# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 Al N2 O'
_chemical_formula_weight         440.54

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.2618(13)
_cell_length_b                   11.2363(7)
_cell_length_c                   22.8425(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.040(7)
_cell_angle_gamma                90
_cell_volume                     4998.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6096
_cell_measurement_theta_min      2.6839
_cell_measurement_theta_max      29.1552

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Mon Oct 21 17:49:17 2013'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9821
_diffrn_reflns_number            17036
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         29.220
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5948
_reflns_number_gt                4642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
'Mon Oct 21 17:49:17 2013'
;
_computing_cell_refinement       
;
'Mon Oct 21 17:49:17 2013'
;
_computing_data_reduction        
;
'Mon Oct 21 17:49:17 2013'
;
_computing_structure_solution    SHELX-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+3.0357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.33277(2) 0.72358(4) 0.19533(2) 0.01991(14) Uani 1 1 d . . . . .
N1 N 0.39945(6) 0.74618(12) 0.14823(6) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.31422(6) 0.88172(10) 0.19392(5) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.31031(8) 0.94266(14) 0.14507(7) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.34000(7) 0.91905(12) 0.10210(6) 0.0213(3) Uani 1 1 d . . . . .
C5 C 0.50254(8) 0.49162(14) 0.11543(7) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.4996 0.4314 0.0869 0.027 Uiso 1 1 calc R U . . .
C6 C 0.45405(8) 0.66012(13) 0.15269(7) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.44738(8) 0.56942(14) 0.10913(7) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.51233(8) 0.66963(13) 0.20287(7) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.56149(8) 0.50200(15) 0.16313(8) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.5981 0.4502 0.1660 0.028 Uiso 1 1 calc R U . . .
C10 C 0.26892(8) 1.05377(14) 0.13774(7) 0.0197(3) Uani 1 1 d . . . . .
C11 C 0.56594(8) 0.58964(14) 0.20659(7) 0.0212(3) Uani 1 1 d . . . . .
H11 H 0.6055 0.5953 0.2389 0.025 Uiso 1 1 calc R U . . .
C12 C 0.38776(8) 0.83075(14) 0.10659(7) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.51785(8) 0.76431(14) 0.25158(7) 0.0211(3) Uani 1 1 d . . . . .
H13 H 0.4710 0.7816 0.2534 0.025 Uiso 1 1 calc R U . . .
C14 C 0.36753(9) 0.66837(16) 0.27928(8) 0.0269(4) Uani 1 1 d . . . . .
H14A H 0.3992 0.6041 0.2809 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3299 0.6412 0.2937 0.040 Uiso 1 1 calc R U . . .
H14C H 0.3905 0.7326 0.3045 0.040 Uiso 1 1 calc R U . . .
C15 C 0.42271(9) 0.83988(15) 0.05685(7) 0.0236(4) Uani 1 1 d . . . . .
C16 C 0.49277(9) 0.82044(16) 0.06464(8) 0.0283(4) Uani 1 1 d . . . . .
H16 H 0.5212 0.8004 0.1028 0.034 Uiso 1 1 calc R U . . .
C17 C 0.24149(9) 1.09262(15) 0.18383(8) 0.0248(4) Uani 1 1 d . . . . .
H17 H 0.2482 1.0483 0.2194 0.030 Uiso 1 1 calc R U . . .
C18 C 0.25799(9) 1.12013(16) 0.08451(8) 0.0278(4) Uani 1 1 d . . . . .
H18 H 0.2769 1.0953 0.0538 0.033 Uiso 1 1 calc R U . . .
C19 C 0.20394(10) 1.19814(16) 0.17669(10) 0.0328(4) Uani 1 1 d . . . . .
H19 H 0.1867 1.2254 0.2080 0.039 Uiso 1 1 calc R U . . .
C20 C 0.19230(10) 1.26214(17) 0.12324(10) 0.0353(5) Uani 1 1 d . . . . .
H20 H 0.1664 1.3316 0.1182 0.042 Uiso 1 1 calc R U . . .
C21 C 0.38282(9) 0.55076(16) 0.05676(7) 0.0264(4) Uani 1 1 d . . . . .
H21 H 0.3520 0.6183 0.0562 0.032 Uiso 1 1 calc R U . . .
C22 C 0.21904(10) 1.22312(18) 0.07715(9) 0.0357(5) Uani 1 1 d . . . . .
H22 H 0.2108 1.2662 0.0411 0.043 Uiso 1 1 calc R U . . .
C23 C 0.38126(10) 0.87032(17) -0.00109(8) 0.0321(4) Uani 1 1 d . . . . .
H23 H 0.3348 0.8857 -0.0066 0.038 Uiso 1 1 calc R U . . .
C24 C 0.34576(10) 0.43743(18) 0.06716(9) 0.0376(5) Uani 1 1 d . . . . .
H24A H 0.3733 0.3693 0.0642 0.056 Uiso 1 1 calc R U . . .
H24B H 0.3023 0.4320 0.0369 0.056 Uiso 1 1 calc R U . . .
H24C H 0.3385 0.4399 0.1069 0.056 Uiso 1 1 calc R U . . .
C25 C 0.51991(11) 0.83115(19) 0.01504(9) 0.0379(5) Uani 1 1 d . . . . .
H25 H 0.5667 0.8198 0.0205 0.045 Uiso 1 1 calc R U . . .
C26 C 0.47812(13) 0.8584(2) -0.04194(10) 0.0446(5) Uani 1 1 d . . . . .
H26 H 0.4965 0.8639 -0.0749 0.053 Uiso 1 1 calc R U . . .
C27 C 0.54781(11) 0.88037(17) 0.23596(11) 0.0395(5) Uani 1 1 d . . . . .
H27A H 0.5942 0.8672 0.2346 0.059 Uiso 1 1 calc R U . . .
H27B H 0.5474 0.9389 0.2665 0.059 Uiso 1 1 calc R U . . .
H27C H 0.5207 0.9081 0.1970 0.059 Uiso 1 1 calc R U . . .
C28 C 0.40848(12) 0.8777(2) -0.05017(9) 0.0419(5) Uani 1 1 d . . . . .
H28 H 0.3802 0.8957 -0.0887 0.050 Uiso 1 1 calc R U . . .
C29 C 0.39850(12) 0.5457(2) -0.00523(8) 0.0408(5) Uani 1 1 d . . . . .
H29A H 0.4219 0.6171 -0.0111 0.061 Uiso 1 1 calc R U . . .
H29B H 0.3563 0.5388 -0.0371 0.061 Uiso 1 1 calc R U . . .
H29C H 0.4271 0.4780 -0.0063 0.061 Uiso 1 1 calc R U . . .
C30 C 0.55801(12) 0.72080(19) 0.31473(9) 0.0431(6) Uani 1 1 d . . . . .
H30A H 0.5412 0.6440 0.3222 0.065 Uiso 1 1 calc R U . . .
H30B H 0.5522 0.7761 0.3450 0.065 Uiso 1 1 calc R U . . .
