# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1850753'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H71 Al N2'
_chemical_formula_weight         655.00

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9225(9)
_cell_length_b                   13.3038(12)
_cell_length_c                   13.3821(11)
_cell_angle_alpha                79.775(3)
_cell_angle_beta                 80.203(2)
_cell_angle_gamma                79.872(3)
_cell_volume                     2035.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7689
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.66

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45138
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9692
_reflns_number_gt                5910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+0.0168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9692
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.25986(4) 0.22333(4) 0.73142(4) 0.02002(15) Uani 1 1 d . . . . .
N1 N 0.21490(12) 0.16477(11) 0.54816(11) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.32046(12) 0.30889(12) 0.89533(11) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.24853(14) 0.25258(14) 0.58138(13) 0.0192(4) Uani 1 1 d . . . . .
H1A H 0.1928 0.3167 0.5651 0.023 Uiso 1 1 calc R U . . .
C2 C 0.37042(15) 0.26290(14) 0.51800(13) 0.0221(4) Uani 1 1 d . . . . .
C3 C 0.39065(16) 0.17785(16) 0.44896(15) 0.0305(5) Uani 1 1 d . . . . .
H3A H 0.4252 0.2046 0.3787 0.037 Uiso 1 1 calc R U . . .
H3B H 0.4441 0.1177 0.4768 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27477(16) 0.14556(15) 0.44629(14) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.2847(2) 0.03247(18) 0.43549(17) 0.0431(6) Uani 1 1 d . . . . .
H5A H 0.3248 0.0215 0.3671 0.065 Uiso 1 1 calc R U . . .
H5B H 0.3281 -0.0103 0.4878 0.065 Uiso 1 1 calc R U . . .
H5C H 0.2075 0.0132 0.4446 0.065 Uiso 1 1 calc R U . . .
C6 C 0.21959(19) 0.2098(2) 0.35483(15) 0.0428(6) Uani 1 1 d . . . . .
H6A H 0.2652 0.1918 0.2906 0.064 Uiso 1 1 calc R U . . .
H6B H 0.1411 0.1952 0.3590 0.064 Uiso 1 1 calc R U . . .
H6C H 0.2173 0.2835 0.3566 0.064 Uiso 1 1 calc R U . . .
C7 C 0.12517(14) 0.11501(14) 0.60919(14) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.15421(15) 0.03589(14) 0.69044(14) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.06595(17) -0.00798(16) 0.75622(15) 0.0333(5) Uani 1 1 d . . . . .
H9A H 0.0846 -0.0606 0.8114 0.040 Uiso 1 1 calc R U . . .
C10 C -0.04746(18) 0.02320(18) 0.74311(17) 0.0399(5) Uani 1 1 d . . . . .
H10A H -0.1062 -0.0085 0.7882 0.048 Uiso 1 1 calc R U . . .
C11 C -0.07544(17) 0.10016(17) 0.66477(16) 0.0344(5) Uani 1 1 d . . . . .
H11A H -0.1541 0.1216 0.6565 0.041 Uiso 1 1 calc R U . . .
C12 C 0.00874(15) 0.14776(15) 0.59700(15) 0.0262(4) Uani 1 1 d . . . . .
C13 C 0.27747(16) 0.00599(14) 0.71119(14) 0.0250(4) Uani 1 1 d . . . . .
H13A H 0.3283 0.0220 0.6446 0.030 Uiso 1 1 calc R U . . .
C14 C 0.29925(16) 0.07569(14) 0.78446(14) 0.0261(4) Uani 1 1 d . . . . .
H14A H 0.3814 0.0609 0.7940 0.031 Uiso 1 1 calc R U . . .
H14B H 0.2526 0.0595 0.8523 0.031 Uiso 1 1 calc R U . . .
C15 C 0.30942(19) -0.10865(16) 0.75052(17) 0.0392(5) Uani 1 1 d . . . . .
H15A H 0.3900 -0.1226 0.7623 0.059 Uiso 1 1 calc R U . . .
H15B H 0.2597 -0.1275 0.8150 0.059 Uiso 1 1 calc R U . . .
H15C H 0.2991 -0.1495 0.6995 0.059 Uiso 1 1 calc R U . . .
C16 C -0.02783(16) 0.23290(16) 0.51294(16) 0.0326(5) Uani 1 1 d . . . . .
H16A H 0.0428 0.2609 0.4754 0.039 Uiso 1 1 calc R U . . .
C17 C -0.11084(19) 0.32216(19) 0.5547(2) 0.0533(7) Uani 1 1 d . . . . .
H17A H -0.1320 0.3753 0.4975 0.080 Uiso 1 1 calc R U . . .
H17B H -0.1802 0.2965 0.5934 0.080 Uiso 1 1 calc R U . . .
H17C H -0.0735 0.3519 0.5999 0.080 Uiso 1 1 calc R U . . .
C18 C -0.0817(2) 0.1910(2) 0.43601(18) 0.0477(6) Uani 1 1 d . . . . .
H18A H -0.1047 0.2475 0.3823 0.072 Uiso 1 1 calc R U . . .
H18B H -0.0253 0.1381 0.4050 0.072 Uiso 1 1 calc R U . . .
H18C H -0.1495 0.1604 0.4715 0.072 Uiso 1 1 calc R U . . .
C19 C 0.46267(14) 0.23898(15) 0.58965(15) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.4423 0.2874 0.6404 0.032 Uiso 1 1 calc R U . . .
H19B H 0.4600 0.1684 0.6279 0.032 Uiso 1 1 calc R U . . .
C20 C 0.58592(16) 0.24572(17) 0.53817(17) 0.0354(5) Uani 1 1 d . . . . .
H20A H 0.6376 0.2292 0.5904 0.053 Uiso 1 1 calc R U . . .
H20B H 0.6085 0.1965 0.4893 0.053 Uiso 1 1 calc R U . . .
H20C H 0.5909 0.3159 0.5018 0.053 Uiso 1 1 calc R U . . .
C21 C 0.37341(17) 0.36985(15) 0.45444(15) 0.0316(5) Uani 1 1 d . . . . .
H21A H 0.4494 0.3703 0.4110 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3143 0.3824 0.4081 0.038 Uiso 1 1 calc R U . . .
C22 C 0.35298(19) 0.45790(16) 0.51622(19) 0.0444(6) Uani 1 1 d . . . . .
H22A H 0.3564 0.5233 0.4696 0.067 Uiso 1 1 calc R U . . .
H22B H 0.2770 0.4597 0.5581 0.067 Uiso 1 1 calc R U . . .
H22C H 0.4124 0.4477 0.5610 0.067 Uiso 1 1 calc R U . . .
C23 C 0.23744(15) 0.33346(15) 0.81841(14) 0.0235(4) Uani 1 1 d . . . . .
H23A H 0.2512 0.3999 0.7733 0.028 Uiso 1 1 calc R U . . .
C24 C 0.11399(16) 0.34933(18) 0.88122(16) 0.0359(5) Uani 1 1 d . . . . .
C25 C 0.13689(17) 0.35416(18) 0.98984(15) 0.0360(5) Uani 1 1 d . . . . .
H25A H 0.1284 0.4271 1.0004 0.043 Uiso 1 1 calc R U . . .
H25B H 0.0805 0.3196 1.0416 0.043 Uiso 1 1 calc R U . . .
C26 C 0.25978(16) 0.29993(16) 1.00251(14) 0.0278(4) Uani 1 1 d . . . . .
C27 C 0.25983(18) 0.18625(17) 1.04939(16) 0.0370(5) Uani 1 1 d . . . . .
H27A H 0.2196 0.1817 1.1199 0.056 Uiso 1 1 calc R U . . .
H27B H 0.2206 0.1529 1.0086 0.056 Uiso 1 1 calc R U . . .
H27C H 0.3394 0.1514 1.0497 0.056 Uiso 1 1 calc R U . . .
C28 C 0.31285(18) 0.35185(17) 1.07195(15) 0.0348(5) Uani 1 1 d . . . . .
H28A H 0.2695 0.3435 1.1413 0.052 Uiso 1 1 calc R U . . .
H28B H 0.3931 0.3198 1.0743 0.052 Uiso 1 1 calc R U . . .
H28C H 0.3100 0.4256 1.0449 0.052 Uiso 1 1 calc R U . . .
C29 C 0.42848(15) 0.34726(15) 0.86402(13) 0.0221(4) Uani 1 1 d . . . . .
C30 C 0.43551(16) 0.45397(15) 0.83551(13) 0.0246(4) Uani 1 1 d . . . . .
C31 C 0.54171(17) 0.48431(16) 0.79502(14) 0.0307(5) Uani 1 1 d . . . . .
H31A H 0.5461 0.5558 0.7743 0.037 Uiso 1 1 calc R U . . .
C32 C 0.64050(17) 0.41406(17) 0.78410(15) 0.0328(5) Uani 1 1 d . . . . .
H32A H 0.7119 0.4365 0.7546 0.039 Uiso 1 1 calc R U . . .
C33 C 0.63493(16) 0.31106(16) 0.81637(15) 0.0294(5) Uani 1 1 d . . . . .
H33A H 0.7037 0.2627 0.8110 0.035 Uiso 1 1 calc R U . . .
C34 C 0.53090(15) 0.27558(15) 0.85680(13) 0.0231(4) Uani 1 1 d . . . . .
C35 C 0.33397(17) 0.53867(15) 0.85085(15) 0.0288(5) Uani 1 1 d . . . . .
H35A H 0.2661 0.5054 0.8866 0.035 Uiso 1 1 calc R U . . .
C36 C 0.30208(19) 0.60200(16) 0.74946(16) 0.0392(5) Uani 1 1 d . . . . .
H36A H 0.2362 0.6555 0.7637 0.059 Uiso 1 1 calc R U . . .
H36B H 0.3678 0.6346 0.7123 0.059 Uiso 1 1 calc R U . . .
H36C H 0.2818 0.5564 0.7075 0.059 Uiso 1 1 calc R U . . .
C37 C 0.35680(18) 0.61237(16) 0.91879(16) 0.0363(5) Uani 1 1 d . . . . .
H37A H 0.2898 0.6662 0.9273 0.055 Uiso 1 1 calc R U . . .
H37B H 0.3706 0.5736 0.9861 0.055 Uiso 1 1 calc R U . . .
H37C H 0.4246 0.6444 0.8863 0.055 Uiso 1 1 calc R U . . .
C38 C 0.53354(16) 0.16122(15) 0.89400(14) 0.0259(4) Uani 1 1 d . . . . .
H38A H 0.4525 0.1465 0.9058 0.031 Uiso 1 1 calc R U . . .
C39 C 0.60375(17) 0.09330(16) 0.81791(16) 0.0322(5) Uani 1 1 d . . . . .
H39A H 0.6019 0.0204 0.8467 0.048 Uiso 1 1 calc R U . . .
H39B H 0.5709 0.1091 0.7536 0.048 Uiso 1 1 calc R U . . .
H39C H 0.6836 0.1067 0.8046 0.048 Uiso 1 1 calc R U . . .
C40 C 0.58064(18) 0.13130(17) 0.99657(15) 0.0363(5) Uani 1 1 d . . . . .
H40A H 0.5819 0.0570 1.0198 0.054 Uiso 1 1 calc R U . . .
