# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_contact_author_name        'Dr. Tristram Chivers'
_publ_contact_author_address     
;
Department of Chemistry
University of Calgary
2500 University Drive NW
Calgary
Alberta
T2N 1N4
CANADA
;
_publ_contact_author_email       chivers@ucalgary.ca

_publ_section_title              
;
Formation of a Chiral NPPN Ligand via Metallation
of Acyclic NPNCN Systems
;
loop_
_publ_author_name
'Tristram Chivers'
'May C. Copsey'
'Masood Parvez'

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 247957'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H63 Li N2 O P2'
_chemical_formula_weight         704.84

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.712(2)
_cell_length_b                   19.656(3)
_cell_length_c                   18.528(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.821(10)
_cell_angle_gamma                90.00
_cell_volume                     4225.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18972
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9674
_reflns_number_gt                6669
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_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^)+(0.0755P)^2^+1.1120P] 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         9674
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.005
_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
P1 P 0.18910(4) 0.27522(2) 0.14560(2) 0.02777(13) Uani 1 1 d . . .
P2 P 0.33838(4) 0.33103(2) 0.20763(2) 0.02537(12) Uani 1 1 d . . .
O1 O 0.24430(16) 0.16357(8) 0.37603(8) 0.0619(5) Uani 1 1 d . . .
N1 N 0.20184(13) 0.20373(7) 0.19292(8) 0.0296(3) Uani 1 1 d . . .
N2 N 0.36558(13) 0.29845(7) 0.28764(7) 0.0279(3) Uani 1 1 d . . .
C1 C 0.08092(16) 0.33044(9) 0.18144(11) 0.0339(4) Uani 1 1 d . . .
C2 C 0.05405(18) 0.32769(11) 0.25203(12) 0.0435(5) Uani 1 1 d . . .
H2 H 0.0873 0.2933 0.2843 0.052 Uiso 1 1 calc R . .
C3 C -0.0211(2) 0.37476(14) 0.27611(14) 0.0582(6) Uani 1 1 d . . .
H3 H -0.0379 0.3727 0.3248 0.070 Uiso 1 1 calc R . .
C4 C -0.0713(2) 0.42420(14) 0.22963(17) 0.0643(7) Uani 1 1 d . . .
H4 H -0.1209 0.4570 0.2466 0.077 Uiso 1 1 calc R . .
C5 C -0.0498(2) 0.42609(12) 0.15899(16) 0.0587(6) Uani 1 1 d . . .
H5 H -0.0865 0.4593 0.1266 0.070 Uiso 1 1 calc R . .
C6 C 0.02564(18) 0.37949(11) 0.13438(13) 0.0444(5) Uani 1 1 d . . .
H6 H 0.0397 0.3810 0.0851 0.053 Uiso 1 1 calc R . .
C7 C 0.45588(16) 0.32442(9) 0.15289(9) 0.0297(4) Uani 1 1 d . . .
C8 C 0.46130(18) 0.27030(10) 0.10483(10) 0.0381(4) Uani 1 1 d . . .
H8 H 0.4010 0.2376 0.0989 0.046 Uiso 1 1 calc R . .
C9 C 0.5531(2) 0.26340(12) 0.06575(12) 0.0524(6) Uani 1 1 d . . .
H9 H 0.5556 0.2262 0.0333 0.063 Uiso 1 1 calc R . .
C10 C 0.6408(2) 0.31054(14) 0.07395(14) 0.0607(7) Uani 1 1 d . . .
H10 H 0.7039 0.3059 0.0471 0.073 Uiso 1 1 calc R . .
C11 C 0.6373(2) 0.36479(14) 0.12136(13) 0.0569(6) Uani 1 1 d . . .
H11 H 0.6976 0.3975 0.1267 0.068 Uiso 1 1 calc R . .
C12 C 0.54577(17) 0.37132(11) 0.16084(11) 0.0430(5) Uani 1 1 d . . .
H12 H 0.5442 0.4083 0.1938 0.052 Uiso 1 1 calc R . .
C13 C 0.30759(17) 0.42196(9) 0.20735(10) 0.0320(4) Uani 1 1 d . . .
H13A H 0.2371 0.4293 0.2304 0.038 Uiso 1 1 calc R . .
H13B H 0.3719 0.4453 0.2378 0.038 Uiso 1 1 calc R . .
C14 C 0.29038(18) 0.45526(10) 0.13158(10) 0.0378(4) Uani 1 1 d . . .
H14A H 0.3666 0.4628 0.1155 0.045 Uiso 1 1 calc R . .
H14B H 0.2463 0.4239 0.0964 0.045 Uiso 1 1 calc R . .
C15 C 0.2270(2) 0.52259(11) 0.13077(13) 0.0499(5) Uani 1 1 d . . .
H15A H 0.1522 0.5154 0.1488 0.060 Uiso 1 1 calc R . .
H15B H 0.2727 0.5546 0.1644 0.060 Uiso 1 1 calc R . .
C16 C 0.2059(3) 0.55397(14) 0.05536(16) 0.0789(9) Uani 1 1 d . . .
H16A H 0.1653 0.5973 0.0577 0.118 Uiso 1 1 calc R . .
H16B H 0.1589 0.5230 0.0221 0.118 Uiso 1 1 calc R . .
H16C H 0.2798 0.5619 0.0376 0.118 Uiso 1 1 calc R . .
C17 C 0.17710(17) 0.14152(9) 0.15512(9) 0.0322(4) Uani 1 1 d . . .
C18 C 0.06566(18) 0.12631(10) 0.11706(10) 0.0383(5) Uani 1 1 d . . .
C19 C 0.0465(2) 0.06274(11) 0.08417(11) 0.0482(6) Uani 1 1 d . . .
H19 H -0.0274 0.0529 0.0583 0.058 Uiso 1 1 calc R . .
C20 C 0.1309(2) 0.01387(11) 0.08793(11) 0.0509(6) Uani 1 1 d . . .
H20 H 0.1155 -0.0290 0.0649 0.061 Uiso 1 1 calc R . .
C21 C 0.2376(2) 0.02759(10) 0.12520(11) 0.0465(5) Uani 1 1 d . . .
H21 H 0.2956 -0.0065 0.1283 0.056 Uiso 1 1 calc R . .
C22 C 0.26322(18) 0.09051(9) 0.15876(9) 0.0358(4) Uani 1 1 d . . .
C23 C -0.03361(18) 0.17674(12) 0.11166(12) 0.0472(5) Uani 1 1 d . . .
H23 H -0.0093 0.2151 0.1458 0.057 Uiso 1 1 calc R . .
C24 C -0.0595(2) 0.20695(15) 0.03472(15) 0.0681(7) Uani 1 1 d . . .
H24A H -0.1235 0.2393 0.0330 0.102 Uiso 1 1 calc R . .
H24B H -0.0805 0.1703 -0.0005 0.102 Uiso 1 1 calc R . .
