# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg48
_database_code_depnum_ccdc_archive 'CCDC 1020090'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           'APEX2 v2013.10-0'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 Al N2'
_chemical_formula_sum            'C24 H33 Al N2'
_chemical_formula_weight         376.50

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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   22.9414(9)
_cell_length_b                   12.2109(5)
_cell_length_c                   8.0965(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2268.11(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2975
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27611
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         37.04
_reflns_number_total             5968
_reflns_number_gt                3426
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0724P)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         5968
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.40023(2) 0.2500 1.19187(6) 0.01567(12) Uani 1 2 d S . .
C1 C 0.35129(6) 0.2500 0.97292(19) 0.0126(3) Uani 1 2 d S . .
C2 C 0.32296(7) 0.2500 0.7037(2) 0.0176(3) Uani 1 2 d S . .
H2 H 0.3249 0.2500 0.5865 0.021 Uiso 1 2 calc SR . .
C3 C 0.27408(7) 0.2500 0.7972(2) 0.0174(3) Uani 1 2 d S . .
H3 H 0.2350 0.2500 0.7584 0.021 Uiso 1 2 calc SR . .
C4 C 0.25254(6) 0.2500 1.09939(19) 0.0125(3) Uani 1 2 d S . .
C5 C 0.23351(5) 0.15002(10) 1.16254(14) 0.0157(2) Uani 1 1 d . . .
C6 C 0.25107(6) 0.04363(11) 1.08438(18) 0.0248(3) Uani 1 1 d . . .
H6A H 0.2382 -0.0173 1.1542 0.037 Uiso 1 1 calc R . .
H6B H 0.2936 0.0413 1.0727 0.037 Uiso 1 1 calc R . .
H6C H 0.2329 0.0374 0.9752 0.037 Uiso 1 1 calc R . .
C7 C 0.19646(5) 0.15254(11) 1.29905(15) 0.0201(2) Uani 1 1 d . . .
H7 H 0.1833 0.0853 1.3449 0.024 Uiso 1 1 calc R . .
C8 C 0.17815(7) 0.2500 1.3699(2) 0.0215(4) Uani 1 2 d S . .
C9 C 0.13738(8) 0.2500 1.5168(2) 0.0355(6) Uani 1 2 d S . .
H9A H 0.0980 0.2301 1.4804 0.053 Uiso 0.50 1 calc PR . .
H9B H 0.1366 0.3232 1.5665 0.053 Uiso 0.50 1 calc PR . .
H9C H 0.1510 0.1967 1.5986 0.053 Uiso 0.50 1 calc PR . .
C10 C 0.42941(7) 0.2500 0.75589(19) 0.0143(3) Uani 1 2 d S . .
C11 C 0.45667(5) 0.14978(11) 0.72700(14) 0.0176(2) Uani 1 1 d . . .
C12 C 0.42703(7) 0.04287(12) 0.76568(18) 0.0275(3) Uani 1 1 d . . .
H12A H 0.4181 0.0396 0.8840 0.041 Uiso 1 1 calc R . .
H12B H 0.4529 -0.0180 0.7361 0.041 Uiso 1 1 calc R . .
H12C H 0.3908 0.0374 0.7022 0.041 Uiso 1 1 calc R . .
C13 C 0.51295(6) 0.15209(13) 0.66138(15) 0.0234(3) Uani 1 1 d . . .
H13 H 0.5324 0.0849 0.6404 0.028 Uiso 1 1 calc R . .
C14 C 0.54123(7) 0.2500 0.6259(2) 0.0241(4) Uani 1 2 d S . .
C15 C 0.60090(9) 0.2500 0.5480(3) 0.0393(6) Uani 1 2 d S . .
H15A H 0.6251 0.1937 0.6004 0.059 Uiso 0.50 1 calc PR . .
H15B H 0.6191 0.3219 0.5634 0.059 Uiso 0.50 1 calc PR . .
H15C H 0.5973 0.2344 0.4297 0.059 Uiso 0.50 1 calc PR . .
C16 C 0.48402(8) 0.2500 1.1342(2) 0.0262(4) Uani 1 2 d S . .
H16A H 0.4918 0.1916 1.0542 0.039 Uiso 0.50 1 calc PR . .
H16B H 0.5072 0.2376 1.2341 0.039 Uiso 0.50 1 calc PR . .
H16C H 0.4945 0.3208 1.0857 0.039 Uiso 0.50 1 calc PR . .
C17 C 0.37863(6) 0.11286(12) 1.31005(16) 0.0239(3) Uani 1 1 d . . .
H17A H 0.3837 0.0501 1.2359 0.036 Uiso 1 1 calc R . .
H17B H 0.3378 0.1171 1.3455 0.036 Uiso 1 1 calc R . .
H17C H 0.4038 0.1038 1.4070 0.036 Uiso 1 1 calc R . .
N1 N 0.36955(5) 0.2500 0.81253(16) 0.0139(2) Uani 1 2 d S . .
N2 N 0.29200(5) 0.2500 0.96019(16) 0.0129(2) Uani 1 2 d S . .


_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 C16 1.9780(19) . ?
Al1 C17 1.9914(14) 7_565 ?
Al1 C17 1.9914(14) . ?
Al1 C1 2.0984(16) . ?
C1 N2 1.3641(19) . ?
C1 N1 1.365(2) . ?
C2 C3 1.353(2) . ?
C2 N1 1.385(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3937(14) 7_565 ?
C4 C5 1.3938(14) . ?
C4 N2 1.446(2) . ?
C5 C7 1.3947(17) . ?
C5 C6 1.5001(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3863(16) . ?
C7 H7 0.9500 . ?
C8 C7 1.3864(16) 7_565 ?
C8 C9 1.513(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3941(14) . ?
C10 C11 1.3941(15) 7_565 ?
C10 N1 1.448(2) . ?
C11 C13 1.3964(17) . ?
C11 C12 1.5049(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3903(17) . ?
C13 H13 0.9500 . ?
C14 C13 1.3903(17) 7_565 ?
C14 C15 1.507(3) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Al1 C17 110.81(5) . 7_565 ?
C16 Al1 C17 110.81(5) . . ?
C17 Al1 C17 114.48(9) 7_565 . ?
C16 Al1 C1 108.70(7) . . ?
C17 Al1 C1 105.83(5) 7_565 . ?
C17 Al1 C1 105.83(5) . . ?
N2 C1 N1 103.55(13) . . ?
N2 C1 Al1 126.68(11) . . ?
N1 C1 Al1 129.77(11) . . ?
C3 C2 N1 106.48(14) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 106.72(14) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C5 C4 C5 122.32(15) 7_565 . ?
C5 C4 N2 118.83(7) 7_565 . ?
C5 C4 N2 118.83(7) . . ?
C4 C5 C7 117.53(12) . . ?
C4 C5 C6 121.32(11) . . ?
C7 C5 C6 121.14(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C5 122.12(12) . . ?
C8 C7 H7 118.9 . . ?
C5 C7 H7 118.9 . . ?
C7 C8 C7 118.27(15) . 7_565 ?
C7 C8 C9 120.84(8) . . ?
C7 C8 C9 120.84(8) 7_565 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C11 122.75(15) . 7_565 ?
C11 C10 N1 118.60(8) . . ?
C11 C10 N1 118.60(8) 7_565 . ?
C10 C11 C13 117.45(12) . . ?
C10 C11 C12 121.58(11) . . ?
C13 C11 C12 120.96(12) . . ?
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 . . ?
C14 C13 C11 121.83(13) . . ?
C14 C13 H13 119.1 . . ?
C11 C13 H13 119.1 . . ?
C13 C14 C13 118.62(16) 7_565 . ?
C13 C14 C15 120.69(8) 7_565 . ?
C13 C14 C15 120.68(8) . . ?
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 . . ?
Al1 C16 H16A 109.5 . . ?
Al1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al1 C17 H17A 109.5 . . ?
Al1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 N1 C2 111.62(13) . . ?
C1 N1 C10 126.34(13) . . ?
C2 N1 C10 122.04(13) . . ?
C1 N2 C3 111.64(13) . . ?
C1 N2 C4 124.44(13) . . ?
C3 N2 C4 123.92(13) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        37.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1020091'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H35 Al N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         378.52
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.7329(18)
_cell_length_b                   16.5921(14)
_cell_length_c                   15.9863(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4703.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2169
_cell_measurement_theta_min      2.6036
_cell_measurement_theta_max      18.6308
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648

_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            36156
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_full        27.06
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             10236
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1521
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.989
_refine_ls_number_reflns         10236
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?


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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 -0.07435(8) 0.97158(9) 0.00780(10) 0.0226(4) Uani d . . . 1 . .
Al Al2 0.32380(8) 0.53223(9) 0.33497(10) 0.0210(3) Uani d . . . 1 . .
C C1 -0.1469(3) 1.0287(3) 0.0822(4) 0.0343(14) Uani d . . . 1 . .
H H1A -0.1284 1.0833 0.0933 0.051 Uiso calc U . R 1 . .
H H1B -0.1516 0.9992 0.135 0.051 Uiso calc U . R 1 . .
H H1C -0.1962 1.0316 0.0548 0.051 Uiso calc U . R 1 . .
C C2 -0.0421(3) 1.0428(3) -0.0856(4) 0.0349(14) Uani d . . . 1 . .
H H2A -0.0832 1.0476 -0.1263 0.052 Uiso calc U . R 1 . .
H H2B 0.0024 1.0195 -0.113 0.052 Uiso calc U . R 1 . .
H H2C -0.0295 1.0962 -0.0636 0.052 Uiso calc U . R 1 . .
C C3 -0.1170(3) 0.8682(3) -0.0338(4) 0.0365(15) Uani d . . . 1 . .
H H3A -0.1616 0.8792 -0.0681 0.055 Uiso calc U . R 1 . .
H H3B -0.1313 0.8343 0.0139 0.055 Uiso calc U . R 1 . .
H H3C -0.0791 0.8401 -0.0676 0.055 Uiso calc U . R 1 . .
C C4 0.0214(3) 0.9463(3) 0.0824(3) 0.0200(11) Uani d . . . 1 . .
C C5 0.1167(3) 0.8777(3) 0.1586(4) 0.0371(16) Uani d . . . 1 . .
H H5A 0.1591 0.8515 0.1287 0.045 Uiso calc U . R 1 . .
H H5B 0.1101 0.8518 0.2139 0.045 Uiso calc U . R 1 . .
C C6 0.1294(3) 0.9685(3) 0.1672(4) 0.0269(13) Uani d . . . 1 . .
H H6A 0.1233 0.9864 0.2259 0.032 Uiso calc U . R 1 . .
H H6B 0.18 0.9843 0.147 0.032 Uiso calc U . R 1 . .
C C7 0.0611(3) 1.0885(3) 0.1023(4) 0.0187(11) Uani d . . . 1 . .
C C8 0.0976(3) 1.1258(3) 0.0356(4) 0.0250(13) Uani d . . . 1 . .
C C9 0.1477(3) 1.0797(3) -0.0237(4) 0.0361(15) Uani d . . . 1 . .
H H9A 0.1538 1.1105 -0.0756 0.054 Uiso calc U . R 1 . .
H H9B 0.1246 1.0274 -0.0364 0.054 Uiso calc U . R 1 . .
H H9C 0.1971 1.0713 0.0023 0.054 Uiso calc U . R 1 . .
C C10 0.0883(3) 1.2088(3) 0.0260(4) 0.0286(14) Uani d . . . 1 . .
H H10 0.1122 1.2354 -0.0195 0.034 Uiso calc U . R 1 . .
