# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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 923250'
#TrackingRef 'Al-alkynes-1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H106 Al2 N4 O2'
_chemical_formula_weight         1185.63
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   11.941(5)
_cell_length_b                   20.210(8)
_cell_length_c                   14.884(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.312(5)
_cell_angle_gamma                90.00
_cell_volume                     3481(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      153(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  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16820
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5879
_reflns_number_gt                2562
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0000P)^2^+6.3000P] 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         5879
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.50242(12) 0.43691(7) 0.64550(9) 0.0374(4) Uani 1 1 d . . .
O1 O 0.6439(3) 0.39018(16) 0.6449(2) 0.0518(9) Uani 1 1 d . . .
N1 N 0.4119(3) 0.36972(18) 0.6725(2) 0.0425(10) Uani 1 1 d . . .
N2 N 0.5290(3) 0.46924(18) 0.7651(2) 0.0399(10) Uani 1 1 d . . .
C1 C 0.4342(4) 0.3674(2) 0.7721(3) 0.0454(13) Uani 1 1 d . . .
C2 C 0.4929(4) 0.4181(2) 0.8186(3) 0.0418(12) Uani 1 1 d . . .
C3 C 0.4098(5) 0.3039(3) 0.8170(3) 0.0663(16) Uani 1 1 d . . .
H3A H 0.4764 0.2742 0.8248 0.099 Uiso 1 1 calc R . .
H3B H 0.3413 0.2826 0.7777 0.099 Uiso 1 1 calc R . .
H3C H 0.3958 0.3137 0.8778 0.099 Uiso 1 1 calc R . .
C4 C 0.5218(4) 0.4234(3) 0.9232(3) 0.0606(15) Uani 1 1 d . . .
H4A H 0.4616 0.4015 0.9467 0.091 Uiso 1 1 calc R . .
H4B H 0.5262 0.4702 0.9412 0.091 Uiso 1 1 calc R . .
H4C H 0.5964 0.4021 0.9495 0.091 Uiso 1 1 calc R . .
C5 C 0.3096(4) 0.3354(3) 0.6249(3) 0.0497(14) Uani 1 1 d . . .
C6 C 0.2008(5) 0.3521(3) 0.6397(3) 0.0593(15) Uani 1 1 d . . .
C7 C 0.1064(5) 0.3142(4) 0.5964(4) 0.088(2) Uani 1 1 d . . .
H7 H 0.0335 0.3238 0.6084 0.105 Uiso 1 1 calc R . .
C8 C 0.1135(6) 0.2639(4) 0.5374(4) 0.094(2) Uani 1 1 d . . .
H8 H 0.0464 0.2396 0.5078 0.113 Uiso 1 1 calc R . .
C9 C 0.2181(6) 0.2487(3) 0.5213(4) 0.083(2) Uani 1 1 d . . .
H9 H 0.2225 0.2140 0.4793 0.100 Uiso 1 1 calc R . .
C10 C 0.3183(5) 0.2825(3) 0.5643(3) 0.0596(15) Uani 1 1 d . . .
C11 C 0.1816(5) 0.4094(3) 0.6990(4) 0.0778(19) Uani 1 1 d . . .
H11 H 0.2549 0.4356 0.7161 0.093 Uiso 1 1 calc R . .
C12 C 0.0859(5) 0.4555(3) 0.6478(4) 0.102(2) Uani 1 1 d . . .
H12A H 0.1062 0.4733 0.5926 0.153 Uiso 1 1 calc R . .
H12B H 0.0768 0.4920 0.6888 0.153 Uiso 1 1 calc R . .
H12C H 0.0132 0.4308 0.6291 0.153 Uiso 1 1 calc R . .
C13 C 0.1544(6) 0.3855(4) 0.7894(4) 0.123(3) Uani 1 1 d . . .
H13A H 0.0867 0.3564 0.7746 0.185 Uiso 1 1 calc R . .
H13B H 0.1383 0.4237 0.8248 0.185 Uiso 1 1 calc R . .
H13C H 0.2209 0.3611 0.8264 0.185 Uiso 1 1 calc R . .
C14 C 0.4339(6) 0.2588(3) 0.5527(4) 0.0721(17) Uani 1 1 d . . .
H14 H 0.4893 0.2965 0.5695 0.087 Uiso 1 1 calc R . .
C15 C 0.4796(6) 0.2025(3) 0.6202(4) 0.108(2) Uani 1 1 d . . .
H15A H 0.4859 0.2177 0.6838 0.162 Uiso 1 1 calc R . .
H15B H 0.5560 0.1889 0.6136 0.162 Uiso 1 1 calc R . .
H15C H 0.4264 0.1649 0.6066 0.162 Uiso 1 1 calc R . .
C16 C 0.4348(6) 0.2369(3) 0.4531(4) 0.102(2) Uani 1 1 d . . .
H16A H 0.3865 0.1975 0.4363 0.153 Uiso 1 1 calc R . .
H16B H 0.5142 0.2267 0.4505 0.153 Uiso 1 1 calc R . .
H16C H 0.4043 0.2727 0.4096 0.153 Uiso 1 1 calc R . .
C17 C 0.5693(4) 0.5302(2) 0.8115(3) 0.0442(12) Uani 1 1 d . . .
C18 C 0.6818(5) 0.5348(3) 0.8673(3) 0.0522(14) Uani 1 1 d . . .
C19 C 0.7175(6) 0.5936(3) 0.9138(4) 0.0710(18) Uani 1 1 d . . .
H19 H 0.7938 0.5972 0.9520 0.085 Uiso 1 1 calc R . .
C20 C 0.6441(7) 0.6465(3) 0.9053(4) 0.078(2) Uani 1 1 d . . .
H20 H 0.6694 0.6863 0.9382 0.093 Uiso 1 1 calc R . .
C21 C 0.5346(6) 0.6424(3) 0.8500(4) 0.0749(18) Uani 1 1 d . . .
H21 H 0.4852 0.6798 0.8436 0.090 Uiso 1 1 calc R . .
C22 C 0.4942(5) 0.5845(3) 0.8027(3) 0.0568(15) Uani 1 1 d . . .
C23 C 0.7670(4) 0.4783(3) 0.8791(3) 0.0584(15) Uani 1 1 d . . .
H23 H 0.7218 0.4369 0.8598 0.070 Uiso 1 1 calc R . .
C24 C 0.8505(5) 0.4863(3) 0.8164(4) 0.085(2) Uani 1 1 d . . .
H24A H 0.8064 0.4887 0.7515 0.128 Uiso 1 1 calc R . .
H24B H 0.9031 0.4484 0.8247 0.128 Uiso 1 1 calc R . .
H24C H 0.8953 0.5271 0.8329 0.128 Uiso 1 1 calc R . .
C25 C 0.8363(5) 0.4689(3) 0.9803(4) 0.091(2) Uani 1 1 d . . .
H25A H 0.8867 0.5073 0.9998 0.137 Uiso 1 1 calc R . .
H25B H 0.8836 0.4288 0.9850 0.137 Uiso 1 1 calc R . .
H25C H 0.7829 0.4646 1.0204 0.137 Uiso 1 1 calc R . .
C26 C 0.3698(5) 0.5806(3) 0.7491(4) 0.0721(18) Uani 1 1 d . . .
H26 H 0.3615 0.5419 0.7061 0.087 Uiso 1 1 calc R . .
C27 C 0.2946(5) 0.5683(3) 0.8149(4) 0.099(2) Uani 1 1 d . . .
H27A H 0.3198 0.5277 0.8502 0.149 Uiso 1 1 calc R . .
H27B H 0.2140 0.5635 0.7797 0.149 Uiso 1 1 calc R . .
H27C H 0.3010 0.6057 0.8578 0.149 Uiso 1 1 calc R . .
C28 C 0.3261(6) 0.6422(4) 0.6911(5) 0.128(3) Uani 1 1 d . . .
H28A H 0.3187 0.6789 0.7323 0.192 Uiso 1 1 calc R . .
H28B H 0.2506 0.6328 0.6492 0.192 Uiso 1 1 calc R . .