H40B H 0.6590 0.1479 0.9878 0.054 Uiso 1 1 calc R U . . .
H40C H 0.5312 0.1698 1.0477 0.054 Uiso 1 1 calc R U . . .
C41 C 0.05155(17) 0.2578(2) 0.87888(19) 0.0477(7) Uani 1 1 d . . . . .
H41A H 0.0501 0.2524 0.8063 0.057 Uiso 1 1 calc R U . . .
H41B H 0.0977 0.1936 0.9088 0.057 Uiso 1 1 calc R U . . .
C42 C -0.0718(2) 0.2623(3) 0.9352(2) 0.0796(10) Uani 1 1 d . . . . .
H42A H -0.1027 0.2006 0.9287 0.119 Uiso 1 1 calc R U . . .
H42B H -0.0719 0.2651 1.0079 0.119 Uiso 1 1 calc R U . . .
H42C H -0.1196 0.3241 0.9050 0.119 Uiso 1 1 calc R U . . .
C43 C 0.0437(2) 0.4524(2) 0.84037(19) 0.0549(7) Uani 1 1 d . . . . .
H43A H -0.0296 0.4628 0.8874 0.066 Uiso 1 1 calc R U . . .
H43B H 0.0868 0.5089 0.8428 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0155(2) 0.4625(3) 0.7317(2) 0.0752(10) Uani 1 1 d . . . . .
H44A H -0.0292 0.5306 0.7133 0.113 Uiso 1 1 calc R U . . .
H44B H 0.0872 0.4549 0.6836 0.113 Uiso 1 1 calc R U . . .
H44C H -0.0296 0.4086 0.7283 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C14 1.9689(19) . ?
Al1 C23 1.9837(19) . ?
Al1 C1 1.9993(18) . ?
N1 C7 1.418(2) . ?
N1 C1 1.460(2) . ?
N1 C4 1.470(2) . ?
N2 C29 1.437(2) . ?
N2 C26 1.487(2) . ?
N2 C23 1.503(2) . ?
C1 C2 1.568(2) . ?
C1 H1A 1.0000 . ?
C2 C21 1.526(3) . ?
C2 C19 1.535(2) . ?
C2 C3 1.546(3) . ?
C3 C4 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(3) . ?
C4 C6 1.538(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.408(2) . ?
C7 C8 1.416(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.513(3) . ?
C9 C10 1.374(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.370(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11A 0.9500 . ?
C12 C16 1.510(3) . ?
C13 C15 1.526(3) . ?
C13 C14 1.544(3) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(3) . ?
C16 C18 1.529(3) . ?
C16 H16A 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 1.524(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.565(3) . ?
C23 H23A 1.0000 . ?
C24 C25 1.538(3) . ?
C24 C43 1.539(3) . ?
C24 C41 1.543(3) . ?
C25 C26 1.538(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.524(3) . ?
C26 C27 1.531(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.412(2) . ?
C29 C30 1.417(3) . ?
C30 C31 1.389(3) . ?
C30 C35 1.515(3) . ?
C31 C32 1.373(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.371(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33A 0.9500 . ?
C34 C38 1.511(3) . ?
C35 C36 1.534(3) . ?
C35 C37 1.535(3) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.525(3) . ?
C38 C40 1.532(3) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.530(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.525(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C14 Al1 C23 122.95(8) . . ?
C14 Al1 C1 114.01(8) . . ?
C23 Al1 C1 123.02(8) . . ?
C7 N1 C1 119.32(13) . . ?
C7 N1 C4 127.62(15) . . ?
C1 N1 C4 112.79(14) . . ?
C29 N2 C26 123.53(14) . . ?
C29 N2 C23 116.50(14) . . ?
C26 N2 C23 111.80(14) . . ?
N1 C1 C2 104.18(13) . . ?
N1 C1 Al1 110.56(12) . . ?
C2 C1 Al1 109.99(11) . . ?
N1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
Al1 C1 H1A 110.6 . . ?
C21 C2 C19 110.47(15) . . ?
C21 C2 C3 111.51(15) . . ?
C19 C2 C3 108.84(15) . . ?
C21 C2 C1 111.65(14) . . ?
C19 C2 C1 110.32(14) . . ?
C3 C2 C1 103.84(14) . . ?
C4 C3 C2 108.18(14) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N1 C4 C5 110.92(16) . . ?
N1 C4 C3 100.22(14) . . ?
C5 C4 C3 112.83(16) . . ?
N1 C4 C6 115.39(16) . . ?
C5 C4 C6 107.41(18) . . ?
C3 C4 C6 110.11(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 119.62(17) . . ?
C12 C7 N1 122.15(17) . . ?
C8 C7 N1 118.00(15) . . ?
C9 C8 C7 118.68(17) . . ?
C9 C8 C13 120.43(17) . . ?
C7 C8 C13 120.68(16) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C11 C10 C9 119.74(19) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 121.53(19) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 118.93(18) . . ?
C11 C12 C16 118.94(17) . . ?
C7 C12 C16 122.12(17) . . ?
C8 C13 C15 113.73(17) . . ?
C8 C13 C14 108.48(14) . . ?
C15 C13 C14 112.44(16) . . ?
C8 C13 H13A 107.3 . . ?
C15 C13 H13A 107.3 . . ?
C14 C13 H13A 107.3 . . ?
C13 C14 Al1 111.86(12) . . ?
C13 C14 H14A 109.2 . . ?
Al1 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
Al1 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.50(18) . . ?
C12 C16 C18 110.94(18) . . ?
C17 C16 C18 109.99(18) . . ?
C12 C16 H16A 107.7 . . ?
C17 C16 H16A 107.7 . . ?
C18 C16 H16A 107.7 . . ?
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 C2 116.04(16) . . ?
C20 C19 H19A 108.3 . . ?
C2 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C2 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C2 114.94(17) . . ?
C22 C21 H21A 108.5 . . ?
C2 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
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 . . ?
N2 C23 C24 106.43(14) . . ?
N2 C23 Al1 111.12(12) . . ?
C24 C23 Al1 113.23(13) . . ?
N2 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
Al1 C23 H23A 108.6 . . ?
C25 C24 C43 108.83(17) . . ?
C25 C24 C41 112.14(19) . . ?
C43 C24 C41 110.85(19) . . ?
C25 C24 C23 103.60(15) . . ?
C43 C24 C23 111.41(19) . . ?
C41 C24 C23 109.81(16) . . ?
C26 C25 C24 108.95(15) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N2 C26 C28 113.06(15) . . ?
N2 C26 C27 110.48(15) . . ?
C28 C26 C27 108.34(17) . . ?
N2 C26 C25 103.15(15) . . ?
C28 C26 C25 110.89(16) . . ?
C27 C26 C25 110.88(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.83(17) . . ?
C34 C29 N2 118.68(17) . . ?
C30 C29 N2 122.42(16) . . ?
C31 C30 C29 119.01(17) . . ?
C31 C30 C35 117.22(18) . . ?
C29 C30 C35 123.71(17) . . ?
C32 C31 C30 121.9(2) . . ?
C32 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C33 C32 C31 119.20(18) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 121.64(18) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C33 C34 C29 119.24(18) . . ?
C33 C34 C38 117.98(16) . . ?
C29 C34 C38 122.76(16) . . ?
C30 C35 C36 112.84(16) . . ?
C30 C35 C37 111.36(16) . . ?
C36 C35 C37 108.78(17) . . ?
C30 C35 H35A 107.9 . . ?
C36 C35 H35A 107.9 . . ?
C37 C35 H35A 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 113.70(15) . . ?
C34 C38 C40 110.30(16) . . ?
C39 C38 C40 109.14(16) . . ?
C34 C38 H38A 107.8 . . ?
C39 C38 H38A 107.8 . . ?
C40 C38 H38A 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C24 116.5(2) . . ?
C42 C41 H41A 108.2 . . ?
C24 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C24 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C24 116.1(2) . . ?
C44 C43 H43A 108.3 . . ?
C24 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C24 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1850754'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H73 Al N2'
_chemical_formula_weight         657.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4074(6)
_cell_length_b                   11.4610(8)
_cell_length_c                   19.1698(13)
_cell_angle_alpha                92.871(2)
_cell_angle_beta                 98.051(2)
_cell_angle_gamma                101.380(2)
_cell_volume                     1999.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.66

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42000
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9933
_reflns_number_gt                7135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+0.3873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9933
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.23187(5) 0.74895(3) 0.75364(2) 0.01744(11) Uani 1 1 d . . . . .
H1 H 0.0855(17) 0.7811(14) 0.7566(8) 0.026 Uiso 1 1 d . U . . .
N1 N 0.32236(13) 0.89956(9) 0.67639(6) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.20776(13) 0.58920(10) 0.82099(6) 0.0178(2) Uani 1 1 d . . . . .
C1 C 0.40071(15) 0.88120(11) 0.74899(7) 0.0177(3) Uani 1 1 d . . . . .
H1A H 0.4912 0.8497 0.7447 0.021 Uiso 1 1 calc R U . . .
C2 C 0.43967(16) 1.00455(11) 0.79298(7) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.40839(16) 1.09351(12) 0.73780(7) 0.0216(3) Uani 1 1 d . . . . .
H3A H 0.3662 1.1567 0.7592 0.026 Uiso 1 1 calc R U . . .
H3B H 0.5010 1.1318 0.7220 0.026 Uiso 1 1 calc R U . . .
C4 C 0.29995(16) 1.02640(11) 0.67429(7) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.33414(18) 1.08051(12) 0.60596(8) 0.0257(3) Uani 1 1 d . . . . .
H5A H 0.3181 1.1625 0.6070 0.038 Uiso 1 1 calc R U . . .
H5B H 0.4367 1.0811 0.6013 0.038 Uiso 1 1 calc R U . . .
H5C H 0.2696 1.0327 0.5656 0.038 Uiso 1 1 calc R U . . .
C6 C 0.14189(17) 1.03218(12) 0.68197(8) 0.0248(3) Uani 1 1 d . . . . .
H6A H 0.1297 1.1150 0.6805 0.037 Uiso 1 1 calc R U . . .
H6B H 0.0747 0.9826 0.6432 0.037 Uiso 1 1 calc R U . . .
H6C H 0.1200 1.0026 0.7272 0.037 Uiso 1 1 calc R U . . .
C7 C 0.35563(15) 0.83868(11) 0.61462(7) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.50071(15) 0.84636(11) 0.60032(7) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.52446(17) 0.77471(13) 0.54385(8) 0.0243(3) Uani 1 1 d . . . . .
H9A H 0.6221 0.7768 0.5355 0.029 Uiso 1 1 calc R U . . .
C10 C 0.40989(17) 0.70106(13) 0.49991(8) 0.0258(3) Uani 1 1 d . . . . .
H10A H 0.4284 0.6518 0.4623 0.031 Uiso 1 1 calc R U . . .
C11 C 0.26772(17) 0.69970(12) 0.51124(7) 0.0230(3) Uani 1 1 d . . . . .
H11A H 0.1886 0.6517 0.4796 0.028 Uiso 1 1 calc R U . . .
C12 C 0.23733(15) 0.76686(11) 0.56783(7) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.63297(16) 0.93407(12) 0.64072(8) 0.0229(3) Uani 1 1 d . . . . .
H13A H 0.5967 0.9848 0.6754 0.027 Uiso 1 1 calc R U . . .