C C11 0.0448(3) 1.2532(3) 0.0817(4) 0.0265(13) Uani d . . . 1 . .
C C12 0.0343(3) 1.3439(3) 0.0698(4) 0.0377(16) Uani d . . . 1 . .
H H12A 0.0806 1.3672 0.0468 0.057 Uiso calc U . R 1 . .
H H12B 0.0231 1.369 0.1239 0.057 Uiso calc U . R 1 . .
H H12C -0.0076 1.3536 0.0311 0.057 Uiso calc U . R 1 . .
C C13 0.0119(3) 1.2146(3) 0.1495(4) 0.0271(13) Uani d . . . 1 . .
H H13 -0.0168 1.2453 0.1882 0.033 Uiso calc U . R 1 . .
C C14 0.0199(3) 1.1317(3) 0.1621(3) 0.0227(12) Uani d . . . 1 . .
C C15 -0.0134(3) 1.0921(3) 0.2389(4) 0.0343(14) Uani d . . . 1 . .
H H15A -0.0361 1.0403 0.2232 0.051 Uiso calc U . R 1 . .
H H15B -0.0522 1.1272 0.2628 0.051 Uiso calc U . R 1 . .
H H15C 0.0264 1.083 0.2803 0.051 Uiso calc U . R 1 . .
C C16 0.0180(3) 0.7951(3) 0.0876(3) 0.0216(12) Uani d . . . 1 . .
C C17 -0.0295(3) 0.7560(3) 0.1441(3) 0.0224(12) Uani d . . . 1 . .
C C18 -0.0578(3) 0.7976(3) 0.2223(4) 0.0384(16) Uani d . . . 1 . .
H H18A -0.0148 0.8132 0.2572 0.058 Uiso calc U . R 1 . .
H H18B -0.0904 0.7607 0.2536 0.058 Uiso calc U . R 1 . .
H H18C -0.0864 0.8458 0.2066 0.058 Uiso calc U . R 1 . .
C C19 -0.0483(3) 0.6755(3) 0.1269(3) 0.0237(12) Uani d . . . 1 . .
H H19 -0.0801 0.6473 0.1646 0.028 Uiso calc U . R 1 . .
C C20 -0.0216(3) 0.6356(3) 0.0561(4) 0.0228(12) Uani d . . . 1 . .
C C21 -0.0381(3) 0.5466(3) 0.0425(4) 0.0337(14) Uani d . . . 1 . .
H H21A -0.0433 0.5197 0.0968 0.051 Uiso calc U . R 1 . .
H H21B 0.0034 0.5219 0.0112 0.051 Uiso calc U . R 1 . .
H H21C -0.0851 0.5407 0.0109 0.051 Uiso calc U . R 1 . .
C C22 0.0232(3) 0.6780(3) 0.0003(4) 0.0249(12) Uani d . . . 1 . .
H H22 0.0402 0.6518 -0.0491 0.03 Uiso calc U . R 1 . .
C C23 0.0441(3) 0.7584(3) 0.0144(4) 0.0236(12) Uani d . . . 1 . .
C C24 0.0936(3) 0.8026(3) -0.0467(4) 0.0342(15) Uani d . . . 1 . .
H H24A 0.0682 0.8519 -0.0651 0.051 Uiso calc U . R 1 . .
H H24B 0.1035 0.768 -0.0952 0.051 Uiso calc U . R 1 . .
H H24C 0.1415 0.8166 -0.0195 0.051 Uiso calc U . R 1 . .
C C25 0.2965(3) 0.5837(3) 0.4442(3) 0.0246(12) Uani d . . . 1 . .
H H25A 0.2484 0.5616 0.4641 0.037 Uiso calc U . R 1 . .
H H25B 0.2916 0.6421 0.4366 0.037 Uiso calc U . R 1 . .
H H25C 0.336 0.5726 0.4855 0.037 Uiso calc U . R 1 . .
C C26 0.4075(3) 0.5892(4) 0.2750(4) 0.0353(15) Uani d . . . 1 . .
H H26A 0.4554 0.5782 0.3034 0.053 Uiso calc U . R 1 . .
H H26B 0.3979 0.6473 0.2752 0.053 Uiso calc U . R 1 . .
H H26C 0.4102 0.5698 0.2172 0.053 Uiso calc U . R 1 . .
C C27 0.3508(3) 0.4161(3) 0.3489(4) 0.0339(14) Uani d . . . 1 . .
H H27A 0.4015 0.4118 0.3729 0.051 Uiso calc U . R 1 . .
H H27B 0.3497 0.3893 0.2943 0.051 Uiso calc U . R 1 . .
H H27C 0.3145 0.3902 0.3865 0.051 Uiso calc U . R 1 . .
C C28 0.2261(3) 0.5457(3) 0.2593(3) 0.0175(11) Uani d . . . 1 . .
C C29 0.1257(3) 0.6091(3) 0.1878(4) 0.0364(16) Uani d . . . 1 . .
H H29A 0.1353 0.6369 0.1341 0.044 Uiso calc U . R 1 . .
H H29B 0.0796 0.6316 0.2137 0.044 Uiso calc U . R 1 . .
C C30 0.1191(3) 0.5176(3) 0.1755(4) 0.0275(13) Uani d . . . 1 . .
H H30A 0.0728 0.4961 0.2018 0.033 Uiso calc U . R 1 . .
H H30B 0.1196 0.503 0.1155 0.033 Uiso calc U . R 1 . .
C C31 0.2145(3) 0.6953(3) 0.2711(3) 0.0220(12) Uani d . . . 1 . .
C C32 0.2639(3) 0.7390(3) 0.2214(3) 0.0242(12) Uani d . . . 1 . .
C C33 0.2943(3) 0.7062(3) 0.1399(3) 0.0343(14) Uani d . . . 1 . .
H H33A 0.3077 0.6493 0.1469 0.051 Uiso calc U . R 1 . .
H H33B 0.3392 0.7368 0.1235 0.051 Uiso calc U . R 1 . .
H H33C 0.2558 0.7113 0.0963 0.051 Uiso calc U . R 1 . .
C C34 0.2823(3) 0.8175(3) 0.2468(4) 0.0263(13) Uani d . . . 1 . .
H H34 0.3173 0.8478 0.2146 0.032 Uiso calc U . R 1 . .
C C35 0.2512(3) 0.8518(3) 0.3173(4) 0.0268(13) Uani d . . . 1 . .
C C36 0.2719(3) 0.9367(3) 0.3423(4) 0.0389(16) Uani d . . . 1 . .
H H36A 0.3164 0.9354 0.3787 0.058 Uiso calc U . R 1 . .
H H36B 0.2297 0.9613 0.3724 0.058 Uiso calc U . R 1 . .
H H36C 0.2832 0.9684 0.2922 0.058 Uiso calc U . R 1 . .
C C37 0.2010(3) 0.8068(3) 0.3653(4) 0.0285(13) Uani d . . . 1 . .
H H37 0.1801 0.83 0.4144 0.034 Uiso calc U . R 1 . .
C C38 0.1805(3) 0.7281(3) 0.3430(4) 0.0236(12) Uani d . . . 1 . .
C C39 0.1235(3) 0.6826(3) 0.3943(4) 0.0382(16) Uani d . . . 1 . .
H H39A 0.1409 0.6271 0.4025 0.057 Uiso calc U . R 1 . .
H H39B 0.0749 0.6821 0.365 0.057 Uiso calc U . R 1 . .
H H39C 0.1175 0.7089 0.4488 0.057 Uiso calc U . R 1 . .
C C40 0.2014(3) 0.4017(3) 0.2217(3) 0.0184(11) Uani d . . . 1 . .
C C41 0.2362(3) 0.3639(3) 0.1548(3) 0.0232(12) Uani d . . . 1 . .
C C42 0.2621(3) 0.4099(3) 0.0784(4) 0.0370(15) Uani d . . . 1 . .
H H42A 0.2181 0.427 0.0459 0.055 Uiso calc U . R 1 . .
H H42B 0.2941 0.375 0.0438 0.055 Uiso calc U . R 1 . .
H H42C 0.291 0.4573 0.0959 0.055 Uiso calc U . R 1 . .
C C43 0.2462(3) 0.2800(3) 0.1593(4) 0.0309(14) Uani d . . . 1 . .
H H43 0.2702 0.2527 0.1143 0.037 Uiso calc U . R 1 . .
C C44 0.2219(3) 0.2361(3) 0.2280(4) 0.0298(14) Uani d . . . 1 . .
C C45 0.2337(4) 0.1455(3) 0.2327(5) 0.0484(19) Uani d . . . 1 . .
H H45A 0.2742 0.1336 0.2725 0.073 Uiso calc U . R 1 . .
H H45B 0.2474 0.1249 0.1773 0.073 Uiso calc U . R 1 . .
H H45C 0.187 0.1196 0.2515 0.073 Uiso calc U . R 1 . .
C C46 0.1868(3) 0.2756(3) 0.2932(4) 0.0289(14) Uani d . . . 1 . .
H H46 0.1703 0.2455 0.3403 0.035 Uiso calc U . R 1 . .
C C47 0.1749(3) 0.3595(3) 0.2914(3) 0.0252(12) Uani d . . . 1 . .
C C48 0.1373(3) 0.4013(4) 0.3638(4) 0.0347(14) Uani d . . . 1 . .
H H48A 0.1736 0.4372 0.3912 0.052 Uiso calc U . R 1 . .
H H48B 0.1194 0.361 0.404 0.052 Uiso calc U . R 1 . .
H H48C 0.0944 0.4329 0.3433 0.052 Uiso calc U . R 1 . .
N N1 0.0691(2) 1.0020(2) 0.1129(3) 0.0232(11) Uani d . . . 1 . .
N N2 0.0460(2) 0.8745(2) 0.1085(3) 0.0239(10) Uani d . . . 1 . .
N N3 0.1913(2) 0.6160(2) 0.2448(3) 0.0234(11) Uani d . . . 1 . .
N N4 0.1879(2) 0.4882(2) 0.2189(3) 0.0206(10) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 C2 . 1.988(6) ?
Al1 C3 . 1.989(5) ?
Al1 C1 . 1.991(5) ?
Al1 C4 . 2.117(5) ?
Al2 C27 . 1.999(5) ?
Al2 C26 . 2.004(6) ?
Al2 C25 . 2.004(5) ?
Al2 C28 . 2.125(5) ?
C4 N2 . 1.336(6) ?
C4 N1 . 1.344(6) ?
C5 N2 . 1.488(7) ?
C5 C6 . 1.530(7) ?
C6 N1 . 1.485(6) ?
C7 C8 . 1.392(8) ?
C7 C14 . 1.400(7) ?
C7 N1 . 1.452(6) ?
C8 C10 . 1.396(7) ?
C8 C9 . 1.507(7) ?
C10 C11 . 1.390(7) ?
C11 C13 . 1.387(8) ?
C11 C12 . 1.528(7) ?
C13 C14 . 1.398(7) ?
C14 C15 . 1.513(7) ?
C16 C17 . 1.394(7) ?
C16 C23 . 1.399(7) ?
C16 N2 . 1.447(6) ?
C17 C19 . 1.404(7) ?
C17 C18 . 1.514(7) ?
C19 C20 . 1.393(7) ?
C20 C22 . 1.386(7) ?
C20 C21 . 1.522(7) ?
C22 C23 . 1.404(7) ?
C23 C24 . 1.504(7) ?
C28 N4 . 1.337(6) ?
C28 N3 . 1.340(6) ?
C29 N3 . 1.481(7) ?
C29 C30 . 1.536(7) ?
C30 N4 . 1.486(6) ?
C31 C32 . 1.386(7) ?
C31 C38 . 1.408(7) ?
