.048 Uiso 1 1 calc R . .
C30 C 0.6811(3) 0.70757(7) 0.5659(3) 0.0214(6) Uani 1 1 d . . .
C31 C 0.7931(3) 0.71916(8) 0.5854(3) 0.0293(7) Uani 1 1 d . . .
H31 H 0.8379 0.7086 0.5443 0.035 Uiso 1 1 calc R . .
C32 C 0.8395(3) 0.74599(8) 0.6644(3) 0.0354(8) Uani 1 1 d . . .
H32 H 0.9152 0.7540 0.6763 0.042 Uiso 1 1 calc R . .
C33 C 0.7747(3) 0.76101(8) 0.7256(3) 0.0358(8) Uani 1 1 d . . .
H33 H 0.8071 0.7791 0.7815 0.043 Uiso 1 1 calc R . .
C34 C 0.6640(3) 0.75007(8) 0.7063(3) 0.0334(8) Uani 1 1 d . . .
H34 H 0.6198 0.7607 0.7478 0.040 Uiso 1 1 calc R . .
C35 C 0.6165(3) 0.72343(8) 0.6262(3) 0.0286(7) Uani 1 1 d . . .
H35 H 0.5396 0.7160 0.6126 0.034 Uiso 1 1 calc R . .
C36 C 0.7414(3) 0.65055(7) 0.4656(3) 0.0259(7) Uani 1 1 d . . .
C37 C 0.8082(3) 0.63228(8) 0.5821(4) 0.0385(9) Uani 1 1 d . . .
H37 H 0.7867 0.6315 0.6582 0.046 Uiso 1 1 calc R . .
C38 C 0.9058(3) 0.61528(10) 0.5873(5) 0.0537(11) Uani 1 1 d . . .
H38 H 0.9508 0.6027 0.6665 0.064 Uiso 1 1 calc R . .
C39 C 0.9377(3) 0.61659(10) 0.4773(5) 0.0527(11) Uani 1 1 d . . .
H39 H 1.0056 0.6052 0.4822 0.063 Uiso 1 1 calc R . .
C40 C 0.8733(3) 0.63402(10) 0.3619(4) 0.0472(10) Uani 1 1 d . . .
H40 H 0.8954 0.6345 0.2863 0.057 Uiso 1 1 calc R . .
C41 C 0.7751(3) 0.65105(9) 0.3553(4) 0.0348(8) Uani 1 1 d . . .
H41 H 0.7302 0.6632 0.2747 0.042 Uiso 1 1 calc R . .
C42 C 0.1673(3) 0.65550(7) 0.1104(3) 0.0260(7) Uani 1 1 d . . .
C43 C 0.2607(3) 0.67018(8) 0.0930(3) 0.0300(7) Uani 1 1 d . . .
H43 H 0.3414 0.6650 0.1527 0.036 Uiso 1 1 calc R . .
C44 C 0.2366(3) 0.69243(8) -0.0113(3) 0.0350(8) Uani 1 1 d . . .
H44 H 0.3005 0.7025 -0.0228 0.042 Uiso 1 1 calc R . .
C45 C 0.1193(4) 0.69973(9) -0.0980(4) 0.0483(10) Uani 1 1 d . . .
H45 H 0.1025 0.7147 -0.1703 0.058 Uiso 1 1 calc R . .
C46 C 0.0262(4) 0.68546(10) -0.0804(4) 0.0528(11) Uani 1 1 d . . .
H46 H -0.0543 0.6908 -0.1402 0.063 Uiso 1 1 calc R . .
C47 C 0.0495(3) 0.66355(9) 0.0233(4) 0.0421(9) Uani 1 1 d . . .
H47 H -0.0149 0.6539 0.0355 0.051 Uiso 1 1 calc R . .
C48 C 0.1697(3) 0.58897(7) 0.1503(3) 0.0249(7) Uani 1 1 d . . .
C49 C 0.1577(3) 0.58634(8) 0.0147(3) 0.0349(8) Uani 1 1 d . . .
H49 H 0.1694 0.6043 -0.0310 0.042 Uiso 1 1 calc R . .
C50 C 0.1289(3) 0.55790(9) -0.0554(4) 0.0445(10) Uani 1 1 d . . .
H50 H 0.1192 0.5567 -0.1491 0.053 Uiso 1 1 calc R . .
C51 C 0.1144(3) 0.53174(9) 0.0098(4) 0.0451(10) Uani 1 1 d . . .
H51 H 0.0960 0.5122 -0.0378 0.054 Uiso 1 1 calc R . .
C52 C 0.1266(3) 0.53368(9) 0.1447(4) 0.0461(10) Uani 1 1 d . . .
H52 H 0.1169 0.5154 0.1902 0.055 Uiso 1 1 calc R . .
C53 C 0.1531(3) 0.56216(8) 0.2146(4) 0.0368(8) Uani 1 1 d . . .
H53 H 0.1599 0.5633 0.3072 0.044 Uiso 1 1 calc R . .
C54 C -0.0465(4) 0.47114(12) 0.4951(6) 0.0651(14) Uani 1 1 d . . .
H54 H -0.0780 0.4507 0.4929 0.078 Uiso 1 1 calc R . .
C55 C -0.1000(4) 0.49037(12) 0.3839(6) 0.0635(13) Uani 1 1 d . A .
H55 H -0.1689 0.4838 0.3043 0.076 Uiso 1 1 calc R . .
C56 C -0.0519(4) 0.51935(11) 0.3897(5) 0.0621(13) Uani 1 1 d D . .
H56 H -0.0872 0.5332 0.3125 0.074 Uiso 0.50 1 d PR A .