H30C H 0.6058 0.7150 0.3167 0.065 Uiso 1 1 calc R U . . .
C31 C 0.25291(10) 0.6416(2) 0.14365(11) 0.0427(5) Uani 1 1 d . . . . .
H31A H 0.2441 0.6699 0.1026 0.064 Uiso 1 1 calc R U . . .
H31B H 0.2136 0.6569 0.1583 0.064 Uiso 1 1 calc R U . . .
H31C H 0.2617 0.5575 0.1447 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.8147(13) . ?
Al1 C31 1.951(2) . ?
Al1 C14 1.9523(17) . ?
Al1 N1 1.9623(14) . ?
N1 C12 1.319(2) . ?
N1 C6 1.4515(19) . ?
O2 C3 1.2928(19) . ?
C3 N4 1.312(2) . ?
C3 C10 1.487(2) . ?
N4 C12 1.370(2) . ?
C5 C9 1.381(2) . ?
C5 C7 1.395(2) . ?
C6 C8 1.404(2) . ?
C6 C7 1.404(2) . ?
C7 C21 1.524(2) . ?
C8 C11 1.394(2) . ?
C8 C13 1.521(2) . ?
C9 C11 1.384(2) . ?
C10 C17 1.390(2) . ?
C10 C18 1.391(2) . ?
C12 C15 1.499(2) . ?
C13 C27 1.522(2) . ?
C13 C30 1.528(2) . ?
C15 C16 1.398(2) . ?
C15 C23 1.400(2) . ?
C16 C25 1.395(3) . ?
C17 C19 1.394(2) . ?
C18 C22 1.385(2) . ?
C19 C20 1.380(3) . ?
C20 C22 1.382(3) . ?
C21 C24 1.530(3) . ?
C21 C29 1.536(3) . ?
C23 C28 1.382(3) . ?
C25 C26 1.377(3) . ?
C26 C28 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 C31 108.59(8) . . ?
O2 Al1 C14 110.20(7) . . ?
C31 Al1 C14 117.26(9) . . ?
O2 Al1 N1 91.96(6) . . ?
C31 Al1 N1 108.12(8) . . ?
C14 Al1 N1 117.61(7) . . ?
C12 N1 C6 120.81(13) . . ?
C12 N1 Al1 118.36(10) . . ?
C6 N1 Al1 120.14(10) . . ?
C3 O2 Al1 119.79(10) . . ?
O2 C3 N4 127.38(14) . . ?
O2 C3 C10 116.10(14) . . ?
N4 C3 C10 116.50(14) . . ?
C3 N4 C12 123.41(13) . . ?
C9 C5 C7 121.47(15) . . ?
C8 C6 C7 121.88(14) . . ?
C8 C6 N1 117.34(13) . . ?
C7 C6 N1 120.75(13) . . ?
C5 C7 C6 117.66(14) . . ?
C5 C7 C21 118.97(14) . . ?
C6 C7 C21 123.36(14) . . ?
C11 C8 C6 117.77(14) . . ?
C11 C8 C13 120.51(13) . . ?
C6 C8 C13 121.71(13) . . ?
C5 C9 C11 119.79(14) . . ?
C17 C10 C18 119.57(15) . . ?
C17 C10 C3 120.63(15) . . ?
C18 C10 C3 119.80(15) . . ?
C9 C11 C8 121.33(14) . . ?
N1 C12 N4 123.94(14) . . ?
N1 C12 C15 124.58(14) . . ?
N4 C12 C15 111.44(13) . . ?
C8 C13 C27 112.42(14) . . ?
C8 C13 C30 112.29(14) . . ?
C27 C13 C30 110.65(16) . . ?
C16 C15 C23 118.77(16) . . ?
C16 C15 C12 124.65(15) . . ?
C23 C15 C12 116.58(15) . . ?
C25 C16 C15 119.84(17) . . ?
C10 C17 C19 119.88(17) . . ?
C22 C18 C10 120.13(17) . . ?
C20 C19 C17 120.08(18) . . ?
C19 C20 C22 120.11(17) . . ?
C7 C21 C24 110.14(14) . . ?
C7 C21 C29 112.19(15) . . ?
C24 C21 C29 110.35(16) . . ?
C20 C22 C18 120.19(18) . . ?
C28 C23 C15 120.80(19) . . ?
C26 C25 C16 120.64(19) . . ?
C25 C26 C28 119.97(18) . . ?
C23 C28 C26 119.95(19) . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 967873'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H57 Al N4 O2'
_chemical_formula_weight         809.01

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   13.1875(5)
_cell_length_b                   17.1684(9)
_cell_length_c                   20.1357(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4558.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2516
_cell_measurement_theta_min      2.5401
_cell_measurement_theta_max      29.2913

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   
;
'Tue Sep 18 10:41:22 2012'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9821
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14431
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1368
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7812
_reflns_number_gt                5060
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
'Tue Sep 18 10:41:22 2012'
;
_computing_cell_refinement       
;
'Tue Sep 18 10:41:22 2012'
;
_computing_data_reduction        
;
'Tue Sep 18 10:41:22 2012'
;
_computing_structure_solution    SHELX-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0134P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_number_reflns         7812
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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 -0.65073(7) -0.37890(7) -0.17837(6) 0.0211(3) Uani 1 1 d . . .
O1 O -0.59394(15) -0.37985(15) -0.09602(12) 0.0252(7) Uani 1 1 d . . .
O2 O -0.72753(16) -0.32090(14) -0.23447(13) 0.0254(7) Uani 1 1 d . . .
C5 C -0.4979(2) -0.3941(2) -0.0879(2) 0.0209(9) Uani 1 1 d . . .
N4 N -0.42391(19) -0.37012(18) -0.12593(16) 0.0227(8) Uani 1 1 d . . .
C35 C -0.7886(2) -0.4979(2) -0.0375(2) 0.0227(10) Uani 1 1 d . . .
N3 N -0.53020(19) -0.30677(17) -0.20367(15) 0.0181(8) Uani 1 1 d . . .
N1 N -0.78544(19) -0.40299(17) -0.13086(16) 0.0198(8) Uani 1 1 d . . .
C3 C -0.8138(3) -0.3423(2) -0.2584(2) 0.0213(9) Uani 1 1 d . . .
C48 C -0.3424(2) -0.2830(2) -0.19962(19) 0.0224(9) Uani 1 1 d . . .
C13 C -0.9412(3) -0.3181(2) -0.3481(2) 0.0314(11) Uani 1 1 d . . .
H13 H -0.9887 -0.3464 -0.3240 0.038 Uiso 1 1 calc R . .
C23 C -0.5897(2) -0.1805(2) -0.2449(2) 0.0239(10) Uani 1 1 d . . .
C20 C -0.5153(2) -0.2140(2) -0.3711(2) 0.0281(10) Uani 1 1 d . . .
H20 H -0.4916 -0.2248 -0.4136 0.034 Uiso 1 1 calc R . .