C31 N3 . 1.442(6) ?
C32 C34 . 1.403(7) ?
C32 C33 . 1.512(7) ?
C34 C35 . 1.379(8) ?
C35 C37 . 1.392(8) ?
C35 C36 . 1.510(6) ?
C37 C38 . 1.401(7) ?
C38 C39 . 1.505(7) ?
C40 C41 . 1.386(7) ?
C40 C47 . 1.397(7) ?
C40 N4 . 1.456(6) ?
C41 C43 . 1.405(7) ?
C41 C42 . 1.511(7) ?
C43 C44 . 1.387(8) ?
C44 C46 . 1.380(8) ?
C44 C45 . 1.520(7) ?
C46 C47 . 1.408(7) ?
C47 C48 . 1.505(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Al1 C3 . . 111.8(3) ?
C2 Al1 C1 . . 110.6(3) ?
C3 Al1 C1 . . 111.4(3) ?
C2 Al1 C4 . . 108.1(2) ?
C3 Al1 C4 . . 108.8(2) ?
C1 Al1 C4 . . 106.0(2) ?
C27 Al2 C26 . . 109.3(3) ?
C27 Al2 C25 . . 111.8(2) ?
C26 Al2 C25 . . 113.3(2) ?
C27 Al2 C28 . . 111.1(2) ?
C26 Al2 C28 . . 106.4(2) ?
C25 Al2 C28 . . 104.8(2) ?
N2 C4 N1 . . 107.1(4) ?
N2 C4 Al1 . . 127.9(4) ?
N1 C4 Al1 . . 124.9(3) ?
N2 C5 C6 . . 101.9(4) ?
N1 C6 C5 . . 102.1(4) ?
C8 C7 C14 . . 122.6(4) ?
C8 C7 N1 . . 118.8(5) ?
C14 C7 N1 . . 118.5(5) ?
C7 C8 C10 . . 117.9(5) ?
C7 C8 C9 . . 122.1(5) ?
C10 C8 C9 . . 120.0(5) ?
C11 C10 C8 . . 121.2(5) ?
C13 C11 C10 . . 119.4(5) ?
C13 C11 C12 . . 120.0(5) ?
C10 C11 C12 . . 120.6(5) ?
C11 C13 C14 . . 121.6(5) ?
C13 C14 C7 . . 117.3(5) ?
C13 C14 C15 . . 120.3(5) ?
C7 C14 C15 . . 122.4(5) ?
C17 C16 C23 . . 122.6(5) ?
C17 C16 N2 . . 118.9(5) ?
C23 C16 N2 . . 118.4(5) ?
C16 C17 C19 . . 117.4(5) ?
C16 C17 C18 . . 121.5(5) ?
C19 C17 C18 . . 121.1(5) ?
C20 C19 C17 . . 122.0(5) ?
C22 C20 C19 . . 118.5(5) ?
C22 C20 C21 . . 120.7(5) ?
C19 C20 C21 . . 120.7(5) ?
C20 C22 C23 . . 122.0(5) ?
C16 C23 C22 . . 117.5(5) ?
C16 C23 C24 . . 121.6(5) ?
C22 C23 C24 . . 120.9(5) ?
N4 C28 N3 . . 107.7(4) ?
N4 C28 Al2 . . 127.8(3) ?
N3 C28 Al2 . . 124.5(4) ?
N3 C29 C30 . . 102.4(4) ?
N4 C30 C29 . . 101.7(4) ?
C32 C31 C38 . . 122.5(5) ?
C32 C31 N3 . . 119.3(5) ?
C38 C31 N3 . . 118.0(5) ?
C31 C32 C34 . . 117.8(5) ?
C31 C32 C33 . . 122.1(5) ?
C34 C32 C33 . . 120.0(5) ?
C35 C34 C32 . . 121.8(5) ?
C34 C35 C37 . . 119.1(5) ?
C34 C35 C36 . . 120.3(5) ?
C37 C35 C36 . . 120.7(5) ?
C35 C37 C38 . . 121.7(5) ?
C37 C38 C31 . . 117.2(5) ?
C37 C38 C39 . . 120.2(5) ?
C31 C38 C39 . . 122.6(5) ?
C41 C40 C47 . . 122.6(5) ?
C41 C40 N4 . . 119.7(5) ?
C47 C40 N4 . . 117.6(5) ?
C40 C41 C43 . . 117.7(5) ?
C40 C41 C42 . . 122.1(5) ?
C43 C41 C42 . . 120.2(5) ?
C44 C43 C41 . . 121.4(5) ?
C46 C44 C43 . . 119.3(5) ?
C46 C44 C45 . . 119.6(6) ?
C43 C44 C45 . . 121.1(6) ?
C44 C46 C47 . . 121.4(5) ?
C40 C47 C46 . . 117.5(5) ?
C40 C47 C48 . . 122.1(5) ?
C46 C47 C48 . . 120.4(5) ?
C4 N1 C7 . . 125.2(4) ?
C4 N1 C6 . . 114.0(4) ?
C7 N1 C6 . . 120.5(4) ?
C4 N2 C16 . . 128.9(4) ?
C4 N2 C5 . . 114.3(4) ?
C16 N2 C5 . . 116.5(4) ?
C28 N3 C31 . . 127.8(4) ?
C28 N3 C29 . . 113.6(4) ?
C31 N3 C29 . . 118.3(4) ?
C28 N4 C40 . . 127.3(4) ?
C28 N4 C30 . . 114.0(4) ?
C40 N4 C30 . . 118.3(4) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg63
_database_code_depnum_ccdc_archive 'CCDC 1020092'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           'APEX2 v2013.10-0'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 Al N2'
_chemical_formula_weight         460.66

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   P2(1)/c

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

_cell_length_a                   16.6982(12)
_cell_length_b                   19.5345(14)
_cell_length_c                   19.2491(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.602(3)
_cell_angle_gamma                90.00
_cell_volume                     5837.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1836
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56158
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_av_sigmaI/netI    0.1902
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.78
_reflns_number_total             15123
_reflns_number_gt                6812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0952P)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     SHELXL
_refine_ls_extinction_coef       0.0066(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15123
_refine_ls_number_parameters     794
_refine_ls_number_restraints     779
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.50083(6) 0.72285(5) 0.78334(5) 0.0191(2) Uani 1 1 d . . .
Al2 Al -0.00677(6) 0.76542(5) 0.76997(5) 0.0178(2) Uani 1 1 d . . .
C1 C 0.4437(2) 0.63444(16) 0.78846(19) 0.0305(8) Uani 1 1 d . . .
H1A H 0.3912 0.6434 0.7984 0.046 Uiso 1 1 calc R . .
H1B H 0.4830 0.6062 0.8287 0.046 Uiso 1 1 calc R . .
H1C H 0.4289 0.6102 0.7408 0.046 Uiso 1 1 calc R . .
C2 C 0.4318(2) 0.77657(16) 0.69311(18) 0.0276(8) Uani 1 1 d . . .
H2A H 0.4117 0.7462 0.6495 0.041 Uiso 1 1 calc R . .
H2B H 0.4677 0.8129 0.6846 0.041 Uiso 1 1 calc R . .
H2C H 0.3821 0.7970 0.7008 0.041 Uiso 1 1 calc R . .
C3 C 0.5311(2) 0.77514(16) 0.87856(17) 0.0273(8) Uani 1 1 d . . .
H3A H 0.5618 0.8171 0.8754 0.041 Uiso 1 1 calc R . .
H3B H 0.5680 0.7470 0.9201 0.041 Uiso 1 1 calc R . .
H3C H 0.4783 0.7871 0.8869 0.041 Uiso 1 1 calc R . .
C4 C 0.61835(18) 0.70362(14) 0.77017(15) 0.0148(6) Uani 1 1 d . . .
C5 C 0.75280(19) 0.71669(16) 0.76693(17) 0.0220(7) Uani 1 1 d . . .
H5 H 0.8047 0.7377 0.7684 0.026 Uiso 1 1 calc R . .
C6 C 0.73263(19) 0.64951(16) 0.75649(17) 0.0225(7) Uani 1 1 d . . .
H6 H 0.7677 0.6141 0.7492 0.027 Uiso 1 1 calc R . .
C7 C 0.67801(17) 0.82324(14) 0.77870(16) 0.0160(6) Uani 1 1 d . . .
C8 C 0.64460(18) 0.85952(16) 0.71128(16) 0.0211(7) Uani 1 1 d . . .
C9 C 0.6159(2) 0.82447(17) 0.63512(16) 0.0260(8) Uani 1 1 d . . .
H9 H 0.5967 0.7770 0.6409 0.031 Uiso 1 1 calc R . .
C10 C 0.5413(2) 0.8607(2) 0.57433(18) 0.0418(10) Uani 1 1 d . . .
H10A H 0.4933 0.8667 0.5915 0.063 Uiso 1 1 calc R . .
H10B H 0.5223 0.8330 0.5287 0.063 Uiso 1 1 calc R . .
H10C H 0.5606 0.9056 0.5639 0.063 Uiso 1 1 calc R . .
C11 C 0.6918(2) 0.81908(19) 0.60930(18) 0.0365(9) Uani 1 1 d . . .
H11A H 0.7115 0.8651 0.6031 0.055 Uiso 1 1 calc R . .
H11B H 0.6738 0.7946 0.5615 0.055 Uiso 1 1 calc R . .
H11C H 0.7390 0.7940 0.6468 0.055 Uiso 1 1 calc R . .
C12 C 0.64339(19) 0.93117(16) 0.71594(18) 0.0256(8) Uani 1 1 d . . .
H12 H 0.6205 0.9575 0.6715 0.031 Uiso 1 1 calc R . .
C13 C 0.6749(2) 0.96380(16) 0.78401(19) 0.0282(8) Uani 1 1 d . . .
H13 H 0.6729 1.0124 0.7858 0.034 Uiso 1 1 calc R . .
C14 C 0.70930(19) 0.92710(16) 0.84986(18) 0.0238(7) Uani 1 1 d . . .
H14 H 0.7313 0.9508 0.8962 0.029 Uiso 1 1 calc R . .
C15 C 0.71203(18) 0.85563(15) 0.84901(16) 0.0188(7) Uani 1 1 d . . .
C16 C 0.7560(2) 0.81582(16) 0.92144(17) 0.0246(7) Uani 1 1 d . . .
H16 H 0.7312 0.7686 0.9147 0.030 Uiso 1 1 calc R . .
C17 C 0.7431(2) 0.84874(19) 0.98939(17) 0.0359(9) Uani 1 1 d . . .
H17A H 0.7631 0.8171 1.0318 0.054 Uiso 1 1 calc R . .
H17B H 0.6819 0.8587 0.9769 0.054 Uiso 1 1 calc R . .
H17C H 0.7762 0.8914 1.0026 0.054 Uiso 1 1 calc R . .
C18 C 0.8526(2) 0.81014(19) 0.93655(18) 0.0358(9) Uani 1 1 d . . .
H18A H 0.8609 0.7844 0.8960 0.054 Uiso 1 1 calc R . .
H18B H 0.8815 0.7864 0.9841 0.054 Uiso 1 1 calc R . .
H18C H 0.8771 0.8561 0.9392 0.054 Uiso 1 1 calc R . .
C19 C 0.60802(18) 0.57605(14) 0.74687(16) 0.0159(6) Uani 1 1 d . . .
C20 C 0.54403(19) 0.56163(15) 0.67748(16) 0.0190(7) Uani 1 1 d . A .
C21 C 0.5125(2) 0.61530(17) 0.61552(17) 0.0269(8) Uani 1 1 d DU . .