H28C H 0.3811 0.6543 0.6547 0.192 Uiso 1 1 calc R . .
C29 C 0.6902(5) 0.3391(3) 0.7142(3) 0.0627(15) Uani 1 1 d . . .
H29A H 0.6297 0.3065 0.7179 0.075 Uiso 1 1 calc R . .
H29B H 0.7203 0.3592 0.7762 0.075 Uiso 1 1 calc R . .
C30 C 0.7859(6) 0.3069(3) 0.6809(4) 0.101(2) Uani 1 1 d . . .
H30A H 0.8619 0.3247 0.7146 0.121 Uiso 1 1 calc R . .
H30B H 0.7857 0.2584 0.6906 0.121 Uiso 1 1 calc R . .
C31 C 0.7626(6) 0.3225(3) 0.5814(4) 0.092(2) Uani 1 1 d . . .
H31A H 0.8358 0.3265 0.5619 0.110 Uiso 1 1 calc R . .
H31B H 0.7150 0.2874 0.5440 0.110 Uiso 1 1 calc R . .
C32 C 0.7013(5) 0.3846(3) 0.5694(4) 0.085(2) Uani 1 1 d . . .
H32A H 0.6436 0.3855 0.5088 0.102 Uiso 1 1 calc R . .
H32B H 0.7558 0.4218 0.5715 0.102 Uiso 1 1 calc R . .
C33 C 0.4682(4) 0.4784(2) 0.5187(3) 0.0376(12) Uani 1 1 d . . .
C34 C 0.3636(4) 0.4473(2) 0.4563(3) 0.0410(12) Uani 1 1 d . . .
C35 C 0.2560(4) 0.4508(2) 0.4760(3) 0.0531(14) Uani 1 1 d . . .
H35 H 0.2482 0.4755 0.5285 0.064 Uiso 1 1 calc R . .
C36 C 0.1601(5) 0.4197(3) 0.4217(4) 0.0746(18) Uani 1 1 d . . .
H36 H 0.0873 0.4235 0.4362 0.089 Uiso 1 1 calc R . .
C37 C 0.1709(6) 0.3833(3) 0.3466(4) 0.089(2) Uani 1 1 d . . .
H37 H 0.1057 0.3609 0.3096 0.106 Uiso 1 1 calc R . .
C38 C 0.2756(6) 0.3791(3) 0.3248(4) 0.080(2) Uani 1 1 d . . .
H38 H 0.2822 0.3543 0.2722 0.097 Uiso 1 1 calc R . .
C39 C 0.3723(5) 0.4108(2) 0.3789(3) 0.0568(15) Uani 1 1 d . . .
H39 H 0.4445 0.4076 0.3631 0.068 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 0.0459(8) 0.0347(9) 0.0308(7) 0.0010(7) 0.0080(6) 0.0001(7)
O1 0.058(2) 0.049(2) 0.049(2) 0.0050(17) 0.0150(18) 0.0152(18)
N1 0.053(2) 0.040(3) 0.032(2) 0.0018(18) 0.0058(19) -0.012(2)
N2 0.054(2) 0.037(3) 0.027(2) -0.0026(18) 0.0082(18) -0.008(2)
C1 0.058(3) 0.044(4) 0.032(3) 0.002(2) 0.005(2) -0.012(3)
C2 0.055(3) 0.041(3) 0.030(3) 0.005(2) 0.013(2) -0.004(3)
C3 0.086(4) 0.065(4) 0.042(3) 0.011(3) 0.004(3) -0.026(3)
C4 0.082(4) 0.065(4) 0.035(3) 0.002(3) 0.015(3) -0.016(3)
C5 0.064(4) 0.048(4) 0.031(3) 0.007(3) -0.001(3) -0.021(3)
C6 0.053(4) 0.077(5) 0.045(3) 0.014(3) 0.008(3) -0.019(3)
C7 0.069(4) 0.122(7) 0.069(5) 0.008(4) 0.012(4) -0.038(4)
C8 0.090(6) 0.118(7) 0.064(5) 0.016(4) -0.002(4) -0.060(5)
C9 0.117(6) 0.066(5) 0.053(4) -0.001(3) -0.004(4) -0.045(4)
C10 0.074(4) 0.052(4) 0.044(3) 0.007(3) -0.002(3) -0.021(3)
C11 0.055(4) 0.113(6) 0.067(4) -0.007(4) 0.018(3) 0.000(4)
C12 0.065(4) 0.137(7) 0.108(6) 0.006(5) 0.030(4) 0.015(4)
C13 0.101(6) 0.204(9) 0.072(5) 0.007(5) 0.034(4) 0.012(6)
C14 0.104(5) 0.042(4) 0.063(4) -0.012(3) 0.007(4) -0.011(4)
C15 0.154(7) 0.077(5) 0.075(5) -0.001(4) -0.006(5) 0.029(5)
C16 0.157(7) 0.074(5) 0.074(5) -0.012(4) 0.025(5) 0.005(5)
C17 0.063(3) 0.042(4) 0.028(3) -0.003(2) 0.013(3) -0.007(3)
C18 0.063(4) 0.052(4) 0.041(3) -0.005(3) 0.013(3) -0.018(3)
C19 0.089(5) 0.070(5) 0.055(4) -0.010(3) 0.021(3) -0.031(4)
C20 0.134(6) 0.047(5) 0.064(4) -0.018(3) 0.045(4) -0.028(4)
C21 0.123(6) 0.048(4) 0.060(4) -0.003(3) 0.034(4) 0.008(4)
C22 0.085(4) 0.047(4) 0.042(3) -0.001(3) 0.023(3) 0.006(3)
C23 0.058(4) 0.065(4) 0.046(3) 0.000(3) 0.001(3) -0.008(3)
C24 0.082(4) 0.095(5) 0.080(5) 0.005(4) 0.022(4) 0.003(4)
C25 0.088(5) 0.105(6) 0.069(4) 0.009(4) -0.004(4) -0.007(4)
C26 0.087(5) 0.071(5) 0.057(4) -0.007(3) 0.018(4) 0.027(4)
C27 0.080(4) 0.135(7) 0.086(5) -0.007(5) 0.027(4) 0.004(4)
C28 0.147(7) 0.142(7) 0.096(6) 0.036(5) 0.035(5) 0.077(6)
C29 0.080(4) 0.054(4) 0.049(3) 0.011(3) 0.006(3) 0.019(3)
C30 0.112(6) 0.108(6) 0.087(5) 0.013(4) 0.031(4) 0.060(5)
C31 0.106(5) 0.090(6) 0.091(5) 0.022(4) 0.046(4) 0.040(4)
C32 0.109(5) 0.075(5) 0.089(5) 0.026(4) 0.059(4) 0.043(4)
C33 0.042(3) 0.038(3) 0.032(3) 0.001(2) 0.008(2) 0.004(2)
C34 0.051(3) 0.038(3) 0.028(3) 0.007(2) 0.000(2) -0.004(2)
C35 0.046(3) 0.062(4) 0.048(3) 0.007(3) 0.003(3) -0.006(3)
C36 0.053(4) 0.101(6) 0.061(4) 0.019(4) -0.002(3) -0.017(4)
C37 0.087(5) 0.107(6) 0.056(4) 0.019(4) -0.014(4) -0.049(4)
C38 0.132(6) 0.064(5) 0.037(3) -0.009(3) 0.003(4) -0.041(4)
C39 0.087(4) 0.048(4) 0.038(3) 0.000(3) 0.019(3) -0.012(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 1.841(4) . ?
Al1 N2 1.849(4) . ?
Al1 O1 1.937(3) . ?
Al1 C33 2.013(4) . ?
O1 C32 1.459(5) . ?
O1 C29 1.467(5) . ?
N1 C5 1.430(5) . ?
N1 C1 1.440(5) . ?
N2 C2 1.435(5) . ?
N2 C17 1.437(6) . ?
C1 C2 1.334(6) . ?
C1 C3 1.508(6) . ?
C2 C4 1.513(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.411(7) . ?
C5 C10 1.420(7) . ?
C6 C7 1.383(7) . ?
C6 C11 1.508(7) . ?
C7 C8 1.360(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.511(7) . ?