C14 C 0.71022(18) 1.01688(14) 0.59089(9) 0.0312(4) Uani 1 1 d . . . . .
H14A H 0.7948 1.0723 0.6181 0.047 Uiso 1 1 calc R U . . .
H14B H 0.7437 0.9691 0.5551 0.047 Uiso 1 1 calc R U . . .
H14C H 0.6416 1.0621 0.5676 0.047 Uiso 1 1 calc R U . . .
C15 C 0.74498(17) 0.87327(15) 0.68194(9) 0.0310(4) Uani 1 1 d . . . . .
H15A H 0.8272 0.9341 0.7067 0.047 Uiso 1 1 calc R U . . .
H15B H 0.6983 0.8247 0.7164 0.047 Uiso 1 1 calc R U . . .
H15C H 0.7813 0.8220 0.6492 0.047 Uiso 1 1 calc R U . . .
C16 C 0.07712(15) 0.76385(12) 0.57429(7) 0.0200(3) Uani 1 1 d . . . . .
H16A H 0.0745 0.8097 0.6197 0.024 Uiso 1 1 calc R U . . .
C17 C 0.00569(17) 0.82577(13) 0.51385(8) 0.0277(3) Uani 1 1 d . . . . .
H17A H -0.0972 0.8232 0.5187 0.042 Uiso 1 1 calc R U . . .
H17B H 0.0578 0.9091 0.5158 0.042 Uiso 1 1 calc R U . . .
H17C H 0.0108 0.7846 0.4685 0.042 Uiso 1 1 calc R U . . .
C18 C -0.01390(17) 0.63794(13) 0.57565(8) 0.0254(3) Uani 1 1 d . . . . .
H18A H -0.1153 0.6425 0.5799 0.038 Uiso 1 1 calc R U . . .
H18B H -0.0124 0.5907 0.5318 0.038 Uiso 1 1 calc R U . . .
H18C H 0.0277 0.6000 0.6161 0.038 Uiso 1 1 calc R U . . .
C19 C 0.60340(16) 1.03821(12) 0.82495(8) 0.0254(3) Uani 1 1 d . . . . .
H19A H 0.6617 1.0402 0.7857 0.030 Uiso 1 1 calc R U . . .
H19B H 0.6233 1.1202 0.8480 0.030 Uiso 1 1 calc R U . . .
C20 C 0.65889(19) 0.95788(14) 0.87827(9) 0.0363(4) Uani 1 1 d . . . . .
H20A H 0.7638 0.9881 0.8947 0.054 Uiso 1 1 calc R U . . .
H20B H 0.6051 0.9570 0.9185 0.054 Uiso 1 1 calc R U . . .
H20C H 0.6437 0.8766 0.8560 0.054 Uiso 1 1 calc R U . . .
C21 C 0.34435(17) 1.00672(12) 0.85197(7) 0.0237(3) Uani 1 1 d . . . . .
H21A H 0.2402 0.9903 0.8297 0.028 Uiso 1 1 calc R U . . .
H21B H 0.3577 0.9405 0.8818 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3741(2) 1.12212(14) 0.90019(9) 0.0346(4) Uani 1 1 d . . . . .
H22A H 0.3075 1.1133 0.9355 0.052 Uiso 1 1 calc R U . . .
H22B H 0.4758 1.1385 0.9242 0.052 Uiso 1 1 calc R U . . .
H22C H 0.3579 1.1884 0.8718 0.052 Uiso 1 1 calc R U . . .
C23 C 0.22533(15) 0.57675(11) 0.74166(7) 0.0171(3) Uani 1 1 d . . . . .
H23A H 0.1327 0.5331 0.7116 0.021 Uiso 1 1 calc R U . . .
C24 C 0.35592(16) 0.51342(11) 0.73540(7) 0.0186(3) Uani 1 1 d . . . . .
C25 C 0.39063(17) 0.47061(12) 0.80963(7) 0.0213(3) Uani 1 1 d . . . . .
H25A H 0.3418 0.3859 0.8102 0.026 Uiso 1 1 calc R U . . .
H25B H 0.4978 0.4772 0.8223 0.026 Uiso 1 1 calc R U . . .
C26 C 0.33550(16) 0.54818(12) 0.86325(7) 0.0209(3) Uani 1 1 d . . . . .
C27 C 0.45263(17) 0.65839(13) 0.89379(8) 0.0274(3) Uani 1 1 d . . . . .
H27A H 0.5357 0.6331 0.9212 0.041 Uiso 1 1 calc R U . . .
H27B H 0.4865 0.7037 0.8551 0.041 Uiso 1 1 calc R U . . .
H27C H 0.4106 0.7088 0.9246 0.041 Uiso 1 1 calc R U . . .
C28 C 0.29143(18) 0.47570(14) 0.92437(8) 0.0283(3) Uani 1 1 d . . . . .
H28A H 0.3778 0.4518 0.9496 0.042 Uiso 1 1 calc R U . . .
H28B H 0.2511 0.5245 0.9569 0.042 Uiso 1 1 calc R U . . .
H28C H 0.2171 0.4043 0.9058 0.042 Uiso 1 1 calc R U . . .
C29 C 0.06398(16) 0.55396(12) 0.84308(7) 0.0190(3) Uani 1 1 d . . . . .
C30 C -0.03010(16) 0.44158(12) 0.82272(7) 0.0216(3) Uani 1 1 d . . . . .
C31 C -0.16465(17) 0.41458(13) 0.84711(8) 0.0260(3) Uani 1 1 d . . . . .
H31A H -0.2291 0.3402 0.8317 0.031 Uiso 1 1 calc R U . . .
C32 C -0.20658(17) 0.49313(14) 0.89305(8) 0.0273(3) Uani 1 1 d . . . . .
H32A H -0.2979 0.4726 0.9099 0.033 Uiso 1 1 calc R U . . .
C33 C -0.11419(17) 0.60159(13) 0.91418(8) 0.0261(3) Uani 1 1 d . . . . .
H33A H -0.1422 0.6554 0.9464 0.031 Uiso 1 1 calc R U . . .
C34 C 0.01915(16) 0.63462(12) 0.88973(7) 0.0215(3) Uani 1 1 d . . . . .
C35 C 0.00695(18) 0.34310(12) 0.77695(8) 0.0264(3) Uani 1 1 d . . . . .
H35A H 0.1109 0.3693 0.7690 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0906(2) 0.32269(16) 0.70471(9) 0.0394(4) Uani 1 1 d . . . . .
H36A H -0.0646 0.2589 0.6763 0.059 Uiso 1 1 calc R U . . .
H36B H -0.1937 0.2997 0.7111 0.059 Uiso 1 1 calc R U . . .
H36C H -0.0761 0.3964 0.6805 0.059 Uiso 1 1 calc R U . . .
C37 C -0.0045(2) 0.22601(13) 0.81369(10) 0.0376(4) Uani 1 1 d . . . . .
H37A H 0.0200 0.1646 0.7828 0.056 Uiso 1 1 calc R U . . .
H37B H 0.0640 0.2393 0.8582 0.056 Uiso 1 1 calc R U . . .
H37C H -0.1048 0.1996 0.8235 0.056 Uiso 1 1 calc R U . . .
C38 C 0.10990(18) 0.75752(13) 0.91712(8) 0.0253(3) Uani 1 1 d . . . . .
H38A H 0.1946 0.7750 0.8904 0.030 Uiso 1 1 calc R U . . .
C39 C 0.0204(2) 0.85484(14) 0.90506(10) 0.0363(4) Uani 1 1 d . . . . .
H39A H 0.0818 0.9327 0.9232 0.055 Uiso 1 1 calc R U . . .
H39B H -0.0130 0.8557 0.8544 0.055 Uiso 1 1 calc R U . . .
H39C H -0.0647 0.8384 0.9299 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1710(2) 0.76240(15) 0.99556(9) 0.0375(4) Uani 1 1 d . . . . .
H40A H 0.2287 0.8426 1.0113 0.056 Uiso 1 1 calc R U . . .
H40B H 0.0898 0.7437 1.0228 0.056 Uiso 1 1 calc R U . . .
H40C H 0.2339 0.7040 1.0029 0.056 Uiso 1 1 calc R U . . .
C41 C 0.49044(16) 0.59978(12) 0.71658(8) 0.0243(3) Uani 1 1 d . . . . .
H41A H 0.4582 0.6385 0.6738 0.029 Uiso 1 1 calc R U . . .
H41B H 0.5252 0.6633 0.7556 0.029 Uiso 1 1 calc R U . . .
C42 C 0.62065(19) 0.54428(15) 0.70296(9) 0.0333(4) Uani 1 1 d . . . . .
H42A H 0.6996 0.6065 0.6915 0.050 Uiso 1 1 calc R U . . .
H42B H 0.6564 0.5079 0.7454 0.050 Uiso 1 1 calc R U . . .
H42C H 0.5892 0.4830 0.6633 0.050 Uiso 1 1 calc R U . . .
C43 C 0.31445(18) 0.40514(12) 0.67998(7) 0.0234(3) Uani 1 1 d . . . . .
H43A H 0.3961 0.3619 0.6839 0.028 Uiso 1 1 calc R U . . .
H43B H 0.2273 0.3503 0.6917 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2812(2) 0.43434(14) 0.60380(8) 0.0325(4) Uani 1 1 d . . . . .
H44A H 0.2562 0.3603 0.5727 0.049 Uiso 1 1 calc R U . . .
H44B H 0.1984 0.4750 0.5986 0.049 Uiso 1 1 calc R U . . .
H44C H 0.3676 0.4866 0.5908 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C23 1.9632(13) . ?
Al1 C1 1.9827(14) . ?
Al1 N2 2.2860(12) . ?
Al1 N1 2.4343(12) . ?
Al1 H1 1.502(16) . ?
N1 C7 1.4471(16) . ?
N1 C4 1.5112(16) . ?
N1 C1 1.5256(17) . ?
N2 C29 1.4607(18) . ?
N2 C26 1.5199(18) . ?
N2 C23 1.5550(17) . ?
C1 C2 1.5600(17) . ?
C1 H1A 1.0000 . ?
C2 C21 1.541(2) . ?
C2 C19 1.541(2) . ?
C2 C3 1.5442(19) . ?
C3 C4 1.5373(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.5246(19) . ?
C4 C6 1.528(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.416(2) . ?
C7 C12 1.4163(19) . ?
C8 C9 1.3954(19) . ?
C8 C13 1.5221(19) . ?
C9 C10 1.378(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3932(19) . ?
C11 H11A 0.9500 . ?
C12 C16 1.523(2) . ?
C13 C15 1.527(2) . ?
C13 C14 1.535(2) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.5292(19) . ?
C16 C17 1.533(2) . ?
C16 H16A 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 1.516(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5301(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5604(19) . ?
C23 H23A 1.0000 . ?
C24 C25 1.5412(19) . ?
C24 C41 1.543(2) . ?
C24 C43 1.5433(18) . ?
C25 C26 1.5348(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.527(2) . ?
C26 C27 1.532(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4134(19) . ?
C29 C34 1.4174(19) . ?
C30 C31 1.394(2) . ?
C30 C35 1.519(2) . ?
C31 C32 1.378(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.375(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(2) . ?
C33 H33A 0.9500 . ?
C34 C38 1.521(2) . ?