H21A H 0.5280 0.6620 0.6376 0.032 Uiso 0.49(5) 1 calc PR A 2
H21 H 0.5160 0.6604 0.6411 0.032 Uiso 0.51(5) 1 calc PR A 1
C22 C 0.4198(7) 0.6081(13) 0.5613(12) 0.046(4) Uani 0.51(5) 1 d PDU A 1
H22A H 0.4136 0.5656 0.5328 0.069 Uiso 0.51(5) 1 calc PR A 1
H22B H 0.4048 0.6471 0.5269 0.069 Uiso 0.51(5) 1 calc PR A 1
H22C H 0.3812 0.6070 0.5892 0.069 Uiso 0.51(5) 1 calc PR A 1
C23 C 0.5729(11) 0.6207(9) 0.5720(10) 0.033(3) Uani 0.51(5) 1 d PDU A 1
H23A H 0.6308 0.6329 0.6064 0.049 Uiso 0.51(5) 1 calc PR A 1
H23B H 0.5515 0.6559 0.5334 0.049 Uiso 0.51(5) 1 calc PR A 1
H23C H 0.5749 0.5765 0.5486 0.049 Uiso 0.51(5) 1 calc PR A 1
C22A C 0.4142(6) 0.6100(12) 0.5761(10) 0.025(3) Uani 0.49(5) 1 d PDU A 2
H22D H 0.3997 0.5679 0.5463 0.038 Uiso 0.49(5) 1 calc PR A 2
H22E H 0.3928 0.6497 0.5434 0.038 Uiso 0.49(5) 1 calc PR A 2
H22F H 0.3873 0.6089 0.6136 0.038 Uiso 0.49(5) 1 calc PR A 2
C23A C 0.5541(13) 0.6034(13) 0.5576(10) 0.047(4) Uani 0.49(5) 1 d PDU A 2
H23D H 0.6169 0.6063 0.5821 0.070 Uiso 0.49(5) 1 calc PR A 2
H23E H 0.5339 0.6383 0.5185 0.070 Uiso 0.49(5) 1 calc PR A 2
H23F H 0.5382 0.5579 0.5353 0.070 Uiso 0.49(5) 1 calc PR A 2
C24 C 0.50968(19) 0.49626(15) 0.66671(17) 0.0220(7) Uani 1 1 d . . .
H24 H 0.4669 0.4845 0.6198 0.026 Uiso 1 1 calc R A .
C25 C 0.53650(19) 0.44754(16) 0.72298(17) 0.0231(7) Uani 1 1 d . A .
H25 H 0.5125 0.4028 0.7142 0.028 Uiso 1 1 calc R . .
C26 C 0.59787(19) 0.46391(15) 0.79156(17) 0.0220(7) Uani 1 1 d . . .
H26 H 0.6149 0.4305 0.8301 0.026 Uiso 1 1 calc R A .
C27 C 0.63545(18) 0.52870(15) 0.80541(16) 0.0184(7) Uani 1 1 d . A .
C28 C 0.70236(19) 0.54488(15) 0.88202(16) 0.0208(7) Uani 1 1 d . . .
H28 H 0.7235 0.5926 0.8811 0.025 Uiso 1 1 calc R A .
C29 C 0.6622(2) 0.54093(19) 0.94250(17) 0.0361(9) Uani 1 1 d . A .
H29A H 0.6150 0.5740 0.9310 0.054 Uiso 1 1 calc R . .
H29B H 0.7062 0.5516 0.9914 0.054 Uiso 1 1 calc R . .
H29C H 0.6399 0.4947 0.9434 0.054 Uiso 1 1 calc R . .
C30 C 0.7793(2) 0.49610(18) 0.90113(19) 0.0361(9) Uani 1 1 d . A .
H30A H 0.7603 0.4492 0.9047 0.054 Uiso 1 1 calc R . .
H30B H 0.8234 0.5095 0.9490 0.054 Uiso 1 1 calc R . .
H30C H 0.8034 0.4984 0.8619 0.054 Uiso 1 1 calc R . .
C31 C 0.0196(2) 0.71912(16) 0.86707(17) 0.0253(7) Uani 1 1 d . . .
H31A H 0.0511 0.7506 0.9076 0.038 Uiso 1 1 calc R . .
H31B H 0.0551 0.6786 0.8694 0.038 Uiso 1 1 calc R . .
H31C H -0.0342 0.7052 0.8724 0.038 Uiso 1 1 calc R . .
C32 C -0.0745(2) 0.70609(16) 0.68484(17) 0.0260(8) Uani 1 1 d . . .
H32A H -0.0462 0.6614 0.6896 0.039 Uiso 1 1 calc R . .
H32B H -0.0780 0.7277 0.6378 0.039 Uiso 1 1 calc R . .
H32C H -0.1326 0.6999 0.6850 0.039 Uiso 1 1 calc R . .
C33 C -0.0595(2) 0.85588(15) 0.77401(17) 0.0239(7) Uani 1 1 d . . .
H33A H -0.1150 0.8490 0.7795 0.036 Uiso 1 1 calc R . .
H33B H -0.0685 0.8811 0.7278 0.036 Uiso 1 1 calc R . .
H33C H -0.0211 0.8820 0.8167 0.036 Uiso 1 1 calc R . .
C34 C 0.10723(18) 0.77741(14) 0.74986(15) 0.0157(6) Uani 1 1 d . C .
C35 C 0.2076(2) 0.82059(17) 0.7085(2) 0.0340(9) Uani 1 1 d . . .
H35 H 0.2381 0.8520 0.6898 0.041 Uiso 1 1 calc R . .
C36 C 0.2276(2) 0.75439(17) 0.7257(2) 0.0335(9) Uani 1 1 d . C .
H36 H 0.2747 0.7300 0.7213 0.040 Uiso 1 1 calc R . .
C37 C 0.09879(18) 0.90242(15) 0.71741(16) 0.0180(7) Uani 1 1 d . . .
C38 C 0.13577(18) 0.94679(16) 0.77737(16) 0.0205(7) Uani 1 1 d . B .
C39 C 0.2074(2) 0.92455(18) 0.84891(17) 0.0301(8) Uani 1 1 d DU . .
H39A H 0.2125 0.8736 0.8476 0.036 Uiso 0.42(3) 1 calc PR B 2
H39 H 0.2287 0.8790 0.8395 0.036 Uiso 0.58(3) 1 calc PR B 1
C40 C 0.1769(7) 0.9163(9) 0.9135(6) 0.042(3) Uani 0.58(3) 1 d PDU B 1
H40A H 0.1540 0.9600 0.9230 0.063 Uiso 0.58(3) 1 calc PR B 1
H40B H 0.2254 0.9023 0.9583 0.063 Uiso 0.58(3) 1 calc PR B 1
H40C H 0.1317 0.8814 0.9010 0.063 Uiso 0.58(3) 1 calc PR B 1
C41 C 0.2829(7) 0.9757(7) 0.8682(8) 0.037(3) Uani 0.58(3) 1 d PDU B 1
H41A H 0.3045 0.9770 0.8273 0.056 Uiso 0.58(3) 1 calc PR B 1
H41B H 0.3293 0.9611 0.9142 0.056 Uiso 0.58(3) 1 calc PR B 1
H41C H 0.2630 1.0214 0.8754 0.056 Uiso 0.58(3) 1 calc PR B 1
C40A C 0.1825(11) 0.9433(12) 0.9166(8) 0.038(3) Uani 0.42(3) 1 d PDU B 2
H40D H 0.1821 0.9932 0.9217 0.057 Uiso 0.42(3) 1 calc PR B 2
H40E H 0.2246 0.9234 0.9622 0.057 Uiso 0.42(3) 1 calc PR B 2
H40F H 0.1251 0.9251 0.9087 0.057 Uiso 0.42(3) 1 calc PR B 2
C41A C 0.2946(9) 0.9553(12) 0.8584(10) 0.039(4) Uani 0.42(3) 1 d PDU B 2
H41D H 0.3088 0.9442 0.8146 0.058 Uiso 0.42(3) 1 calc PR B 2
H41E H 0.3388 0.9363 0.9033 0.058 Uiso 0.42(3) 1 calc PR B 2
H41F H 0.2924 1.0051 0.8633 0.058 Uiso 0.42(3) 1 calc PR B 2
C42 C 0.1040(2) 1.01327(16) 0.76938(17) 0.0236(7) Uani 1 1 d . . .
H42 H 0.1277 1.0447 0.8094 0.028 Uiso 1 1 calc R B .
C43 C 0.0389(2) 1.03477(16) 0.70483(17) 0.0248(7) Uani 1 1 d . B .
H43 H 0.0186 1.0806 0.7005 0.030 Uiso 1 1 calc R . .
C44 C 0.00337(19) 0.98909(16) 0.64635(17) 0.0221(7) Uani 1 1 d . . .
H44 H -0.0414 1.0041 0.6021 0.026 Uiso 1 1 calc R B .
C45 C 0.03205(19) 0.92147(15) 0.65120(16) 0.0190(7) Uani 1 1 d . B .
C46 C -0.0080(2) 0.87192(17) 0.58627(17) 0.0271(8) Uani 1 1 d DU . .