C57 C -0.1092(8) 0.5416(2) 0.2750(8) 0.068(3) Uani 0.50 1 d PD A 1
H57A H -0.1799 0.5319 0.2018 0.082 Uiso 0.50 1 calc PR A 1
H57B H -0.0524 0.5476 0.2368 0.082 Uiso 0.50 1 calc PR A 1
H57C H -0.1337 0.5604 0.3099 0.082 Uiso 0.50 1 calc PR A 1

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 0.0182(4) 0.0164(5) 0.0223(4) 0.0004(4) 0.0104(4) -0.0002(3)
P1 0.0190(4) 0.0210(4) 0.0253(4) 0.0000(3) 0.0107(3) -0.0021(3)
P2 0.0207(4) 0.0259(4) 0.0245(4) -0.0011(3) 0.0100(3) -0.0011(3)
O1 0.0209(11) 0.0236(12) 0.0307(11) -0.0023(9) 0.0136(9) -0.0045(9)
O2 0.0285(12) 0.0306(13) 0.0259(11) 0.0020(10) 0.0079(10) -0.0027(10)
O3 0.0215(11) 0.0262(12) 0.0218(10) 0.0001(9) 0.0076(9) -0.0004(9)
O4 0.0277(12) 0.0419(15) 0.0387(12) -0.0074(11) 0.0211(11) -0.0048(11)
N1 0.0194(12) 0.0200(13) 0.0220(12) -0.0006(10) 0.0102(11) -0.0003(10)
N2 0.0215(13) 0.0170(13) 0.0269(13) 0.0014(10) 0.0131(11) 0.0007(10)
C1 0.0223(15) 0.0182(16) 0.0307(16) 0.0009(13) 0.0131(14) 0.0018(12)
C2 0.0310(18) 0.0223(18) 0.0383(18) 0.0017(14) 0.0158(16) 0.0079(14)
C3 0.040(2) 0.0232(18) 0.0415(19) -0.0138(15) 0.0198(17) -0.0001(15)
C4 0.0290(17) 0.0266(18) 0.0336(17) -0.0083(14) 0.0126(15) -0.0043(14)
C5 0.0242(16) 0.0235(17) 0.0260(16) -0.0023(13) 0.0125(14) 0.0001(13)
C6 0.0224(15) 0.0199(16) 0.0250(15) -0.0008(12) 0.0143(13) -0.0012(12)
C7 0.0198(15) 0.0275(18) 0.0220(14) 0.0032(13) 0.0102(13) 0.0019(12)
C8 0.0229(16) 0.0237(17) 0.0333(17) 0.0011(14) 0.0163(14) -0.0077(13)
C9 0.0212(15) 0.0221(16) 0.0250(15) 0.0014(13) 0.0082(13) -0.0002(12)
C10 0.0251(16) 0.0137(15) 0.0375(17) 0.0015(13) 0.0157(14) 0.0024(12)
C11 0.0245(16) 0.0204(17) 0.0349(17) 0.0036(14) 0.0109(15) 0.0026(13)
C12 0.0263(17) 0.0303(19) 0.044(2) 0.0034(16) 0.0101(16) 0.0086(15)
C13 0.0267(18) 0.038(2) 0.049(2) -0.0043(17) 0.0156(17) 0.0105(15)
C14 0.0307(18) 0.034(2) 0.0406(19) -0.0056(16) 0.0206(16) 0.0008(15)
C15 0.0255(16) 0.0203(16) 0.0347(17) 0.0016(14) 0.0157(14) 0.0006(13)
C16 0.0256(17) 0.0200(17) 0.0364(18) 0.0011(14) 0.0094(15) 0.0043(13)
C17 0.0222(17) 0.041(2) 0.057(2) -0.0041(18) 0.0111(17) 0.0068(15)
C18 0.056(2) 0.032(2) 0.0329(18) -0.0019(16) 0.0144(18) 0.0052(18)
C19 0.0275(17) 0.0253(18) 0.0262(16) -0.0032(13) 0.0090(14) 0.0013(13)
C20 0.0279(18) 0.037(2) 0.042(2) 0.0051(17) 0.0070(16) 0.0008(16)
C21 0.034(2) 0.045(2) 0.0347(19) 0.0079(17) 0.0093(16) -0.0011(17)
C22 0.0333(18) 0.0297(19) 0.0371(18) -0.0009(15) 0.0238(16) -0.0024(14)
C23 0.0355(19) 0.0177(17) 0.057(2) 0.0032(16) 0.0258(18) -0.0018(14)
C24 0.0303(18) 0.0301(19) 0.0315(17) 0.0003(15) 0.0081(15) 0.0047(15)
C25 0.052(2) 0.051(3) 0.039(2) -0.0089(19) 0.0135(19) -0.002(2)
C26 0.081(3) 0.059(3) 0.052(2) -0.003(2) 0.040(2) -0.008(2)
C27 0.0256(16) 0.0221(17) 0.0337(17) -0.0008(14) 0.0136(15) 0.0013(13)
C28 0.039(2) 0.043(2) 0.0380(19) 0.0003(17) 0.0195(17) -0.0037(17)
C29 0.040(2) 0.027(2) 0.050(2) -0.0107(16) 0.0148(18) 0.0051(15)
C30 0.0222(15) 0.0176(16) 0.0204(14) 0.0033(12) 0.0053(13) 0.0003(12)
C31 0.0250(16) 0.0277(18) 0.0330(17) 0.0003(14) 0.0101(14) -0.0027(14)
C32 0.0251(17) 0.034(2) 0.0399(19) 0.0002(16) 0.0067(16) -0.0091(15)
C33 0.041(2) 0.0253(19) 0.0310(18) -0.0024(14) 0.0051(16) -0.0061(15)
C34 0.042(2) 0.0265(19) 0.0312(17) -0.0048(14) 0.0151(16) -0.0004(15)
C35 0.0289(17) 0.0265(18) 0.0310(17) 0.0009(14) 0.0135(15) -0.0018(14)
C36 0.0209(15) 0.0227(17) 0.0345(17) -0.0042(14) 0.0123(14) -0.0068(13)
C37 0.0294(18) 0.035(2) 0.053(2) 0.0094(17) 0.0190(17) 0.0033(15)
C38 0.034(2) 0.044(3) 0.081(3) 0.020(2) 0.021(2) 0.0086(18)