C11 C12 1.524(7) . ?
C11 C13 1.539(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.526(7) . ?
C14 C16 1.549(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(6) . ?
C17 C22 1.402(7) . ?
C18 C19 1.388(7) . ?
C18 C23 1.510(7) . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.504(7) . ?
C23 C24 1.533(7) . ?
C23 C25 1.540(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.504(7) . ?
C26 C28 1.531(8) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.502(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.473(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.441(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C33 1.362(8) 3_666 ?
C33 C34 1.498(6) . ?
C34 C35 1.388(6) . ?
C34 C39 1.393(6) . ?
C35 C36 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(7) . ?
C38 H38 0.9500 . ?
C39 H39 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
N1 Al1 N2 91.18(17) . . ?
N1 Al1 O1 101.62(17) . . ?
N2 Al1 O1 103.54(16) . . ?
N1 Al1 C33 121.21(18) . . ?
N2 Al1 C33 134.62(18) . . ?
O1 Al1 C33 100.03(16) . . ?
C32 O1 C29 108.7(4) . . ?
C32 O1 Al1 128.1(3) . . ?
C29 O1 Al1 121.2(3) . . ?
C5 N1 C1 114.3(4) . . ?
C5 N1 Al1 136.5(3) . . ?
C1 N1 Al1 106.2(3) . . ?
C2 N2 C17 117.6(3) . . ?
C2 N2 Al1 106.0(3) . . ?
C17 N2 Al1 136.3(3) . . ?
C2 C1 N1 116.7(4) . . ?
C2 C1 C3 123.9(4) . . ?
N1 C1 C3 118.5(4) . . ?
C1 C2 N2 117.2(4) . . ?
C1 C2 C4 123.1(4) . . ?
N2 C2 C4 119.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.6(5) . . ?
C6 C5 N1 120.9(5) . . ?
C10 C5 N1 119.5(5) . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 C11 118.3(6) . . ?
C5 C6 C11 123.6(5) . . ?
C8 C7 C6 122.7(7) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 122.0(6) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 118.2(6) . . ?
C9 C10 C14 119.9(6) . . ?
C5 C10 C14 121.7(5) . . ?
C6 C11 C12 112.3(5) . . ?
C6 C11 C13 111.4(5) . . ?
C12 C11 C13 109.6(5) . . ?
C6 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 110.4(5) . . ?
C10 C14 C16 115.0(5) . . ?
C15 C14 C16 109.4(5) . . ?
C10 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.2(5) . . ?
C18 C17 N2 120.1(5) . . ?
C22 C17 N2 119.7(5) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 C23 118.3(5) . . ?
C17 C18 C23 122.7(5) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 118.5(6) . . ?
C21 C22 C26 119.1(6) . . ?
C17 C22 C26 122.3(5) . . ?
C18 C23 C24 111.7(4) . . ?
C18 C23 C25 113.1(4) . . ?
C24 C23 C25 109.6(4) . . ?
C18 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 109.5(5) . . ?
C27 C26 C28 109.1(5) . . ?
C22 C26 C28 114.2(6) . . ?
C27 C26 H26 107.9 . . ?
C22 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 105.0(4) . . ?
O1 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O1 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C31 C30 C29 105.6(5) . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 106.0(5) . . ?
C32 C31 H31A 110.5 . . ?
C30 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 O1 107.1(4) . . ?
C31 C32 H32A 110.3 . . ?
O1 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
O1 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C33 C33 C34 118.7(5) 3_666 . ?
C33 C33 Al1 130.2(5) 3_666 . ?
C34 C33 Al1 110.5(3) . . ?
C35 C34 C39 117.7(4) . . ?
C35 C34 C33 121.4(4) . . ?
C39 C34 C33 120.9(4) . . ?
C36 C35 C34 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 120.1(6) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.8(6) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.049


data_3a
_database_code_depnum_ccdc_archive 'CCDC 923251'
#TrackingRef 'Al-alkynes-1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H116 Al2 N4'
_chemical_formula_weight         1343.86
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   24.135(4)
_cell_length_b                   12.756(2)
_cell_length_c                   27.140(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.968(2)
_cell_angle_gamma                90.00
_cell_volume                     7853(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      153(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  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25243
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6862
_reflns_number_gt                4195
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0120P)^2^+41.2666P] 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         6862
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.28716(5) 0.68480(9) -0.00728(5) 0.0206(3) Uani 1 1 d . . .
N1 N 0.36822(13) 0.6819(2) 0.02620(13) 0.0203(7) Uani 1 1 d . . .
N2 N 0.29070(14) 0.5368(2) 0.02408(13) 0.0210(8) Uani 1 1 d . . .
C1 C 0.37994(16) 0.5763(3) 0.00817(16) 0.0201(9) Uani 1 1 d . . .
C2 C 0.34235(17) 0.5016(3) 0.02921(16) 0.0209(9) Uani 1 1 d . . .
C3 C 0.44493(16) 0.5466(3) 0.02758(17) 0.0231(9) Uani 1 1 d . . .
H3A H 0.4667 0.5957 0.0132 0.035 Uiso 1 1 calc R . .
H3B H 0.4494 0.4753 0.0160 0.035 Uiso 1 1 calc R . .
H3C H 0.4605 0.5498 0.0660 0.035 Uiso 1 1 calc R . .
C4 C 0.36549(18) 0.3980(3) 0.05280(17) 0.0271(10) Uani 1 1 d . . .
H4A H 0.3982 0.4089 0.0858 0.041 Uiso 1 1 calc R . .
H4B H 0.3795 0.3583 0.0284 0.041 Uiso 1 1 calc R . .
H4C H 0.3340 0.3588 0.0597 0.041 Uiso 1 1 calc R . .
C5 C 0.41474(17) 0.7554(3) 0.04781(16) 0.0216(9) Uani 1 1 d . . .
C6 C 0.44576(17) 0.8027(3) 0.01736(17) 0.0234(9) Uani 1 1 d . . .
C7 C 0.48929(18) 0.8757(3) 0.04068(18) 0.0291(10) Uani 1 1 d . . .
H7 H 0.5099 0.9073 0.0203 0.035 Uiso 1 1 calc R . .
C8 C 0.50377(19) 0.9043(3) 0.09275(19) 0.0334(11) Uani 1 1 d . . .
H8 H 0.5341 0.9541 0.1080 0.040 Uiso 1 1 calc R . .
C9 C 0.47323(19) 0.8588(4) 0.12218(18) 0.0327(11) Uani 1 1 d . . .
H9 H 0.4826 0.8783 0.1579 0.039 Uiso 1 1 calc R . .
C10 C 0.42931(17) 0.7856(3) 0.10067(17) 0.0251(10) Uani 1 1 d . . .
C11 C 0.43026(17) 0.7812(3) -0.04023(17) 0.0257(10) Uani 1 1 d . . .
H11 H 0.4109 0.7108 -0.0472 0.031 Uiso 1 1 calc R . .
C12 C 0.4830(2) 0.7768(4) -0.0592(2) 0.0421(13) Uani 1 1 d . . .
H12A H 0.4998 0.8472 -0.0577 0.063 Uiso 1 1 calc R . .
H12B H 0.4702 0.7510 -0.0953 0.063 Uiso 1 1 calc R . .
H12C H 0.5130 0.7295 -0.0366 0.063 Uiso 1 1 calc R . .
C13 C 0.3851(2) 0.8611(4) -0.07207(19) 0.0394(12) Uani 1 1 d . . .
H13A H 0.3507 0.8605 -0.0606 0.059 Uiso 1 1 calc R . .
H13B H 0.3726 0.8428 -0.1093 0.059 Uiso 1 1 calc R . .
H13C H 0.4028 0.9311 -0.0667 0.059 Uiso 1 1 calc R . .
C14 C 0.39809(19) 0.7390(3) 0.13574(17) 0.0293(10) Uani 1 1 d . . .
H14 H 0.3640 0.6971 0.1128 0.035 Uiso 1 1 calc R . .
C15 C 0.3729(3) 0.8238(4) 0.1620(2) 0.0574(16) Uani 1 1 d . . .