C35 C36 1.531(2) . ?
C35 C37 1.539(2) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.527(2) . ?
C38 C39 1.532(2) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.534(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.518(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C23 Al1 C1 127.56(6) . . ?
C23 Al1 N2 42.08(5) . . ?
C1 Al1 N2 131.53(5) . . ?
C23 Al1 N1 127.04(5) . . ?
C1 Al1 N1 38.74(5) . . ?
N2 Al1 N1 163.26(4) . . ?
C23 Al1 H1 114.5(6) . . ?
C1 Al1 H1 117.4(6) . . ?
N2 Al1 H1 99.0(6) . . ?
N1 Al1 H1 97.6(6) . . ?
C7 N1 C4 120.19(10) . . ?
C7 N1 C1 118.65(10) . . ?
C4 N1 C1 110.14(10) . . ?
C7 N1 Al1 107.90(7) . . ?
C4 N1 Al1 128.49(8) . . ?
C1 N1 Al1 54.42(6) . . ?
C29 N2 C26 117.17(10) . . ?
C29 N2 C23 120.72(10) . . ?
C26 N2 C23 107.48(10) . . ?
C29 N2 Al1 114.96(8) . . ?
C26 N2 Al1 124.35(8) . . ?
C23 N2 Al1 57.79(6) . . ?
N1 C1 C2 107.30(10) . . ?
N1 C1 Al1 86.85(7) . . ?
C2 C1 Al1 126.88(10) . . ?
N1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
Al1 C1 H1A 110.8 . . ?
C21 C2 C19 109.89(12) . . ?
C21 C2 C3 111.40(12) . . ?
C19 C2 C3 108.45(11) . . ?
C21 C2 C1 111.35(11) . . ?
C19 C2 C1 111.89(12) . . ?
C3 C2 C1 103.70(10) . . ?
C4 C3 C2 109.29(11) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C5 112.45(11) . . ?
N1 C4 C6 110.76(11) . . ?
C5 C4 C6 108.30(12) . . ?
N1 C4 C3 103.65(11) . . ?
C5 C4 C3 110.43(12) . . ?
C6 C4 C3 111.25(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 119.35(12) . . ?
C8 C7 N1 122.70(12) . . ?
C12 C7 N1 117.94(12) . . ?
C9 C8 C7 118.93(13) . . ?
C9 C8 C13 117.41(13) . . ?
C7 C8 C13 123.57(12) . . ?
C10 C9 C8 121.66(14) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 119.21(13) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C12 121.73(13) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C11 C12 C7 118.89(13) . . ?
C11 C12 C16 118.01(12) . . ?
C7 C12 C16 123.03(12) . . ?
C8 C13 C15 113.32(12) . . ?
C8 C13 C14 111.08(12) . . ?
C15 C13 C14 108.88(13) . . ?
C8 C13 H13A 107.8 . . ?
C15 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 113.74(11) . . ?
C12 C16 C17 110.34(12) . . ?
C18 C16 C17 109.21(12) . . ?
C12 C16 H16A 107.8 . . ?
C18 C16 H16A 107.8 . . ?
C17 C16 H16A 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 . . ?
C20 C19 C2 116.94(12) . . ?
C20 C19 H19A 108.1 . . ?
C2 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C2 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C2 116.61(12) . . ?
C22 C21 H21A 108.1 . . ?
C2 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C2 C21 H21B 108.1 . . ?
H21A C21 H21B 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 . . ?
N2 C23 C24 108.15(10) . . ?
N2 C23 Al1 80.13(7) . . ?
C24 C23 Al1 127.67(9) . . ?
N2 C23 H23A 111.9 . . ?
C24 C23 H23A 111.9 . . ?
Al1 C23 H23A 111.9 . . ?
C25 C24 C41 110.75(12) . . ?
C25 C24 C43 109.64(11) . . ?
C41 C24 C43 108.45(11) . . ?
C25 C24 C23 103.50(11) . . ?
C41 C24 C23 111.87(11) . . ?
C43 C24 C23 112.57(12) . . ?
C26 C25 C24 108.94(11) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N2 C26 C28 113.11(12) . . ?
N2 C26 C27 108.69(11) . . ?
C28 C26 C27 108.25(12) . . ?
N2 C26 C25 104.74(11) . . ?
C28 C26 C25 110.06(11) . . ?
C27 C26 C25 112.02(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.26(13) . . ?
C30 C29 N2 123.38(12) . . ?
C34 C29 N2 118.31(12) . . ?
C31 C30 C29 119.63(13) . . ?
C31 C30 C35 116.01(12) . . ?
C29 C30 C35 124.33(13) . . ?
C32 C31 C30 121.64(14) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C33 C32 C31 118.96(14) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 121.77(14) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C33 C34 C29 119.69(13) . . ?
C33 C34 C38 116.17(13) . . ?
C29 C34 C38 124.13(13) . . ?
C30 C35 C36 111.10(14) . . ?
C30 C35 C37 111.61(13) . . ?
C36 C35 C37 110.53(13) . . ?
C30 C35 H35A 107.8 . . ?
C36 C35 H35A 107.8 . . ?
C37 C35 H35A 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.74(12) . . ?
C34 C38 C39 111.49(14) . . ?
C40 C38 C39 109.33(13) . . ?
C34 C38 H38A 108.0 . . ?
C40 C38 H38A 108.0 . . ?
C39 C38 H38A 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C24 116.17(12) . . ?
C42 C41 H41A 108.2 . . ?
C24 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C24 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C24 115.48(12) . . ?
C44 C43 H43A 108.4 . . ?
C24 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C24 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_1_and_2
_database_code_depnum_ccdc_archive 'CCDC 1850755'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H135 Al3 N5'
_chemical_formula_weight         1175.80

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.636(3)
_cell_length_b                   18.707(4)
_cell_length_c                   19.303(5)
_cell_angle_alpha                66.586(7)
_cell_angle_beta                 76.109(8)
_cell_angle_gamma                86.462(8)
_cell_volume                     3740.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7798
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             1306
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44237
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             15956
_reflns_number_gt                8009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15956
_refine_ls_number_parameters     776
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.78774(6) 0.59435(4) 0.71092(4) 0.01934(18) Uani 1 1 d . . . . .
H1A H 0.739(2) 0.5908(13) 0.6363(13) 0.029 Uiso 1 1 d . U . . .
Al02 Al 0.86685(7) 0.60980(4) 0.56271(4) 0.0264(2) Uani 1 1 d . . . . .
H2A H 0.912(2) 0.6125(14) 0.6491(15) 0.040 Uiso 1 1 d . U . . .
H2B H 0.888(2) 0.6972(14) 0.5114(15) 0.040 Uiso 1 1 d . U . . .
H2C H 0.951(2) 0.5470(14) 0.5599(15) 0.040 Uiso 1 1 d . U . . .
Al03 Al 0.78310(8) -0.17338(5) 0.23538(5) 0.0327(2) Uani 1 1 d . . . . .
H3A H 0.678(2) -0.2179(15) 0.3028(16) 0.049 Uiso 1 1 d . U . . .
H3B H 0.889(2) -0.2256(15) 0.2253(15) 0.049 Uiso 1 1 d . U . . .
N004 N 0.65891(16) 0.44097(11) 0.80595(11) 0.0179(4) Uani 1 1 d . . . . .
N005 N 0.83809(17) 0.74896(11) 0.70366(11) 0.0205(5) Uani 1 1 d . . . . .
N006 N 0.73273(18) -0.02402(11) 0.26134(12) 0.0234(5) Uani 1 1 d . . . . .
N007 N 0.76974(19) 0.58718(12) 0.49647(12) 0.0293(5) Uani 1 1 d . . . . .
N008 N 0.7339(2) -0.16922(12) 0.13902(13) 0.0319(5) Uani 1 1 d . . . . .
C009 C 0.6061(2) 0.41015(13) 0.76287(13) 0.0192(5) Uani 1 1 d . . . . .
C00A C 0.4995(2) 0.44245(14) 0.74137(14) 0.0214(5) Uani 1 1 d . . . . .
C00B C 0.78162(19) 0.47792(13) 0.77236(13) 0.0182(5) Uani 1 1 d . . . . .
H00A H 0.8202 0.4554 0.7337 0.022 Uiso 1 1 calc R U . . .
C00C C 0.8515(2) 0.44556(14) 0.83865(14) 0.0206(5) Uani 1 1 d . . . . .
C00D C 1.0761(2) 0.75108(15) 0.60513(15) 0.0275(6) Uani 1 1 d . . . . .
H00B H 0.9984 0.7553 0.5906 0.033 Uiso 1 1 calc R U . . .
C00E C 0.9380(2) 0.73156(13) 0.73842(14) 0.0203(5) Uani 1 1 d . . . . .
C00F C 0.7616(2) 0.38600(14) 0.90691(14) 0.0230(6) Uani 1 1 d . . . . .
H00C H 0.7816 0.3324 0.9112 0.028 Uiso 1 1 calc R U . . .
H00D H 0.7644 0.3897 0.9562 0.028 Uiso 1 1 calc R U . . .
C00G C 1.0519(2) 0.72823(13) 0.69209(15) 0.0237(6) Uani 1 1 d . . . . .
C00H C 0.7376(2) 0.68849(14) 0.73813(14) 0.0211(5) Uani 1 1 d . . . . .
H00E H 0.7223 0.6700 0.7959 0.025 Uiso 1 1 calc R U . . .
C00I C 0.6276(2) 0.73515(14) 0.71338(14) 0.0215(6) Uani 1 1 d . . . . .
C00J C 0.6354(2) 0.00694(14) 0.22606(14) 0.0260(6) Uani 1 1 d . . . . .
C00K C 0.6369(2) 0.40366(14) 0.89210(14) 0.0222(6) Uani 1 1 d . . . . .
C00L C 0.6567(2) 0.35019(13) 0.73923(14) 0.0203(5) Uani 1 1 d . . . . .
C00M C 0.4357(2) 0.50511(14) 0.76540(15) 0.0255(6) Uani 1 1 d . . . . .
H00F H 0.4926 0.5294 0.7819 0.031 Uiso 1 1 calc R U . . .
C00N C 0.4499(2) 0.41543(15) 0.69692(15) 0.0287(6) Uani 1 1 d . . . . .
H00G H 0.3784 0.4367 0.6831 0.034 Uiso 1 1 calc R U . . .
C00O C 0.9662(2) 0.40570(14) 0.81632(15) 0.0276(6) Uani 1 1 d . . . . .
H00H H 1.0015 0.3831 0.8620 0.033 Uiso 1 1 calc R U . . .
H00I H 0.9449 0.3621 0.8045 0.033 Uiso 1 1 calc R U . . .
C00P C 0.6130(2) 0.73263(15) 0.63660(14) 0.0262(6) Uani 1 1 d . . . . .
H00J H 0.6926 0.7400 0.6012 0.031 Uiso 1 1 calc R U . . .
H00K H 0.5825 0.6798 0.6484 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.9281(2) 0.71767(14) 0.81784(15) 0.0239(6) Uani 1 1 d . . . . .
C00R C 0.6597(2) 0.81706(14) 0.70381(15) 0.0250(6) Uani 1 1 d . . . . .
H00L H 0.6371 0.8218 0.7546 0.030 Uiso 1 1 calc R U . . .