H46A H 0.0035 0.8297 0.6178 0.033 Uiso 0.169(9) 1 calc PR B 2
H46 H 0.0161 0.8250 0.6016 0.033 Uiso 0.831(9) 1 calc PR B 1
C47 C 0.0117(3) 0.8952(3) 0.5170(2) 0.0394(15) Uani 0.831(9) 1 d PDU B 1
H47A H -0.0149 0.9400 0.5001 0.059 Uiso 0.831(9) 1 calc PR B 1
H47B H -0.0118 0.8617 0.4767 0.059 Uiso 0.831(9) 1 calc PR B 1
H47C H 0.0741 0.8988 0.5305 0.059 Uiso 0.831(9) 1 calc PR B 1
C48 C -0.1059(3) 0.8702(7) 0.5651(6) 0.038(2) Uani 0.831(9) 1 d PDU B 1
H48A H -0.1192 0.8522 0.6072 0.056 Uiso 0.831(9) 1 calc PR B 1
H48B H -0.1319 0.8406 0.5215 0.056 Uiso 0.831(9) 1 calc PR B 1
H48C H -0.1291 0.9166 0.5533 0.056 Uiso 0.831(9) 1 calc PR B 1
C47A C 0.0591(15) 0.8563(15) 0.5505(15) 0.051(6) Uani 0.169(9) 1 d PDU B 2
H47D H 0.0373 0.8198 0.5133 0.077 Uiso 0.169(9) 1 calc PR B 2
H47E H 0.1131 0.8415 0.5894 0.077 Uiso 0.169(9) 1 calc PR B 2
H47F H 0.0694 0.8976 0.5262 0.077 Uiso 0.169(9) 1 calc PR B 2
C48A C -0.1061(11) 0.862(3) 0.552(3) 0.023(6) Uani 0.169(9) 1 d PDU B 2
H48D H -0.1343 0.9072 0.5462 0.034 Uiso 0.169(9) 1 calc PR B 2
H48E H -0.1247 0.8337 0.5850 0.034 Uiso 0.169(9) 1 calc PR B 2
H48F H -0.1220 0.8404 0.5031 0.034 Uiso 0.169(9) 1 calc PR B 2
C49 C 0.170(3) 0.6574(5) 0.7748(7) 0.017(2) Uani 0.55(4) 1 d PDU C 1
C50 C 0.2084(13) 0.6426(6) 0.8517(7) 0.0160(16) Uani 0.55(4) 1 d PDU C 1
C51 C 0.2431(10) 0.6982(7) 0.9109(7) 0.0208(19) Uani 0.55(4) 1 d PDU C 1
H51 H 0.2075 0.7403 0.8927 0.025 Uiso 0.55(4) 1 calc PR C 1
C52 C 0.2400(12) 0.6793(8) 0.9869(8) 0.026(2) Uani 0.55(4) 1 d PDU C 1
H52A H 0.1843 0.6581 0.9798 0.038 Uiso 0.55(4) 1 calc PR C 1
H52B H 0.2474 0.7206 1.0174 0.038 Uiso 0.55(4) 1 calc PR C 1
H52C H 0.2864 0.6468 1.0122 0.038 Uiso 0.55(4) 1 calc PR C 1
C53 C 0.3367(9) 0.7157(9) 0.9225(10) 0.036(3) Uani 0.55(4) 1 d PDU C 1
H53A H 0.3725 0.6747 0.9390 0.054 Uiso 0.55(4) 1 calc PR C 1
H53B H 0.3577 0.7515 0.9606 0.054 Uiso 0.55(4) 1 calc PR C 1
H53C H 0.3396 0.7320 0.8754 0.054 Uiso 0.55(4) 1 calc PR C 1
C54 C 0.2123(12) 0.5735(6) 0.8715(8) 0.0171(18) Uani 0.55(4) 1 d PDU C 1
H54 H 0.2361 0.5613 0.9228 0.020 Uiso 0.55(4) 1 calc PR C 1
C55 C 0.1824(10) 0.5222(6) 0.8183(8) 0.0176(18) Uani 0.55(4) 1 d PDU C 1
H55 H 0.1872 0.4758 0.8338 0.021 Uiso 0.55(4) 1 calc PR C 1
C56 C 0.1462(13) 0.5377(7) 0.7437(8) 0.0208(18) Uani 0.55(4) 1 d PDU C 1
H56 H 0.1267 0.5021 0.7077 0.025 Uiso 0.55(4) 1 calc PR C 1
C57 C 0.1380(16) 0.6058(7) 0.7210(6) 0.0196(16) Uani 0.55(4) 1 d PDU C 1
C58 C 0.0960(9) 0.6179(8) 0.6361(7) 0.0245(19) Uani 0.55(4) 1 d PDU C 1
H58 H 0.0734 0.6658 0.6274 0.029 Uiso 0.55(4) 1 calc PR C 1
C59 C 0.1632(10) 0.6093(9) 0.5996(8) 0.034(2) Uani 0.55(4) 1 d PDU C 1
H59A H 0.2106 0.6416 0.6222 0.051 Uiso 0.55(4) 1 calc PR C 1
H59B H 0.1362 0.6185 0.5459 0.051 Uiso 0.55(4) 1 calc PR C 1
H59C H 0.1855 0.5624 0.6073 0.051 Uiso 0.55(4) 1 calc PR C 1
C60 C 0.0205(10) 0.5684(10) 0.6009(9) 0.038(3) Uani 0.55(4) 1 d PDU C 1
H60A H 0.0428 0.5221 0.6000 0.057 Uiso 0.55(4) 1 calc PR C 1
H60B H -0.0131 0.5831 0.5497 0.057 Uiso 0.55(4) 1 calc PR C 1
H60C H -0.0163 0.5683 0.6305 0.057 Uiso 0.55(4) 1 calc PR C 1
C49A C 0.170(4) 0.6598(6) 0.7798(9) 0.018(2) Uani 0.45(4) 1 d PDU C 2
C50A C 0.2075(17) 0.6507(8) 0.8566(9) 0.0180(19) Uani 0.45(4) 1 d PDU C 2
C51A C 0.2410(12) 0.7105(9) 0.9098(9) 0.022(2) Uani 0.45(4) 1 d PDU C 2
H51A H 0.1997 0.7493 0.8909 0.027 Uiso 0.45(4) 1 calc PR C 2
C52A C 0.2484(15) 0.6952(12) 0.9889(10) 0.032(3) Uani 0.45(4) 1 d PDU C 2
H52D H 0.1925 0.6798 0.9888 0.048 Uiso 0.45(4) 1 calc PR C 2
H52E H 0.2661 0.7367 1.0193 0.048 Uiso 0.45(4) 1 calc PR C 2
H52F H 0.2914 0.6592 1.0099 0.048 Uiso 0.45(4) 1 calc PR C 2
C53A C 0.3277(11) 0.7328(9) 0.9076(10) 0.026(3) Uani 0.45(4) 1 d PDU C 2
H53D H 0.3672 0.6937 0.9196 0.039 Uiso 0.45(4) 1 calc PR C 2
H53E H 0.3520 0.7693 0.9443 0.039 Uiso 0.45(4) 1 calc PR C 2
H53F H 0.3195 0.7498 0.8575 0.039 Uiso 0.45(4) 1 calc PR C 2
C54A C 0.2192(16) 0.5831(8) 0.8811(9) 0.018(2) Uani 0.45(4) 1 d PDU C 2
H54A H 0.2450 0.5740 0.9332 0.022 Uiso 0.45(4) 1 calc PR C 2
C55A C 0.1946(13) 0.5294(8) 0.8323(9) 0.020(2) Uani 0.45(4) 1 d PDU C 2
H55A H 0.2040 0.4838 0.8509 0.024 Uiso 0.45(4) 1 calc PR C 2
C56A C 0.1561(15) 0.5406(8) 0.7558(9) 0.021(2) Uani 0.45(4) 1 d PDU C 2
H56A H 0.1378 0.5025 0.7230 0.025 Uiso 0.45(4) 1 calc PR C 2
C57A C 0.144(2) 0.6068(9) 0.7262(8) 0.0209(19) Uani 0.45(4) 1 d PDU C 2
C58A C 0.1107(12) 0.6236(10) 0.6424(8) 0.026(2) Uani 0.45(4) 1 d PDU C 2
H58A H 0.0882 0.6716 0.6373 0.032 Uiso 0.45(4) 1 calc PR C 2
C59A C 0.1825(12) 0.6239(12) 0.6103(11) 0.038(3) Uani 0.45(4) 1 d PDU C 2
H59D H 0.2294 0.6539 0.6406 0.057 Uiso 0.45(4) 1 calc PR C 2
H59E H 0.1594 0.6406 0.5587 0.057 Uiso 0.45(4) 1 calc PR C 2
H59F H 0.2046 0.5773 0.6112 0.057 Uiso 0.45(4) 1 calc PR C 2
C60A C 0.0360(12) 0.5793(12) 0.5945(11) 0.035(3) Uani 0.45(4) 1 d PDU C 2
H60D H 0.0554 0.5317 0.5961 0.053 Uiso 0.45(4) 1 calc PR C 2
H60E H 0.0151 0.5958 0.5428 0.053 Uiso 0.45(4) 1 calc PR C 2
H60F H -0.0107 0.5817 0.6138 0.053 Uiso 0.45(4) 1 calc PR C 2
N1 N 0.68278(14) 0.74896(12) 0.77500(12) 0.0156(5) Uani 1 1 d . . .
N2 N 0.65102(15) 0.64221(12) 0.75854(13) 0.0162(5) Uani 1 1 d . . .
N3 N 0.13432(15) 0.83404(13) 0.72332(14) 0.0211(6) Uani 1 1 d . . .
N4 N 0.16615(15) 0.72885(12) 0.75108(14) 0.0201(6) Uani 1 1 d D . .


_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 C1 1.993(3) . ?
Al1 C2 1.993(3) . ?
Al1 C3 1.994(3) . ?
Al1 C4 2.103(3) . ?
Al2 C31 1.975(3) . ?
Al2 C32 1.986(3) . ?
Al2 C33 1.989(3) . ?
Al2 C34 2.091(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.370(3) . ?
C4 N1 1.370(3) . ?
C5 C6 1.351(4) . ?
C5 N1 1.386(4) . ?
C5 H5 0.9500 . ?
C6 N2 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(4) . ?
C7 C15 1.410(4) . ?
C7 N1 1.456(4) . ?
C8 C12 1.403(4) . ?
C8 C9 1.527(4) . ?
C9 C11 1.527(4) . ?
C9 C10 1.532(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.528(4) . ?
C16 C18 1.535(4) . ?
C16 C17 1.542(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.398(4) . ?
C19 C27 1.398(4) . ?
C19 N2 1.455(3) . ?
C20 C24 1.384(4) . ?
C20 C21 1.528(4) . ?
C21 C22 1.522(10) . ?
C21 C23A 1.532(10) . ?
C21 C23 1.533(9) . ?
C21 C22A 1.538(9) . ?
C21 H21A 1.0000 . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.520(4) . ?
C28 C30 1.532(4) . ?
C28 C29 1.544(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.361(4) . ?
C34 N3 1.364(4) . ?
C35 C36 1.346(4) . ?
C35 N3 1.380(4) . ?
C35 H35 0.9500 . ?
C36 N4 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 C45 1.400(4) . ?
C37 N3 1.449(4) . ?
C38 C42 1.390(4) . ?
C38 C39 1.517(4) . ?
C39 C40 1.515(8) . ?
C39 C41A 1.523(10) . ?
C39 C41 1.544(8) . ?
C39 C40A 1.550(10) . ?
C39 H39A 1.0000 . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 C43 1.381(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.527(4) . ?
C46 C48 1.532(6) . ?
C46 C48A 1.535(16) . ?
C46 C47A 1.546(14) . ?
C46 C47 1.554(5) . ?
C46 H46A 1.0000 . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49 C57 1.403(9) . ?
C49 C50 1.410(9) . ?
C49 N4 1.462(9) . ?
C50 C54 1.398(9) . ?
C50 C51 1.525(8) . ?
C51 C52 1.527(9) . ?
C51 C53 1.533(10) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.387(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.541(9) . ?
C58 C60 1.534(10) . ?
C58 C59 1.537(10) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C49A C50A 1.388(10) . ?
C49A C57A 1.414(11) . ?
C49A N4 1.451(11) . ?
C50A C54A 1.391(11) . ?
C50A C51A 1.517(10) . ?
C51A C52A 1.512(11) . ?
C51A C53A 1.528(12) . ?
C51A H51A 1.0000 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A C55A 1.367(11) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.391(10) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.397(11) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.537(10) . ?
C58A C60A 1.520(11) . ?
C58A C59A 1.537(11) . ?
C58A H58A 1.0000 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C2 111.46(14) . . ?
C1 Al1 C3 111.25(14) . . ?
C2 Al1 C3 113.63(14) . . ?
C1 Al1 C4 109.63(13) . . ?
C2 Al1 C4 104.76(12) . . ?
C3 Al1 C4 105.68(12) . . ?
C31 Al2 C32 112.00(14) . . ?
C31 Al2 C33 108.52(13) . . ?
C32 Al2 C33 115.15(14) . . ?
C31 Al2 C34 109.00(12) . . ?
C32 Al2 C34 101.13(12) . . ?
C33 Al2 C34 110.75(12) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 103.1(2) . . ?
N2 C4 Al1 128.4(2) . . ?
N1 C4 Al1 128.4(2) . . ?
C6 C5 N1 106.5(3) . . ?
C6 C5 H5 126.8 . . ?
N1 C5 H5 126.8 . . ?
C5 C6 N2 106.8(3) . . ?
C5 C6 H6 126.6 . . ?
N2 C6 H6 126.6 . . ?
C8 C7 C15 123.0(3) . . ?
C8 C7 N1 118.0(3) . . ?
C15 C7 N1 118.9(2) . . ?
C7 C8 C12 117.1(3) . . ?
C7 C8 C9 122.7(3) . . ?
C12 C8 C9 120.1(3) . . ?
C8 C9 C11 109.8(2) . . ?
C8 C9 C10 113.9(3) . . ?