H15A H 0.4053 0.8644 0.1862 0.086 Uiso 1 1 calc R . .
H15B H 0.3500 0.7907 0.1814 0.086 Uiso 1 1 calc R . .
H15C H 0.3473 0.8705 0.1352 0.086 Uiso 1 1 calc R . .
C16 C 0.4378(2) 0.6645(5) 0.1755(2) 0.0577(16) Uani 1 1 d . . .
H16A H 0.4509 0.6085 0.1573 0.087 Uiso 1 1 calc R . .
H16B H 0.4162 0.6340 0.1967 0.087 Uiso 1 1 calc R . .
H16C H 0.4722 0.7028 0.1984 0.087 Uiso 1 1 calc R . .
C17 C 0.24703(17) 0.4754(3) 0.03744(17) 0.0238(9) Uani 1 1 d . . .
C18 C 0.25086(19) 0.4653(3) 0.09013(18) 0.0289(10) Uani 1 1 d . . .
C19 C 0.2057(2) 0.4109(3) 0.1008(2) 0.0366(12) Uani 1 1 d . . .
H19 H 0.2072 0.4029 0.1360 0.044 Uiso 1 1 calc R . .
C20 C 0.1594(2) 0.3692(4) 0.0607(2) 0.0400(13) Uani 1 1 d . . .
H20 H 0.1290 0.3330 0.0686 0.048 Uiso 1 1 calc R . .
C21 C 0.15646(19) 0.3791(3) 0.0090(2) 0.0339(11) Uani 1 1 d . . .
H21 H 0.1240 0.3496 -0.0181 0.041 Uiso 1 1 calc R . .
C22 C 0.20017(17) 0.4315(3) -0.00392(18) 0.0270(10) Uani 1 1 d . . .
C23 C 0.3001(2) 0.5122(4) 0.13565(18) 0.0335(11) Uani 1 1 d . . .
H23 H 0.3302 0.5421 0.1218 0.040 Uiso 1 1 calc R . .
C24 C 0.3301(2) 0.4291(4) 0.1765(2) 0.0512(14) Uani 1 1 d . . .
H24A H 0.3025 0.4040 0.1932 0.077 Uiso 1 1 calc R . .
H24B H 0.3648 0.4596 0.2031 0.077 Uiso 1 1 calc R . .
H24C H 0.3424 0.3702 0.1593 0.077 Uiso 1 1 calc R . .
C25 C 0.2766(2) 0.6014(4) 0.1608(2) 0.0462(13) Uani 1 1 d . . .
H25A H 0.2446 0.5750 0.1719 0.069 Uiso 1 1 calc R . .
H25B H 0.2617 0.6579 0.1352 0.069 Uiso 1 1 calc R . .
H25C H 0.3085 0.6283 0.1913 0.069 Uiso 1 1 calc R . .
C26 C 0.19893(19) 0.4351(3) -0.06022(18) 0.0317(11) Uani 1 1 d . . .
H26 H 0.2128 0.5061 -0.0664 0.038 Uiso 1 1 calc R . .
C27 C 0.13803(19) 0.4183(4) -0.1006(2) 0.0450(13) Uani 1 1 d . . .
H27A H 0.1256 0.3458 -0.0986 0.068 Uiso 1 1 calc R . .
H27B H 0.1393 0.4320 -0.1357 0.068 Uiso 1 1 calc R . .
H27C H 0.1100 0.4663 -0.0934 0.068 Uiso 1 1 calc R . .
C28 C 0.2415(2) 0.3538(4) -0.0693(2) 0.0387(12) Uani 1 1 d . . .
H28C H 0.2817 0.3688 -0.0459 0.058 Uiso 1 1 calc R . .
H28B H 0.2399 0.3574 -0.1058 0.058 Uiso 1 1 calc R . .
H28A H 0.2300 0.2835 -0.0619 0.058 Uiso 1 1 calc R . .
C29 C 0.29753(17) 0.6247(3) -0.07133(17) 0.0244(9) Uani 1 1 d . . .
H29 H 0.2719 0.6322 -0.1066 0.029 Uiso 1 1 calc R . .
C30 C 0.34815(17) 0.5718(3) -0.05406(16) 0.0221(9) Uani 1 1 d . . .
C31 C 0.37402(17) 0.5146(3) -0.08899(17) 0.0260(10) Uani 1 1 d . . .
C32 C 0.39269(18) 0.4106(3) -0.08168(18) 0.0309(10) Uani 1 1 d . . .
H32 H 0.3912 0.3735 -0.0518 0.037 Uiso 1 1 calc R . .
C33 C 0.4135(2) 0.3603(4) -0.11724(19) 0.0385(12) Uani 1 1 d . . .
H33 H 0.4261 0.2894 -0.1114 0.046 Uiso 1 1 calc R . .
C34 C 0.4158(2) 0.4123(4) -0.1611(2) 0.0442(13) Uani 1 1 d . . .
H34 H 0.4294 0.3773 -0.1857 0.053 Uiso 1 1 calc R . .
C35 C 0.3983(2) 0.5161(4) -0.16864(19) 0.0413(13) Uani 1 1 d . . .
H35 H 0.4001 0.5530 -0.1984 0.050 Uiso 1 1 calc R . .
C36 C 0.37788(19) 0.5664(4) -0.13280(17) 0.0315(11) Uani 1 1 d . . .
H36 H 0.3663 0.6379 -0.1383 0.038 Uiso 1 1 calc R . .
C37 C 0.5000 0.3918(9) 0.2500 0.082(3) Uani 1 2 d S . .
H37 H 0.5000 0.4663 0.2500 0.099 Uiso 1 2 calc SR . .
C38 C 0.4911(3) 0.3381(7) 0.2051(3) 0.081(2) Uani 1 1 d . . .
H38 H 0.4849 0.3754 0.1734 0.097 Uiso 1 1 calc R . .
C39 C 0.4908(2) 0.2302(6) 0.2045(2) 0.0585(16) Uani 1 1 d . . .
H39 H 0.4843 0.1939 0.1724 0.070 Uiso 1 1 calc R . .
C40 C 0.5000 0.1745(7) 0.2500 0.054(2) Uani 1 2 d S . .
C41 C 0.5000 0.0564(8) 0.2500 0.106(4) Uani 1 2 d S . .
H41A H 0.5225 0.0308 0.2285 0.158 Uiso 0.50 1 calc PR . .
H41B H 0.4593 0.0308 0.2356 0.158 Uiso 0.50 1 calc PR . .
H41C H 0.5182 0.0308 0.2860 0.158 Uiso 0.50 1 calc PR . .
C42 C 0.1748(6) 0.3363(6) 0.7581(5) 0.178(7) Uani 1 1 d . . .
H42A H 0.1420 0.3218 0.7707 0.267 Uiso 1 1 calc R . .
H42B H 0.2117 0.3120 0.7841 0.267 Uiso 1 1 calc R . .
H42C H 0.1681 0.2994 0.7249 0.267 Uiso 1 1 calc R . .
C43 C 0.1781(3) 0.4404(5) 0.7506(2) 0.193(7) Uani 1 1 d G . .
C44 C 0.13324(19) 0.4956(6) 0.71369(19) 0.086(2) Uani 1 1 d G . .
H44 H 0.0981 0.4606 0.6934 0.103 Uiso 1 1 calc R . .
C45 C 0.1398(2) 0.6021(6) 0.70637(19) 0.111(3) Uani 1 1 d G . .
H45 H 0.1092 0.6399 0.6811 0.133 Uiso 1 1 calc R . .
C46 C 0.1912(3) 0.6534(5) 0.7360(2) 0.139(5) Uani 1 1 d G . .
H46 H 0.1957 0.7262 0.7310 0.167 Uiso 1 1 calc R . .
C47 C 0.2361(2) 0.5981(6) 0.7730(2) 0.184(8) Uani 1 1 d G . .
H47 H 0.2712 0.6332 0.7932 0.220 Uiso 1 1 calc R . .
C48 C 0.2295(2) 0.4916(6) 0.78028(18) 0.135(5) Uani 1 1 d G . .