H00M H 0.6173 0.8563 0.6678 0.030 Uiso 1 1 calc R U . . .
C00S C 0.6046(2) 0.32659(14) 0.69378(15) 0.0275(6) Uani 1 1 d . . . . .
H00N H 0.6405 0.2875 0.6769 0.033 Uiso 1 1 calc R U . . .
C00T C 0.7942(2) 0.83027(13) 0.67090(14) 0.0229(6) Uani 1 1 d . . . . .
C00U C 0.6509(2) 0.06609(15) 0.14959(15) 0.0287(6) Uani 1 1 d . . . . .
C00V C 0.8163(2) 0.73103(15) 0.87137(15) 0.0277(6) Uani 1 1 d . . . . .
H00O H 0.7548 0.7512 0.8406 0.033 Uiso 1 1 calc R U . . .
C00W C 1.0269(2) 0.69445(15) 0.84926(16) 0.0297(6) Uani 1 1 d . . . . .
H00P H 1.0191 0.6831 0.9027 0.036 Uiso 1 1 calc R U . . .
C00X C 0.5018(2) 0.35860(15) 0.67243(15) 0.0305(6) Uani 1 1 d . . . . .
H00Q H 0.4674 0.3417 0.6413 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.5203(2) -0.02437(15) 0.26787(15) 0.0298(6) Uani 1 1 d . . . . .
C00Z C 0.5587(2) 0.32941(14) 0.92754(14) 0.0273(6) Uani 1 1 d . . . . .
H00R H 0.5473 0.3075 0.9841 0.041 Uiso 1 1 calc R U . . .
H00S H 0.4817 0.3416 0.9142 0.041 Uiso 1 1 calc R U . . .
H00T H 0.5970 0.2914 0.9070 0.041 Uiso 1 1 calc R U . . .
C010 C 0.4941(2) -0.08387(15) 0.35159(15) 0.0313(6) Uani 1 1 d . . . . .
H01A H 0.5716 -0.1005 0.3658 0.038 Uiso 1 1 calc R U . . .
C011 C 0.7642(2) 0.30706(14) 0.76385(15) 0.0264(6) Uani 1 1 d . . . . .
H01B H 0.7869 0.3271 0.7999 0.032 Uiso 1 1 calc R U . . .
C012 C 0.8830(2) 0.51216(14) 0.85995(15) 0.0260(6) Uani 1 1 d . . . . .
H01C H 0.9308 0.5528 0.8125 0.031 Uiso 1 1 calc R U . . .
H01D H 0.8085 0.5359 0.8763 0.031 Uiso 1 1 calc R U . . .
C013 C 1.1474(2) 0.70619(15) 0.72688(16) 0.0315(6) Uani 1 1 d . . . . .
H01E H 1.2232 0.7040 0.6957 0.038 Uiso 1 1 calc R U . . .
C014 C 0.8274(2) 0.86575(15) 0.58123(14) 0.0312(6) Uani 1 1 d . . . . .
H01F H 0.7975 0.9185 0.5620 0.047 Uiso 1 1 calc R U . . .
H01G H 0.9138 0.8681 0.5627 0.047 Uiso 1 1 calc R U . . .
H01H H 0.7921 0.8332 0.5620 0.047 Uiso 1 1 calc R U . . .
C015 C 0.7850(2) 0.01685(15) 0.30000(15) 0.0302(6) Uani 1 1 d . . . . .
C016 C 1.1362(2) 0.68743(16) 0.80474(17) 0.0344(7) Uani 1 1 d . . . . .
H01I H 1.2020 0.6700 0.8275 0.041 Uiso 1 1 calc R U . . .
C017 C 0.5776(2) 0.46187(15) 0.92644(15) 0.0287(6) Uani 1 1 d . . . . .
H01J H 0.5629 0.4375 0.9832 0.043 Uiso 1 1 calc R U . . .
H01K H 0.6298 0.5083 0.9067 0.043 Uiso 1 1 calc R U . . .
H01L H 0.5022 0.4768 0.9113 0.043 Uiso 1 1 calc R U . . .
C018 C 1.1497(2) 0.69272(16) 0.57702(17) 0.0374(7) Uani 1 1 d . . . . .
H01M H 1.1619 0.7111 0.5206 0.056 Uiso 1 1 calc R U . . .
H01N H 1.2267 0.6880 0.5905 0.056 Uiso 1 1 calc R U . . .
H01O H 1.1077 0.6417 0.6021 0.056 Uiso 1 1 calc R U . . .
C019 C 0.8255(2) -0.06446(15) 0.22201(16) 0.0298(6) Uani 1 1 d . . . . .
H01P H 0.8447 -0.0312 0.1651 0.036 Uiso 1 1 calc R U . . .
C01A C 0.3929(2) 0.56967(15) 0.69922(17) 0.0355(7) Uani 1 1 d . . . . .
H01Q H 0.3525 0.6085 0.7178 0.053 Uiso 1 1 calc R U . . .
H01R H 0.4610 0.5948 0.6560 0.053 Uiso 1 1 calc R U . . .
H01S H 0.3378 0.5471 0.6815 0.053 Uiso 1 1 calc R U . . .
C01B C 0.5119(2) 0.70045(15) 0.77499(15) 0.0302(6) Uani 1 1 d . . . . .
H01T H 0.4514 0.6787 0.7631 0.036 Uiso 1 1 calc R U . . .
C01C C 0.9179(2) 0.01155(15) 0.27065(18) 0.0364(7) Uani 1 1 d . . . . .
H01U H 0.9601 0.0080 0.3107 0.044 Uiso 1 1 calc R U . . .
H01V H 0.9490 0.0584 0.2232 0.044 Uiso 1 1 calc R U . . .
C01D C 0.8448(2) 0.88700(15) 0.69600(16) 0.0323(7) Uani 1 1 d . . . . .
H01W H 0.8132 0.9387 0.6730 0.048 Uiso 1 1 calc R U . . .
H01X H 0.8223 0.8685 0.7528 0.048 Uiso 1 1 calc R U . . .
H01Y H 0.9313 0.8903 0.6784 0.048 Uiso 1 1 calc R U . . .
C01E C 0.9509(3) 0.48897(16) 0.92401(17) 0.0381(7) Uani 1 1 d . . . . .
H01Z H 0.9664 0.5351 0.9330 0.057 Uiso 1 1 calc R U . . .
H02A H 0.9036 0.4500 0.9720 0.057 Uiso 1 1 calc R U . . .
H02B H 1.0263 0.4670 0.9080 0.057 Uiso 1 1 calc R U . . .
C01F C 0.5314(3) 0.79238(17) 0.59274(17) 0.0416(8) Uani 1 1 d . . . . .
H02C H 0.5293 0.7851 0.5455 0.062 Uiso 1 1 calc R U . . .
H02D H 0.4512 0.7848 0.6261 0.062 Uiso 1 1 calc R U . . .
H02E H 0.5617 0.8453 0.5787 0.062 Uiso 1 1 calc R U . . .
C01G C 1.1416(2) 0.83203(16) 0.56201(16) 0.0382(7) Uani 1 1 d . . . . .
H02F H 1.1572 0.8466 0.5058 0.057 Uiso 1 1 calc R U . . .
H02G H 1.0923 0.8709 0.5759 0.057 Uiso 1 1 calc R U . . .
H02H H 1.2169 0.8297 0.5771 0.057 Uiso 1 1 calc R U . . .
C01H C 0.7693(3) 0.10846(15) 0.09977(15) 0.0335(7) Uani 1 1 d . . . . .
H02I H 0.8303 0.0886 0.1309 0.040 Uiso 1 1 calc R U . . .
C01I C 0.7643(2) 0.65749(16) 0.94224(15) 0.0360(7) Uani 1 1 d . . . . .
H02J H 0.6933 0.6704 0.9737 0.054 Uiso 1 1 calc R U . . .
H02K H 0.7433 0.6184 0.9250 0.054 Uiso 1 1 calc R U . . .
H02L H 0.8231 0.6366 0.9734 0.054 Uiso 1 1 calc R U . . .
C01J C 0.8411(3) 0.79265(16) 0.90044(17) 0.0396(7) Uani 1 1 d . . . . .
H02M H 0.8745 0.8404 0.8559 0.059 Uiso 1 1 calc R U . . .
H02N H 0.7670 0.8041 0.9305 0.059 Uiso 1 1 calc R U . . .
H02O H 0.8976 0.7728 0.9335 0.059 Uiso 1 1 calc R U . . .
C01K C 0.7367(3) 0.21908(15) 0.80823(17) 0.0407(8) Uani 1 1 d . . . . .
H02P H 0.8079 0.1931 0.8232 0.061 Uiso 1 1 calc R U . . .
H02Q H 0.6732 0.2099 0.8549 0.061 Uiso 1 1 calc R U . . .
H02R H 0.7114 0.1982 0.7749 0.061 Uiso 1 1 calc R U . . .
C01L C 0.7392(3) 0.50250(16) 0.52907(16) 0.0403(7) Uani 1 1 d . . . . .
H02S H 0.6836 0.4890 0.5805 0.048 Uiso 1 1 calc R U . . .
H04U H 0.8124 0.4740 0.5379 0.048 Uiso 1 1 calc R U . . .
C01M C 0.3288(2) 0.47078(16) 0.83470(16) 0.0378(7) Uani 1 1 d . . . . .
H02T H 0.2897 0.5127 0.8487 0.057 Uiso 1 1 calc R U . . .
H02U H 0.2727 0.4452 0.8204 0.057 Uiso 1 1 calc R U . . .
H02V H 0.3559 0.4326 0.8791 0.057 Uiso 1 1 calc R U . . .
C01N C 0.8471(3) 0.61223(17) 0.41708(15) 0.0422(8) Uani 1 1 d . . . . .
H02W H 0.8663 0.6682 0.3965 0.063 Uiso 1 1 calc R U . . .
H02X H 0.9203 0.5834 0.4189 0.063 Uiso 1 1 calc R U . . .
H02Y H 0.8058 0.6016 0.3833 0.063 Uiso 1 1 calc R U . . .
C01O C 0.6270(3) -0.12152(17) 0.12822(17) 0.0395(7) Uani 1 1 d . . . . .
H02Z H 0.6450 -0.0695 0.1260 0.047 Uiso 1 1 calc R U . . .
H03A H 0.5621 -0.1463 0.1748 0.047 Uiso 1 1 calc R U . . .
C01P C 1.0602(2) 0.45821(16) 0.74731(16) 0.0345(7) Uani 1 1 d . . . . .
H03B H 1.1292 0.4277 0.7378 0.052 Uiso 1 1 calc R U . . .
H03C H 1.0276 0.4798 0.7011 0.052 Uiso 1 1 calc R U . . .
H03D H 1.0842 0.5009 0.7588 0.052 Uiso 1 1 calc R U . . .
C01Q C 0.4961(3) 0.70152(17) 0.85485(17) 0.0404(7) Uani 1 1 d . . . . .
H03E H 0.4187 0.6776 0.8873 0.061 Uiso 1 1 calc R U . . .
H03F H 0.5588 0.6722 0.8789 0.061 Uiso 1 1 calc R U . . .
H03G H 0.5006 0.7555 0.8500 0.061 Uiso 1 1 calc R U . . .
C01R C 0.8704(2) 0.32224(17) 0.69455(17) 0.0371(7) Uani 1 1 d . . . . .