C4 C -0.4405(2) -0.3198(2) -0.1772(2) 0.0219(9) Uani 1 1 d . . .
C10 C -1.0985(3) -0.4777(2) -0.0643(2) 0.0374(13) Uani 1 1 d . . .
H10 H -1.1305 -0.4672 -0.0242 0.045 Uiso 1 1 calc R . .
C12 C -0.8431(2) -0.3089(2) -0.3234(2) 0.0207(9) Uani 1 1 d . . .
C30 C -0.7894(2) -0.4204(2) -0.0604(2) 0.0213(10) Uani 1 1 d . . .
C11 C -1.0102(2) -0.4384(2) -0.0817(2) 0.0291(11) Uani 1 1 d . . .
H11 H -0.9825 -0.4022 -0.0525 0.035 Uiso 1 1 calc R . .
C31 C -0.7906(2) -0.3573(2) -0.0156(2) 0.0237(10) Uani 1 1 d . . .
C42 C -0.4696(2) -0.4383(2) -0.0274(2) 0.0213(10) Uani 1 1 d . . .
C22 C -0.5989(2) -0.1277(2) -0.2964(2) 0.0301(11) Uani 1 1 d . . .
H22 H -0.6305 -0.0801 -0.2885 0.036 Uiso 1 1 calc R . .
C19 C -0.5023(2) -0.2692(2) -0.3209(2) 0.0237(9) Uani 1 1 d . . .
C34 C -0.7921(2) -0.5102(3) 0.0302(2) 0.0307(11) Uani 1 1 d . . .
H34 H -0.7902 -0.5609 0.0464 0.037 Uiso 1 1 calc R . .
C18 C -0.5390(2) -0.2517(2) -0.2579(2) 0.0232(10) Uani 1 1 d . . .
C39 C -0.7804(2) -0.5676(2) -0.0849(2) 0.0261(10) Uani 1 1 d . . .
H39 H -0.7889 -0.5486 -0.1304 0.031 Uiso 1 1 calc R . .
C6 C -0.9636(2) -0.4522(2) -0.1415(2) 0.0233(10) Uani 1 1 d . . .
C47 C -0.5388(3) -0.4512(2) 0.0228(2) 0.0320(11) Uani 1 1 d . . .
H47 H -0.6048 -0.4329 0.0183 0.038 Uiso 1 1 calc R . .
C50 C -0.1621(3) -0.3022(3) -0.2150(2) 0.0403(13) Uani 1 1 d . . .
H50 H -0.1055 -0.3345 -0.2130 0.048 Uiso 1 1 calc R . .
C52 C -0.2355(3) -0.1775(2) -0.2379(2) 0.0353(11) Uani 1 1 d . . .
H52 H -0.2283 -0.1258 -0.2508 0.042 Uiso 1 1 calc R . .
C9 C -1.1379(3) -0.5322(2) -0.1070(3) 0.0403(13) Uani 1 1 d . . .
H9 H -1.1967 -0.5589 -0.0953 0.048 Uiso 1 1 calc R . .
C32 C -0.7955(2) -0.3727(3) 0.0513(2) 0.0338(11) Uani 1 1 d . . .
H32 H -0.7970 -0.3317 0.0815 0.041 Uiso 1 1 calc R . .
C27 C -0.6312(2) -0.1617(2) -0.1767(2) 0.0297(10) Uani 1 1 d . . .
H27 H -0.6371 -0.2107 -0.1521 0.036 Uiso 1 1 calc R . .
C43 C -0.3715(3) -0.4675(2) -0.0200(2) 0.0275(10) Uani 1 1 d . . .
H43 H -0.3239 -0.4587 -0.0533 0.033 Uiso 1 1 calc R . .
C37 C -0.7239(3) -0.2205(2) 0.0019(2) 0.0451(13) Uani 1 1 d . . .
H37A H -0.6577 -0.2431 0.0064 0.068 Uiso 1 1 calc R . .
H37B H -0.7541 -0.2147 0.0450 0.068 Uiso 1 1 calc R . .
H37C H -0.7183 -0.1703 -0.0188 0.068 Uiso 1 1 calc R . .
C33 C -0.7981(2) -0.4491(3) 0.0741(2) 0.0352(12) Uani 1 1 d . . .
H33 H -0.8040 -0.4589 0.1194 0.042 Uiso 1 1 calc R . .
C15 C -0.8981(3) -0.2433(2) -0.4437(2) 0.0373(12) Uani 1 1 d . . .
H15 H -0.9173 -0.2201 -0.4835 0.045 Uiso 1 1 calc R . .
C21 C -0.5627(3) -0.1436(2) -0.3589(2) 0.0316(11) Uani 1 1 d . . .
H21 H -0.5699 -0.1073 -0.3928 0.038 Uiso 1 1 calc R . .
C16 C -0.8004(3) -0.2354(2) -0.4209(2) 0.0348(11) Uani 1 1 d . . .
H16 H -0.7526 -0.2085 -0.4459 0.042 Uiso 1 1 calc R . .
C44 C -0.3445(3) -0.5086(2) 0.0350(2) 0.0364(12) Uani 1 1 d . . .
H44 H -0.2793 -0.5288 0.0386 0.044 Uiso 1 1 calc R . .
C8 C -1.0922(3) -0.5479(3) -0.1665(2) 0.0389(12) Uani 1 1 d . . .
H8 H -1.1184 -0.5859 -0.1945 0.047 Uiso 1 1 calc R . .
C24 C -0.4517(2) -0.3460(2) -0.3382(2) 0.0290(11) Uani 1 1 d . . .
H24 H -0.4467 -0.3770 -0.2975 0.035 Uiso 1 1 calc R . .
C46 C -0.5112(3) -0.4909(3) 0.0796(2) 0.0454(13) Uani 1 1 d . . .
H46 H -0.5577 -0.4980 0.1137 0.054 Uiso 1 1 calc R . .
C7 C -1.0061(2) -0.5064(2) -0.1845(2) 0.0334(11) Uani 1 1 d . . .
H7 H -0.9766 -0.5149 -0.2258 0.040 Uiso 1 1 calc R . .
C2 C -0.8686(2) -0.4123(2) -0.1659(2) 0.0229(10) Uani 1 1 d . . .
C17 C -0.7737(3) -0.2677(2) -0.3608(2) 0.0299(10) Uani 1 1 d . . .
H17 H -0.7078 -0.2616 -0.3451 0.036 Uiso 1 1 calc R . .
C14 C -0.9676(3) -0.2857(2) -0.4077(2) 0.0380(12) Uani 1 1 d . . .
H14 H -1.0330 -0.2923 -0.4239 0.046 Uiso 1 1 calc R . .
C1 C -0.6185(3) -0.4759(2) -0.2251(2) 0.0320(11) Uani 1 1 d . . .
H1A H -0.6222 -0.5187 -0.1945 0.048 Uiso 1 1 calc R . .
H1B H -0.5513 -0.4727 -0.2432 0.048 Uiso 1 1 calc R . .