H48 H 0.2601 0.4539 0.8055 0.162 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 0.0170(6) 0.0238(7) 0.0233(7) 0.0009(5) 0.0098(5) 0.0020(5)
N1 0.0157(17) 0.0218(18) 0.0261(19) -0.0046(15) 0.0107(14) 0.0018(14)
N2 0.0212(18) 0.0212(18) 0.025(2) -0.0006(15) 0.0140(15) 0.0003(14)
C1 0.021(2) 0.020(2) 0.022(2) 0.0003(17) 0.0100(17) 0.0017(16)
C2 0.021(2) 0.023(2) 0.021(2) -0.0016(17) 0.0101(18) 0.0000(17)
C3 0.015(2) 0.026(2) 0.030(2) -0.0008(19) 0.0097(18) 0.0009(16)
C4 0.025(2) 0.026(2) 0.035(3) 0.006(2) 0.017(2) 0.0023(18)
C5 0.018(2) 0.021(2) 0.027(2) 0.0007(18) 0.0098(18) 0.0024(16)
C6 0.019(2) 0.023(2) 0.030(2) 0.0021(19) 0.0098(18) 0.0024(17)
C7 0.027(2) 0.029(2) 0.034(3) 0.004(2) 0.015(2) -0.0031(19)
C8 0.030(3) 0.029(3) 0.041(3) -0.007(2) 0.012(2) -0.0072(19)
C9 0.030(3) 0.038(3) 0.030(3) -0.008(2) 0.009(2) -0.002(2)
C10 0.021(2) 0.028(2) 0.029(3) -0.0007(19) 0.0111(19) 0.0023(17)
C11 0.022(2) 0.029(2) 0.030(3) 0.0032(19) 0.0145(19) -0.0015(17)
C12 0.039(3) 0.050(3) 0.049(3) 0.000(3) 0.030(2) -0.004(2)
C13 0.043(3) 0.044(3) 0.032(3) 0.009(2) 0.014(2) 0.005(2)
C14 0.029(2) 0.035(3) 0.026(2) -0.002(2) 0.012(2) -0.0029(19)
C15 0.074(4) 0.055(4) 0.068(4) -0.011(3) 0.056(3) -0.005(3)
C16 0.045(3) 0.087(5) 0.047(3) 0.026(3) 0.022(3) 0.008(3)
C17 0.022(2) 0.017(2) 0.038(3) 0.0043(19) 0.018(2) 0.0027(16)
C18 0.031(2) 0.025(2) 0.040(3) 0.004(2) 0.023(2) 0.0044(18)
C19 0.042(3) 0.029(3) 0.053(3) 0.009(2) 0.036(3) 0.003(2)
C20 0.033(3) 0.028(3) 0.074(4) 0.003(3) 0.038(3) -0.003(2)
C21 0.024(2) 0.029(3) 0.053(3) 0.000(2) 0.018(2) -0.0007(19)
C22 0.021(2) 0.023(2) 0.039(3) -0.001(2) 0.014(2) 0.0029(17)
C23 0.039(3) 0.041(3) 0.029(3) 0.009(2) 0.022(2) 0.003(2)
C24 0.047(3) 0.067(4) 0.045(3) 0.017(3) 0.023(3) 0.005(3)
C25 0.047(3) 0.057(3) 0.043(3) -0.009(3) 0.026(3) -0.005(3)
C26 0.031(2) 0.023(2) 0.040(3) 0.003(2) 0.012(2) -0.0027(19)
C27 0.028(3) 0.051(3) 0.048(3) -0.004(3) 0.002(2) -0.005(2)
C28 0.036(3) 0.041(3) 0.042(3) -0.009(2) 0.017(2) -0.003(2)
C29 0.023(2) 0.027(2) 0.024(2) -0.0010(19) 0.0083(19) -0.0027(18)
C30 0.024(2) 0.022(2) 0.023(2) -0.0012(18) 0.0116(18) -0.0018(17)
C31 0.020(2) 0.033(2) 0.027(2) -0.007(2) 0.0090(19) 0.0004(18)
C32 0.031(2) 0.032(3) 0.034(3) -0.006(2) 0.018(2) -0.0002(19)
C33 0.034(3) 0.046(3) 0.039(3) -0.014(2) 0.017(2) 0.005(2)
C34 0.035(3) 0.066(4) 0.038(3) -0.021(3) 0.021(2) 0.004(2)
C35 0.040(3) 0.064(4) 0.024(3) -0.007(2) 0.017(2) -0.004(2)
C36 0.035(3) 0.037(3) 0.026(3) -0.001(2) 0.016(2) -0.001(2)
C37 0.055(6) 0.070(7) 0.108(10) 0.000 0.011(6) 0.000
C38 0.048(4) 0.104(7) 0.082(6) 0.043(5) 0.010(4) -0.006(4)
C39 0.048(4) 0.093(5) 0.038(3) -0.007(3) 0.019(3) -0.011(3)
C40 0.048(5) 0.060(5) 0.065(6) 0.000 0.033(4) 0.000
C41 0.118(9) 0.065(7) 0.173(13) 0.000 0.101(9) 0.000
C42 0.370(18) 0.043(5) 0.250(14) -0.008(6) 0.272(14) -0.012(7)
C43 0.116(9) 0.41(2) 0.088(8) -0.043(12) 0.077(7) 0.039(13)
C44 0.061(5) 0.151(8) 0.054(5) 0.004(5) 0.032(4) 0.007(5)
C45 0.082(6) 0.187(11) 0.087(6) -0.032(7) 0.059(5) -0.045(6)
C46 0.220(12) 0.113(8) 0.158(10) -0.068(7) 0.159(10) -0.082(8)
C47 0.053(6) 0.43(3) 0.048(5) -0.013(10) -0.003(4) 0.066(9)
C48 0.075(6) 0.273(14) 0.086(7) -0.117(8) 0.065(5) -0.104(8)
_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 1.855(3) . ?
Al1 C29 1.992(4) . ?
Al1 N2 2.060(3) . ?
Al1 Al1 2.574(2) 7_565 ?
N1 C5 1.426(5) . ?
N1 C1 1.492(5) . ?
N2 C2 1.287(5) . ?
N2 C17 1.455(5) . ?
C1 C3 1.522(5) . ?
C1 C2 1.553(5) . ?
C1 C30 1.600(6) . ?
C2 C4 1.491(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.409(6) . ?
C5 C6 1.425(6) . ?
C6 C7 1.385(6) . ?
C6 C11 1.503(6) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.522(6) . ?
C11 C13 1.527(6) . ?
C11 C12 1.528(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.511(6) . ?
C14 C15 1.531(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.407(6) . ?
C17 C22 1.409(6) . ?
C18 C19 1.403(6) . ?
C18 C23 1.515(6) . ?
C19 C20 1.373(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.518(6) . ?
C23 C24 1.526(6) . ?
C23 C25 1.532(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.519(6) . ?
C26 C28 1.537(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C29 C30 1.333(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.492(6) . ?
C31 C36 1.391(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.350(9) . ?
C37 C38 1.350(9) 2_655 ?
C37 H37 0.9500 . ?
C38 C39 1.376(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(7) . ?
C39 H39 0.9500 . ?
C40 C39 1.376(7) 2_655 ?
C40 C41 1.507(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.350(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 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
N1 Al1 C29 89.65(16) . . ?
N1 Al1 N2 83.75(14) . . ?
C29 Al1 N2 90.47(16) . . ?
N1 Al1 Al1 127.72(13) . 7_565 ?
C29 Al1 Al1 133.19(14) . 7_565 ?
N2 Al1 Al1 117.47(11) . 7_565 ?
C5 N1 C1 121.2(3) . . ?
C5 N1 Al1 137.6(3) . . ?
C1 N1 Al1 98.3(2) . . ?
C2 N2 C17 122.8(3) . . ?
C2 N2 Al1 105.5(3) . . ?
C17 N2 Al1 131.7(2) . . ?
N1 C1 C3 113.6(3) . . ?
N1 C1 C2 103.5(3) . . ?
C3 C1 C2 112.5(3) . . ?
N1 C1 C30 107.6(3) . . ?