H03H H 0.9380 0.2935 0.7127 0.056 Uiso 1 1 calc R U . . .
H03I H 0.8497 0.3048 0.6573 0.056 Uiso 1 1 calc R U . . .
H03J H 0.8913 0.3782 0.6693 0.056 Uiso 1 1 calc R U . . .
C01S C 0.4253(3) -0.04636(17) 0.40658(17) 0.0420(8) Uani 1 1 d . . . . .
H03K H 0.4090 -0.0852 0.4602 0.063 Uiso 1 1 calc R U . . .
H03L H 0.4728 -0.0026 0.4021 0.063 Uiso 1 1 calc R U . . .
H03M H 0.3504 -0.0275 0.3924 0.063 Uiso 1 1 calc R U . . .
C01T C 0.5522(3) 0.08911(17) 0.11752(17) 0.0402(8) Uani 1 1 d . . . . .
H03N H 0.5625 0.1280 0.0664 0.048 Uiso 1 1 calc R U . . .
C01U C 0.4250(3) 0.00142(17) 0.23300(17) 0.0396(7) Uani 1 1 d . . . . .
H03O H 0.3475 -0.0196 0.2614 0.048 Uiso 1 1 calc R U . . .
C01V C 0.7082(3) -0.25010(16) 0.14946(18) 0.0462(8) Uani 1 1 d . . . . .
H03P H 0.6405 -0.2728 0.1937 0.069 Uiso 1 1 calc R U . . .
H03Q H 0.6895 -0.2494 0.1023 0.069 Uiso 1 1 calc R U . . .
H03R H 0.7777 -0.2815 0.1592 0.069 Uiso 1 1 calc R U . . .
C01W C 0.9364(2) -0.06185(16) 0.25281(19) 0.0394(7) Uani 1 1 d D . . . .
C01X C 0.7453(3) -0.02486(18) 0.38924(16) 0.0474(8) Uani 1 1 d . . . . .
H03S H 0.7803 0.0027 0.4135 0.071 Uiso 1 1 calc R U . . .
H03T H 0.6587 -0.0251 0.4054 0.071 Uiso 1 1 calc R U . . .
H03U H 0.7715 -0.0786 0.4055 0.071 Uiso 1 1 calc R U . . .
C01Y C 0.4411(3) 0.05705(18) 0.15789(18) 0.0447(8) Uani 1 1 d . . . . .
H03V H 0.3757 0.0729 0.1345 0.054 Uiso 1 1 calc R U . . .
C01Z C 0.7495(3) 0.10146(16) 0.28025(18) 0.0461(8) Uani 1 1 d . . . . .
H03W H 0.7869 0.1242 0.3075 0.069 Uiso 1 1 calc R U . . .
H03X H 0.7755 0.1313 0.2241 0.069 Uiso 1 1 calc R U . . .
H03Y H 0.6632 0.1031 0.2964 0.069 Uiso 1 1 calc R U . . .
C020 C 0.7642(3) 0.19701(15) 0.07646(18) 0.0481(8) Uani 1 1 d . . . . .
H03Z H 0.8416 0.2216 0.0448 0.072 Uiso 1 1 calc R U . . .
H04A H 0.7039 0.2176 0.0465 0.072 Uiso 1 1 calc R U . . .
H04B H 0.7439 0.2083 0.1233 0.072 Uiso 1 1 calc R U . . .
C021 C 0.8368(3) -0.13740(19) 0.07162(18) 0.0509(9) Uani 1 1 d . . . . .
H04C H 0.8560 -0.0839 0.0632 0.076 Uiso 1 1 calc R U . . .
H04D H 0.9052 -0.1697 0.0820 0.076 Uiso 1 1 calc R U . . .
H04E H 0.8170 -0.1376 0.0251 0.076 Uiso 1 1 calc R U . . .
C022 C 0.4256(3) -0.15675(17) 0.3640(2) 0.0492(8) Uani 1 1 d . . . . .
H04F H 0.4115 -0.1927 0.4187 0.074 Uiso 1 1 calc R U . . .
H04G H 0.3496 -0.1420 0.3498 0.074 Uiso 1 1 calc R U . . .
H04H H 0.4718 -0.1824 0.3314 0.074 Uiso 1 1 calc R U . . .
C023 C 0.8103(3) 0.09314(19) 0.02510(17) 0.0506(9) Uani 1 1 d . . . . .
H04I H 0.8861 0.1212 -0.0050 0.076 Uiso 1 1 calc R U . . .
H04J H 0.8199 0.0371 0.0388 0.076 Uiso 1 1 calc R U . . .
H04K H 0.7509 0.1113 -0.0060 0.076 Uiso 1 1 calc R U . . .
C024 C 0.6619(3) 0.6346(2) 0.49324(18) 0.0534(9) Uani 1 1 d . . . . .
H04L H 0.6100 0.6186 0.5455 0.080 Uiso 1 1 calc R U . . .
H04M H 0.6852 0.6899 0.4736 0.080 Uiso 1 1 calc R U . . .
H04N H 0.6196 0.6266 0.4586 0.080 Uiso 1 1 calc R U . . .
C025 C 0.6844(3) 0.4722(2) 0.48144(18) 0.0548(9) Uani 1 1 d . . . . .
H04O H 0.6685 0.4158 0.5091 0.082 Uiso 1 1 calc R U . . .
H04P H 0.6100 0.4982 0.4736 0.082 Uiso 1 1 calc R U . . .
H04Q H 0.7393 0.4830 0.4309 0.082 Uiso 1 1 calc R U . . .
C026 C 0.5814(3) -0.1098(2) 0.05710(19) 0.0606(10) Uani 1 1 d . . . . .
H04R H 0.5114 -0.0778 0.0563 0.091 Uiso 1 1 calc R U . . .
H04S H 0.6433 -0.0835 0.0101 0.091 Uiso 1 1 calc R U . . .
H04T H 0.5601 -0.1606 0.0591 0.091 Uiso 1 1 calc R U . . .
C027 C 0.9407(3) -0.13708(18) 0.3261(2) 0.0607(11) Uani 1 1 d . . . . .
H4U H 0.8589 -0.1513 0.3584 0.073 Uiso 1 1 calc R U . . .
H4V H 0.9674 -0.1798 0.3087 0.073 Uiso 1 1 calc R U . . .
C028 C 1.0194(3) -0.1338(2) 0.3776(2) 0.0658(11) Uani 1 1 d . . . . .
H04W H 1.0146 -0.1843 0.4214 0.099 Uiso 1 1 calc R U . . .
H04X H 1.1015 -0.1218 0.3472 0.099 Uiso 1 1 calc R U . . .
H04Y H 0.9926 -0.0931 0.3971 0.099 Uiso 1 1 calc R U . . .
C29A C 1.0589(5) -0.0698(3) 0.2029(4) 0.046(2) Uani 0.553(6) 1 d D U P A 1
H29A H 1.1212 -0.0716 0.2305 0.055 Uiso 0.553(6) 1 calc R U P A 1
H29B H 1.0591 -0.1193 0.1955 0.055 Uiso 0.553(6) 1 calc R U P A 1
C30A C 1.0860(6) -0.0029(3) 0.1253(3) 0.0439(17) Uani 0.553(6) 1 d D U P A 1
H30A H 1.1635 -0.0093 0.0950 0.066 Uiso 0.553(6) 1 calc R U P A 1
H30B H 1.0250 -0.0016 0.0976 0.066 Uiso 0.553(6) 1 calc R U P A 1
H30C H 1.0870 0.0460 0.1326 0.066 Uiso 0.553(6) 1 calc R U P A 1
C29B C 1.0381(5) -0.0401(5) 0.1765(4) 0.054(3) Uani 0.447(6) 1 d D U P A 2
H29C H 1.0387 -0.0828 0.1583 0.064 Uiso 0.447(6) 1 calc R U P A 2
H29D H 1.0137 0.0070 0.1368 0.064 Uiso 0.447(6) 1 calc R U P A 2
C30B C 1.1646(6) -0.0248(4) 0.1747(5) 0.054(3) Uani 0.447(6) 1 d D U P A 2
H30D H 1.2136 -0.0123 0.1221 0.081 Uiso 0.447(6) 1 calc R U P A 2
H30E H 1.1685 0.0192 0.1895 0.081 Uiso 0.447(6) 1 calc R U P A 2
H30F H 1.1938 -0.0713 0.2112 0.081 Uiso 0.447(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00B 2.020(2) . ?
Al01 C00H 2.044(2) . ?
Al01 Al02 2.6883(13) . ?
Al01 H1A 1.70(2) . ?
Al01 H2A 1.60(3) . ?
Al02 N007 2.067(2) . ?
Al02 H1A 1.74(2) . ?
Al02 H2A 1.89(3) . ?
Al02 H2B 1.54(2) . ?
Al02 H2C 1.49(2) . ?
Al03 C019 2.027(3) . ?
Al03 N008 2.046(2) . ?
Al03 H3A 1.54(3) . ?
Al03 H3B 1.55(3) . ?
N004 C009 1.440(3) . ?
N004 C00K 1.488(3) . ?
N004 C00B 1.503(3) . ?
N005 C00E 1.436(3) . ?
N005 C00T 1.506(3) . ?
N005 C00H 1.511(3) . ?
N006 C00J 1.435(3) . ?
N006 C015 1.497(3) . ?
N006 C019 1.509(3) . ?
N007 C01N 1.482(3) . ?
N007 C01L 1.484(3) . ?
N007 C024 1.491(3) . ?
N008 C01V 1.485(3) . ?
N008 C021 1.485(3) . ?
N008 C01O 1.493(3) . ?
C009 C00L 1.418(3) . ?
C009 C00A 1.425(3) . ?
C00A C00N 1.394(3) . ?
C00A C00M 1.516(3) . ?
C00B C00C 1.578(3) . ?
C00B H00A 1.0000 . ?
C00C C00O 1.542(3) . ?
C00C C00F 1.545(3) . ?
C00C C012 1.546(3) . ?
C00D C00G 1.516(4) . ?
C00D C018 1.534(4) . ?
C00D C01G 1.550(4) . ?
C00D H00B 1.0000 . ?
C00E C00G 1.423(3) . ?
C00E C00Q 1.426(3) . ?
C00F C00K 1.536(3) . ?
C00F H00C 0.9900 . ?
C00F H00D 0.9900 . ?
C00G C013 1.392(3) . ?
C00H C00I 1.566(3) . ?
C00H H00E 1.0000 . ?
C00I C00R 1.528(3) . ?
C00I C01B 1.540(3) . ?
C00I C00P 1.551(3) . ?
C00J C00Y 1.411(4) . ?
C00J C00U 1.427(3) . ?
C00K C00Z 1.525(3) . ?
C00K C017 1.537(3) . ?
C00L C00S 1.388(3) . ?
C00L C011 1.516(3) . ?
C00M C01A 1.531(3) . ?
C00M C01M 1.538(4) . ?
C00M H00F 1.0000 . ?
C00N C00X 1.379(4) . ?
C00N H00G 0.9500 . ?
C00O C01P 1.526(4) . ?
C00O H00H 0.9900 . ?
C00O H00I 0.9900 . ?
C00P C01F 1.540(3) . ?
C00P H00J 0.9900 . ?