H1C H -0.6663 -0.4838 -0.2604 0.048 Uiso 1 1 calc R . .
C36 C -0.7896(2) -0.2731(2) -0.0404(2) 0.0274(10) Uani 1 1 d . . .
H36 H -0.7602 -0.2735 -0.0851 0.033 Uiso 1 1 calc R . .
C38 C -0.8971(3) -0.2410(2) -0.0467(2) 0.0489(14) Uani 1 1 d . . .
H38A H -0.9289 -0.2408 -0.0038 0.073 Uiso 1 1 calc R . .
H38B H -0.9355 -0.2733 -0.0764 0.073 Uiso 1 1 calc R . .
H38C H -0.8945 -0.1889 -0.0638 0.073 Uiso 1 1 calc R . .
C49 C -0.2560(2) -0.3308(2) -0.1967(2) 0.0305(11) Uani 1 1 d . . .
H49 H -0.2620 -0.3821 -0.1823 0.037 Uiso 1 1 calc R . .
C40 C -0.8611(3) -0.6287(2) -0.0717(2) 0.0385(12) Uani 1 1 d . . .
H40A H -0.9269 -0.6048 -0.0730 0.058 Uiso 1 1 calc R . .
H40B H -0.8502 -0.6514 -0.0287 0.058 Uiso 1 1 calc R . .
H40C H -0.8573 -0.6685 -0.1050 0.058 Uiso 1 1 calc R . .
C45 C -0.4136(3) -0.5202(2) 0.0854(2) 0.0437(13) Uani 1 1 d . . .
H45 H -0.3948 -0.5476 0.1233 0.052 Uiso 1 1 calc R . .
C41 C -0.6752(2) -0.6036(2) -0.0789(2) 0.0375(12) Uani 1 1 d . . .
H41A H -0.6664 -0.6244 -0.0350 0.056 Uiso 1 1 calc R . .
H41B H -0.6247 -0.5643 -0.0869 0.056 Uiso 1 1 calc R . .
H41C H -0.6680 -0.6446 -0.1109 0.056 Uiso 1 1 calc R . .
C53 C -0.3303(3) -0.2066(2) -0.22041(19) 0.0281(11) Uani 1 1 d . . .
H53 H -0.3867 -0.1742 -0.2227 0.034 Uiso 1 1 calc R . .
C28 C -0.7374(3) -0.1249(3) -0.1801(2) 0.0623(15) Uani 1 1 d . . .
H28A H -0.7819 -0.1584 -0.2047 0.093 Uiso 1 1 calc R . .
H28B H -0.7332 -0.0752 -0.2018 0.093 Uiso 1 1 calc R . .
H28C H -0.7633 -0.1180 -0.1359 0.093 Uiso 1 1 calc R . .
N2 N -0.87989(19) -0.38960(18) -0.23049(16) 0.0243(8) Uani 1 1 d . . .
C25 C -0.3442(2) -0.3364(2) -0.3667(2) 0.0365(11) Uani 1 1 d . . .
H25A H -0.3040 -0.3059 -0.3366 0.055 Uiso 1 1 calc R . .
H25B H -0.3478 -0.3105 -0.4089 0.055 Uiso 1 1 calc R . .
H25C H -0.3137 -0.3867 -0.3723 0.055 Uiso 1 1 calc R . .
C51 C -0.1517(3) -0.2268(3) -0.2360(2) 0.0436(13) Uani 1 1 d . . .
H51 H -0.0884 -0.2083 -0.2490 0.052 Uiso 1 1 calc R . .
C26 C -0.5181(3) -0.3912(2) -0.3879(2) 0.0413(12) Uani 1 1 d . . .
H26A H -0.5268 -0.3607 -0.4274 0.062 Uiso 1 1 calc R . .
H26B H -0.5831 -0.4013 -0.3683 0.062 Uiso 1 1 calc R . .
H26C H -0.4858 -0.4396 -0.3989 0.062 Uiso 1 1 calc R . .
C29 C -0.5598(3) -0.1096(3) -0.1387(2) 0.0713(18) Uani 1 1 d . . .
H29A H -0.5510 -0.0616 -0.1624 0.107 Uiso 1 1 calc R . .
H29B H -0.4953 -0.1351 -0.1340 0.107 Uiso 1 1 calc R . .
H29C H -0.5875 -0.0991 -0.0955 0.107 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.815(3) . ?
Al1 O1 1.820(3) . ?
Al1 C1 1.959(4) . ?
Al1 N1 2.060(3) . ?
Al1 N3 2.078(3) . ?
O1 C5 1.301(4) . ?
O2 C3 1.289(4) . ?
C5 N4 1.306(4) . ?
C5 C42 1.483(5) . ?
N4 C4 1.364(5) . ?
C35 C34 1.381(5) . ?
C35 C30 1.407(5) . ?
C35 C39 1.534(5) . ?
N3 C4 1.316(4) . ?
N3 C18 1.450(4) . ?
N1 C2 1.314(4) . ?
N1 C30 1.451(5) . ?
C3 N2 1.317(4) . ?
C3 C12 1.481(5) . ?
C48 C53 1.386(5) . ?
C48 C49 1.406(4) . ?
C48 C4 1.508(5) . ?
C13 C14 1.367(5) . ?
C13 C12 1.395(5) . ?
C23 C22 1.384(5) . ?
C23 C18 1.417(5) . ?
C23 C27 1.513(6) . ?
C20 C21 1.381(5) . ?
C20 C19 1.396(5) . ?
C10 C9 1.373(6) . ?
C10 C11 1.390(5) . ?
C12 C17 1.380(5) . ?
C30 C31 1.409(5) . ?
C11 C6 1.371(5) . ?
C31 C32 1.375(5) . ?
C31 C36 1.530(5) . ?
C42 C47 1.380(5) . ?
C42 C43 1.395(4) . ?
C22 C21 1.375(5) . ?
C19 C18 1.391(5) . ?
C19 C24 1.520(5) . ?
C34 C33 1.374(5) . ?
C39 C40 1.518(5) . ?
C39 C41 1.524(4) . ?
C6 C7 1.389(5) . ?
C6 C2 1.511(5) . ?
C47 C46 1.381(5) . ?
C50 C51 1.370(5) . ?
C50 C49 1.382(4) . ?
C52 C53 1.392(4) . ?
C52 C51 1.392(5) . ?
C9 C8 1.368(6) . ?
C32 C33 1.390(5) . ?
C27 C29 1.506(5) . ?
C27 C28 1.538(4) . ?
C43 C44 1.361(5) . ?
C37 C36 1.514(5) . ?
C15 C16 1.376(5) . ?
C15 C14 1.377(5) . ?
C16 C17 1.376(5) . ?
C44 C45 1.379(6) . ?
C8 C7 1.388(5) . ?
C24 C25 1.537(4) . ?
C24 C26 1.538(5) . ?
C46 C45 1.386(5) . ?
C2 N2 1.365(5) . ?