H24C H 0.0091 0.2305 0.0225 0.102 Uiso 1 1 calc R . .
C25 C -0.1440(2) 0.14606(16) 0.13439(18) 0.0775(9) Uani 1 1 d . . .
H25A H -0.2048 0.1807 0.1300 0.116 Uiso 1 1 calc R . .
H25B H -0.1287 0.1304 0.1850 0.116 Uiso 1 1 calc R . .
H25C H -0.1691 0.1075 0.1026 0.116 Uiso 1 1 calc R . .
C26 C 0.3830(2) 0.10005(10) 0.19978(10) 0.0419(5) Uani 1 1 d . . .
H26 H 0.3889 0.1477 0.2189 0.050 Uiso 1 1 calc R . .
C27 C 0.4015(3) 0.05147(14) 0.26500(13) 0.0727(8) Uani 1 1 d . . .
H27A H 0.4791 0.0580 0.2913 0.109 Uiso 1 1 calc R . .
H27B H 0.3928 0.0044 0.2477 0.109 Uiso 1 1 calc R . .
H27C H 0.3443 0.0610 0.2977 0.109 Uiso 1 1 calc R . .
C28 C 0.4787(2) 0.08965(13) 0.15168(14) 0.0607(7) Uani 1 1 d . . .
H28A H 0.5540 0.0965 0.1809 0.091 Uiso 1 1 calc R . .
H28B H 0.4688 0.1225 0.1115 0.091 Uiso 1 1 calc R . .
H28C H 0.4741 0.0433 0.1319 0.091 Uiso 1 1 calc R . .
C29 C 0.44314(16) 0.33106(9) 0.34375(9) 0.0292(4) Uani 1 1 d . . .
C30 C 0.39908(18) 0.37706(9) 0.39198(9) 0.0339(4) Uani 1 1 d . . .
C31 C 0.4755(2) 0.40736(10) 0.44688(10) 0.0454(5) Uani 1 1 d . . .
H31 H 0.4464 0.4385 0.4792 0.054 Uiso 1 1 calc R . .
C32 C 0.5905(2) 0.39372(12) 0.45562(11) 0.0533(6) Uani 1 1 d . . .
H32 H 0.6410 0.4160 0.4927 0.064 Uiso 1 1 calc R . .
C33 C 0.6331(2) 0.34730(12) 0.41023(11) 0.0490(6) Uani 1 1 d . . .
H33 H 0.7131 0.3370 0.4174 0.059 Uiso 1 1 calc R . .
C34 C 0.56156(17) 0.31505(10) 0.35408(10) 0.0368(4) Uani 1 1 d . . .
C35 C 0.27146(19) 0.39111(10) 0.38758(10) 0.0397(5) Uani 1 1 d . . .
H35 H 0.2341 0.3748 0.3389 0.048 Uiso 1 1 calc R . .
C36 C 0.2195(2) 0.35023(13) 0.44561(13) 0.0594(6) Uani 1 1 d . . .
H36A H 0.1368 0.3598 0.4419 0.089 Uiso 1 1 calc R . .
H36B H 0.2573 0.3632 0.4941 0.089 Uiso 1 1 calc R . .
H36C H 0.2311 0.3015 0.4379 0.089 Uiso 1 1 calc R . .
C37 C 0.2418(2) 0.46690(12) 0.39329(14) 0.0614(7) Uani 1 1 d . . .
H37A H 0.1580 0.4723 0.3898 0.092 Uiso 1 1 calc R . .
H37B H 0.2700 0.4920 0.3535 0.092 Uiso 1 1 calc R . .
H37C H 0.2785 0.4848 0.4401 0.092 Uiso 1 1 calc R . .
C38 C 0.60932(19) 0.25943(13) 0.30986(11) 0.0491(6) Uani 1 1 d . . .
H38 H 0.5599 0.2574 0.2615 0.059 Uiso 1 1 calc R . .
C39 C 0.5992(3) 0.19143(14) 0.34701(15) 0.0801(9) Uani 1 1 d . . .
H39A H 0.6297 0.1555 0.3183 0.120 Uiso 1 1 calc R . .
H39B H 0.5181 0.1822 0.3508 0.120 Uiso 1 1 calc R . .
H39C H 0.6434 0.1927 0.3959 0.120 Uiso 1 1 calc R . .
C40 C 0.7334(2) 0.2721(2) 0.29582(18) 0.0996(13) Uani 1 1 d . . .
H40A H 0.7379 0.3161 0.2715 0.149 Uiso 1 1 calc R . .
H40B H 0.7571 0.2358 0.2647 0.149 Uiso 1 1 calc R . .
H40C H 0.7846 0.2724 0.3423 0.149 Uiso 1 1 calc R . .
C41 C 0.3231(3) 0.16451(14) 0.44396(12) 0.0635(7) Uani 1 1 d . . .
H41A H 0.2788 0.1739 0.4847 0.076 Uiso 1 1 calc R . .
H41B H 0.3790 0.2020 0.4421 0.076 Uiso 1 1 calc R . .
C42 C 0.3878(3) 0.09935(15) 0.45892(13) 0.0764(9) Uani 1 1 d . . .
H42A H 0.4392 0.1031 0.5051 0.115 Uiso 1 1 calc R . .
H42B H 0.4334 0.0902 0.4194 0.115 Uiso 1 1 calc R . .
H42C H 0.3331 0.0621 0.4620 0.115 Uiso 1 1 calc R . .
C43 C 0.1361(5) 0.1284(3) 0.3835(3) 0.161(3) Uani 1 1 d . . .
H43A H 0.1529 0.0792 0.3894 0.193 Uiso 1 1 calc R . .
H43B H 0.1094 0.1444 0.4291 0.193 Uiso 1 1 calc R . .
C44 C 0.0508(4) 0.1358(3) 0.3302(3) 0.168(3) Uani 1 1 d . . .
H44A H -0.0165 0.1104 0.3416 0.253 Uiso 1 1 calc R . .
H44B H 0.0742 0.1183 0.2849 0.253 Uiso 1 1 calc R . .
H44C H 0.0311 0.1841 0.3243 0.253 Uiso 1 1 calc R . .