C11 C9 C10 108.8(3) . . ?
C8 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C12 H12 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C7 117.1(3) . . ?
C14 C15 C16 120.3(3) . . ?
C7 C15 C16 122.4(3) . . ?
C15 C16 C18 109.1(3) . . ?
C15 C16 C17 113.1(3) . . ?
C18 C16 C17 109.5(3) . . ?
C15 C16 H16 108.3 . . ?
C18 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C27 123.0(3) . . ?
C20 C19 N2 119.1(2) . . ?
C27 C19 N2 117.8(2) . . ?
C24 C20 C19 117.2(3) . . ?
C24 C20 C21 120.8(3) . . ?
C19 C20 C21 122.0(3) . . ?
C22 C21 C20 116.3(10) . . ?
C22 C21 C23A 96.1(9) . . ?
C20 C21 C23A 110.2(7) . . ?
C22 C21 C23 109.8(7) . . ?
C20 C21 C23 111.5(6) . . ?
C23A C21 C23 17.8(9) . . ?
C22 C21 C22A 12.5(11) . . ?
C20 C21 C22A 109.7(8) . . ?
C23A C21 C22A 108.6(8) . . ?
C23 C21 C22A 122.2(8) . . ?
C22 C21 H21A 114.5 . . ?
C20 C21 H21A 109.5 . . ?
C23A C21 H21A 109.5 . . ?
C23 C21 H21A 93.0 . . ?
C22A C21 H21A 109.5 . . ?
C22 C21 H21 106.2 . . ?
C20 C21 H21 106.2 . . ?
C23A C21 H21 122.2 . . ?
C23 C21 H21 106.2 . . ?
C22A C21 H21 99.2 . . ?
H21A C21 H21 13.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C20 C24 C25 121.3(3) . . ?
C20 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C19 117.1(3) . . ?
C26 C27 C28 119.5(3) . . ?
C19 C27 C28 123.4(3) . . ?
C27 C28 C30 110.8(2) . . ?
C27 C28 C29 110.7(3) . . ?
C30 C28 C29 110.3(3) . . ?
C27 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al2 C31 H31A 109.5 . . ?
Al2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Al2 C32 H32A 109.5 . . ?
Al2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Al2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Al2 C33 H33A 109.5 . . ?
Al2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Al2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 N3 103.6(2) . . ?
N4 C34 Al2 128.4(2) . . ?
N3 C34 Al2 127.6(2) . . ?
C36 C35 N3 106.9(3) . . ?
C36 C35 H35 126.5 . . ?
N3 C35 H35 126.5 . . ?
C35 C36 N4 106.5(3) . . ?
C35 C36 H36 126.7 . . ?
N4 C36 H36 126.7 . . ?
C38 C37 C45 123.4(3) . . ?
C38 C37 N3 117.7(3) . . ?
C45 C37 N3 118.8(3) . . ?
C42 C38 C37 117.1(3) . . ?
C42 C38 C39 120.6(3) . . ?
C37 C38 C39 122.3(3) . . ?
C40 C39 C38 112.7(5) . . ?
C40 C39 C41A 122.6(9) . . ?
C38 C39 C41A 113.3(8) . . ?
C40 C39 C41 111.2(6) . . ?
C38 C39 C41 109.5(5) . . ?
C41A C39 C41 19.1(7) . . ?
C40 C39 C40A 20.0(6) . . ?
C38 C39 C40A 109.3(7) . . ?
C41A C39 C40A 110.3(8) . . ?
C41 C39 C40A 95.3(7) . . ?
C40 C39 H39A 88.4 . . ?
C38 C39 H39A 107.9 . . ?
C41A C39 H39A 107.9 . . ?
C41 C39 H39A 125.4 . . ?
C40A C39 H39A 107.9 . . ?
C40 C39 H39 107.7 . . ?
C38 C39 H39 107.7 . . ?
C41A C39 H39 89.0 . . ?
C41 C39 H39 107.7 . . ?
C40A C39 H39 125.9 . . ?
H39A C39 H39 21.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C43 C42 C38 121.7(3) . . ?
C43 C42 H42 119.1 . . ?
C38 C42 H42 119.1 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C37 116.8(3) . . ?
C44 C45 C46 120.6(3) . . ?
C37 C45 C46 122.6(3) . . ?
C45 C46 C48 109.5(5) . . ?
C45 C46 C48A 120(2) . . ?
C48 C46 C48A 11(3) . . ?
C45 C46 C47A 108.6(9) . . ?
C48 C46 C47A 139.0(11) . . ?
C48A C46 C47A 128(2) . . ?
C45 C46 C47 110.4(3) . . ?
C48 C46 C47 108.7(5) . . ?
C48A C46 C47 101(2) . . ?
C47A C46 C47 42.2(11) . . ?
C45 C46 H46A 95.6 . . ?
C48 C46 H46A 95.2 . . ?
C48A C46 H46A 95.6 . . ?
C47A C46 H46A 95.6 . . ?
C47 C46 H46A 135.1 . . ?
C45 C46 H46 109.4 . . ?
C48 C46 H46 109.4 . . ?
C48A C46 H46 105.4 . . ?
C47A C46 H46 70.8 . . ?
C47 C46 H46 109.4 . . ?
H46A C46 H46 25.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C46 C47A H47D 109.5 . . ?
C46 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46 C48A H48D 109.5 . . ?
C46 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C46 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C57 C49 C50 122.1(8) . . ?
C57 C49 N4 119.6(9) . . ?
C50 C49 N4 118.3(9) . . ?
C54 C50 C49 116.2(7) . . ?
C54 C50 C51 121.2(8) . . ?
C49 C50 C51 122.7(9) . . ?
C50 C51 C52 113.9(8) . . ?
C50 C51 C53 110.7(10) . . ?
C52 C51 C53 107.8(10) . . ?
C50 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C55 C54 C50 122.0(8) . . ?
C55 C54 H54 119.0 . . ?
C50 C54 H54 119.0 . . ?
C56 C55 C54 120.9(8) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 119.6(9) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C49 119.3(8) . . ?
C56 C57 C58 115.6(9) . . ?
C49 C57 C58 125.0(10) . . ?
C60 C58 C59 110.3(9) . . ?
C60 C58 C57 110.6(10) . . ?
C59 C58 C57 110.1(10) . . ?
C60 C58 H58 108.6 . . ?
C59 C58 H58 108.6 . . ?
C57 C58 H58 108.6 . . ?
C50A C49A C57A 125.5(10) . . ?
C50A C49A N4 117.7(11) . . ?
C57A C49A N4 116.4(12) . . ?
C49A C50A C54A 115.8(10) . . ?
C49A C50A C51A 121.9(11) . . ?
C54A C50A C51A 122.1(10) . . ?
C52A C51A C50A 113.6(11) . . ?
C52A C51A C53A 110.9(12) . . ?
C50A C51A C53A 108.6(12) . . ?
C52A C51A H51A 107.8 . . ?
C50A C51A H51A 107.8 . . ?
C53A C51A H51A 107.8 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C55A C54A C50A 121.8(11) . . ?
C55A C54A H54A 119.1 . . ?
C50A C54A H54A 119.1 . . ?
C54A C55A C56A 120.8(11) . . ?
C54A C55A H55A 119.6 . . ?
C56A C55A H55A 119.6 . . ?
C55A C56A C57A 121.3(11) . . ?
C55A C56A H56A 119.4 . . ?
C57A C56A H56A 119.4 . . ?
C56A C57A C49A 114.9(10) . . ?
C56A C57A C58A 124.7(12) . . ?
C49A C57A C58A 120.3(12) . . ?
C60A C58A C57A 114.3(12) . . ?
C60A C58A C59A 110.3(11) . . ?
C57A C58A C59A 113.0(13) . . ?
C60A C58A H58A 106.2 . . ?
C57A C58A H58A 106.2 . . ?
C59A C58A H58A 106.2 . . ?
C58A C59A H59D 109.5 . . ?
C58A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C58A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C58A C60A H60D 109.5 . . ?
C58A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C58A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C4 N1 C5 111.8(2) . . ?
C4 N1 C7 126.3(2) . . ?
C5 N1 C7 121.5(2) . . ?
C4 N2 C6 111.7(2) . . ?
C4 N2 C19 126.8(2) . . ?
C6 N2 C19 121.4(2) . . ?
C34 N3 C35 111.4(2) . . ?
C34 N3 C37 126.5(2) . . ?
C35 N3 C37 121.9(2) . . ?
C34 N4 C36 111.6(2) . . ?
C34 N4 C49A 126(3) . . ?
C36 N4 C49A 123(3) . . ?
C34 N4 C49 128(2) . . ?
C36 N4 C49 120(2) . . ?
C49A N4 C49 4(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.78
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.266
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg66
_database_code_depnum_ccdc_archive 'CCDC 1020093'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           'APEX2 v2013.10-0'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H47 Al N2'
_chemical_formula_sum            'C30 H47 Al N2'
_chemical_formula_weight         462.68

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.8289(13)
_cell_length_b                   10.1831(7)
_cell_length_c                   16.5889(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.807(2)
_cell_angle_gamma                90.00
_cell_volume                     2867.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2280
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19383
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         30.51
_reflns_number_total             8679
_reflns_number_gt                5153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0911P)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         8679
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.26205(4) 0.98876(5) 0.38759(4) 0.01713(15) Uani 1 1 d . . .
C1 C 0.28384(15) 0.8663(2) 0.30378(13) 0.0284(5) Uani 1 1 d . . .
H1A H 0.2727 0.9105 0.2489 0.043 Uiso 1 1 calc R . .
H1B H 0.2502 0.7885 0.2978 0.043 Uiso 1 1 calc R . .
H1C H 0.3393 0.8396 0.3234 0.043 Uiso 1 1 calc R . .
C2 C 0.15753(15) 1.0724(2) 0.33731(14) 0.0348(6) Uani 1 1 d . . .
H2A H 0.1556 1.1556 0.3663 0.052 Uiso 1 1 calc R . .
H2B H 0.1162 1.0137 0.3438 0.052 Uiso 1 1 calc R . .
H2C H 0.1492 1.0891 0.2770 0.052 Uiso 1 1 calc R . .
C3 C 0.34938(14) 1.1151(2) 0.43199(13) 0.0255(5) Uani 1 1 d . . .
H3A H 0.3978 1.0672 0.4611 0.038 Uiso 1 1 calc R . .
H3B H 0.3363 1.1751 0.4719 0.038 Uiso 1 1 calc R . .
H3C H 0.3574 1.1655 0.3850 0.038 Uiso 1 1 calc R . .
C4 C 0.24212(11) 0.88354(17) 0.48989(11) 0.0145(4) Uani 1 1 d . . .
C5 C 0.20184(13) 0.71539(18) 0.56550(11) 0.0188(4) Uani 1 1 d . . .
H5A H 0.2448 0.6623 0.6034 0.023 Uiso 1 1 calc R . .
H5B H 0.1521 0.6647 0.5511 0.023 Uiso 1 1 calc R . .
C6 C 0.19347(13) 0.84693(18) 0.60528(12) 0.0186(4) Uani 1 1 d . . .
H6A H 0.1374 0.8697 0.5956 0.022 Uiso 1 1 calc R . .
H6B H 0.2214 0.8471 0.6669 0.022 Uiso 1 1 calc R . .
C7 C 0.23505(12) 0.65485(17) 0.43452(11) 0.0155(4) Uani 1 1 d . . .
C8 C 0.31060(12) 0.60080(18) 0.45343(12) 0.0181(4) Uani 1 1 d . . .
C9 C 0.37954(13) 0.6501(2) 0.52605(13) 0.0227(4) Uani 1 1 d . . .