C39 0.028(2) 0.045(3) 0.089(3) -0.010(2) 0.029(2) 0.0041(18)
C40 0.0283(19) 0.060(3) 0.057(2) -0.026(2) 0.0212(19) -0.0064(18)
C41 0.0290(18) 0.039(2) 0.0405(19) -0.0098(16) 0.0185(16) -0.0053(15)
C42 0.0251(16) 0.0217(16) 0.0262(16) -0.0040(13) 0.0060(14) 0.0004(13)
C43 0.0307(17) 0.0275(19) 0.0310(17) -0.0049(14) 0.0124(15) -0.0017(14)
C44 0.047(2) 0.0265(19) 0.0344(18) 0.0002(15) 0.0205(17) -0.0034(16)
C45 0.066(3) 0.029(2) 0.036(2) 0.0064(16) 0.009(2) -0.0003(19)
C46 0.042(2) 0.041(2) 0.051(2) 0.014(2) -0.004(2) 0.0025(18)
C47 0.0307(19) 0.035(2) 0.048(2) 0.0069(18) 0.0041(17) 0.0001(16)
C48 0.0224(16) 0.0238(17) 0.0255(16) -0.0059(13) 0.0074(13) -0.0025(13)
C49 0.043(2) 0.029(2) 0.0345(18) -0.0037(15) 0.0185(17) -0.0022(16)
C50 0.050(2) 0.038(2) 0.037(2) -0.0121(17) 0.0115(18) -0.0006(18)
C51 0.035(2) 0.028(2) 0.059(2) -0.0175(18) 0.0080(19) -0.0037(16)
C52 0.047(2) 0.025(2) 0.065(3) 0.0012(18) 0.023(2) -0.0071(17)
C53 0.040(2) 0.032(2) 0.0375(19) 0.0018(16) 0.0157(17) -0.0072(16)
C54 0.045(3) 0.052(3) 0.111(4) -0.036(3) 0.045(3) -0.017(2)
C55 0.041(2) 0.067(3) 0.092(4) -0.038(3) 0.037(3) -0.010(2)
C56 0.044(3) 0.061(3) 0.098(4) -0.028(3) 0.047(3) -0.001(2)
C57 0.052(5) 0.106(9) 0.049(5) 0.005(5) 0.023(4) 0.017(6)

_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 1.712(2) . ?
Al1 O3 1.736(2) . ?
Al1 N2 1.866(3) . ?
Al1 N1 1.876(2) . ?
P1 O2 1.472(2) . ?
P1 O1 1.562(2) . ?
P1 C36 1.788(3) . ?
P1 C30 1.806(3) . ?
P2 O4 1.474(2) . ?
P2 O3 1.553(2) . ?
P2 C42 1.794(3) . ?
P2 C48 1.813(3) . ?
N1 C7 1.332(4) . ?
N1 C6 1.460(4) . ?
N2 C9 1.352(4) . ?
N2 C10 1.464(4) . ?
C1 C2 1.395(4) . ?
C1 C6 1.406(4) . ?
C1 C16 1.520(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(4) . ?
C5 C19 1.519(4) . ?
C7 C8 1.408(4) . ?
C7 C22 1.499(4) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 C23 1.501(4) . ?
C10 C15 1.403(4) . ?
C10 C11 1.406(4) . ?
C11 C12 1.402(4) . ?
C11 C24 1.522(4) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 H14 0.9500 . ?
C15 C27 1.513(4) . ?
C16 C17 1.527(4) . ?
C16 C18 1.532(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.529(4) . ?
C19 C21 1.531(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(5) . ?
C24 C26 1.539(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.527(4) . ?
C27 C28 1.528(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.391(4) . ?
C30 C31 1.395(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.395(5) . ?
C36 C41 1.398(4) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 C47 1.392(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.385(4) . ?
C48 C53 1.390(4) . ?
C49 C50 1.387(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.363(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.354(7) . ?
C54 C56 1.367(6) 3_566 ?
C54 H54 0.9500 . ?
C55 C56 1.360(6) . ?
C55 H55 0.9500 . ?
C56 C54 1.367(6) 3_566 ?
C56 C57 1.466(3) . ?
C56 H56 0.9500 . ?
C57 H56 0.5200 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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 O3 113.60(11) . . ?
O1 Al1 N2 114.57(11) . . ?
O3 Al1 N2 107.58(11) . . ?
O1 Al1 N1 110.12(11) . . ?
O3 Al1 N1 110.69(11) . . ?
N2 Al1 N1 99.39(11) . . ?
O2 P1 O1 115.68(12) . . ?
O2 P1 C36 112.07(14) . . ?
O1 P1 C36 105.07(13) . . ?
O2 P1 C30 112.33(13) . . ?
O1 P1 C30 104.65(12) . . ?
C36 P1 C30 106.25(14) . . ?
O4 P2 O3 115.80(12) . . ?
O4 P2 C42 114.09(15) . . ?
O3 P2 C42 105.02(13) . . ?
O4 P2 C48 108.05(14) . . ?
O3 P2 C48 108.01(13) . . ?
C42 P2 C48 105.24(14) . . ?
P1 O1 Al1 147.36(14) . . ?