Li1 Li 0.2778(3) 0.21371(16) 0.29207(16) 0.0389(8) Uani 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
P1 0.0281(2) 0.0262(2) 0.0280(2) -0.00253(17) 0.00014(17) -0.00238(19)
P2 0.0264(2) 0.0237(2) 0.0259(2) -0.00354(16) 0.00312(17) -0.00216(18)
O1 0.0857(13) 0.0546(10) 0.0430(9) 0.0108(7) 0.0001(8) -0.0283(9)
N1 0.0353(9) 0.0241(7) 0.0287(7) -0.0040(6) 0.0017(6) -0.0031(6)
N2 0.0317(8) 0.0255(7) 0.0259(7) -0.0045(6) 0.0023(6) -0.0037(6)
C1 0.0252(9) 0.0304(10) 0.0450(11) -0.0066(8) 0.0013(8) -0.0035(8)
C2 0.0324(11) 0.0483(13) 0.0505(12) -0.0064(10) 0.0078(9) -0.0006(9)
C3 0.0411(13) 0.0706(17) 0.0654(15) -0.0185(13) 0.0164(11) -0.0011(12)
C4 0.0367(13) 0.0572(16) 0.099(2) -0.0203(15) 0.0102(13) 0.0102(11)
C5 0.0404(13) 0.0436(13) 0.0905(19) 0.0003(13) 0.0030(12) 0.0109(10)
C6 0.0334(11) 0.0390(11) 0.0593(13) 0.0013(10) 0.0012(9) 0.0026(9)
C7 0.0303(10) 0.0322(10) 0.0266(9) 0.0008(7) 0.0037(7) 0.0016(8)
C8 0.0423(12) 0.0352(11) 0.0382(10) -0.0034(8) 0.0101(8) 0.0036(9)
C9 0.0592(15) 0.0529(14) 0.0496(13) -0.0051(10) 0.0234(11) 0.0110(12)
C10 0.0471(14) 0.0778(18) 0.0631(15) 0.0062(13) 0.0288(12) 0.0121(13)
C11 0.0358(12) 0.0737(17) 0.0635(15) 0.0020(13) 0.0156(11) -0.0092(11)
C12 0.0357(11) 0.0506(13) 0.0435(11) -0.0072(9) 0.0078(9) -0.0078(9)
C13 0.0347(10) 0.0275(9) 0.0344(9) -0.0040(7) 0.0067(8) -0.0036(8)
C14 0.0438(12) 0.0301(10) 0.0400(10) 0.0011(8) 0.0078(8) -0.0027(8)
C15 0.0577(14) 0.0319(11) 0.0599(14) 0.0064(10) 0.0075(11) 0.0025(10)
C16 0.107(2) 0.0520(16) 0.0758(18) 0.0252(14) 0.0064(17) 0.0189(16)
C17 0.0428(11) 0.0262(9) 0.0278(9) -0.0032(7) 0.0059(8) -0.0079(8)
C18 0.0431(12) 0.0363(11) 0.0356(10) -0.0061(8) 0.0063(8) -0.0133(9)
C19 0.0595(14) 0.0450(13) 0.0402(11) -0.0108(9) 0.0068(10) -0.0223(11)
C20 0.0822(18) 0.0285(11) 0.0426(12) -0.0107(9) 0.0104(11) -0.0169(11)
C21 0.0770(16) 0.0262(10) 0.0363(11) -0.0046(8) 0.0083(10) 0.0005(10)
C22 0.0548(13) 0.0256(9) 0.0265(9) -0.0014(7) 0.0042(8) -0.0010(9)
C23 0.0343(11) 0.0495(13) 0.0572(13) -0.0158(10) 0.0046(9) -0.0120(10)
C24 0.0530(16) 0.0750(19) 0.0714(17) -0.0002(14) -0.0096(13) 0.0102(14)
C25 0.0491(16) 0.081(2) 0.105(2) -0.0205(18) 0.0205(15) -0.0193(15)
C26 0.0579(13) 0.0319(10) 0.0335(10) -0.0034(8) -0.0029(9) 0.0123(9)
C27 0.103(2) 0.0608(17) 0.0474(14) 0.0112(12) -0.0143(14) 0.0170(16)
C28 0.0619(16) 0.0587(15) 0.0614(15) -0.0133(12) 0.0082(12) 0.0128(13)
C29 0.0338(10) 0.0282(9) 0.0249(8) 0.0018(7) 0.0009(7) -0.0076(7)
C30 0.0494(12) 0.0265(9) 0.0254(9) -0.0001(7) 0.0040(8) -0.0063(8)
C31 0.0731(16) 0.0307(10) 0.0292(10) -0.0019(8) -0.0042(9) -0.0092(10)
C32 0.0737(18) 0.0425(12) 0.0365(11) 0.0037(9) -0.0184(11) -0.0228(12)
C33 0.0416(12) 0.0554(14) 0.0447(12) 0.0168(11) -0.0127(9) -0.0165(10)
C34 0.0364(11) 0.0417(11) 0.0309(9) 0.0071(8) -0.0005(8) -0.0068(9)
C35 0.0537(13) 0.0335(10) 0.0345(10) -0.0069(8) 0.0154(9) -0.0004(9)
C36 0.0727(17) 0.0584(15) 0.0521(14) -0.0015(11) 0.0262(12) -0.0098(13)
C37 0.0762(18) 0.0424(13) 0.0696(16) -0.0101(11) 0.0248(13) 0.0087(12)
C38 0.0367(12) 0.0703(16) 0.0394(11) 0.0045(10) 0.0024(9) 0.0156(11)
C39 0.116(3) 0.0612(17) 0.0617(16) 0.0003(14) 0.0076(16) 0.0400(18)
C40 0.0390(16) 0.180(4) 0.081(2) -0.005(2) 0.0118(14) 0.0207(19)
C41 0.089(2) 0.0686(17) 0.0322(11) 0.0044(11) 0.0046(11) -0.0099(15)
C42 0.113(3) 0.0745(19) 0.0393(13) 0.0081(12) 0.0001(14) -0.0051(18)
C43 0.182(5) 0.138(4) 0.138(4) 0.074(3) -0.069(3) -0.117(4)
C44 0.129(4) 0.169(5) 0.194(5) 0.088(4) -0.025(4) -0.085(4)
Li1 0.054(2) 0.0327(17) 0.0288(15) -0.0007(13) 0.0014(14) -0.0065(15)

_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
P1 N1 1.6522(15) . ?
P1 C1 1.8584(19) . ?
P1 P2 2.2436(7) . ?
P2 N2 1.6065(15) . ?
P2 C7 1.8219(18) . ?
P2 C13 1.8232(19) . ?
O1 C41 1.456(3) . ?
O1 C43 1.466(5) . ?
O1 Li1 1.927(3) . ?
N1 C17 1.419(2) . ?
N1 Li1 1.939(3) . ?
N2 C29 1.435(2) . ?
N2 Li1 1.965(4) . ?
C1 C2 1.387(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.376(4) . ?
C4 C5 1.367(4) . ?
C5 C6 1.392(3) . ?
C7 C12 1.392(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.377(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.383(3) . ?
C13 C14 1.537(3) . ?
C14 C15 1.516(3) . ?
C15 C16 1.517(3) . ?
C17 C22 1.417(3) . ?
C17 C18 1.428(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.521(3) . ?
C19 C20 1.374(3) . ?
C20 C21 1.369(3) . ?
C21 C22 1.398(3) . ?
C22 C26 1.513(3) . ?
C23 C25 1.537(3) . ?
C23 C24 1.536(3) . ?
C26 C27 1.532(3) . ?
C26 C28 1.537(3) . ?