C36 C38 1.525(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 143.30(13) . . ?
O2 Al1 C1 106.78(15) . . ?
O1 Al1 C1 109.92(15) . . ?
O2 Al1 N1 85.29(11) . . ?
O1 Al1 N1 85.98(12) . . ?
C1 Al1 N1 103.84(14) . . ?
O2 Al1 N3 86.98(11) . . ?
O1 Al1 N3 85.06(11) . . ?
C1 Al1 N3 102.90(14) . . ?
N1 Al1 N3 153.27(13) . . ?
C5 O1 Al1 121.1(2) . . ?
C3 O2 Al1 124.7(2) . . ?
O1 C5 N4 126.5(4) . . ?
O1 C5 C42 116.4(3) . . ?
N4 C5 C42 117.0(3) . . ?
C5 N4 C4 121.5(3) . . ?
C34 C35 C30 117.8(4) . . ?
C34 C35 C39 119.8(4) . . ?
C30 C35 C39 122.4(4) . . ?
C4 N3 C18 119.2(3) . . ?
C4 N3 Al1 119.1(3) . . ?
C18 N3 Al1 120.8(2) . . ?
C2 N1 C30 118.1(3) . . ?
C2 N1 Al1 119.6(3) . . ?
C30 N1 Al1 121.8(2) . . ?
O2 C3 N2 126.9(4) . . ?
O2 C3 C12 116.8(3) . . ?
N2 C3 C12 116.3(3) . . ?
C53 C48 C49 118.1(3) . . ?
C53 C48 C4 125.8(3) . . ?
C49 C48 C4 116.0(3) . . ?
C14 C13 C12 120.2(4) . . ?
C22 C23 C18 117.9(4) . . ?
C22 C23 C27 120.6(4) . . ?
C18 C23 C27 121.6(4) . . ?
C21 C20 C19 121.4(4) . . ?
N3 C4 N4 124.0(3) . . ?
N3 C4 C48 125.3(4) . . ?
N4 C4 C48 110.7(3) . . ?
C9 C10 C11 119.4(4) . . ?
C17 C12 C13 118.6(4) . . ?
C17 C12 C3 120.5(3) . . ?
C13 C12 C3 120.9(3) . . ?
C35 C30 C31 121.2(4) . . ?
C35 C30 N1 120.9(4) . . ?
C31 C30 N1 117.9(4) . . ?
C6 C11 C10 120.8(4) . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 C36 120.1(4) . . ?
C30 C31 C36 121.1(4) . . ?
C47 C42 C43 118.5(4) . . ?
C47 C42 C5 121.2(3) . . ?
C43 C42 C5 120.3(3) . . ?
C21 C22 C23 121.7(4) . . ?
C18 C19 C20 118.1(4) . . ?
C18 C19 C24 123.4(4) . . ?
C20 C19 C24 118.5(4) . . ?
C33 C34 C35 121.4(4) . . ?
C19 C18 C23 121.3(4) . . ?
C19 C18 N3 121.2(4) . . ?
C23 C18 N3 117.4(4) . . ?
C40 C39 C41 110.2(3) . . ?
C40 C39 C35 112.4(3) . . ?
C41 C39 C35 109.3(3) . . ?
C11 C6 C7 118.8(4) . . ?
C11 C6 C2 125.4(4) . . ?
C7 C6 C2 115.8(4) . . ?
C42 C47 C46 120.8(4) . . ?
C51 C50 C49 120.5(4) . . ?
C53 C52 C51 119.2(4) . . ?
C8 C9 C10 121.0(4) . . ?
C31 C32 C33 120.4(4) . . ?
C29 C27 C23 111.2(3) . . ?
C29 C27 C28 110.4(4) . . ?
C23 C27 C28 112.1(4) . . ?
C44 C43 C42 121.1(4) . . ?
C34 C33 C32 120.4(4) . . ?
C16 C15 C14 119.9(4) . . ?
C22 C21 C20 119.6(4) . . ?
C15 C16 C17 119.6(4) . . ?
C43 C44 C45 120.0(4) . . ?
C9 C8 C7 119.3(4) . . ?
C19 C24 C25 113.4(3) . . ?
C19 C24 C26 109.6(3) . . ?
C25 C24 C26 109.7(3) . . ?
C47 C46 C45 119.6(4) . . ?
C8 C7 C6 120.7(4) . . ?
N1 C2 N2 124.6(3) . . ?
N1 C2 C6 124.9(4) . . ?
N2 C2 C6 110.5(3) . . ?
C16 C17 C12 121.1(4) . . ?
C13 C14 C15 120.5(4) . . ?
C37 C36 C38 111.3(3) . . ?
C37 C36 C31 112.6(3) . . ?
C38 C36 C31 111.1(3) . . ?
C50 C49 C48 120.6(4) . . ?
C44 C45 C46 120.0(4) . . ?
C48 C53 C52 121.3(4) . . ?
C3 N2 C2 120.7(3) . . ?
C50 C51 C52 120.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 967874'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H45 Al N6 O3'
_chemical_formula_weight         925.00

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.3761(4)
_cell_length_b                   12.4523(5)
_cell_length_c                   19.8133(7)
_cell_angle_alpha                99.277(3)
_cell_angle_beta                 96.531(3)
_cell_angle_gamma                109.381(3)
_cell_volume                     2570.54(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7126
_cell_measurement_theta_min      2.9579
_cell_measurement_theta_max      29.3093

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Wed Mar 07 13:19:12 2012'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9821
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23555
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9060
_reflns_number_gt                5639
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
'Wed Mar 07 13:19:12 2012'
;
_computing_cell_refinement       
;
'Wed Mar 07 13:19:12 2012'
;
_computing_data_reduction        
;
'Wed Mar 07 13:19:12 2012'
;
_computing_structure_solution    SHELX-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0476P)²+0.0000P] where P=(Fo²+2Fc²)/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         9060
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.22550(6) 0.11905(7) 0.26131(4) 0.02057(19) Uani 1 1 d . . .
O3 O 0.25061(14) 0.04814(15) 0.17825(8) 0.0229(4) Uani 1 1 d . . .
O1 O 0.20535(14) 0.19121(14) 0.34538(8) 0.0233(4) Uani 1 1 d . . .
O2 O 0.18635(14) 0.22755(15) 0.21688(8) 0.0245(4) Uani 1 1 d . . .
N5 N 0.25275(16) -0.01244(17) 0.30295(10) 0.0192(5) Uani 1 1 d . . .
N3 N 0.03695(17) 0.02563(18) 0.23993(10) 0.0211(5) Uani 1 1 d . . .
N1 N 0.41012(17) 0.22473(18) 0.27776(10) 0.0224(5) Uani 1 1 d . . .
N6 N 0.29215(18) -0.11559(18) 0.20011(10) 0.0240(5) Uani 1 1 d . . .
N4 N -0.01370(18) 0.12081(18) 0.34108(10) 0.0251(5) Uani 1 1 d . . .