P2 O3 Al1 150.06(14) . . ?
C7 N1 C6 119.9(2) . . ?
C7 N1 Al1 115.8(2) . . ?
C6 N1 Al1 124.20(19) . . ?
C9 N2 C10 118.0(2) . . ?
C9 N2 Al1 113.9(2) . . ?
C10 N2 Al1 127.51(19) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 C16 118.7(3) . . ?
C6 C1 C16 122.8(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 C19 120.3(3) . . ?
C6 C5 C19 121.7(3) . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 N1 120.9(2) . . ?
C5 C6 N1 118.1(3) . . ?
N1 C7 C8 122.2(3) . . ?
N1 C7 C22 119.8(3) . . ?
C8 C7 C22 118.0(3) . . ?
C9 C8 C7 128.5(3) . . ?
C9 C8 H8 115.7 . . ?
C7 C8 H8 115.7 . . ?
N2 C9 C8 122.1(3) . . ?
N2 C9 C23 119.3(3) . . ?
C8 C9 C23 118.6(3) . . ?
C15 C10 C11 121.4(3) . . ?
C15 C10 N2 119.7(3) . . ?
C11 C10 N2 118.9(3) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C24 118.5(3) . . ?
C10 C11 C24 123.6(3) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 117.8(3) . . ?
C14 C15 C27 119.0(3) . . ?
C10 C15 C27 123.2(3) . . ?
C1 C16 C17 112.2(3) . . ?
C1 C16 C18 109.4(3) . . ?
C17 C16 C18 109.6(3) . . ?
C1 C16 H16 108.5 . . ?
C17 C16 H16 108.5 . . ?
C18 C16 H16 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 C20 112.6(3) . . ?
C5 C19 C21 110.7(3) . . ?
C20 C19 C21 111.0(3) . . ?
C5 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C24 C25 111.8(3) . . ?
C11 C24 C26 111.5(3) . . ?
C25 C24 C26 109.7(3) . . ?
C11 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C27 C29 111.8(3) . . ?
C15 C27 C28 111.9(3) . . ?
C29 C27 C28 110.1(3) . . ?
C15 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.9(3) . . ?
C35 C30 P1 120.8(2) . . ?
C31 C30 P1 120.1(2) . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C37 C36 C41 118.4(3) . . ?
C37 C36 P1 122.8(3) . . ?
C41 C36 P1 118.8(3) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C36 120.9(4) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C43 C42 C47 119.4(3) . . ?
C43 C42 P2 122.9(2) . . ?
C47 C42 P2 117.7(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.1(4) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C49 C48 C53 118.0(3) . . ?
C49 C48 P2 123.2(3) . . ?
C53 C48 P2 118.6(2) . . ?
C48 C49 C50 121.1(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 120.5(3) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C55 C54 C56 121.1(5) . 3_566 ?
C55 C54 H54 119.5 . . ?
C56 C54 H54 119.5 3_566 . ?
C54 C55 C56 118.0(5) . . ?
C54 C55 H55 121.0 . . ?
C56 C55 H55 121.0 . . ?
C55 C56 C54 120.9(5) . 3_566 ?
C55 C56 C57 120.3(6) . . ?
C54 C56 C57 118.7(6) 3_566 . ?
C55 C56 H56 119.6 . . ?
C54 C56 H56 119.5 3_566 . ?
C57 C56 H56 3.1 . . ?
C56 C57 H56 5.7 . . ?
C56 C57 H57A 109.5 . . ?
H56 C57 H57A 108.0 . . ?
C56 C57 H57B 109.5 . . ?
H56 C57 H57B 105.3 . . ?
C56 C57 H57C 109.5 . . ?
H56 C57 H57C 115.0 . . ?

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 P1 O1 Al1 21.2(3) . . . . ?
C36 P1 O1 Al1 -102.9(3) . . . . ?
C30 P1 O1 Al1 145.4(3) . . . . ?
O3 Al1 O1 P1 -9.9(3) . . . . ?
N2 Al1 O1 P1 114.3(3) . . . . ?
N1 Al1 O1 P1 -134.7(3) . . . . ?
O4 P2 O3 Al1 6.7(4) . . . . ?
C42 P2 O3 Al1 133.5(3) . . . . ?
C48 P2 O3 Al1 -114.6(3) . . . . ?
O1 Al1 O3 P2 -145.3(3) . . . . ?
N2 Al1 O3 P2 86.8(3) . . . . ?
N1 Al1 O3 P2 -20.9(3) . . . . ?
O1 Al1 N1 C7 -159.13(19) . . . . ?
O3 Al1 N1 C7 74.4(2) . . . . ?
N2 Al1 N1 C7 -38.5(2) . . . . ?
O1 Al1 N1 C6 24.3(2) . . . . ?
O3 Al1 N1 C6 -102.1(2) . . . . ?
N2 Al1 N1 C6 144.9(2) . . . . ?
O1 Al1 N2 C9 160.52(19) . . . . ?
O3 Al1 N2 C9 -72.1(2) . . . . ?
N1 Al1 N2 C9 43.2(2) . . . . ?
O1 Al1 N2 C10 -28.0(3) . . . . ?
O3 Al1 N2 C10 99.3(2) . . . . ?
N1 Al1 N2 C10 -145.3(2) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C16 C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C19 179.0(3) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C16 C1 C6 C5 176.8(3) . . . . ?
C2 C1 C6 N1 -178.8(3) . . . . ?
C16 C1 C6 N1 -1.6(4) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C19 C5 C6 C1 -178.8(3) . . . . ?
C4 C5 C6 N1 179.5(3) . . . . ?
C19 C5 C6 N1 -0.3(4) . . . . ?