H9 H 0.3581 0.7122 0.5602 0.027 Uiso 1 1 calc R . .
C10 C 0.42036(17) 0.5381(2) 0.58471(16) 0.0400(6) Uani 1 1 d . . .
H10A H 0.3821 0.4938 0.6071 0.060 Uiso 1 1 calc R . .
H10B H 0.4633 0.5738 0.6317 0.060 Uiso 1 1 calc R . .
H10C H 0.4418 0.4751 0.5529 0.060 Uiso 1 1 calc R . .
C11 C 0.43810(15) 0.7262(2) 0.49352(17) 0.0372(6) Uani 1 1 d . . .
H11A H 0.4568 0.6699 0.4557 0.056 Uiso 1 1 calc R . .
H11B H 0.4829 0.7535 0.5415 0.056 Uiso 1 1 calc R . .
H11C H 0.4122 0.8039 0.4625 0.056 Uiso 1 1 calc R . .
C12 C 0.32177(14) 0.49774(19) 0.40236(14) 0.0237(5) Uani 1 1 d . . .
H12 H 0.3727 0.4604 0.4127 0.028 Uiso 1 1 calc R . .
C13 C 0.25930(14) 0.4498(2) 0.33686(14) 0.0272(5) Uani 1 1 d . . .
H13 H 0.2677 0.3797 0.3028 0.033 Uiso 1 1 calc R . .
C14 C 0.18518(14) 0.50295(19) 0.32086(13) 0.0247(5) Uani 1 1 d . . .
H14 H 0.1428 0.4681 0.2762 0.030 Uiso 1 1 calc R . .
C15 C 0.17098(12) 0.60732(18) 0.36912(12) 0.0181(4) Uani 1 1 d . . .
C16 C 0.08856(13) 0.66362(18) 0.34966(12) 0.0198(4) Uani 1 1 d . . .
H16 H 0.0907 0.7379 0.3898 0.024 Uiso 1 1 calc R . .
C17 C 0.03115(14) 0.5616(2) 0.36346(15) 0.0293(5) Uani 1 1 d . . .
H17A H 0.0307 0.4849 0.3276 0.044 Uiso 1 1 calc R . .
H17B H -0.0218 0.5996 0.3486 0.044 Uiso 1 1 calc R . .
H17C H 0.0477 0.5346 0.4230 0.044 Uiso 1 1 calc R . .
C18 C 0.05901(15) 0.7186(2) 0.25914(13) 0.0298(5) Uani 1 1 d . . .
H18A H 0.0958 0.7856 0.2518 0.045 Uiso 1 1 calc R . .
H18B H 0.0068 0.7579 0.2495 0.045 Uiso 1 1 calc R . .
H18C H 0.0556 0.6473 0.2185 0.045 Uiso 1 1 calc R . .
C19 C 0.25382(13) 1.06748(18) 0.59392(12) 0.0196(4) Uani 1 1 d . . .
C20 C 0.33387(13) 1.0905(2) 0.63809(12) 0.0225(5) Uani 1 1 d . . .
C21 C 0.39760(14) 0.9896(2) 0.64255(13) 0.0244(5) Uani 1 1 d . . .
H21 H 0.3818 0.9403 0.5878 0.029 Uiso 1 1 calc R . .
C22 C 0.47870(14) 1.0504(3) 0.65287(15) 0.0345(6) Uani 1 1 d . . .
H22A H 0.4738 1.1184 0.6098 0.052 Uiso 1 1 calc R . .
H22B H 0.5150 0.9820 0.6461 0.052 Uiso 1 1 calc R . .
H22C H 0.4992 1.0895 0.7093 0.052 Uiso 1 1 calc R . .
C23 C 0.40421(15) 0.8897(2) 0.71336(14) 0.0319(5) Uani 1 1 d . . .
H23A H 0.4169 0.9355 0.7678 0.048 Uiso 1 1 calc R . .
H23B H 0.4460 0.8265 0.7147 0.048 Uiso 1 1 calc R . .
H23C H 0.3540 0.8432 0.7029 0.048 Uiso 1 1 calc R . .
C24 C 0.35247(16) 1.2109(2) 0.67944(14) 0.0302(5) Uani 1 1 d . . .
H24 H 0.4059 1.2302 0.7093 0.036 Uiso 1 1 calc R . .
C25 C 0.29522(17) 1.3027(2) 0.67810(14) 0.0337(6) Uani 1 1 d . . .
H25 H 0.3094 1.3825 0.7086 0.040 Uiso 1 1 calc R . .
C26 C 0.21801(16) 1.2795(2) 0.63298(14) 0.0312(6) Uani 1 1 d . . .
H26 H 0.1795 1.3446 0.6315 0.037 Uiso 1 1 calc R . .
C27 C 0.19481(14) 1.16090(19) 0.58888(12) 0.0231(5) Uani 1 1 d . . .
C28 C 0.10908(15) 1.1394(2) 0.53772(13) 0.0273(5) Uani 1 1 d . . .
H28 H 0.1064 1.0614 0.5003 0.033 Uiso 1 1 calc R . .
C29 C 0.07534(19) 1.2579(2) 0.48112(15) 0.0452(7) Uani 1 1 d . . .
H29A H 0.0239 1.2348 0.4415 0.068 Uiso 1 1 calc R . .
H29B H 0.1113 1.2826 0.4493 0.068 Uiso 1 1 calc R . .
H29C H 0.0693 1.3319 0.5164 0.068 Uiso 1 1 calc R . .
C30 C 0.05763(15) 1.1111(2) 0.59485(14) 0.0324(5) Uani 1 1 d . . .
H30A H 0.0755 1.0299 0.6266 0.049 Uiso 1 1 calc R . .
H30B H 0.0026 1.1012 0.5599 0.049 Uiso 1 1 calc R . .
H30C H 0.0619 1.1841 0.6345 0.049 Uiso 1 1 calc R . .
N1 N 0.22094(10) 0.75652(14) 0.48868(9) 0.0143(3) Uani 1 1 d . . .
N2 N 0.23120(10) 0.93769(14) 0.55941(9) 0.0155(3) Uani 1 1 d . . .


_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 C3 1.980(2) . ?
Al1 C2 1.986(3) . ?
Al1 C1 1.992(2) . ?
Al1 C4 2.1268(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.345(2) . ?
C4 N1 1.346(2) . ?
C5 N1 1.477(2) . ?
C5 C6 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.483(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.399(3) . ?
C7 C15 1.399(3) . ?
C7 N1 1.442(2) . ?
C8 C12 1.401(3) . ?
C8 C9 1.519(3) . ?
C9 C11 1.525(3) . ?
C9 C10 1.531(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.517(3) . ?
C16 C17 1.524(3) . ?
C16 C18 1.537(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C27 1.402(3) . ?
C19 C20 1.410(3) . ?
C19 N2 1.448(2) . ?
C20 C24 1.394(3) . ?
C20 C21 1.517(3) . ?
C21 C23 1.531(3) . ?
C21 C22 1.533(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.520(3) . ?
C28 C29 1.534(3) . ?
C28 C30 1.534(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Al1 C2 114.08(11) . . ?
C3 Al1 C1 111.55(10) . . ?
C2 Al1 C1 109.48(10) . . ?
C3 Al1 C4 109.55(8) . . ?
C2 Al1 C4 100.77(9) . . ?
C1 Al1 C4 110.93(8) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 107.05(16) . . ?
N2 C4 Al1 125.52(13) . . ?
N1 C4 Al1 125.93(13) . . ?
N1 C5 C6 101.76(14) . . ?
N1 C5 H5A 111.4 . . ?
C6 C5 H5A 111.4 . . ?
N1 C5 H5B 111.4 . . ?
C6 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
N2 C6 C5 101.90(14) . . ?
N2 C6 H6A 111.4 . . ?
C5 C6 H6A 111.4 . . ?
N2 C6 H6B 111.4 . . ?
C5 C6 H6B 111.4 . . ?
H6A C6 H6B 109.3 . . ?
C8 C7 C15 122.65(17) . . ?
C8 C7 N1 118.82(17) . . ?
C15 C7 N1 118.34(17) . . ?
C7 C8 C12 117.67(19) . . ?
C7 C8 C9 122.53(17) . . ?
C12 C8 C9 119.80(19) . . ?
C8 C9 C11 111.26(18) . . ?
C8 C9 C10 111.72(18) . . ?
C11 C9 C10 111.1(2) . . ?
C8 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C12 H12 119.7 . . ?
C14 C13 C12 120.43(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C7 C15 C14 117.29(19) . . ?
C7 C15 C16 122.83(17) . . ?
C14 C15 C16 119.88(18) . . ?
C15 C16 C17 111.21(16) . . ?
C15 C16 C18 111.46(18) . . ?
C17 C16 C18 110.48(18) . . ?
C15 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C19 C20 122.68(18) . . ?
C27 C19 N2 118.86(19) . . ?
C20 C19 N2 118.20(18) . . ?
C24 C20 C19 116.9(2) . . ?
C24 C20 C21 120.6(2) . . ?
C19 C20 C21 122.46(17) . . ?
C20 C21 C23 111.60(18) . . ?
C20 C21 C22 113.53(18) . . ?
C23 C21 C22 109.49(19) . . ?
C20 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C20 C24 H24 119.2 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C19 C27 C26 117.1(2) . . ?
C19 C27 C28 122.95(18) . . ?
C26 C27 C28 119.9(2) . . ?
C27 C28 C29 111.6(2) . . ?
C27 C28 C30 111.79(17) . . ?
C29 C28 C30 109.2(2) . . ?
C27 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 N1 C7 126.69(16) . . ?
C4 N1 C5 113.41(14) . . ?
C7 N1 C5 117.66(14) . . ?
C4 N2 C19 128.12(15) . . ?
C4 N2 C6 113.07(14) . . ?
C19 N2 C6 118.77(14) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.150
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1020094'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H22.25 N O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         248.59

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.653(2)
_cell_length_b                   17.656(3)
_cell_length_c                   15.577(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.900(6)
_cell_angle_gamma                90
_cell_volume                     2894.6(10)
_cell_formula_units_Z            8

_cell_measurement_temperature    103.(2)
_cell_measurement_reflns_used    402
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      20.80
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082

_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)


_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            22109
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             7192
_reflns_number_gt                3550
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2137
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         7192
_refine_ls_number_parameters     345
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5745(3) 0.20461(16) 0.58913(18) 0.0154(6) Uani d . . . 1 . .
C C2 0.5782(3) 0.21707(16) 0.73751(19) 0.0185(6) Uani d . . . 1 . .
H H2A 0.6549 0.2131 0.7822 0.022 Uiso calc U . R 1 . .
H H2B 0.5021 0.2055 0.7644 0.022 Uiso calc U . R 1 . .
C C3 0.5681(3) 0.29585(16) 0.69470(18) 0.0176(6) Uani d . . . 1 . .
H H3A 0.4902 0.3225 0.7054 0.021 Uiso calc U . R 1 . .
H H3B 0.6431 0.3274 0.7164 0.021 Uiso calc U . R 1 . .
C C4 0.5698(3) 0.16974(17) 0.50206(19) 0.0204(7) Uani d . . . 1 . .
H H4A 0.5799 0.1148 0.5083 0.031 Uiso calc U . R 1 . .
H H4B 0.6386 0.1903 0.4739 0.031 Uiso calc U . R 1 . .
H H4C 0.4878 0.1811 0.4665 0.031 Uiso calc U . R 1 . .
C C5 0.5964(3) 0.08491(16) 0.67130(18) 0.0155(6) Uani d . . . 1 . .