C00P H00K 0.9900 . ?
C00Q C00W 1.394(3) . ?
C00Q C00V 1.531(3) . ?
C00R C00T 1.536(3) . ?
C00R H00L 0.9900 . ?
C00R H00M 0.9900 . ?
C00S C00X 1.383(4) . ?
C00S H00N 0.9500 . ?
C00T C01D 1.527(3) . ?
C00T C014 1.544(3) . ?
C00U C01T 1.398(4) . ?
C00U C01H 1.531(4) . ?
C00V C01I 1.529(4) . ?
C00V C01J 1.536(4) . ?
C00V H00O 1.0000 . ?
C00W C016 1.384(4) . ?
C00W H00P 0.9500 . ?
C00X H00Q 0.9500 . ?
C00Y C01U 1.396(4) . ?
C00Y C010 1.523(4) . ?
C00Z H00R 0.9800 . ?
C00Z H00S 0.9800 . ?
C00Z H00T 0.9800 . ?
C010 C022 1.528(4) . ?
C010 C01S 1.541(4) . ?
C010 H01A 1.0000 . ?
C011 C01R 1.531(4) . ?
C011 C01K 1.536(4) . ?
C011 H01B 1.0000 . ?
C012 C01E 1.531(3) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C013 C016 1.375(4) . ?
C013 H01E 0.9500 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 C01C 1.525(4) . ?
C015 C01Z 1.529(4) . ?
C015 C01X 1.544(4) . ?
C016 H01I 0.9500 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C019 C01W 1.556(4) . ?
C019 H01P 1.0000 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01B C01Q 1.516(4) . ?
C01B H01T 0.9500 . ?
C01C C01W 1.534(4) . ?
C01C H01U 0.9900 . ?
C01C H01V 0.9900 . ?
C01D H01W 0.9800 . ?
C01D H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01E H01Z 0.9800 . ?
C01E H02A 0.9800 . ?
C01E H02B 0.9800 . ?
C01F H02C 0.9800 . ?
C01F H02D 0.9800 . ?
C01F H02E 0.9800 . ?
C01G H02F 0.9800 . ?
C01G H02G 0.9800 . ?
C01G H02H 0.9800 . ?
C01H C020 1.536(4) . ?
C01H C023 1.539(4) . ?
C01H H02I 1.0000 . ?
C01I H02J 0.9800 . ?
C01I H02K 0.9800 . ?
C01I H02L 0.9800 . ?
C01J H02M 0.9800 . ?
C01J H02N 0.9800 . ?
C01J H02O 0.9800 . ?
C01K H02P 0.9800 . ?
C01K H02Q 0.9800 . ?
C01K H02R 0.9800 . ?
C01L C025 1.521(4) . ?
C01L H02S 0.9900 . ?
C01L H04U 0.9900 . ?
C01M H02T 0.9800 . ?
C01M H02U 0.9800 . ?
C01M H02V 0.9800 . ?
C01N H02W 0.9800 . ?
C01N H02X 0.9800 . ?
C01N H02Y 0.9800 . ?
C01O C026 1.520(4) . ?
C01O H02Z 0.9900 . ?
C01O H03A 0.9900 . ?
C01P H03B 0.9800 . ?
C01P H03C 0.9800 . ?
C01P H03D 0.9800 . ?
C01Q H03E 0.9800 . ?
C01Q H03F 0.9800 . ?
C01Q H03G 0.9800 . ?
C01R H03H 0.9800 . ?
C01R H03I 0.9800 . ?
C01R H03J 0.9800 . ?
C01S H03K 0.9800 . ?
C01S H03L 0.9800 . ?
C01S H03M 0.9800 . ?
C01T C01Y 1.371(4) . ?
C01T H03N 0.9500 . ?
C01U C01Y 1.384(4) . ?
C01U H03O 0.9500 . ?
C01V H03P 0.9800 . ?
C01V H03Q 0.9800 . ?
C01V H03R 0.9800 . ?
C01W C29A 1.553(5) . ?
C01W C027 1.558(4) . ?
C01W C29B 1.576(6) . ?
C01X H03S 0.9800 . ?
C01X H03T 0.9800 . ?
C01X H03U 0.9800 . ?
C01Y H03V 0.9500 . ?
C01Z H03W 0.9800 . ?
C01Z H03X 0.9800 . ?
C01Z H03Y 0.9800 . ?
C020 H03Z 0.9800 . ?
C020 H04A 0.9800 . ?
C020 H04B 0.9800 . ?
C021 H04C 0.9800 . ?
C021 H04D 0.9800 . ?
C021 H04E 0.9800 . ?
C022 H04F 0.9800 . ?
C022 H04G 0.9800 . ?
C022 H04H 0.9800 . ?
C023 H04I 0.9800 . ?
C023 H04J 0.9800 . ?
C023 H04K 0.9800 . ?
C024 H04L 0.9800 . ?
C024 H04M 0.9800 . ?
C024 H04N 0.9800 . ?
C025 H04O 0.9800 . ?
C025 H04P 0.9800 . ?
C025 H04Q 0.9800 . ?
C026 H04R 0.9800 . ?
C026 H04S 0.9800 . ?
C026 H04T 0.9800 . ?
C027 C028 1.524(4) . ?
C027 H4U 0.9900 . ?
C027 H4V 0.9900 . ?
C028 H04W 0.9800 . ?
C028 H04X 0.9800 . ?
C028 H04Y 0.9800 . ?
C29A C30A 1.497(6) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C29B C30B 1.506(6) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 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
C00B Al01 C00H 134.62(10) . . ?
C00B Al01 Al02 103.73(8) . . ?
C00H Al01 Al02 121.43(8) . . ?
C00B Al01 H1A 96.2(7) . . ?
C00H Al01 H1A 115.4(7) . . ?
Al02 Al01 H1A 39.0(8) . . ?
C00B Al01 H2A 104.9(9) . . ?
C00H Al01 H2A 110.5(9) . . ?
Al02 Al01 H2A 43.6(9) . . ?
H1A Al01 H2A 82.6(12) . . ?
N007 Al02 Al01 126.16(7) . . ?
N007 Al02 H1A 88.5(8) . . ?
Al01 Al02 H1A 37.9(8) . . ?
N007 Al02 H2A 161.2(8) . . ?
Al01 Al02 H2A 35.7(8) . . ?
H1A Al02 H2A 73.7(11) . . ?
N007 Al02 H2B 95.5(10) . . ?
Al01 Al02 H2B 107.9(9) . . ?
H1A Al02 H2B 112.4(12) . . ?
H2A Al02 H2B 96.8(12) . . ?
N007 Al02 H2C 93.1(10) . . ?
Al01 Al02 H2C 109.1(10) . . ?
H1A Al02 H2C 121.1(12) . . ?
H2A Al02 H2C 91.2(12) . . ?
H2B Al02 H2C 126.0(14) . . ?
C019 Al03 N008 109.92(10) . . ?
C019 Al03 H3A 117.5(10) . . ?
N008 Al03 H3A 103.6(10) . . ?
C019 Al03 H3B 115.7(10) . . ?
N008 Al03 H3B 93.4(10) . . ?
H3A Al03 H3B 113.0(13) . . ?
C009 N004 C00K 121.91(19) . . ?
C009 N004 C00B 120.06(18) . . ?
C00K N004 C00B 109.67(17) . . ?
C00E N005 C00T 122.60(18) . . ?
C00E N005 C00H 117.25(18) . . ?
C00T N005 C00H 111.54(18) . . ?
C00J N006 C015 121.56(19) . . ?
C00J N006 C019 117.3(2) . . ?
C015 N006 C019 111.8(2) . . ?
C01N N007 C01L 110.7(2) . . ?
C01N N007 C024 108.7(2) . . ?
C01L N007 C024 111.7(2) . . ?
C01N N007 Al02 106.04(17) . . ?
C01L N007 Al02 109.50(16) . . ?
C024 N007 Al02 110.01(17) . . ?
C01V N008 C021 107.5(2) . . ?
C01V N008 C01O 110.3(2) . . ?
C021 N008 C01O 112.5(2) . . ?
C01V N008 Al03 108.45(17) . . ?
C021 N008 Al03 107.84(18) . . ?
C01O N008 Al03 110.13(16) . . ?
C00L C009 C00A 118.3(2) . . ?
C00L C009 N004 123.0(2) . . ?
C00A C009 N004 118.7(2) . . ?
C00N C00A C009 119.4(2) . . ?
C00N C00A C00M 117.8(2) . . ?
C009 C00A C00M 122.9(2) . . ?
N004 C00B C00C 107.53(18) . . ?
N004 C00B Al01 114.66(14) . . ?
C00C C00B Al01 117.84(16) . . ?
N004 C00B H00A 105.2 . . ?
C00C C00B H00A 105.2 . . ?
Al01 C00B H00A 105.2 . . ?
C00O C00C C00F 110.80(19) . . ?
C00O C00C C012 108.9(2) . . ?
C00F C00C C012 110.9(2) . . ?
C00O C00C C00B 112.94(19) . . ?
C00F C00C C00B 102.91(18) . . ?
C012 C00C C00B 110.28(18) . . ?
C00G C00D C018 114.0(2) . . ?
C00G C00D C01G 109.7(2) . . ?
C018 C00D C01G 108.5(2) . . ?
C00G C00D H00B 108.2 . . ?
C018 C00D H00B 108.2 . . ?
C01G C00D H00B 108.2 . . ?
C00G C00E C00Q 118.3(2) . . ?
C00G C00E N005 119.1(2) . . ?
C00Q C00E N005 122.6(2) . . ?
C00K C00F C00C 108.78(19) . . ?
C00K C00F H00C 109.9 . . ?
C00C C00F H00C 109.9 . . ?
C00K C00F H00D 109.9 . . ?
C00C C00F H00D 109.9 . . ?
H00C C00F H00D 108.3 . . ?
C013 C00G C00E 119.1(2) . . ?
C013 C00G C00D 117.7(2) . . ?
C00E C00G C00D 123.1(2) . . ?
N005 C00H C00I 104.54(18) . . ?
N005 C00H Al01 110.02(15) . . ?
C00I C00H Al01 120.32(16) . . ?
N005 C00H H00E 107.1 . . ?
C00I C00H H00E 107.1 . . ?
Al01 C00H H00E 107.1 . . ?
C00R C00I C01B 113.1(2) . . ?
C00R C00I C00P 112.4(2) . . ?
C01B C00I C00P 107.1(2) . . ?
C00R C00I C00H 102.17(19) . . ?
C01B C00I C00H 111.67(19) . . ?
C00P C00I C00H 110.44(19) . . ?
C00Y C00J C00U 118.8(2) . . ?
C00Y C00J N006 118.5(2) . . ?
C00U C00J N006 122.7(2) . . ?
N004 C00K C00Z 113.0(2) . . ?
N004 C00K C00F 103.69(19) . . ?
C00Z C00K C00F 111.1(2) . . ?
N004 C00K C017 109.17(19) . . ?
C00Z C00K C017 108.9(2) . . ?
C00F C00K C017 110.8(2) . . ?
C00S C00L C009 119.8(2) . . ?
C00S C00L C011 117.1(2) . . ?
C009 C00L C011 123.1(2) . . ?
C00A C00M C01A 112.8(2) . . ?
C00A C00M C01M 111.6(2) . . ?