C7 N1 C6 C1 -85.3(3) . . . . ?
Al1 N1 C6 C1 91.1(3) . . . . ?
C7 N1 C6 C5 96.2(3) . . . . ?
Al1 N1 C6 C5 -87.4(3) . . . . ?
C6 N1 C7 C8 -168.9(3) . . . . ?
Al1 N1 C7 C8 14.4(4) . . . . ?
C6 N1 C7 C22 9.8(4) . . . . ?
Al1 N1 C7 C22 -166.9(2) . . . . ?
N1 C7 C8 C9 16.1(5) . . . . ?
C22 C7 C8 C9 -162.6(3) . . . . ?
C10 N2 C9 C8 162.9(3) . . . . ?
Al1 N2 C9 C8 -24.7(3) . . . . ?
C10 N2 C9 C23 -18.3(4) . . . . ?
Al1 N2 C9 C23 154.0(2) . . . . ?
C7 C8 C9 N2 -9.9(5) . . . . ?
C7 C8 C9 C23 171.4(3) . . . . ?
C9 N2 C10 C15 99.3(3) . . . . ?
Al1 N2 C10 C15 -71.9(4) . . . . ?
C9 N2 C10 C11 -80.1(4) . . . . ?
Al1 N2 C10 C11 108.7(3) . . . . ?
C15 C10 C11 C12 0.4(5) . . . . ?
N2 C10 C11 C12 179.9(3) . . . . ?
C15 C10 C11 C24 -178.8(3) . . . . ?
N2 C10 C11 C24 0.6(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C24 C11 C12 C13 179.9(3) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C13 C14 C15 C10 2.4(5) . . . . ?
C13 C14 C15 C27 -177.4(3) . . . . ?
C11 C10 C15 C14 -1.8(5) . . . . ?
N2 C10 C15 C14 178.7(3) . . . . ?
C11 C10 C15 C27 177.9(3) . . . . ?
N2 C10 C15 C27 -1.5(4) . . . . ?
C2 C1 C16 C17 -52.4(4) . . . . ?
C6 C1 C16 C17 130.4(3) . . . . ?
C2 C1 C16 C18 69.5(4) . . . . ?
C6 C1 C16 C18 -107.6(3) . . . . ?
C4 C5 C19 C20 -31.7(4) . . . . ?
C6 C5 C19 C20 148.2(3) . . . . ?
C4 C5 C19 C21 93.3(4) . . . . ?
C6 C5 C19 C21 -86.9(3) . . . . ?
C12 C11 C24 C25 46.8(4) . . . . ?
C10 C11 C24 C25 -133.9(3) . . . . ?
C12 C11 C24 C26 -76.4(4) . . . . ?
C10 C11 C24 C26 102.9(4) . . . . ?
C14 C15 C27 C29 51.9(4) . . . . ?
C10 C15 C27 C29 -127.9(3) . . . . ?
C14 C15 C27 C28 -72.3(4) . . . . ?
C10 C15 C27 C28 108.0(3) . . . . ?
O2 P1 C30 C35 83.7(3) . . . . ?
O1 P1 C30 C35 -42.6(3) . . . . ?
C36 P1 C30 C35 -153.4(2) . . . . ?
O2 P1 C30 C31 -91.8(3) . . . . ?
O1 P1 C30 C31 141.9(2) . . . . ?
C36 P1 C30 C31 31.1(3) . . . . ?
C35 C30 C31 C32 0.4(4) . . . . ?
P1 C30 C31 C32 176.0(2) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C33 C34 C35 C30 0.4(5) . . . . ?
C31 C30 C35 C34 -1.0(4) . . . . ?
P1 C30 C35 C34 -176.6(2) . . . . ?
O2 P1 C36 C37 -162.9(3) . . . . ?
O1 P1 C36 C37 -36.5(3) . . . . ?
C30 P1 C36 C37 74.0(3) . . . . ?
O2 P1 C36 C41 19.0(3) . . . . ?
O1 P1 C36 C41 145.4(2) . . . . ?
C30 P1 C36 C41 -104.0(3) . . . . ?
C41 C36 C37 C38 0.3(5) . . . . ?
P1 C36 C37 C38 -177.7(3) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C39 C40 C41 C36 0.0(5) . . . . ?
C37 C36 C41 C40 -0.5(5) . . . . ?
P1 C36 C41 C40 177.6(3) . . . . ?
O4 P2 C42 C43 143.0(3) . . . . ?
O3 P2 C42 C43 15.2(3) . . . . ?
C48 P2 C42 C43 -98.7(3) . . . . ?
O4 P2 C42 C47 -37.2(3) . . . . ?
O3 P2 C42 C47 -165.1(3) . . . . ?
C48 P2 C42 C47 81.0(3) . . . . ?
C47 C42 C43 C44 -0.7(5) . . . . ?
P2 C42 C43 C44 179.1(2) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C45 C46 C47 C42 -0.6(6) . . . . ?
C43 C42 C47 C46 1.2(5) . . . . ?
P2 C42 C47 C46 -178.6(3) . . . . ?
O4 P2 C48 C49 131.5(3) . . . . ?
O3 P2 C48 C49 -102.5(3) . . . . ?
C42 P2 C48 C49 9.3(3) . . . . ?
O4 P2 C48 C53 -42.1(3) . . . . ?
O3 P2 C48 C53 83.8(3) . . . . ?
C42 P2 C48 C53 -164.4(3) . . . . ?
C53 C48 C49 C50 0.6(5) . . . . ?
P2 C48 C49 C50 -173.1(3) . . . . ?
C48 C49 C50 C51 -1.5(6) . . . . ?
C49 C50 C51 C52 1.0(6) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C51 C52 C53 C48 -1.1(6) . . . . ?