N2 N 0.38190(18) 0.33295(19) 0.19268(11) 0.0288(5) Uani 1 1 d . . .
C2 C 0.2735(2) -0.1014(2) 0.26745(12) 0.0204(6) Uani 1 1 d . . .
C5 C -0.0419(2) 0.0407(2) 0.28048(13) 0.0219(6) Uani 1 1 d . . .
C31 C 0.2837(2) -0.2002(2) 0.29889(13) 0.0232(6) Uani 1 1 d . . .
C1 C 0.2783(2) -0.0433(2) 0.16107(12) 0.0214(6) Uani 1 1 d . . .
C55 C 0.5007(2) 0.2194(2) 0.33331(12) 0.0212(6) Uani 1 1 d . . .
C19 C -0.0110(2) -0.0640(2) 0.17720(12) 0.0209(6) Uani 1 1 d . . .
C4 C 0.2585(2) 0.3021(2) 0.18827(13) 0.0255(6) Uani 1 1 d . . .
C25 C 0.2949(2) -0.0689(2) 0.08757(13) 0.0251(6) Uani 1 1 d . . .
C37 C 0.2210(2) -0.0214(2) 0.37133(12) 0.0204(6) Uani 1 1 d . . .
C6 C 0.1042(2) 0.1899(2) 0.36883(13) 0.0226(6) Uani 1 1 d . . .
C38 C 0.3018(2) 0.0494(2) 0.43111(12) 0.0247(6) Uani 1 1 d . . .
H38 H 0.3803 0.1020 0.4283 0.030 Uiso 1 1 calc R . .
C43 C 0.1971(2) 0.3652(2) 0.14673(13) 0.0259(6) Uani 1 1 d . . .
C42 C 0.1041(2) -0.1001(2) 0.37721(13) 0.0242(6) Uani 1 1 d . . .
H42 H 0.0492 -0.1493 0.3374 0.029 Uiso 1 1 calc R . .
C60 C 0.5430(2) 0.3066(2) 0.39226(13) 0.0259(6) Uani 1 1 d . . .
H60 H 0.5135 0.3682 0.3958 0.031 Uiso 1 1 calc R . .
C13 C -0.1799(2) -0.0353(2) 0.26260(13) 0.0247(6) Uani 1 1 d . . .
C20 C -0.0355(2) -0.1800(2) 0.17895(13) 0.0258(6) Uani 1 1 d . . .
H20 H -0.0270 -0.2016 0.2215 0.031 Uiso 1 1 calc R . .
C7 C 0.1222(2) 0.2729(2) 0.43493(13) 0.0246(6) Uani 1 1 d . . .
C41 C 0.0692(2) -0.1059(2) 0.44128(13) 0.0285(6) Uani 1 1 d . . .
H41 H -0.0096 -0.1579 0.4443 0.034 Uiso 1 1 calc R . .
C24 C -0.0248(2) -0.0332(2) 0.11385(13) 0.0312(7) Uani 1 1 d . . .
H24 H -0.0092 0.0443 0.1119 0.037 Uiso 1 1 calc R . .
C21 C -0.0726(2) -0.2639(3) 0.11809(15) 0.0361(7) Uani 1 1 d . . .
H21 H -0.0890 -0.3417 0.1198 0.043 Uiso 1 1 calc R . .
C56 C 0.5441(2) 0.1270(2) 0.32801(13) 0.0261(6) Uani 1 1 d . . .
H56 H 0.5155 0.0676 0.2884 0.031 Uiso 1 1 calc R . .
C40 C 0.1497(2) -0.0354(2) 0.50070(13) 0.0291(6) Uani 1 1 d . . .
H40 H 0.1265 -0.0397 0.5440 0.035 Uiso 1 1 calc R . .
C39 C 0.2664(2) 0.0424(2) 0.49519(13) 0.0294(7) Uani 1 1 d . . .
H39 H 0.3216 0.0905 0.5352 0.035 Uiso 1 1 calc R . .
C3 C 0.4535(2) 0.3010(2) 0.23964(13) 0.0246(6) Uani 1 1 d . . .
C59 C 0.6298(2) 0.3032(3) 0.44661(14) 0.0337(7) Uani 1 1 d . . .
H59 H 0.6589 0.3627 0.4862 0.040 Uiso 1 1 calc R . .
C48 C 0.0675(3) 0.3411(3) 0.13917(14) 0.0342(7) Uani 1 1 d . . .
H48 H 0.0167 0.2796 0.1561 0.041 Uiso 1 1 calc R . .
C32 C 0.3706(2) -0.1817(2) 0.35900(13) 0.0272(6) Uani 1 1 d . . .
H32 H 0.4195 -0.1062 0.3826 0.033 Uiso 1 1 calc R . .
C23 C -0.0620(2) -0.1180(3) 0.05268(14) 0.0373(7) Uani 1 1 d . . .
H23 H -0.0712 -0.0970 0.0100 0.045 Uiso 1 1 calc R . .
C14 C -0.2287(2) -0.1157(2) 0.30262(14) 0.0314(7) Uani 1 1 d . . .
H14 H -0.1768 -0.1212 0.3407 0.038 Uiso 1 1 calc R . .
C12 C 0.0228(3) 0.3064(2) 0.45308(14) 0.0321(7) Uani 1 1 d . . .
H12 H -0.0547 0.2783 0.4230 0.039 Uiso 1 1 calc R . .
C36 C 0.2120(2) -0.3131(2) 0.26433(14) 0.0314(7) Uani 1 1 d . . .
H36 H 0.1560 -0.3264 0.2232 0.038 Uiso 1 1 calc R . .
C49 C 0.5919(2) 0.3682(2) 0.24357(13) 0.0287(6) Uani 1 1 d . . .
C33 C 0.3841(3) -0.2755(3) 0.38358(14) 0.0347(7) Uani 1 1 d . . .
H33 H 0.4443 -0.2629 0.4228 0.042 Uiso 1 1 calc R . .
C8 C 0.2373(3) 0.3162(2) 0.47985(14) 0.0331(7) Uani 1 1 d . . .
H8 H 0.3052 0.2966 0.4674 0.040 Uiso 1 1 calc R . .
C30 C 0.3026(3) -0.1754(3) 0.05905(14) 0.0376(7) Uani 1 1 d . . .
H30 H 0.3003 -0.2299 0.0864 0.045 Uiso 1 1 calc R . .
C58 C 0.6724(2) 0.2107(3) 0.44144(15) 0.0356(7) Uani 1 1 d . . .
H58 H 0.7294 0.2072 0.4779 0.043 Uiso 1 1 calc R . .
C50 C 0.6804(2) 0.3146(3) 0.23935(14) 0.0390(8) Uani 1 1 d . . .
H50 H 0.6561 0.2346 0.2362 0.047 Uiso 1 1 calc R . .
C15 C -0.3555(3) -0.1879(3) 0.28551(17) 0.0449(8) Uani 1 1 d . . .