C29 C34 1.410(3) . ?
C29 C30 1.417(3) . ?
C30 C31 1.394(3) . ?
C30 C35 1.511(3) . ?
C31 C32 1.361(4) . ?
C32 C33 1.380(3) . ?
C33 C34 1.396(3) . ?
C34 C38 1.518(3) . ?
C35 C36 1.533(3) . ?
C35 C37 1.537(3) . ?
C38 C39 1.515(4) . ?
C38 C40 1.531(4) . ?
C41 C42 1.495(4) . ?
C43 C44 1.314(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1 108.90(8) . . ?
N1 P1 P2 97.83(6) . . ?
C1 P1 P2 93.04(6) . . ?
N2 P2 C7 114.54(8) . . ?
N2 P2 C13 114.06(8) . . ?
C7 P2 C13 103.44(8) . . ?
N2 P2 P1 108.70(6) . . ?
C7 P2 P1 105.96(6) . . ?
C13 P2 P1 109.75(6) . . ?
C7 P2 Li1 119.83(9) . . ?
C13 P2 Li1 135.36(9) . . ?
C41 O1 C43 112.2(2) . . ?
C41 O1 Li1 121.09(18) . . ?
C43 O1 Li1 126.3(2) . . ?
C17 N1 P1 118.25(12) . . ?
C17 N1 Li1 126.24(15) . . ?
P1 N1 Li1 114.41(12) . . ?
C29 N2 P2 121.13(12) . . ?
C29 N2 Li1 129.16(14) . . ?
P2 N2 Li1 109.71(12) . . ?
C2 C1 C6 118.00(19) . . ?
C2 C1 P1 124.55(16) . . ?
C6 C1 P1 117.41(15) . . ?
C1 C2 C3 120.7(2) . . ?
C4 C3 C2 120.2(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C1 120.7(2) . . ?
C12 C7 C8 118.26(18) . . ?
C12 C7 P2 120.76(14) . . ?
C8 C7 P2 120.90(14) . . ?
C9 C8 C7 121.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C11 120.1(2) . . ?
C12 C11 C10 119.9(2) . . ?
C11 C12 C7 120.8(2) . . ?
C14 C13 P2 114.92(12) . . ?
C15 C14 C13 112.57(16) . . ?
C16 C15 C14 112.5(2) . . ?
C22 C17 N1 119.33(16) . . ?
C22 C17 C18 118.17(17) . . ?
N1 C17 C18 122.37(17) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 C23 118.63(19) . . ?
C17 C18 C23 122.36(17) . . ?
C20 C19 C18 122.2(2) . . ?
C21 C20 C19 119.25(19) . . ?
C20 C21 C22 121.6(2) . . ?
C21 C22 C17 119.74(19) . . ?
C21 C22 C26 117.48(19) . . ?
C17 C22 C26 122.76(16) . . ?
C18 C23 C25 113.0(2) . . ?
C18 C23 C24 111.43(19) . . ?
C25 C23 C24 109.8(2) . . ?
C22 C26 C27 109.9(2) . . ?
C22 C26 C28 113.03(17) . . ?
C27 C26 C28 109.8(2) . . ?
C34 C29 C30 119.52(16) . . ?
C34 C29 N2 120.85(16) . . ?
C30 C29 N2 119.53(16) . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 C35 119.55(18) . . ?
C29 C30 C35 121.67(16) . . ?
C32 C31 C30 121.9(2) . . ?
C31 C32 C33 119.47(19) . . ?
C32 C33 C34 121.6(2) . . ?
C33 C34 C29 118.7(2) . . ?
C33 C34 C38 120.1(2) . . ?
C29 C34 C38 121.03(17) . . ?
C30 C35 C36 110.53(18) . . ?
C30 C35 C37 113.87(18) . . ?
C36 C35 C37 110.17(18) . . ?
C39 C38 C34 109.45(18) . . ?
C39 C38 C40 110.8(2) . . ?
C34 C38 C40 113.8(2) . . ?
O1 C41 C42 113.3(2) . . ?
C44 C43 O1 117.1(3) . . ?
O1 Li1 N1 126.54(19) . . ?
O1 Li1 N2 129.24(17) . . ?
N1 Li1 N2 102.80(15) . . ?

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
N1 P1 P2 N2 -22.87(8) . . . . ?
C1 P1 P2 N2 86.69(9) . . . . ?
Li1 P1 P2 N2 -7.02(9) . . . . ?
N1 P1 P2 C7 100.70(8) . . . . ?
C1 P1 P2 C7 -149.75(9) . . . . ?
Li1 P1 P2 C7 116.54(10) . . . . ?
N1 P1 P2 C13 -148.23(8) . . . . ?
C1 P1 P2 C13 -38.68(9) . . . . ?
Li1 P1 P2 C13 -132.39(10) . . . . ?
N1 P1 P2 Li1 -15.84(9) . . . . ?
C1 P1 P2 Li1 93.71(10) . . . . ?
C1 P1 N1 C17 120.50(14) . . . . ?
P2 P1 N1 C17 -143.56(13) . . . . ?
Li1 P1 N1 C17 -168.8(2) . . . . ?
C1 P1 N1 Li1 -70.75(16) . . . . ?
P2 P1 N1 Li1 25.20(15) . . . . ?
C7 P2 N2 C29 72.72(16) . . . . ?
C13 P2 N2 C29 -46.20(16) . . . . ?
P1 P2 N2 C29 -169.00(12) . . . . ?
Li1 P2 N2 C29 -179.5(2) . . . . ?
C7 P2 N2 Li1 -107.79(14) . . . . ?
C13 P2 N2 Li1 133.29(14) . . . . ?
P1 P2 N2 Li1 10.48(14) . . . . ?
N1 P1 C1 C2 25.80(19) . . . . ?
P2 P1 C1 C2 -73.54(17) . . . . ?
Li1 P1 C1 C2 -7.79(18) . . . . ?
N1 P1 C1 C6 -156.27(15) . . . . ?
P2 P1 C1 C6 104.38(15) . . . . ?
Li1 P1 C1 C6 170.14(16) . . . . ?
C6 C1 C2 C3 -3.3(3) . . . . ?
P1 C1 C2 C3 174.61(17) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
P1 C1 C6 C5 -175.05(17) . . . . ?
N2 P2 C7 C12 -82.78(17) . . . . ?
C13 P2 C7 C12 41.96(18) . . . . ?
P1 P2 C7 C12 157.41(15) . . . . ?
Li1 P2 C7 C12 -126.69(16) . . . . ?
N2 P2 C7 C8 93.79(16) . . . . ?
C13 P2 C7 C8 -141.48(15) . . . . ?
P1 P2 C7 C8 -26.03(16) . . . . ?
Li1 P2 C7 C8 49.87(18) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
P2 C7 C8 C9 -176.96(17) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
P2 C7 C12 C11 177.45(18) . . . . ?
N2 P2 C13 C14 175.57(13) . . . . ?