C49 C48 C53 C52 0.7(5) . . . . ?
P2 C48 C53 C52 174.7(3) . . . . ?
C56 C54 C55 C56 0.7(7) 3_566 . . . ?
C54 C55 C56 C54 -0.7(7) . . . 3_566 ?
C54 C55 C56 C57 -177.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.069


data_5
_database_code_depnum_ccdc_archive 'CCDC 895836'
#TrackingRef '- Crystal structure data.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 Al N2 O2'
_chemical_formula_weight         595.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmca

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

_cell_length_a                   17.191(4)
_cell_length_b                   19.749(5)
_cell_length_c                   21.205(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7199(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7952
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            24253
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3460
_reflns_number_gt                2803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0250P)^2^+25.0000P] 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_extinction_coef       ?
_refine_ls_number_reflns         3460
_refine_ls_number_parameters     226
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.5000 0.19783(5) 0.65431(5) 0.0239(2) Uani 1 2 d S . .
O1 O 0.5000 0.23767(12) 0.72876(11) 0.0293(6) Uani 1 2 d S . .
O2 O 0.5000 0.11506(13) 0.68482(12) 0.0379(7) Uani 1 2 d S . .
N1 N 0.41788(11) 0.21811(10) 0.60037(9) 0.0255(5) Uani 1 1 d . . .
C1 C 0.31987(15) 0.29497(14) 0.64499(12) 0.0346(6) Uani 1 1 d . . .
C2 C 0.24566(17) 0.30444(16) 0.66986(13) 0.0445(7) Uani 1 1 d . . .
H2 H 0.2294 0.3488 0.6812 0.053 Uiso 1 1 calc R . .
C3 C 0.19548(16) 0.25119(18) 0.67835(14) 0.0498(8) Uani 1 1 d . . .
H3 H 0.1452 0.2590 0.6954 0.060 Uiso 1 1 calc R . .
C4 C 0.21762(16) 0.18654(17) 0.66239(13) 0.0453(8) Uani 1 1 d . . .
H4 H 0.1826 0.1501 0.6692 0.054 Uiso 1 1 calc R . .
C5 C 0.29108(16) 0.17335(15) 0.63617(12) 0.0366(7) Uani 1 1 d . . .
C6 C 0.34084(14) 0.22879(13) 0.62747(11) 0.0291(6) Uani 1 1 d . . .
C7 C 0.42719(15) 0.22381(13) 0.53757(11) 0.0299(6) Uani 1 1 d . . .
C8 C 0.5000 0.2228(2) 0.50890(17) 0.0319(8) Uani 1 2 d S . .
H8 H 0.5000 0.2213 0.4641 0.038 Uiso 1 2 calc SR . .
C9 C 0.37504(18) 0.35468(14) 0.63891(15) 0.0454(8) Uani 1 1 d . . .
H9 H 0.4273 0.3362 0.6274 0.054 Uiso 1 1 calc R . .
C10 C 0.3840(2) 0.3925(2) 0.70011(17) 0.0733(11) Uani 1 1 d . . .
H10A H 0.3337 0.4118 0.7125 0.088 Uiso 1 1 calc R . .
H10B H 0.4220 0.4291 0.6947 0.088 Uiso 1 1 calc R . .
H10C H 0.4022 0.3614 0.7329 0.088 Uiso 1 1 calc R . .
C11 C 0.3507(4) 0.4026(2) 0.5871(2) 0.114(2) Uani 1 1 d . . .
H11A H 0.3510 0.3786 0.5466 0.137 Uiso 1 1 calc R . .
H11B H 0.3871 0.4407 0.5853 0.137 Uiso 1 1 calc R . .
H11C H 0.2982 0.4195 0.5957 0.137 Uiso 1 1 calc R . .
C12 C 0.31356(18) 0.10147(15) 0.61842(13) 0.0442(8) Uani 1 1 d . . .
H12 H 0.3679 0.1024 0.6016 0.053 Uiso 1 1 calc R . .
C13 C 0.3122(2) 0.05432(17) 0.67581(15) 0.0598(10) Uani 1 1 d . . .
H13A H 0.3453 0.0731 0.7091 0.072 Uiso 1 1 calc R . .
H13B H 0.3317 0.0096 0.6636 0.072 Uiso 1 1 calc R . .
H13C H 0.2588 0.0501 0.6914 0.072 Uiso 1 1 calc R . .
C14 C 0.2602(2) 0.07388(19) 0.56650(16) 0.0748(12) Uani 1 1 d . . .
H14A H 0.2064 0.0729 0.5818 0.090 Uiso 1 1 calc R . .
H14B H 0.2765 0.0279 0.5552 0.090 Uiso 1 1 calc R . .
H14C H 0.2636 0.1032 0.5293 0.090 Uiso 1 1 calc R . .
C15 C 0.35736(15) 0.23318(17) 0.49553(13) 0.0461(8) Uani 1 1 d . . .
H15A H 0.3261 0.1917 0.4956 0.055 Uiso 1 1 calc R . .
H15B H 0.3747 0.2430 0.4525 0.055 Uiso 1 1 calc R . .
H15C H 0.3259 0.2710 0.5112 0.055 Uiso 1 1 calc R . .
C16 C 0.5000 0.18686(19) 0.77343(16) 0.0295(8) Uani 1 2 d S . .
C17 C 0.5000 0.1980(2) 0.83759(17) 0.0345(9) Uani 1 2 d S . .
H17 H 0.5000 0.2429 0.8538 0.041 Uiso 1 2 calc SR . .
C18 C 0.5000 0.1427(2) 0.87850(19) 0.0442(11) Uani 1 2 d S . .
H18 H 0.5000 0.1498 0.9228 0.053 Uiso 1 2 calc SR . .