H15 H -0.3876 -0.2435 0.3114 0.054 Uiso 1 1 calc R . .
C57 C 0.6306(2) 0.1242(2) 0.38241(15) 0.0323(7) Uani 1 1 d . . .
H57 H 0.6605 0.0628 0.3788 0.039 Uiso 1 1 calc R . .
C22 C -0.0852(2) -0.2324(3) 0.05509(15) 0.0386(8) Uani 1 1 d . . .
H22 H -0.1095 -0.2888 0.0141 0.046 Uiso 1 1 calc R . .
C18 C -0.2592(2) -0.0238(3) 0.20798(14) 0.0370(7) Uani 1 1 d . . .
H18 H -0.2273 0.0313 0.1818 0.044 Uiso 1 1 calc R . .
C53 C 0.7557(3) 0.5532(3) 0.24950(16) 0.0486(9) Uani 1 1 d . . .
H53 H 0.7806 0.6333 0.2536 0.058 Uiso 1 1 calc R . .
C26 C 0.3003(3) 0.0107(3) 0.04628(14) 0.0406(8) Uani 1 1 d . . .
H26 H 0.2953 0.0823 0.0646 0.049 Uiso 1 1 calc R . .
C34 C 0.3090(3) -0.3876(3) 0.35023(16) 0.0438(8) Uani 1 1 d . . .
H34 H 0.3161 -0.4504 0.3679 0.053 Uiso 1 1 calc R . .
C11 C 0.0394(3) 0.3810(3) 0.51558(15) 0.0427(8) Uani 1 1 d . . .
H11 H -0.0269 0.4039 0.5274 0.051 Uiso 1 1 calc R . .
C44 C 0.2704(3) 0.4535(2) 0.11832(14) 0.0356(7) Uani 1 1 d . . .
H44 H 0.3569 0.4688 0.1221 0.043 Uiso 1 1 calc R . .
C29 C 0.3137(3) -0.2001(3) -0.01003(15) 0.0484(9) Uani 1 1 d . . .
H29 H 0.3168 -0.2722 -0.0292 0.058 Uiso 1 1 calc R . .
C35 C 0.2233(3) -0.4066(3) 0.29064(16) 0.0417(8) Uani 1 1 d . . .
H35 H 0.1728 -0.4823 0.2680 0.050 Uiso 1 1 calc R . .
C28 C 0.3202(3) -0.1198(3) -0.05046(15) 0.0508(9) Uani 1 1 d . . .
H28 H 0.3293 -0.1366 -0.0966 0.061 Uiso 1 1 calc R . .
C27 C 0.3134(3) -0.0151(3) -0.02262(15) 0.0516(9) Uani 1 1 d . . .
H27 H 0.3175 0.0396 -0.0500 0.062 Uiso 1 1 calc R . .
C9 C 0.2515(3) 0.3886(3) 0.54324(15) 0.0439(8) Uani 1 1 d . . .
H9 H 0.3280 0.4149 0.5742 0.053 Uiso 1 1 calc R . .
C17 C -0.3864(3) -0.0945(3) 0.19240(16) 0.0488(9) Uani 1 1 d . . .
H17 H -0.4397 -0.0857 0.1562 0.059 Uiso 1 1 calc R . .
C54 C 0.6306(3) 0.4869(3) 0.24795(14) 0.0373(7) Uani 1 1 d . . .
H54 H 0.5711 0.5232 0.2499 0.045 Uiso 1 1 calc R . .
C16 C -0.4342(3) -0.1775(3) 0.23023(17) 0.0476(9) Uani 1 1 d . . .
H16 H -0.5188 -0.2264 0.2187 0.057 Uiso 1 1 calc R . .
C10 C 0.1539(3) 0.4222(3) 0.56094(16) 0.0475(8) Uani 1 1 d . . .
H10 H 0.1648 0.4723 0.6033 0.057 Uiso 1 1 calc R . .
C51 C 0.8058(3) 0.3809(3) 0.23986(17) 0.0532(9) Uani 1 1 d . . .
H51 H 0.8654 0.3450 0.2367 0.064 Uiso 1 1 calc R . .
C47 C 0.0138(3) 0.4085(3) 0.10647(15) 0.0444(8) Uani 1 1 d . . .
H47 H -0.0726 0.3942 0.1026 0.053 Uiso 1 1 calc R . .
C45 C 0.2172(3) 0.5185(3) 0.08479(15) 0.0477(8) Uani 1 1 d . . .
H45 H 0.2671 0.5770 0.0654 0.057 Uiso 1 1 calc R . .
C46 C 0.0898(4) 0.4968(3) 0.07987(16) 0.0541(9) Uani 1 1 d . . .
H46 H 0.0542 0.5425 0.0582 0.065 Uiso 1 1 calc R . .
C52 C 0.8425(3) 0.4992(3) 0.24500(17) 0.0545(10) Uani 1 1 d . . .
H52 H 0.9268 0.5429 0.2454 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.8372(17) . ?
Al1 O1 1.8373(17) . ?
Al1 O2 1.8688(18) . ?
Al1 N1 2.030(2) . ?
Al1 N3 2.028(2) . ?
Al1 N5 2.043(2) . ?
O3 C1 1.284(3) . ?
O1 C6 1.285(3) . ?
O2 C4 1.275(3) . ?
N5 C2 1.318(3) . ?
N5 C37 1.453(3) . ?
N3 C5 1.308(3) . ?
N3 C19 1.443(3) . ?
N1 C3 1.312(3) . ?
N1 C55 1.445(3) . ?
N6 C1 1.313(3) . ?
N6 C2 1.367(3) . ?
N4 C6 1.325(3) . ?
N4 C5 1.362(3) . ?
N2 C4 1.315(3) . ?
N2 C3 1.360(3) . ?
C2 C31 1.497(3) . ?
C5 C13 1.505(3) . ?
C31 C36 1.383(3) . ?
C31 C32 1.393(3) . ?
C1 C25 1.487(3) . ?
C55 C60 1.375(3) . ?
C55 C56 1.389(3) . ?
C19 C24 1.377(3) . ?
C19 C20 1.384(3) . ?
C4 C43 1.493(3) . ?
C25 C26 1.374(4) . ?
C25 C30 1.390(4) . ?
C37 C38 1.379(3) . ?
C37 C42 1.396(3) . ?
C6 C7 1.479(3) . ?
C38 C39 1.382(3) . ?
C43 C44 1.385(4) . ?
C43 C48 1.388(3) . ?
C42 C41 1.378(3) . ?
C60 C59 1.392(3) . ?
C13 C18 1.386(4) . ?
C13 C14 1.387(4) . ?
C20 C21 1.382(3) . ?
C7 C8 1.382(3) . ?
C7 C12 1.392(3) . ?
C41 C40 1.372(3) . ?
C24 C23 1.392(3) . ?
C21 C22 1.374(4) . ?
C56 C57 1.387(3) . ?
C40 C39 1.388(4) . ?
C3 C49 1.503(3) . ?