C7 P2 C13 C14 50.52(16) . . . . ?
P1 P2 C13 C14 -62.20(15) . . . . ?
Li1 P2 C13 C14 -143.54(14) . . . . ?
P2 C13 C14 C15 160.68(15) . . . . ?
C13 C14 C15 C16 -177.7(2) . . . . ?
P1 N1 C17 C22 122.03(16) . . . . ?
Li1 N1 C17 C22 -45.2(3) . . . . ?
P1 N1 C17 C18 -62.1(2) . . . . ?
Li1 N1 C17 C18 130.6(2) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
N1 C17 C18 C19 -176.92(17) . . . . ?
C22 C17 C18 C23 178.35(18) . . . . ?
N1 C17 C18 C23 2.5(3) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C23 C18 C19 C20 -178.6(2) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 C17 0.7(3) . . . . ?
C20 C21 C22 C26 178.89(19) . . . . ?
N1 C17 C22 C21 176.33(16) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
N1 C17 C22 C26 -1.8(3) . . . . ?
C18 C17 C22 C26 -177.84(17) . . . . ?
C19 C18 C23 C25 50.8(3) . . . . ?
C17 C18 C23 C25 -128.5(2) . . . . ?
C19 C18 C23 C24 -73.4(2) . . . . ?
C17 C18 C23 C24 107.3(2) . . . . ?
C21 C22 C26 C27 -64.5(2) . . . . ?
C17 C22 C26 C27 113.7(2) . . . . ?
C21 C22 C26 C28 58.5(2) . . . . ?
C17 C22 C26 C28 -123.3(2) . . . . ?
P2 N2 C29 C34 -91.33(19) . . . . ?
Li1 N2 C29 C34 89.3(2) . . . . ?
P2 N2 C29 C30 92.26(18) . . . . ?
Li1 N2 C29 C30 -87.1(2) . . . . ?
C34 C29 C30 C31 2.5(3) . . . . ?
N2 C29 C30 C31 178.94(16) . . . . ?
C34 C29 C30 C35 -174.39(17) . . . . ?
N2 C29 C30 C35 2.1(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C35 C30 C31 C32 176.55(19) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C31 C32 C33 C34 1.7(3) . . . . ?
C32 C33 C34 C29 0.4(3) . . . . ?
C32 C33 C34 C38 -174.2(2) . . . . ?
C30 C29 C34 C33 -2.5(3) . . . . ?
N2 C29 C34 C33 -178.89(16) . . . . ?
C30 C29 C34 C38 172.08(17) . . . . ?
N2 C29 C34 C38 -4.3(3) . . . . ?
C31 C30 C35 C36 -76.9(2) . . . . ?
C29 C30 C35 C36 99.9(2) . . . . ?
C31 C30 C35 C37 47.7(2) . . . . ?
C29 C30 C35 C37 -135.46(19) . . . . ?
C33 C34 C38 C39 88.0(3) . . . . ?
C29 C34 C38 C39 -86.5(2) . . . . ?
C33 C34 C38 C40 -36.5(3) . . . . ?
C29 C34 C38 C40 149.0(2) . . . . ?
C43 O1 C41 C42 80.0(4) . . . . ?
Li1 O1 C41 C42 -107.0(3) . . . . ?
C41 O1 C43 C44 167.3(5) . . . . ?
Li1 O1 C43 C44 -5.3(8) . . . . ?
C41 O1 Li1 N1 166.1(2) . . . . ?
C43 O1 Li1 N1 -21.9(5) . . . . ?
C41 O1 Li1 N2 -29.9(4) . . . . ?
C43 O1 Li1 N2 142.1(4) . . . . ?
C41 O1 Li1 P2 -52.6(6) . . . . ?
C43 O1 Li1 P2 119.3(5) . . . . ?
C41 O1 Li1 P1 -162.0(3) . . . . ?
C43 O1 Li1 P1 9.9(5) . . . . ?
C17 N1 Li1 O1 -46.7(3) . . . . ?
P1 N1 Li1 O1 145.63(19) . . . . ?
C17 N1 Li1 N2 145.95(16) . . . . ?
P1 N1 Li1 N2 -21.7(2) . . . . ?
C17 N1 Li1 P2 147.80(16) . . . . ?
P1 N1 Li1 P2 -19.90(11) . . . . ?
C17 N1 Li1 P1 167.7(2) . . . . ?
C29 N2 Li1 O1 15.9(4) . . . . ?
P2 N2 Li1 O1 -163.5(2) . . . . ?
C29 N2 Li1 N1 -177.17(15) . . . . ?
P2 N2 Li1 N1 3.39(19) . . . . ?
C29 N2 Li1 P2 179.4(2) . . . . ?
C29 N2 Li1 P1 171.82(16) . . . . ?
P2 N2 Li1 P1 -7.61(10) . . . . ?
N2 P2 Li1 O1 35.5(4) . . . . ?
C7 P2 Li1 O1 128.6(5) . . . . ?
C13 P2 Li1 O1 -35.6(6) . . . . ?
P1 P2 Li1 O1 -134.0(5) . . . . ?
N2 P2 Li1 N1 -176.5(2) . . . . ?
C7 P2 Li1 N1 -83.41(13) . . . . ?
C13 P2 Li1 N1 112.40(13) . . . . ?
P1 P2 Li1 N1 14.04(8) . . . . ?
C7 P2 Li1 N2 93.10(14) . . . . ?
C13 P2 Li1 N2 -71.09(18) . . . . ?
P1 P2 Li1 N2 -169.44(14) . . . . ?
N2 P2 Li1 P1 169.44(14) . . . . ?
C7 P2 Li1 P1 -97.46(8) . . . . ?
C13 P2 Li1 P1 98.35(11) . . . . ?
N1 P1 Li1 O1 -58.4(3) . . . . ?
C1 P1 Li1 O1 57.9(3) . . . . ?
P2 P1 Li1 O1 149.2(3) . . . . ?
C1 P1 Li1 N1 116.34(14) . . . . ?
P2 P1 Li1 N1 -152.41(16) . . . . ?
N1 P1 Li1 N2 158.0(2) . . . . ?
C1 P1 Li1 N2 -85.62(12) . . . . ?
P2 P1 Li1 N2 5.63(7) . . . . ?
N1 P1 Li1 P2 152.41(16) . . . . ?
C1 P1 Li1 P2 -91.24(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.045

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 247958'

_publ_section_exptl_refinement   '3829 Friedel pairs'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H53 Al N2 P2'
_chemical_formula_sum            'C39 H53 Al N2 P2'
_chemical_formula_weight         638.75
_chemical_absolute_configuration ad

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'
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           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   9.5496(19)
_cell_length_b                   13.510(3)
_cell_length_c                   29.730(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3835.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25345
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8718
_reflns_number_gt                6593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_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^)+(0.0654P)^2^+1.1785P] 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_abs_structure_details 'Flack H D (1983); 3829 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(10)
_refine_ls_number_reflns         8718
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.26338(9) 0.49710(7) 0.90826(3) 0.0364(2) Uani 1 1 d . . .