C3 C1 C30 115.0(3) . . ?
C2 C1 C30 103.7(3) . . ?
N2 C2 C4 124.3(4) . . ?
N2 C2 C1 114.3(3) . . ?
C4 C2 C1 121.4(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.5(4) . . ?
C10 C5 N1 119.1(3) . . ?
C6 C5 N1 122.4(4) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 C11 118.6(4) . . ?
C5 C6 C11 122.2(4) . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 C14 118.1(4) . . ?
C5 C10 C14 121.7(4) . . ?
C6 C11 C13 110.0(4) . . ?
C6 C11 C12 114.6(4) . . ?
C13 C11 C12 110.5(4) . . ?
C6 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C10 111.3(4) . . ?
C16 C14 C15 111.6(4) . . ?
C10 C14 C15 112.1(4) . . ?
C16 C14 H14 107.2 . . ?
C10 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.0(4) . . ?
C18 C17 N2 120.0(4) . . ?
C22 C17 N2 117.9(4) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 C23 118.4(4) . . ?
C17 C18 C23 123.6(4) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 117.4(4) . . ?
C21 C22 C26 120.8(4) . . ?
C17 C22 C26 121.6(4) . . ?
C18 C23 C24 111.3(4) . . ?
C18 C23 C25 110.4(4) . . ?
C24 C23 C25 110.4(4) . . ?
C18 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.8(4) . . ?
C22 C26 C28 110.9(4) . . ?
C27 C26 C28 109.0(4) . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C30 C29 Al1 105.1(3) . . ?
C30 C29 H29 127.4 . . ?
Al1 C29 H29 127.4 . . ?
C29 C30 C31 123.8(4) . . ?
C29 C30 C1 113.9(3) . . ?
C31 C30 C1 122.3(3) . . ?
C36 C31 C32 117.5(4) . . ?
C36 C31 C30 118.4(4) . . ?
C32 C31 C30 124.1(4) . . ?
C33 C32 C31 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 121.5(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C38 C37 C38 119.0(11) . 2_655 ?
C38 C37 H37 120.5 . . ?
C38 C37 H37 120.5 2_655 . ?
C37 C38 C39 121.1(8) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C39 117.8(8) . 2_655 ?
C39 C40 C41 121.1(4) . . ?
C39 C40 C41 121.1(4) 2_655 . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C43 C44 122.4(8) . . ?
C42 C43 C48 117.6(8) . . ?
C44 C43 C48 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.077


data_1
_database_code_depnum_ccdc_archive 'CCDC 923252'
#TrackingRef '923252-revised.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H112 Al2 N4'
_chemical_formula_weight         1279.78
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   19.133(4)
_cell_length_b                   18.651(4)
_cell_length_c                   20.965(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.545(3)
_cell_angle_gamma                90.00
_cell_volume                     7446(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(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  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23989
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.07
_reflns_number_total             6573
_reflns_number_gt                4281
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0300P)^2^+12.0677P] 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         6573
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.06796(4) 0.08831(4) 0.26206(4) 0.01955(18) Uani 1 1 d . . .
N1 N 0.13232(10) 0.02292(10) 0.23248(10) 0.0197(5) Uani 1 1 d . . .
N2 N 0.13104(10) 0.16200(10) 0.22121(10) 0.0206(5) Uani 1 1 d . . .
C1 C 0.19752(13) 0.05880(14) 0.25726(14) 0.0295(7) Uani 1 1 d . . .
C2 C 0.19455(13) 0.13473(14) 0.23090(14) 0.0289(6) Uani 1 1 d . . .
C3 C 0.26370(13) 0.01863(14) 0.24434(14) 0.0309(7) Uani 1 1 d . . .
H3A H 0.2622 -0.0300 0.2619 0.046 Uiso 1 1 calc R . .
H3B H 0.3049 0.0439 0.2647 0.046 Uiso 1 1 calc R . .
H3C H 0.2668 0.0160 0.1980 0.046 Uiso 1 1 calc R . .
C4 C 0.26028(13) 0.17459(14) 0.22292(15) 0.0343(7) Uani 1 1 d . . .
H4A H 0.2487 0.2228 0.2065 0.051 Uiso 1 1 calc R . .
H4B H 0.2872 0.1490 0.1926 0.051 Uiso 1 1 calc R . .
H4C H 0.2884 0.1783 0.2644 0.051 Uiso 1 1 calc R . .
C5 C 0.13206(11) -0.05044(12) 0.21195(12) 0.0191(5) Uani 1 1 d . . .
C6 C 0.13178(12) -0.06716(13) 0.14629(13) 0.0222(6) Uani 1 1 d . . .
C7 C 0.12307(13) -0.13807(14) 0.12660(13) 0.0279(6) Uani 1 1 d . . .
H7 H 0.1220 -0.1491 0.0823 0.033 Uiso 1 1 calc R . .
C8 C 0.11601(13) -0.19259(14) 0.16952(14) 0.0289(6) Uani 1 1 d . . .
H8 H 0.1089 -0.2405 0.1550 0.035 Uiso 1 1 calc R . .
C9 C 0.11931(13) -0.17685(13) 0.23417(13) 0.0270(6) Uani 1 1 d . . .
H9 H 0.1154 -0.2146 0.2640 0.032 Uiso 1 1 calc R . .
C10 C 0.12821(12) -0.10685(13) 0.25638(12) 0.0221(6) Uani 1 1 d . . .
C11 C 0.14010(13) -0.01028(14) 0.09588(13) 0.0279(6) Uani 1 1 d . . .
H11 H 0.1525 0.0359 0.1185 0.034 Uiso 1 1 calc R . .
C12 C 0.07106(15) 0.00080(17) 0.05435(15) 0.0462(8) Uani 1 1 d . . .
H12A H 0.0550 -0.0451 0.0355 0.069 Uiso 1 1 calc R . .
H12B H 0.0781 0.0350 0.0201 0.069 Uiso 1 1 calc R . .
H12C H 0.0357 0.0196 0.0808 0.069 Uiso 1 1 calc R . .
C13 C 0.19917(16) -0.02846(17) 0.05425(15) 0.0426(8) Uani 1 1 d . . .
H13A H 0.2426 -0.0375 0.0818 0.064 Uiso 1 1 calc R . .
H13B H 0.2062 0.0118 0.0256 0.064 Uiso 1 1 calc R . .
H13C H 0.1864 -0.0714 0.0288 0.064 Uiso 1 1 calc R . .
C14 C 0.13374(13) -0.09285(14) 0.32792(12) 0.0268(6) Uani 1 1 d . . .
H14 H 0.1511 -0.0426 0.3351 0.032 Uiso 1 1 calc R . .
C15 C 0.06248(15) -0.09771(18) 0.35350(15) 0.0433(8) Uani 1 1 d . . .
H15A H 0.0306 -0.0625 0.3315 0.065 Uiso 1 1 calc R . .
H15B H 0.0674 -0.0877 0.3996 0.065 Uiso 1 1 calc R . .
H15C H 0.0433 -0.1460 0.3460 0.065 Uiso 1 1 calc R . .
C16 C 0.18704(16) -0.14291(15) 0.36483(14) 0.0381(7) Uani 1 1 d . . .
H16A H 0.1689 -0.1921 0.3629 0.057 Uiso 1 1 calc R . .
H16B H 0.1946 -0.1275 0.4096 0.057 Uiso 1 1 calc R . .
H16C H 0.2316 -0.1411 0.3455 0.057 Uiso 1 1 calc R . .
C17 C 0.12168(12) 0.23507(13) 0.19804(13) 0.0223(6) Uani 1 1 d . . .
C18 C 0.12541(12) 0.29189(13) 0.24232(13) 0.0223(6) Uani 1 1 d . . .
C19 C 0.11346(13) 0.36106(13) 0.21853(15) 0.0301(7) Uani 1 1 d . . .
H19 H 0.1145 0.4001 0.2477 0.036 Uiso 1 1 calc R . .
C20 C 0.10029(14) 0.37441(14) 0.15414(15) 0.0330(7) Uani 1 1 d . . .