C C6 0.7175(3) 0.05303(17) 0.69690(18) 0.0178(6) Uani d . . . 1 . .
C C7 0.8366(3) 0.10182(18) 0.7082(2) 0.0230(7) Uani d . . . 1 . .
H H7 0.8127 0.1541 0.7243 0.028 Uiso calc U . R 1 . .
C C8 0.9390(3) 0.0725(2) 0.7800(2) 0.0325(8) Uani d . . . 1 . .
H H8A 0.9014 0.0626 0.8325 0.049 Uiso calc U . R 1 . .
H H8B 1.0064 0.1105 0.7927 0.049 Uiso calc U . R 1 . .
H H8C 0.975 0.0254 0.7608 0.049 Uiso calc U . R 1 . .
C C9 0.8891(3) 0.1065(2) 0.6226(2) 0.0341(9) Uani d . . . 1 . .
H H9A 0.9131 0.0557 0.6056 0.051 Uiso calc U . R 1 . .
H H9B 0.9639 0.1395 0.6298 0.051 Uiso calc U . R 1 . .
H H9C 0.8239 0.1272 0.5774 0.051 Uiso calc U . R 1 . .
C C10 0.7244(3) -0.02479(17) 0.70668(19) 0.0217(7) Uani d . . . 1 . .
H H10 0.8049 -0.048 0.7238 0.026 Uiso calc U . R 1 . .
C C11 0.6169(3) -0.06957(17) 0.69215(18) 0.0190(7) Uani d . . . 1 . .
H H11 0.6241 -0.1229 0.6994 0.023 Uiso calc U . R 1 . .
C C12 0.4985(3) -0.03691(17) 0.66703(18) 0.0188(7) Uani d . . . 1 . .
H H12 0.4251 -0.0682 0.6575 0.023 Uiso calc U . R 1 . .
C C13 0.4853(3) 0.04135(16) 0.65548(18) 0.0163(6) Uani d . . . 1 . .
C C14 0.3543(3) 0.07486(17) 0.62700(19) 0.0198(7) Uani d . . . 1 . .
H H14 0.364 0.1308 0.6203 0.024 Uiso calc U . R 1 . .
C C15 0.2924(3) 0.0425(2) 0.5389(2) 0.0289(8) Uani d . . . 1 . .
H H15A 0.3511 0.0478 0.4967 0.043 Uiso calc U . R 1 . .
H H15B 0.2139 0.0704 0.5183 0.043 Uiso calc U . R 1 . .
H H15C 0.2727 -0.0111 0.5456 0.043 Uiso calc U . R 1 . .
C C16 0.2676(3) 0.0611(2) 0.6957(2) 0.0286(8) Uani d . . . 1 . .
H H16A 0.2584 0.0065 0.7042 0.043 Uiso calc U . R 1 . .
H H16B 0.1839 0.0834 0.6759 0.043 Uiso calc U . R 1 . .
H H16C 0.3051 0.0846 0.7507 0.043 Uiso calc U . R 1 . .
C C17 0.5514(3) 0.33471(16) 0.53463(18) 0.0170(6) Uani d . . . 1 . .
C C18 0.6626(3) 0.36687(17) 0.51290(19) 0.0191(7) Uani d . . . 1 . .
C C19 0.7934(3) 0.34681(18) 0.5604(2) 0.0238(7) Uani d . . . 1 . .
H H19 0.7821 0.3095 0.6069 0.029 Uiso calc U . R 1 . .
C C20 0.8601(3) 0.4157(2) 0.6041(2) 0.0345(9) Uani d . . . 1 . .
H H20A 0.878 0.4517 0.5597 0.052 Uiso calc U . R 1 . .
H H20B 0.9401 0.4 0.6395 0.052 Uiso calc U . R 1 . .
H H20C 0.8055 0.4397 0.6413 0.052 Uiso calc U . R 1 . .
C C21 0.8754(3) 0.3091(2) 0.4997(2) 0.0354(9) Uani d . . . 1 . .
H H21A 0.8316 0.2641 0.4731 0.053 Uiso calc U . R 1 . .
H H21B 0.9572 0.2941 0.5332 0.053 Uiso calc U . R 1 . .
H H21C 0.8898 0.3449 0.4542 0.053 Uiso calc U . R 1 . .
C C22 0.6481(3) 0.41950(17) 0.44571(19) 0.0225(7) Uani d . . . 1 . .
H H22 0.7215 0.4413 0.428 0.027 Uiso calc U . R 1 . .
C C23 0.5289(3) 0.44090(18) 0.4040(2) 0.0252(7) Uani d . . . 1 . .
H H23 0.5213 0.4765 0.3578 0.03 Uiso calc U . R 1 . .
C C24 0.4213(3) 0.41034(18) 0.4298(2) 0.0248(7) Uani d . . . 1 . .
H H24 0.34 0.4266 0.4022 0.03 Uiso calc U . R 1 . .
C C25 0.4297(3) 0.35609(17) 0.49550(18) 0.0184(7) Uani d . . . 1 . .
C C26 0.2295(3) 0.2811(2) 0.4471(2) 0.0341(9) Uani d . . . 1 . .
H H26A 0.1955 0.3176 0.402 0.051 Uiso calc U . R 1 . .
H H26B 0.1592 0.2551 0.4685 0.051 Uiso calc U . R 1 . .
H H26C 0.2824 0.2439 0.4227 0.051 Uiso calc U . R 1 . .
C C27 0.3099(3) 0.32279(17) 0.5222(2) 0.0215(7) Uani d . . . 1 . .
H H27 0.3366 0.2851 0.5694 0.026 Uiso calc U . R 1 . .
C C28 0.2318(3) 0.38437(18) 0.5593(2) 0.0274(8) Uani d . . . 1 . .
H H28A 0.2859 0.4113 0.6062 0.041 Uiso calc U . R 1 . .
H H28B 0.1605 0.3609 0.5822 0.041 Uiso calc U . R 1 . .
H H28C 0.1992 0.4203 0.5132 0.041 Uiso calc U . R 1 . .
C C29 0.1708(3) 0.25814(18) 0.7327(2) 0.0242(7) Uani d . . . 1 . .
H H29 0.1249 0.2118 0.7263 0.029 Uiso calc U . R 1 . .
C C30 0.8688(3) 0.15848(19) 0.3399(2) 0.0247(7) Uani d . . D 1 . .
H H30 0.9352 0.126 0.3656 0.03 Uiso calc U P R 0.8 A 1
C C31 0.9734(14) 0.1123(10) 0.3945(10) 0.034(4) Uani d . P D 0.2 B 2
H H31A 0.9378 0.0646 0.4121 0.051 Uiso calc U P R 0.2 B 2
H H31B 1.0087 0.1413 0.4463 0.051 Uiso calc U P R 0.2 B 2
H H31C 1.0409 0.1014 0.36 0.051 Uiso calc U P R 0.2 B 2
N N1 0.5871(2) 0.16616(13) 0.66258(15) 0.0170(5) Uani d . . . 1 . .
N N2 0.5629(2) 0.27800(13) 0.60195(15) 0.0162(5) Uani d . . . 1 . .
O O1 0.1105(2) 0.31579(13) 0.75228(16) 0.0349(6) Uani d . . . 1 . .
O O2 0.2813(2) 0.25553(13) 0.72107(15) 0.0313(6) Uani d . . . 1 . .
O O3 0.8947(2) 0.20488(14) 0.28189(15) 0.0321(6) Uani d . . . 1 . .
H H3 0.9697 0.1979 0.2733 0.048 Uiso calc U . R 1 . .
O O4 0.7670(2) 0.15242(14) 0.36491(14) 0.0318(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.319(4) ?
C1 N2 . 1.320(4) ?
C1 C4 . 1.483(4) ?
C2 N1 . 1.488(4) ?
C2 C3 . 1.539(4) ?
C3 N2 . 1.471(4) ?
C5 C13 . 1.401(4) ?
C5 C6 . 1.408(4) ?
C5 N1 . 1.443(4) ?
C6 C10 . 1.383(4) ?
C6 C7 . 1.521(4) ?
C7 C9 . 1.526(4) ?
C7 C8 . 1.527(4) ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.387(4) ?
C12 C13 . 1.398(4) ?
C13 C14 . 1.517(4) ?
C14 C16 . 1.537(4) ?
C14 C15 . 1.538(4) ?
C17 C25 . 1.397(4) ?
C17 C18 . 1.401(4) ?
C17 N2 . 1.441(4) ?
C18 C22 . 1.390(4) ?
C18 C19 . 1.515(4) ?
C19 C20 . 1.516(4) ?
C19 C21 . 1.534(4) ?
C22 C23 . 1.386(4) ?
C23 C24 . 1.381(4) ?
C24 C25 . 1.395(4) ?
C25 C27 . 1.520(4) ?
C26 C27 . 1.528(4) ?
C27 C28 . 1.535(4) ?
C29 O2 . 1.219(4) ?
C29 O1 . 1.266(4) ?
C30 O4 . 1.212(4) ?
C30 O3 . 1.281(4) ?
C30 C31 . 1.529(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 111.9(3) ?
N1 C1 C4 . . 124.3(3) ?
N2 C1 C4 . . 123.7(3) ?
N1 C2 C3 . . 102.4(2) ?
N2 C3 C2 . . 102.8(2) ?
C13 C5 C6 . . 122.9(3) ?
C13 C5 N1 . . 119.0(2) ?
C6 C5 N1 . . 118.1(2) ?
C10 C6 C5 . . 117.3(3) ?
C10 C6 C7 . . 121.4(3) ?
C5 C6 C7 . . 121.2(3) ?
C6 C7 C9 . . 109.9(3) ?
C6 C7 C8 . . 112.4(3) ?
C9 C7 C8 . . 110.0(3) ?
C11 C10 C6 . . 121.5(3) ?
C10 C11 C12 . . 120.2(3) ?
C11 C12 C13 . . 121.1(3) ?
C12 C13 C5 . . 117.1(3) ?
C12 C13 C14 . . 119.5(3) ?
C5 C13 C14 . . 123.4(3) ?
C13 C14 C16 . . 111.1(2) ?
C13 C14 C15 . . 111.4(2) ?
C16 C14 C15 . . 110.0(3) ?
C25 C17 C18 . . 123.2(3) ?
C25 C17 N2 . . 118.3(3) ?
C18 C17 N2 . . 118.5(3) ?
C22 C18 C17 . . 117.0(3) ?
C22 C18 C19 . . 120.7(3) ?
C17 C18 C19 . . 122.4(3) ?
C18 C19 C20 . . 111.3(3) ?
C18 C19 C21 . . 111.7(3) ?
C20 C19 C21 . . 110.6(3) ?
C23 C22 C18 . . 121.4(3) ?
C24 C23 C22 . . 119.9(3) ?
C23 C24 C25 . . 121.4(3) ?
C24 C25 C17 . . 117.1(3) ?
C24 C25 C27 . . 120.4(3) ?
C17 C25 C27 . . 122.5(3) ?
C25 C27 C26 . . 111.8(3) ?
C25 C27 C28 . . 110.8(2) ?
C26 C27 C28 . . 110.9(3) ?
O2 C29 O1 . . 127.1(3) ?
O4 C30 O3 . . 125.7(3) ?
O4 C30 C31 . . 112.7(7) ?
O3 C30 C31 . . 121.0(7) ?
C1 N1 C5 . . 126.1(2) ?
C1 N1 C2 . . 111.1(2) ?
C5 N1 C2 . . 122.6(2) ?
C1 N2 C17 . . 124.8(2) ?
C1 N2 C3 . . 111.6(2) ?
C17 N2 C3 . . 123.5(2) ?