P1 P 0.42988(8) 0.62422(5) 0.83763(2) 0.03289(16) Uani 1 1 d . . .
P2 P 0.55535(7) 0.50084(6) 0.86750(2) 0.03316(16) Uani 1 1 d . . .
N1 N 0.2778(2) 0.58958(16) 0.86071(7) 0.0332(5) Uani 1 1 d . . .
N2 N 0.4439(2) 0.43741(16) 0.89763(7) 0.0334(5) Uani 1 1 d . . .
C1 C 0.0932(3) 0.4115(2) 0.89863(11) 0.0413(7) Uani 1 1 d . . .
H1A H 0.0950 0.3841 0.8681 0.062 Uiso 1 1 calc R . .
H1B H 0.0084 0.4514 0.9026 0.062 Uiso 1 1 calc R . .
H1C H 0.0933 0.3573 0.9205 0.062 Uiso 1 1 calc R . .
C2 C 0.2522(3) 0.5557(2) 0.97036(9) 0.0436(7) Uani 1 1 d . . .
H2A H 0.3452 0.5787 0.9796 0.065 Uiso 1 1 calc R . .
H2B H 0.2192 0.5052 0.9915 0.065 Uiso 1 1 calc R . .
H2C H 0.1868 0.6116 0.9702 0.065 Uiso 1 1 calc R . .
C3 C 0.7045(3) 0.5491(2) 0.89744(10) 0.0444(7) Uani 1 1 d . . .
H3A H 0.6723 0.5906 0.9224 0.067 Uiso 1 1 calc R . .
H3B H 0.7620 0.5888 0.8769 0.067 Uiso 1 1 calc R . .
H3C H 0.7604 0.4941 0.9092 0.067 Uiso 1 1 calc R . .
C4 C 0.5012(3) 0.7263(2) 0.87119(9) 0.0357(6) Uani 1 1 d . . .
C5 C 0.4777(4) 0.7389(3) 0.91747(10) 0.0495(8) Uani 1 1 d . . .
H5 H 0.4235 0.6920 0.9337 0.059 Uiso 1 1 calc R . .
C6 C 0.5343(4) 0.8206(3) 0.93932(11) 0.0624(10) Uani 1 1 d . . .
H6 H 0.5176 0.8298 0.9705 0.075 Uiso 1 1 calc R . .
C7 C 0.6142(4) 0.8882(3) 0.91621(11) 0.0605(10) Uani 1 1 d . . .
H7 H 0.6536 0.9431 0.9316 0.073 Uiso 1 1 calc R . .
C8 C 0.6371(4) 0.8770(2) 0.87159(11) 0.0565(9) Uani 1 1 d . . .
H8 H 0.6924 0.9241 0.8558 0.068 Uiso 1 1 calc R . .
C9 C 0.5798(3) 0.7967(2) 0.84869(9) 0.0416(7) Uani 1 1 d . . .
H9 H 0.5949 0.7902 0.8172 0.050 Uiso 1 1 calc R . .
C10 C 0.6393(3) 0.4300(2) 0.82341(9) 0.0392(7) Uani 1 1 d . . .
C11 C 0.7361(3) 0.3568(2) 0.83436(11) 0.0469(7) Uani 1 1 d . . .
H11 H 0.7570 0.3436 0.8650 0.056 Uiso 1 1 calc R . .
C12 C 0.8019(3) 0.3032(3) 0.80083(13) 0.0545(9) Uani 1 1 d . . .
H12 H 0.8678 0.2533 0.8086 0.065 Uiso 1 1 calc R . .
C13 C 0.7724(4) 0.3217(3) 0.75636(13) 0.0585(9) Uani 1 1 d . . .
H13 H 0.8174 0.2842 0.7335 0.070 Uiso 1 1 calc R . .
C14 C 0.6773(4) 0.3949(3) 0.74466(11) 0.0549(9) Uani 1 1 d . . .
H14 H 0.6578 0.4081 0.7139 0.066 Uiso 1 1 calc R . .
C15 C 0.6107(3) 0.4489(2) 0.77834(10) 0.0454(7) Uani 1 1 d . . .
H15 H 0.5453 0.4990 0.7705 0.054 Uiso 1 1 calc R . .
C16 C 0.1534(3) 0.6152(2) 0.83523(9) 0.0342(6) Uani 1 1 d . . .
C17 C 0.1180(3) 0.5643(2) 0.79574(9) 0.0373(6) Uani 1 1 d . . .
C18 C -0.0086(3) 0.5857(2) 0.77478(11) 0.0457(7) Uani 1 1 d . . .
H18 H -0.0343 0.5501 0.7485 0.055 Uiso 1 1 calc R . .
C19 C -0.0973(3) 0.6571(2) 0.79120(10) 0.0489(8) Uani 1 1 d . . .
H19 H -0.1837 0.6703 0.7766 0.059 Uiso 1 1 calc R . .
C20 C -0.0597(4) 0.7093(2) 0.82909(10) 0.0481(8) Uani 1 1 d . . .
H20 H -0.1205 0.7597 0.8399 0.058 Uiso 1 1 calc R . .
C21 C 0.0645(3) 0.6905(2) 0.85201(9) 0.0382(6) Uani 1 1 d . . .
C22 C 0.2143(3) 0.4887(2) 0.77434(9) 0.0416(7) Uani 1 1 d . . .
H22 H 0.2915 0.4745 0.7962 0.050 Uiso 1 1 calc R . .
C23 C 0.1431(4) 0.3914(2) 0.76329(12) 0.0577(9) Uani 1 1 d . . .
H23A H 0.0992 0.3646 0.7905 0.087 Uiso 1 1 calc R . .
H23B H 0.2127 0.3443 0.7519 0.087 Uiso 1 1 calc R . .
H23C H 0.0713 0.4024 0.7403 0.087 Uiso 1 1 calc R . .
C24 C 0.2804(4) 0.5330(3) 0.73204(10) 0.0531(8) Uani 1 1 d . . .
H24A H 0.2071 0.5464 0.7098 0.080 Uiso 1 1 calc R . .
H24B H 0.3482 0.4861 0.7195 0.080 Uiso 1 1 calc R . .
H24C H 0.3282 0.5949 0.7398 0.080 Uiso 1 1 calc R . .
C25 C 0.1023(3) 0.7534(2) 0.89268(9) 0.0455(7) Uani 1 1 d . . .
H25 H 0.1864 0.7226 0.9071 0.055 Uiso 1 1 calc R . .
C26 C 0.1437(5) 0.8582(3) 0.87814(13) 0.0729(11) Uani 1 1 d . . .
H26A H 0.2204 0.8546 0.8563 0.109 Uiso 1 1 calc R . .