H20 H 0.0930 0.4221 0.1390 0.040 Uiso 1 1 calc R . .
C21 C 0.09773(14) 0.31802(15) 0.11179(14) 0.0334(7) Uani 1 1 d . . .
H21 H 0.0893 0.3275 0.0672 0.040 Uiso 1 1 calc R . .
C22 C 0.10708(13) 0.24743(14) 0.13240(13) 0.0271(6) Uani 1 1 d . . .
C23 C 0.13896(13) 0.27911(13) 0.31350(13) 0.0261(6) Uani 1 1 d . . .
H23 H 0.1639 0.2321 0.3197 0.031 Uiso 1 1 calc R . .
C24 C 0.18551(16) 0.33630(15) 0.34824(15) 0.0420(8) Uani 1 1 d . . .
H24A H 0.2286 0.3417 0.3270 0.063 Uiso 1 1 calc R . .
H24B H 0.1975 0.3218 0.3929 0.063 Uiso 1 1 calc R . .
H24C H 0.1603 0.3821 0.3471 0.063 Uiso 1 1 calc R . .
C25 C 0.06967(15) 0.27274(16) 0.34309(15) 0.0398(7) Uani 1 1 d . . .
H25A H 0.0436 0.3179 0.3371 0.060 Uiso 1 1 calc R . .
H25B H 0.0789 0.2626 0.3890 0.060 Uiso 1 1 calc R . .
H25C H 0.0418 0.2337 0.3222 0.060 Uiso 1 1 calc R . .
C26 C 0.10332(15) 0.18685(16) 0.08361(14) 0.0368(7) Uani 1 1 d . . .
H26 H 0.0981 0.1409 0.1073 0.044 Uiso 1 1 calc R . .
C27 C 0.04104(17) 0.19309(17) 0.03307(15) 0.0460(8) Uani 1 1 d . . .
H27A H -0.0027 0.1913 0.0538 0.069 Uiso 1 1 calc R . .
H27B H 0.0420 0.1533 0.0026 0.069 Uiso 1 1 calc R . .
H27C H 0.0437 0.2387 0.0102 0.069 Uiso 1 1 calc R . .
C28 C 0.17224(17) 0.1829(2) 0.05236(16) 0.0570(10) Uani 1 1 d . . .
H28A H 0.1804 0.2285 0.0312 0.085 Uiso 1 1 calc R . .
H28B H 0.1694 0.1442 0.0206 0.085 Uiso 1 1 calc R . .
H28C H 0.2111 0.1733 0.0853 0.085 Uiso 1 1 calc R . .
C29 C 0.12731(12) 0.09700(13) 0.34586(12) 0.0220(6) Uani 1 1 d . . .
H29 H 0.1121 0.1095 0.3862 0.026 Uiso 1 1 calc R . .
C30 C 0.19215(14) 0.08169(15) 0.33333(13) 0.0310(7) Uani 1 1 d . . .
C31 C 0.25703(13) 0.08694(16) 0.37920(12) 0.0300(6) Uani 1 1 d . . .
C32 C 0.27868(15) 0.15259(16) 0.40582(14) 0.0370(7) Uani 1 1 d . . .
H32 H 0.2516 0.1942 0.3947 0.044 Uiso 1 1 calc R . .
C33 C 0.33929(15) 0.15889(15) 0.44856(14) 0.0360(7) Uani 1 1 d . . .
H33 H 0.3530 0.2046 0.4654 0.043 Uiso 1 1 calc R . .
C34 C 0.37930(14) 0.09950(15) 0.46641(13) 0.0305(6) Uani 1 1 d . . .
C35 C 0.35603(14) 0.03355(15) 0.44158(13) 0.0326(7) Uani 1 1 d . . .
H35 H 0.3817 -0.0085 0.4544 0.039 Uiso 1 1 calc R . .
C36 C 0.29677(14) 0.02744(16) 0.39880(13) 0.0334(7) Uani 1 1 d . . .
H36 H 0.2830 -0.0185 0.3825 0.040 Uiso 1 1 calc R . .
C37 C 0.44702(15) 0.10508(16) 0.50912(14) 0.0402(8) Uani 1 1 d . . .
H37A H 0.4798 0.1362 0.4889 0.060 Uiso 1 1 calc R . .
H37B H 0.4677 0.0573 0.5157 0.060 Uiso 1 1 calc R . .
H37C H 0.4377 0.1255 0.5505 0.060 Uiso 1 1 calc R . .
C38 C -0.05710(16) 0.6073(2) 0.30758(16) 0.0557(10) Uani 1 1 d . . .
H38A H -0.0952 0.6105 0.3355 0.084 Uiso 1 1 calc R . .
H38B H -0.0622 0.5632 0.2822 0.084 Uiso 1 1 calc R . .
H38C H -0.0591 0.6488 0.2788 0.084 Uiso 1 1 calc R . .
C39 C 0.01190(15) 0.60659(17) 0.34767(15) 0.0402(8) Uani 1 1 d . . .
C40 C 0.04672(16) 0.54263(17) 0.36255(16) 0.0467(8) Uani 1 1 d . . .
H40 H 0.0269 0.4988 0.3462 0.056 Uiso 1 1 calc R . .
C41 C 0.10952(17) 0.54169(19) 0.40062(17) 0.0523(9) Uani 1 1 d . . .
H41 H 0.1325 0.4973 0.4103 0.063 Uiso 1 1 calc R . .
C42 C 0.13928(17) 0.60426(19) 0.42471(17) 0.0521(9) Uani 1 1 d . . .
H42 H 0.1822 0.6034 0.4515 0.062 Uiso 1 1 calc R . .
C43 C 0.10632(18) 0.66766(18) 0.40963(16) 0.0501(9) Uani 1 1 d . . .
H43 H 0.1269 0.7113 0.4256 0.060 Uiso 1 1 calc R . .
C44 C 0.04350(17) 0.66918(17) 0.37152(15) 0.0451(8) Uani 1 1 d . . .