C19 C 0.5000 0.0778(3) 0.8547(2) 0.0610(14) Uani 1 2 d S . .
H19 H 0.5000 0.0403 0.8828 0.073 Uiso 1 2 calc SR . .
C20 C 0.5000 0.0667(2) 0.7903(2) 0.0573(13) Uani 1 2 d S . .
H20 H 0.5000 0.0218 0.7743 0.069 Uiso 1 2 calc SR . .
C21 C 0.5000 0.12090(19) 0.74916(18) 0.0369(9) Uani 1 2 d S . .
C22 C 0.51975(17) 0.0154(3) 0.4714(2) 0.074(3) Uani 0.50 1 d PD . .
H22A H 0.5608 0.0473 0.4852 0.089 Uiso 0.50 1 calc PR . .
H22B H 0.5446 -0.0207 0.4460 0.089 Uiso 0.50 1 calc PR . .
C24 C 0.5000 0.0818(3) 0.37339(19) 0.136(4) Uani 1 2 d SD . .
H24A H 0.5406 0.1137 0.3865 0.163 Uiso 0.50 1 calc PR . .
H24B H 0.4615 0.1056 0.3475 0.163 Uiso 0.50 1 calc PR . .
H24C H 0.5234 0.0451 0.3488 0.163 Uiso 0.50 1 calc PR . .
C23 C 0.4603(2) 0.0525(4) 0.4316(2) 0.097(3) Uani 0.50 1 d PD . .
H23A H 0.4364 0.0895 0.4565 0.117 Uiso 0.50 1 calc PR . .
H23B H 0.4186 0.0209 0.4186 0.117 Uiso 0.50 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 0.0231(5) 0.0265(5) 0.0220(5) 0.0013(4) 0.000 0.000
O1 0.0354(14) 0.0257(13) 0.0268(13) 0.0016(10) 0.000 0.000
O2 0.0574(18) 0.0259(14) 0.0305(15) 0.0004(11) 0.000 0.000
N1 0.0194(10) 0.0320(11) 0.0250(11) 0.0004(9) 0.0019(8) -0.0022(9)
C1 0.0264(13) 0.0430(16) 0.0343(15) -0.0006(12) -0.0023(11) 0.0041(12)
C2 0.0284(14) 0.0602(19) 0.0450(17) -0.0119(15) -0.0017(13) 0.0114(14)
C3 0.0221(14) 0.083(2) 0.0443(18) -0.0187(17) 0.0025(12) -0.0018(15)
C4 0.0279(14) 0.071(2) 0.0368(16) -0.0110(15) 0.0034(12) -0.0204(14)
C5 0.0295(14) 0.0536(18) 0.0268(14) -0.0083(12) 0.0015(11) -0.0103(13)
C6 0.0203(12) 0.0442(15) 0.0228(13) -0.0007(11) -0.0005(10) -0.0019(11)
C7 0.0273(14) 0.0390(15) 0.0234(13) 0.0025(11) -0.0025(10) 0.0000(11)
C8 0.0282(19) 0.048(2) 0.0194(18) 0.0029(16) 0.000 0.000
C9 0.0394(17) 0.0368(16) 0.060(2) 0.0058(14) 0.0053(14) 0.0071(13)
C10 0.075(3) 0.069(3) 0.075(3) -0.010(2) -0.002(2) -0.031(2)
C11 0.172(6) 0.071(3) 0.099(3) 0.038(3) -0.039(4) -0.035(3)
C12 0.0453(18) 0.0479(18) 0.0394(16) -0.0117(14) 0.0106(14) -0.0200(14)
C13 0.071(2) 0.052(2) 0.056(2) -0.0045(16) 0.0110(18) -0.0215(18)
C14 0.091(3) 0.078(3) 0.056(2) -0.028(2) -0.003(2) -0.032(2)
C15 0.0285(15) 0.079(2) 0.0308(15) 0.0054(15) -0.0036(12) 0.0018(15)
C16 0.0259(18) 0.034(2) 0.028(2) 0.0045(16) 0.000 0.000
C17 0.0293(19) 0.044(2) 0.030(2) -0.0003(18) 0.000 0.000
C18 0.048(3) 0.056(3) 0.029(2) 0.007(2) 0.000 0.000
C19 0.085(4) 0.055(3) 0.043(3) 0.022(2) 0.000 0.000
C20 0.095(4) 0.032(2) 0.045(3) 0.008(2) 0.000 0.000
C21 0.044(2) 0.037(2) 0.029(2) 0.0014(18) 0.000 0.000
C22 0.065(8) 0.069(5) 0.089(5) 0.000(4) -0.006(4) 0.004(4)
C24 0.239(11) 0.087(5) 0.081(5) -0.005(4) 0.000 0.000
C23 0.126(9) 0.076(6) 0.089(6) -0.001(5) -0.033(6) -0.016(5)

_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 1.758(3) . ?
Al1 O1 1.764(3) . ?
Al1 N1 1.861(2) 12_655 ?
Al1 N1 1.861(2) . ?
O1 C16 1.380(4) . ?
O2 C21 1.369(5) . ?
N1 C7 1.346(3) . ?
N1 C6 1.459(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.406(4) . ?
C1 C9 1.519(4) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 C12 1.519(4) . ?
C7 C8 1.392(3) . ?
C7 C15 1.507(3) . ?
C8 C7 1.392(3) 12_655 ?
C8 H8 0.9500 . ?
C9 C10 1.506(4) . ?
C9 C11 1.509(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(4) . ?
C12 C14 1.533(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.378(5) . ?
C16 C21 1.401(5) . ?
C17 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.514(3) . ?
C22 C22 1.519(3) 9_656 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C23 1.524(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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 O1 94.90(12) . . ?