H26B H 0.1743 0.8960 0.9045 0.109 Uiso 1 1 calc R . .
H26C H 0.0629 0.8910 0.8644 0.109 Uiso 1 1 calc R . .
C27 C -0.0150(4) 0.7549(3) 0.92800(11) 0.0679(11) Uani 1 1 d . . .
H27A H -0.0981 0.7869 0.9153 0.102 Uiso 1 1 calc R . .
H27B H 0.0164 0.7918 0.9545 0.102 Uiso 1 1 calc R . .
H27C H -0.0381 0.6869 0.9367 0.102 Uiso 1 1 calc R . .
C28 C 0.4884(3) 0.3420(2) 0.91523(10) 0.0425(7) Uani 1 1 d . . .
C29 C 0.4556(4) 0.2548(2) 0.89126(11) 0.0486(8) Uani 1 1 d . . .
C30 C 0.5066(5) 0.1647(3) 0.90730(15) 0.0787(13) Uani 1 1 d . . .
H30 H 0.4864 0.1058 0.8911 0.094 Uiso 1 1 calc R . .
C31 C 0.5851(7) 0.1592(4) 0.94585(17) 0.1063(19) Uani 1 1 d . . .
H31 H 0.6223 0.0975 0.9555 0.128 Uiso 1 1 calc R . .
C32 C 0.6094(6) 0.2444(3) 0.97049(15) 0.0900(15) Uani 1 1 d . . .
H32 H 0.6595 0.2395 0.9980 0.108 Uiso 1 1 calc R . .
C33 C 0.5631(4) 0.3368(3) 0.95637(11) 0.0550(8) Uani 1 1 d . . .
C34 C 0.3619(3) 0.2516(2) 0.84924(10) 0.0465(7) Uani 1 1 d . . .
H34 H 0.3316 0.3207 0.8420 0.056 Uiso 1 1 calc R . .
C35 C 0.4340(4) 0.2087(3) 0.80826(12) 0.0596(9) Uani 1 1 d . . .
H35A H 0.5158 0.2492 0.8007 0.089 Uiso 1 1 calc R . .
H35B H 0.3687 0.2082 0.7828 0.089 Uiso 1 1 calc R . .
H35C H 0.4642 0.1408 0.8148 0.089 Uiso 1 1 calc R . .
C36 C 0.2299(4) 0.1887(3) 0.85883(15) 0.0700(11) Uani 1 1 d . . .
H36A H 0.1666 0.1920 0.8329 0.105 Uiso 1 1 calc R . .
H36B H 0.1822 0.2145 0.8855 0.105 Uiso 1 1 calc R . .
H36C H 0.2574 0.1198 0.8641 0.105 Uiso 1 1 calc R . .
C37 C 0.5840(4) 0.4229(3) 0.98765(11) 0.0562(9) Uani 1 1 d . . .
H37 H 0.5533 0.4844 0.9717 0.067 Uiso 1 1 calc R . .
C38 C 0.4920(4) 0.4104(3) 1.02995(12) 0.0711(11) Uani 1 1 d . . .
H38A H 0.3940 0.4020 1.0209 0.107 Uiso 1 1 calc R . .
H38B H 0.5008 0.4693 1.0490 0.107 Uiso 1 1 calc R . .
H38C H 0.5229 0.3519 1.0468 0.107 Uiso 1 1 calc R . .
C39 C 0.7373(4) 0.4371(4) 1.00229(13) 0.0792(12) Uani 1 1 d . . .
H39A H 0.7658 0.3815 1.0214 0.119 Uiso 1 1 calc R . .
H39B H 0.7462 0.4990 1.0192 0.119 Uiso 1 1 calc R . .
H39C H 0.7974 0.4397 0.9756 0.119 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0354(4) 0.0400(4) 0.0339(4) 0.0075(4) 0.0063(3) 0.0062(4)
P1 0.0369(4) 0.0339(3) 0.0279(3) -0.0018(3) 0.0013(3) -0.0023(3)
P2 0.0313(3) 0.0358(4) 0.0323(3) -0.0035(3) 0.0011(3) 0.0011(3)
N1 0.0338(12) 0.0358(12) 0.0302(11) 0.0015(9) 0.0004(10) 0.0024(10)
N2 0.0337(12) 0.0345(12) 0.0320(11) 0.0005(9) 0.0019(10) 0.0025(10)
C1 0.0256(14) 0.0445(17) 0.0539(17) 0.0197(14) 0.0094(12) 0.0001(12)
C2 0.0546(19) 0.0496(18) 0.0268(13) 0.0075(12) 0.0152(13) 0.0156(15)
C3 0.0398(16) 0.0487(17) 0.0447(16) -0.0037(14) -0.0046(13) -0.0023(14)
C4 0.0368(14) 0.0350(15) 0.0352(14) -0.0023(12) -0.0024(12) 0.0038(12)
C5 0.060(2) 0.055(2) 0.0329(15) -0.0087(14) 0.0002(14) -0.0057(17)
C6 0.080(3) 0.069(2) 0.0381(16) -0.0180(16) -0.0031(18) -0.002(2)
C7 0.086(3) 0.0408(18) 0.055(2) -0.0076(15) -0.0220(19) -0.0065(18)
C8 0.078(2) 0.0379(17) 0.0537(19) 0.0074(16) -0.0194(18) -0.0147(18)
C9 0.0518(18) 0.0367(15) 0.0363(14) 0.0026(12) -0.0042(13) -0.0012(14)
C10 0.0316(15) 0.0424(17) 0.0436(16) -0.0049(13) 0.0046(12) -0.0065(13)
C11 0.0366(16) 0.0491(18) 0.0550(18) -0.0083(15) 0.0070(14) -0.0016(14)
C12 0.0375(18) 0.051(2) 0.075(2) -0.0162(17) 0.0130(16) 0.0024(16)
C13 0.0436(19) 0.066(2) 0.066(2) -0.0296(18) 0.0167(17) -0.0055(18)
C14 0.050(2) 0.066(2) 0.0486(18) -0.0199(17) 0.0121(15) -0.0031(17)
C15 0.0413(17) 0.0520(19) 0.0429(16) -0.0121(14) 0.0070(14) -0.0017(15)
C16 0.0347(14) 0.0360(14) 0.0319(13) 0.0087(12) 0.0014(11) 0.0010(12)
C17 0.0407(16) 0.0367(16) 0.0344(14) 0.0040(12) -0.0015(12) -0.0036(13)
C18 0.0472(18) 0.0454(17) 0.0445(16) 0.0057(14) -0.0091(15) -0.0031(15)
C19 0.0450(18) 0.0536(19) 0.0481(17) 0.0104(15) -0.0131(14) 0.0027(16)
C20 0.0467(18) 0.0435(17) 0.0541(18) 0.0131(14) 0.0028(15) 0.0090(15)
C21 0.0414(16) 0.0385(15) 0.0348(14) 0.0077(11) 0.0033(12) 0.0051(14)
C22 0.0452(16) 0.0415(16) 0.0382(14) -0.0056(13) -0.0052(13) -0.0025(15)
C23 0.061(2) 0.0440(19) 0.068(2) -0.0103(16) -0.0129(18) -0.0033(17)
C24 0.059(2) 0.060(2) 0.0401(16) -0.0062(14) 0.0016(16) -0.0001(17)