C59 C58 1.384(4) . ?
C48 C47 1.387(4) . ?
C32 C33 1.382(4) . ?
C23 C22 1.370(4) . ?
C14 C15 1.391(3) . ?
C12 C11 1.376(4) . ?
C36 C35 1.386(4) . ?
C49 C54 1.380(4) . ?
C49 C50 1.384(4) . ?
C33 C34 1.378(4) . ?
C8 C9 1.381(4) . ?
C30 C29 1.383(4) . ?
C58 C57 1.372(4) . ?
C50 C51 1.389(4) . ?
C15 C16 1.385(4) . ?
C18 C17 1.389(4) . ?
C53 C52 1.370(4) . ?
C53 C54 1.382(4) . ?
C26 C27 1.387(4) . ?
C34 C35 1.377(4) . ?
C11 C10 1.382(4) . ?
C44 C45 1.367(4) . ?
C29 C28 1.367(4) . ?
C28 C27 1.362(4) . ?
C9 C10 1.371(4) . ?
C17 C16 1.377(4) . ?
C51 C52 1.375(4) . ?
C47 C46 1.376(4) . ?
C45 C46 1.372(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O1 178.32(8) . . ?
O3 Al1 O2 89.20(8) . . ?
O1 Al1 O2 91.48(8) . . ?
O3 Al1 N1 87.39(8) . . ?
O1 Al1 N1 91.11(8) . . ?
O2 Al1 N1 87.72(8) . . ?
O3 Al1 N3 92.51(8) . . ?
O1 Al1 N3 89.06(8) . . ?
O2 Al1 N3 86.41(8) . . ?
N1 Al1 N3 174.13(9) . . ?
O3 Al1 N5 87.91(8) . . ?
O1 Al1 N5 91.56(8) . . ?
O2 Al1 N5 174.08(8) . . ?
N1 Al1 N5 97.30(8) . . ?
N3 Al1 N5 88.57(8) . . ?
C1 O3 Al1 131.89(17) . . ?
C6 O1 Al1 130.44(15) . . ?
C4 O2 Al1 127.91(16) . . ?
C2 N5 C37 117.2(2) . . ?
C2 N5 Al1 124.20(17) . . ?
C37 N5 Al1 117.30(15) . . ?
C5 N3 C19 118.9(2) . . ?
C5 N3 Al1 123.61(16) . . ?
C19 N3 Al1 117.50(14) . . ?
C3 N1 C55 116.6(2) . . ?
C3 N1 Al1 122.61(17) . . ?
C55 N1 Al1 120.77(16) . . ?
C1 N6 C2 121.3(2) . . ?
C6 N4 C5 121.9(2) . . ?
C4 N2 C3 121.9(2) . . ?
N5 C2 N6 126.4(2) . . ?
N5 C2 C31 122.3(2) . . ?
N6 C2 C31 111.2(2) . . ?
N3 C5 N4 126.9(2) . . ?
N3 C5 C13 120.6(2) . . ?
N4 C5 C13 112.5(2) . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 C2 118.9(2) . . ?
C32 C31 C2 121.7(2) . . ?
O3 C1 N6 127.9(2) . . ?
O3 C1 C25 114.7(2) . . ?
N6 C1 C25 117.4(2) . . ?
C60 C55 C56 119.9(2) . . ?
C60 C55 N1 119.3(2) . . ?
C56 C55 N1 120.8(2) . . ?
C24 C19 C20 119.1(2) . . ?
C24 C19 N3 119.6(2) . . ?
C20 C19 N3 121.2(2) . . ?
O2 C4 N2 127.8(2) . . ?
O2 C4 C43 116.5(2) . . ?
N2 C4 C43 115.7(2) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 C1 120.9(2) . . ?
C30 C25 C1 120.3(3) . . ?
C38 C37 C42 118.6(2) . . ?
C38 C37 N5 121.6(2) . . ?
C42 C37 N5 119.7(2) . . ?
O1 C6 N4 127.2(2) . . ?
O1 C6 C7 116.2(2) . . ?
N4 C6 C7 116.7(2) . . ?
C37 C38 C39 120.2(2) . . ?
C44 C43 C48 119.1(3) . . ?
C44 C43 C4 120.0(2) . . ?
C48 C43 C4 120.8(2) . . ?
C41 C42 C37 120.8(2) . . ?
C55 C60 C59 120.3(3) . . ?
C18 C13 C14 119.8(2) . . ?
C18 C13 C5 120.8(3) . . ?
C14 C13 C5 119.4(2) . . ?
C21 C20 C19 120.7(3) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 C6 120.2(2) . . ?
C12 C7 C6 120.4(2) . . ?
C40 C41 C42 120.5(2) . . ?
C19 C24 C23 120.1(3) . . ?
C22 C21 C20 119.9(3) . . ?
C57 C56 C55 119.4(2) . . ?
C41 C40 C39 118.9(2) . . ?
C38 C39 C40 120.9(2) . . ?
N1 C3 N2 125.8(2) . . ?
N1 C3 C49 123.9(2) . . ?
N2 C3 C49 110.3(2) . . ?
C58 C59 C60 119.7(3) . . ?
C47 C48 C43 120.1(3) . . ?
C33 C32 C31 120.1(3) . . ?
C22 C23 C24 120.3(3) . . ?
C13 C14 C15 119.7(3) . . ?
C11 C12 C7 120.0(3) . . ?
C31 C36 C35 120.3(3) . . ?
C54 C49 C50 118.9(3) . . ?
C54 C49 C3 118.6(2) . . ?
C50 C49 C3 122.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C9 C8 C7 120.0(3) . . ?
C29 C30 C25 119.9(3) . . ?
C57 C58 C59 119.9(3) . . ?
C49 C50 C51 119.6(3) . . ?
C16 C15 C14 120.4(3) . . ?
C58 C57 C56 120.8(3) . . ?
C23 C22 C21 120.0(3) . . ?
C13 C18 C17 120.0(3) . . ?
C52 C53 C54 119.2(3) . . ?
C25 C26 C27 120.4(3) . . ?
C35 C34 C33 119.9(3) . . ?
C12 C11 C10 120.4(3) . . ?
C45 C44 C43 120.9(3) . . ?
C28 C29 C30 120.8(3) . . ?
C34 C35 C36 120.2(3) . . ?
C27 C28 C29 119.5(3) . . ?
C28 C27 C26 120.6(3) . . ?
C10 C9 C8 120.6(3) . . ?
C16 C17 C18 120.5(3) . . ?
C53 C54 C49 121.4(3) . . ?
C17 C16 C15 119.6(3) . . ?
C9 C10 C11 119.6(3) . . ?
C52 C51 C50 120.5(3) . . ?
C46 C47 C48 119.2(3) . . ?
C44 C45 C46 119.5(3) . . ?
C45 C46 C47 121.1(3) . . ?
C53 C52 C51 120.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.047
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 184 12 ' '
2 0.500 0.500 0.500 14 0 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 967875'