O2 Al1 N1 115.24(8) . 12_655 ?
O1 Al1 N1 117.02(8) . 12_655 ?
O2 Al1 N1 115.24(8) . . ?
O1 Al1 N1 117.02(8) . . ?
N1 Al1 N1 98.70(13) 12_655 . ?
C16 O1 Al1 106.9(2) . . ?
C21 O2 Al1 106.8(2) . . ?
C7 N1 C6 119.0(2) . . ?
C7 N1 Al1 122.42(17) . . ?
C6 N1 Al1 118.53(15) . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 C9 120.0(3) . . ?
C6 C1 C9 122.6(2) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 C12 122.8(2) . . ?
C4 C5 C12 120.0(3) . . ?
C5 C6 C1 122.3(2) . . ?
C5 C6 N1 119.5(2) . . ?
C1 C6 N1 118.1(2) . . ?
N1 C7 C8 122.5(2) . . ?
N1 C7 C15 120.1(2) . . ?
C8 C7 C15 117.4(2) . . ?
C7 C8 C7 128.2(3) 12_655 . ?
C7 C8 H8 115.9 12_655 . ?
C7 C8 H8 115.9 . . ?
C10 C9 C11 110.2(3) . . ?
C10 C9 C1 112.1(3) . . ?
C11 C9 C1 112.1(3) . . ?
C10 C9 H9 107.4 . . ?
C11 C9 H9 107.4 . . ?
C1 C9 H9 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C13 111.6(2) . . ?
C5 C12 C14 111.0(3) . . ?
C13 C12 C14 110.2(3) . . ?
C5 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 O1 124.1(3) . . ?
C17 C16 C21 120.8(3) . . ?
O1 C16 C21 115.1(3) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O2 C21 C20 124.3(4) . . ?
O2 C21 C16 116.4(3) . . ?
C20 C21 C16 119.3(4) . . ?
C23 C22 C22 109.8(2) . 9_656 ?
C23 C22 H22A 109.7 . . ?
C22 C22 H22A 109.7 9_656 . ?
C23 C22 H22B 109.7 . . ?
C22 C22 H22B 109.7 9_656 . ?
H22A C22 H22B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 C24 109.4(2) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?

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 O1 C16 0.0 . . . . ?
N1 Al1 O1 C16 -121.61(9) 12_655 . . . ?
N1 Al1 O1 C16 121.61(9) . . . . ?
O1 Al1 O2 C21 0.0 . . . . ?
N1 Al1 O2 C21 122.99(8) 12_655 . . . ?
N1 Al1 O2 C21 -122.99(8) . . . . ?
O2 Al1 N1 C7 -106.2(2) . . . . ?
O1 Al1 N1 C7 143.5(2) . . . . ?
N1 Al1 N1 C7 17.1(3) 12_655 . . . ?
O2 Al1 N1 C6 74.4(2) . . . . ?
O1 Al1 N1 C6 -35.9(2) . . . . ?
N1 Al1 N1 C6 -162.34(13) 12_655 . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C9 C1 C2 C3 -177.4(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C12 -179.4(3) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C12 C5 C6 C1 -179.0(2) . . . . ?
C4 C5 C6 N1 -179.9(2) . . . . ?
C12 C5 C6 N1 -0.1(4) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C9 C1 C6 C5 176.7(2) . . . . ?
C2 C1 C6 N1 179.0(2) . . . . ?
C9 C1 C6 N1 -2.2(4) . . . . ?
C7 N1 C6 C5 92.2(3) . . . . ?
Al1 N1 C6 C5 -88.4(2) . . . . ?
C7 N1 C6 C1 -88.9(3) . . . . ?
Al1 N1 C6 C1 90.5(2) . . . . ?
C6 N1 C7 C8 171.8(3) . . . . ?
Al1 N1 C7 C8 -7.7(4) . . . . ?
C6 N1 C7 C15 -6.9(4) . . . . ?
Al1 N1 C7 C15 173.7(2) . . . . ?
N1 C7 C8 C7 -7.9(6) . . . 12_655 ?
C15 C7 C8 C7 170.8(3) . . . 12_655 ?
C2 C1 C9 C10 52.6(4) . . . . ?
C6 C1 C9 C10 -126.2(3) . . . . ?
C2 C1 C9 C11 -71.9(4) . . . . ?
C6 C1 C9 C11 109.4(4) . . . . ?
C6 C5 C12 C13 119.9(3) . . . . ?
C4 C5 C12 C13 -60.3(4) . . . . ?
C6 C5 C12 C14 -116.8(3) . . . . ?
C4 C5 C12 C14 63.0(4) . . . . ?
Al1 O1 C16 C17 180.000(1) . . . . ?
Al1 O1 C16 C21 0.000(1) . . . . ?
O1 C16 C17 C18 180.000(1) . . . . ?
C21 C16 C17 C18 0.000(2) . . . . ?
C16 C17 C18 C19 0.000(2) . . . . ?
C17 C18 C19 C20 0.000(2) . . . . ?
C18 C19 C20 C21 0.000(2) . . . . ?
Al1 O2 C21 C20 180.000(1) . . . . ?
Al1 O2 C21 C16 0.0 . . . . ?
C19 C20 C21 O2 180.000(1) . . . . ?
C19 C20 C21 C16 0.000(2) . . . . ?
C17 C16 C21 O2 180.000(1) . . . . ?
O1 C16 C21 O2 0.000(1) . . . . ?
C17 C16 C21 C20 0.000(2) . . . . ?
O1 C16 C21 C20 180.000(1) . . . . ?
C22 C22 C23 C24 -178.6(8) 9_656 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.044



#------------------------------------------------------------------------------
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