C25 0.0540(19) 0.0457(18) 0.0369(15) -0.0001(13) 0.0043(13) 0.0131(15)
C26 0.111(3) 0.045(2) 0.063(2) -0.0070(17) 0.004(2) -0.004(2)
C27 0.066(2) 0.094(3) 0.0441(18) -0.0035(19) 0.0094(17) 0.025(2)
C28 0.0419(16) 0.0428(17) 0.0426(16) 0.0035(13) 0.0043(13) 0.0109(14)
C29 0.0510(19) 0.0407(17) 0.0540(18) 0.0046(14) 0.0027(15) 0.0097(16)
C30 0.108(3) 0.044(2) 0.084(3) 0.003(2) -0.011(3) 0.024(2)
C31 0.155(5) 0.062(3) 0.102(3) 0.007(3) -0.047(4) 0.040(3)
C32 0.120(4) 0.078(3) 0.072(3) 0.005(2) -0.035(3) 0.038(3)
C33 0.060(2) 0.059(2) 0.0457(17) 0.0065(15) -0.0089(16) 0.0157(19)
C34 0.0459(18) 0.0380(16) 0.0556(18) -0.0055(14) 0.0060(15) -0.0010(15)
C35 0.053(2) 0.064(2) 0.062(2) -0.0190(17) 0.0075(17) -0.0072(19)
C36 0.061(2) 0.061(2) 0.088(3) -0.002(2) 0.018(2) -0.011(2)
C37 0.060(2) 0.068(2) 0.0411(16) 0.0062(15) -0.0093(16) 0.0087(19)
C38 0.081(3) 0.087(3) 0.0456(19) 0.0111(19) -0.0040(19) 0.007(2)
C39 0.067(3) 0.115(4) 0.056(2) 0.008(2) -0.015(2) 0.007(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.892(2) . ?
Al1 N2 1.929(2) . ?
Al1 C2 2.011(3) . ?
Al1 C1 2.015(3) . ?
P1 N1 1.673(2) . ?
P1 C4 1.834(3) . ?
P1 P2 2.2367(11) . ?
P2 N2 1.634(2) . ?
P2 C3 1.802(3) . ?
P2 C10 1.810(3) . ?
N1 C16 1.451(3) . ?
N2 C28 1.454(4) . ?
C4 C9 1.384(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.390(5) . ?
C6 C7 1.374(5) . ?
C7 C8 1.353(5) . ?
C8 C9 1.393(4) . ?
C10 C15 1.391(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.375(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.393(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.416(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.514(4) . ?
C18 C19 1.374(5) . ?
C19 C20 1.377(4) . ?
C20 C21 1.392(4) . ?
C21 C25 1.521(4) . ?
C22 C23 1.516(4) . ?
C22 C24 1.529(4) . ?
C25 C26 1.532(5) . ?
C25 C27 1.536(4) . ?
C28 C29 1.413(4) . ?
C28 C33 1.418(4) . ?
C29 C30 1.395(5) . ?
C29 C34 1.537(4) . ?
C30 C31 1.371(6) . ?
C31 C32 1.384(7) . ?
C32 C33 1.389(5) . ?
C33 C37 1.503(5) . ?
C34 C35 1.515(4) . ?
C34 C36 1.546(5) . ?
C37 C39 1.539(5) . ?
C37 C38 1.543(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 95.07(10) . . ?
N1 Al1 C2 115.47(12) . . ?
N2 Al1 C2 111.24(12) . . ?
N1 Al1 C1 109.37(12) . . ?
N2 Al1 C1 117.23(12) . . ?
C2 Al1 C1 108.26(14) . . ?
N1 P1 C4 108.03(12) . . ?
N1 P1 P2 95.37(8) . . ?
C4 P1 P2 98.37(9) . . ?
N2 P2 C3 115.72(13) . . ?
N2 P2 C10 114.08(13) . . ?
C3 P2 C10 101.46(14) . . ?
N2 P2 P1 105.04(9) . . ?
C3 P2 P1 110.50(11) . . ?
C10 P2 P1 110.11(10) . . ?
C16 N1 P1 115.48(16) . . ?
C16 N1 Al1 119.17(17) . . ?
P1 N1 Al1 123.70(13) . . ?
C28 N2 P2 118.1(2) . . ?
C28 N2 Al1 124.93(19) . . ?
P2 N2 Al1 116.92(13) . . ?
C9 C4 C5 118.5(3) . . ?
C9 C4 P1 117.1(2) . . ?
C5 C4 P1 124.4(2) . . ?
C6 C5 C4 119.5(3) . . ?
C7 C6 C5 120.7(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 120.2(3) . . ?
C4 C9 C8 120.8(3) . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 P2 120.9(2) . . ?
C11 C10 P2 120.0(2) . . ?
C12 C11 C10 120.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.4(3) . . ?
C13 C14 C15 119.5(3) . . ?
C10 C15 C14 120.4(3) . . ?
C17 C16 C21 120.2(3) . . ?
C17 C16 N1 121.2(2) . . ?
C21 C16 N1 118.6(2) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C22 118.7(3) . . ?
C16 C17 C22 122.4(3) . . ?
C19 C18 C17 121.5(3) . . ?
C18 C19 C20 119.3(3) . . ?
C19 C20 C21 122.0(3) . . ?
C20 C21 C16 118.0(3) . . ?
C20 C21 C25 119.3(3) . . ?
C16 C21 C25 122.6(3) . . ?
C17 C22 C23 113.8(3) . . ?
C17 C22 C24 109.4(3) . . ?
C23 C22 C24 110.3(3) . . ?
C21 C25 C26 110.7(2) . . ?
C21 C25 C27 112.2(3) . . ?
C26 C25 C27 111.6(3) . . ?
C29 C28 C33 120.4(3) . . ?
C29 C28 N2 119.5(3) . . ?
C33 C28 N2 120.1(3) . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 C34 117.2(3) . . ?
C28 C29 C34 124.2(3) . . ?
C31 C30 C29 121.6(4) . . ?
C30 C31 C32 119.3(4) . . ?
C31 C32 C33 122.3(4) . . ?
C32 C33 C28 117.8(3) . . ?
C32 C33 C37 117.8(3) . . ?
C28 C33 C37 124.2(3) . . ?
C35 C34 C29 113.5(3) . . ?
C35 C34 C36 108.0(3) . . ?
C29 C34 C36 109.9(3) . . ?
C33 C37 C39 113.4(3) . . ?
C33 C37 C38 110.1(3) . . ?
C39 C37 C38 108.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.056