H44 H 0.0214 0.7139 0.3614 0.054 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 0.0167(4) 0.0209(4) 0.0209(4) 0.0002(3) 0.0014(3) 0.0004(3)
N1 0.0158(10) 0.0187(10) 0.0237(12) -0.0020(9) -0.0035(9) -0.0004(8)
N2 0.0177(11) 0.0164(10) 0.0269(13) -0.0006(9) -0.0012(9) 0.0008(8)
C1 0.0162(13) 0.0232(14) 0.0489(19) 0.0042(13) 0.0015(12) 0.0012(11)
C2 0.0215(14) 0.0246(14) 0.0402(18) -0.0054(12) 0.0005(12) -0.0008(11)
C3 0.0192(14) 0.0238(14) 0.0491(19) -0.0016(13) 0.0001(13) 0.0008(11)
C4 0.0191(14) 0.0244(14) 0.059(2) 0.0047(14) 0.0048(13) -0.0013(11)
C5 0.0099(11) 0.0201(13) 0.0266(15) -0.0008(11) -0.0014(10) 0.0008(10)
C6 0.0153(12) 0.0218(13) 0.0288(16) 0.0007(11) -0.0012(11) -0.0006(10)
C7 0.0243(14) 0.0325(15) 0.0266(16) -0.0088(13) 0.0011(11) -0.0003(12)
C8 0.0265(14) 0.0217(14) 0.0385(18) -0.0061(13) 0.0029(12) -0.0003(11)
C9 0.0249(14) 0.0211(13) 0.0352(17) 0.0018(12) 0.0042(12) -0.0001(11)
C10 0.0162(12) 0.0230(14) 0.0269(15) -0.0009(11) 0.0014(10) 0.0034(10)
C11 0.0269(14) 0.0331(15) 0.0231(15) 0.0009(12) -0.0013(12) -0.0019(12)
C12 0.0391(18) 0.0501(19) 0.046(2) 0.0156(16) -0.0136(15) -0.0058(15)
C13 0.0488(19) 0.0458(18) 0.0356(19) 0.0018(15) 0.0161(15) -0.0027(15)
C14 0.0327(15) 0.0215(13) 0.0263(15) 0.0015(12) 0.0038(12) -0.0007(12)
C15 0.0376(17) 0.057(2) 0.0369(19) 0.0001(16) 0.0137(14) 0.0045(16)
C16 0.0435(18) 0.0375(16) 0.0317(18) 0.0018(14) -0.0042(14) 0.0012(14)
C17 0.0133(12) 0.0195(13) 0.0349(17) 0.0022(12) 0.0059(11) -0.0004(10)
C18 0.0116(12) 0.0210(13) 0.0346(17) 0.0015(12) 0.0040(11) -0.0017(10)
C19 0.0229(14) 0.0179(13) 0.049(2) -0.0010(13) 0.0025(13) -0.0013(11)
C20 0.0263(15) 0.0235(14) 0.049(2) 0.0118(14) 0.0043(13) 0.0001(12)
C21 0.0280(15) 0.0372(17) 0.0355(18) 0.0137(14) 0.0057(13) 0.0062(13)
C22 0.0227(14) 0.0293(15) 0.0304(17) 0.0036(12) 0.0076(12) 0.0047(11)
C23 0.0233(14) 0.0206(13) 0.0340(17) -0.0024(12) 0.0006(12) 0.0008(11)
C24 0.0406(18) 0.0347(16) 0.048(2) -0.0071(15) -0.0093(15) -0.0059(14)
C25 0.0337(16) 0.0459(18) 0.041(2) -0.0006(15) 0.0082(14) -0.0007(14)
C26 0.0481(18) 0.0359(16) 0.0272(17) 0.0026(13) 0.0083(14) 0.0140(14)
C27 0.0512(19) 0.0478(19) 0.038(2) -0.0080(15) -0.0020(15) 0.0126(16)
C28 0.048(2) 0.086(3) 0.037(2) -0.0057(19) 0.0049(16) 0.0275(19)
C29 0.0272(14) 0.0226(13) 0.0171(14) -0.0011(11) 0.0061(11) 0.0012(11)
C30 0.0261(14) 0.0457(17) 0.0211(15) 0.0011(13) 0.0014(12) -0.0008(13)
C31 0.0234(14) 0.0457(17) 0.0208(15) -0.0022(13) 0.0028(11) -0.0054(13)
C32 0.0371(17) 0.0419(17) 0.0309(17) 0.0018(14) -0.0030(13) 0.0107(14)
C33 0.0420(17) 0.0349(16) 0.0296(17) -0.0040(13) -0.0046(13) -0.0013(14)
C34 0.0271(14) 0.0428(17) 0.0210(15) -0.0039(13) 0.0001(11) -0.0027(13)
C35 0.0341(16) 0.0355(16) 0.0267(16) -0.0005(13) -0.0047(13) 0.0049(13)
C36 0.0350(16) 0.0382(16) 0.0255(16) 0.0007(13) -0.0048(13) -0.0046(13)
C37 0.0343(16) 0.0492(19) 0.0349(18) -0.0050(15) -0.0072(13) -0.0029(14)
C38 0.0375(18) 0.084(3) 0.046(2) -0.0007(19) 0.0039(16) -0.0012(18)
C39 0.0358(17) 0.052(2) 0.0342(18) -0.0004(15) 0.0078(14) -0.0037(15)
C40 0.0427(19) 0.0415(19) 0.056(2) -0.0048(16) 0.0055(16) -0.0031(15)
C41 0.0393(19) 0.052(2) 0.066(3) 0.0056(18) 0.0073(17) 0.0027(16)
C42 0.0370(18) 0.072(3) 0.047(2) 0.0059(19) 0.0044(15) -0.0112(18)
C43 0.051(2) 0.050(2) 0.050(2) -0.0071(17) 0.0115(17) -0.0178(17)
C44 0.050(2) 0.0423(18) 0.045(2) 0.0015(16) 0.0125(16) 0.0009(16)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.881(2) . ?
Al1 C29 2.004(3) . ?
Al1 N2 2.068(2) . ?
Al1 Al1 2.6006(15) 2 ?
N1 C5 1.434(3) . ?
N1 C1 1.466(3) . ?
N2 C2 1.315(3) . ?
N2 C17 1.452(3) . ?
C1 C3 1.518(3) . ?
C1 C2 1.519(4) . ?
C1 C30 1.664(4) . ?
C2 C4 1.484(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.411(4) . ?
C5 C10 1.412(3) . ?
C6 C7 1.391(3) . ?
C6 C11 1.517(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.516(4) . ?
C11 C12 1.524(4) . ?
C11 C13 1.531(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.515(4) . ?
C14 C16 1.536(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.397(4) . ?
C17 C18 1.406(4) . ?
C18 C19 1.394(3) . ?
C18 C23 1.509(4) . ?
C19 C20 1.372(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.521(4) . ?
C23 C25 1.522(4) . ?
C23 C24 1.528(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(4) . ?
C26 C28 1.530(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.324(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.498(4) . ?
C31 C36 1.385(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.400(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(4) . ?
C34 C37 1.506(4) . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.495(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.386(4) . ?
C39 C40 1.387(4) . ?
C40 C41 1.377(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.363(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(4) . ?
C43 H43 0.9500 . ?
C44 H44 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
N1 Al1 C29 90.45(10) . . ?
N1 Al1 N2 82.38(8) . . ?
C29 Al1 N2 90.31(9) . . ?
N1 Al1 Al1 127.61(7) . 2 ?
C29 Al1 Al1 129.91(9) . 2 ?
N2 Al1 Al1 122.14(6) . 2 ?
C5 N1 C1 121.34(19) . . ?
C5 N1 Al1 137.25(16) . . ?
C1 N1 Al1 98.56(15) . . ?
C2 N2 C17 119.8(2) . . ?
C2 N2 Al1 104.27(16) . . ?
C17 N2 Al1 134.74(16) . . ?
N1 C1 C3 114.0(2) . . ?
N1 C1 C2 107.2(2) . . ?
C3 C1 C2 113.4(2) . . ?
N1 C1 C30 109.1(2) . . ?
C3 C1 C30 115.3(2) . . ?
C2 C1 C30 96.1(2) . . ?
N2 C2 C4 124.7(2) . . ?
N2 C2 C1 114.7(2) . . ?
C4 C2 C1 120.4(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 118.9(2) . . ?
C6 C5 N1 120.2(2) . . ?
C10 C5 N1 120.8(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 C11 118.4(2) . . ?
C5 C6 C11 122.3(2) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 C14 119.2(2) . . ?
C5 C10 C14 121.4(2) . . ?
C6 C11 C12 110.4(2) . . ?
C6 C11 C13 112.0(2) . . ?
C12 C11 C13 110.5(2) . . ?
C6 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 111.1(2) . . ?
C15 C14 C16 111.2(2) . . ?
C10 C14 C16 111.9(2) . . ?
C15 C14 H14 107.4 . . ?
C10 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.3(2) . . ?
C22 C17 N2 119.4(2) . . ?
C18 C17 N2 119.3(2) . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C23 120.4(2) . . ?
C17 C18 C23 121.8(2) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.0(3) . . ?
C21 C22 C26 119.8(3) . . ?
C17 C22 C26 122.1(2) . . ?
C18 C23 C25 110.0(2) . . ?
C18 C23 C24 113.4(2) . . ?
C25 C23 C24 110.5(2) . . ?
C18 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 113.2(2) . . ?
C27 C26 C28 110.8(3) . . ?
C22 C26 C28 109.7(3) . . ?
C27 C26 H26 107.6 . . ?
C22 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 105.72(19) . . ?
C30 C29 H29 127.1 . . ?
Al1 C29 H29 127.1 . . ?
C29 C30 C31 126.3(2) . . ?
C29 C30 C1 113.0(2) . . ?
C31 C30 C1 120.5(2) . . ?
C36 C31 C32 116.9(2) . . ?
C36 C31 C30 122.4(3) . . ?
C32 C31 C30 120.7(3) . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 117.4(2) . . ?
C33 C34 C37 122.0(3) . . ?
C35 C34 C37 120.6(3) . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 117.4(3) . . ?
C44 C39 C38 121.7(3) . . ?
C40 C39 C38 120.9(3) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 121.2(3) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.054