C01A C00M C01M 108.5(2) . . ?
C00A C00M H00F 107.9 . . ?
C01A C00M H00F 107.9 . . ?
C01M C00M H00F 107.9 . . ?
C00X C00N C00A 121.7(2) . . ?
C00X C00N H00G 119.1 . . ?
C00A C00N H00G 119.1 . . ?
C01P C00O C00C 115.6(2) . . ?
C01P C00O H00H 108.4 . . ?
C00C C00O H00H 108.4 . . ?
C01P C00O H00I 108.4 . . ?
C00C C00O H00I 108.4 . . ?
H00H C00O H00I 107.4 . . ?
C01F C00P C00I 117.0(2) . . ?
C01F C00P H00J 108.0 . . ?
C00I C00P H00J 108.0 . . ?
C01F C00P H00K 108.0 . . ?
C00I C00P H00K 108.0 . . ?
H00J C00P H00K 107.3 . . ?
C00W C00Q C00E 119.3(2) . . ?
C00W C00Q C00V 116.4(2) . . ?
C00E C00Q C00V 124.2(2) . . ?
C00I C00R C00T 107.45(18) . . ?
C00I C00R H00L 110.2 . . ?
C00T C00R H00L 110.2 . . ?
C00I C00R H00M 110.2 . . ?
C00T C00R H00M 110.2 . . ?
H00L C00R H00M 108.5 . . ?
C00X C00S C00L 121.7(2) . . ?
C00X C00S H00N 119.2 . . ?
C00L C00S H00N 119.2 . . ?
N005 C00T C01D 113.2(2) . . ?
N005 C00T C00R 102.19(18) . . ?
C01D C00T C00R 111.5(2) . . ?
N005 C00T C014 111.76(19) . . ?
C01D C00T C014 106.2(2) . . ?
C00R C00T C014 112.1(2) . . ?
C01T C00U C00J 118.9(3) . . ?
C01T C00U C01H 116.8(2) . . ?
C00J C00U C01H 124.3(2) . . ?
C01I C00V C00Q 114.0(2) . . ?
C01I C00V C01J 108.0(2) . . ?
C00Q C00V C01J 110.6(2) . . ?
C01I C00V H00O 108.0 . . ?
C00Q C00V H00O 108.0 . . ?
C01J C00V H00O 108.0 . . ?
C016 C00W C00Q 121.9(3) . . ?
C016 C00W H00P 119.1 . . ?
C00Q C00W H00P 119.1 . . ?
C00N C00X C00S 119.1(2) . . ?
C00N C00X H00Q 120.5 . . ?
C00S C00X H00Q 120.5 . . ?
C01U C00Y C00J 119.6(2) . . ?
C01U C00Y C010 117.9(3) . . ?
C00J C00Y C010 122.5(2) . . ?
C00K C00Z H00R 109.5 . . ?
C00K C00Z H00S 109.5 . . ?
H00R C00Z H00S 109.5 . . ?
C00K C00Z H00T 109.5 . . ?
H00R C00Z H00T 109.5 . . ?
H00S C00Z H00T 109.5 . . ?
C00Y C010 C022 113.3(2) . . ?
C00Y C010 C01S 110.3(2) . . ?
C022 C010 C01S 109.6(2) . . ?
C00Y C010 H01A 107.8 . . ?
C022 C010 H01A 107.8 . . ?
C01S C010 H01A 107.8 . . ?
C00L C011 C01R 111.8(2) . . ?
C00L C011 C01K 111.6(2) . . ?
C01R C011 C01K 110.2(2) . . ?
C00L C011 H01B 107.7 . . ?
C01R C011 H01B 107.7 . . ?
C01K C011 H01B 107.7 . . ?
C01E C012 C00C 116.0(2) . . ?
C01E C012 H01C 108.3 . . ?
C00C C012 H01C 108.3 . . ?
C01E C012 H01D 108.3 . . ?
C00C C012 H01D 108.3 . . ?
H01C C012 H01D 107.4 . . ?
C016 C013 C00G 122.5(3) . . ?
C016 C013 H01E 118.8 . . ?
C00G C013 H01E 118.8 . . ?
C00T C014 H01F 109.5 . . ?
C00T C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?
C00T C014 H01H 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
N006 C015 C01C 102.8(2) . . ?
N006 C015 C01Z 114.2(2) . . ?
C01C C015 C01Z 111.5(2) . . ?
N006 C015 C01X 110.7(2) . . ?
C01C C015 C01X 111.8(2) . . ?
C01Z C015 C01X 106.1(2) . . ?
C013 C016 C00W 118.6(2) . . ?
C013 C016 H01I 120.7 . . ?
C00W C016 H01I 120.7 . . ?
C00K C017 H01J 109.5 . . ?
C00K C017 H01K 109.5 . . ?
H01J C017 H01K 109.5 . . ?
C00K C017 H01L 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00D C018 H01M 109.5 . . ?
C00D C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
C00D C018 H01O 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
N006 C019 C01W 104.1(2) . . ?
N006 C019 Al03 117.13(17) . . ?
C01W C019 Al03 112.63(17) . . ?
N006 C019 H01P 107.5 . . ?
C01W C019 H01P 107.5 . . ?
Al03 C019 H01P 107.5 . . ?
C00M C01A H01Q 109.5 . . ?
C00M C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C00M C01A H01S 109.5 . . ?
H01Q C01A H01S 109.5 . . ?
H01R C01A H01S 109.5 . . ?
C01Q C01B C00I 119.1(2) . . ?
C01Q C01B H01T 120.5 . . ?
C00I C01B H01T 120.5 . . ?
C015 C01C C01W 107.3(2) . . ?
C015 C01C H01U 110.2 . . ?
C01W C01C H01U 110.2 . . ?
C015 C01C H01V 110.2 . . ?
C01W C01C H01V 110.2 . . ?
H01U C01C H01V 108.5 . . ?
C00T C01D H01W 109.5 . . ?
C00T C01D H01X 109.5 . . ?
H01W C01D H01X 109.5 . . ?
C00T C01D H01Y 109.5 . . ?
H01W C01D H01Y 109.5 . . ?
H01X C01D H01Y 109.5 . . ?
C012 C01E H01Z 109.5 . . ?
C012 C01E H02A 109.5 . . ?
H01Z C01E H02A 109.5 . . ?
C012 C01E H02B 109.5 . . ?
H01Z C01E H02B 109.5 . . ?
H02A C01E H02B 109.5 . . ?
C00P C01F H02C 109.5 . . ?
C00P C01F H02D 109.5 . . ?
H02C C01F H02D 109.5 . . ?
C00P C01F H02E 109.5 . . ?
H02C C01F H02E 109.5 . . ?
H02D C01F H02E 109.5 . . ?
C00D C01G H02F 109.5 . . ?
C00D C01G H02G 109.5 . . ?
H02F C01G H02G 109.5 . . ?
C00D C01G H02H 109.5 . . ?
H02F C01G H02H 109.5 . . ?
H02G C01G H02H 109.5 . . ?
C00U C01H C020 112.3(2) . . ?
C00U C01H C023 112.0(2) . . ?
C020 C01H C023 108.1(2) . . ?
C00U C01H H02I 108.1 . . ?
C020 C01H H02I 108.1 . . ?
C023 C01H H02I 108.1 . . ?
C00V C01I H02J 109.5 . . ?
C00V C01I H02K 109.5 . . ?
H02J C01I H02K 109.5 . . ?
C00V C01I H02L 109.5 . . ?
H02J C01I H02L 109.5 . . ?
H02K C01I H02L 109.5 . . ?
C00V C01J H02M 109.5 . . ?
C00V C01J H02N 109.5 . . ?
H02M C01J H02N 109.5 . . ?
C00V C01J H02O 109.5 . . ?
H02M C01J H02O 109.5 . . ?
H02N C01J H02O 109.5 . . ?
C011 C01K H02P 109.5 . . ?
C011 C01K H02Q 109.5 . . ?
H02P C01K H02Q 109.5 . . ?
C011 C01K H02R 109.5 . . ?
H02P C01K H02R 109.5 . . ?
H02Q C01K H02R 109.5 . . ?
N007 C01L C025 117.4(2) . . ?
N007 C01L H02S 107.9 . . ?
C025 C01L H02S 107.9 . . ?
N007 C01L H04U 107.9 . . ?
C025 C01L H04U 107.9 . . ?
H02S C01L H04U 107.2 . . ?
C00M C01M H02T 109.5 . . ?
C00M C01M H02U 109.5 . . ?
H02T C01M H02U 109.5 . . ?
C00M C01M H02V 109.5 . . ?
H02T C01M H02V 109.5 . . ?
H02U C01M H02V 109.5 . . ?
N007 C01N H02W 109.5 . . ?
N007 C01N H02X 109.5 . . ?
H02W C01N H02X 109.5 . . ?
N007 C01N H02Y 109.5 . . ?
H02W C01N H02Y 109.5 . . ?
H02X C01N H02Y 109.5 . . ?
N008 C01O C026 116.9(3) . . ?
N008 C01O H02Z 108.1 . . ?
C026 C01O H02Z 108.1 . . ?
N008 C01O H03A 108.1 . . ?
C026 C01O H03A 108.1 . . ?
H02Z C01O H03A 107.3 . . ?
C00O C01P H03B 109.5 . . ?
C00O C01P H03C 109.5 . . ?
H03B C01P H03C 109.5 . . ?
C00O C01P H03D 109.5 . . ?
H03B C01P H03D 109.5 . . ?
H03C C01P H03D 109.5 . . ?
C01B C01Q H03E 109.5 . . ?
C01B C01Q H03F 109.5 . . ?
H03E C01Q H03F 109.5 . . ?
C01B C01Q H03G 109.5 . . ?
H03E C01Q H03G 109.5 . . ?
H03F C01Q H03G 109.5 . . ?
C011 C01R H03H 109.5 . . ?
C011 C01R H03I 109.5 . . ?
H03H C01R H03I 109.5 . . ?
C011 C01R H03J 109.5 . . ?
H03H C01R H03J 109.5 . . ?
H03I C01R H03J 109.5 . . ?
C010 C01S H03K 109.5 . . ?
C010 C01S H03L 109.5 . . ?
H03K C01S H03L 109.5 . . ?
C010 C01S H03M 109.5 . . ?
H03K C01S H03M 109.5 . . ?
H03L C01S H03M 109.5 . . ?
C01Y C01T C00U 121.8(3) . . ?
C01Y C01T H03N 119.1 . . ?
C00U C01T H03N 119.1 . . ?
C01Y C01U C00Y 121.3(3) . . ?
C01Y C01U H03O 119.4 . . ?
C00Y C01U H03O 119.4 . . ?
N008 C01V H03P 109.5 . . ?
N008 C01V H03Q 109.5 . . ?
H03P C01V H03Q 109.5 . . ?
N008 C01V H03R 109.5 . . ?
H03P C01V H03R 109.5 . . ?
H03Q C01V H03R 109.5 . . ?
C01C C01W C29A 117.5(3) . . ?
C01C C01W C019 102.3(2) . . ?
C29A C01W C019 117.2(4) . . ?
C01C C01W C027 112.7(3) . . ?
C29A C01W C027 96.6(3) . . ?
C019 C01W C027 110.9(2) . . ?
C01C C01W C29B 106.4(4) . . ?
C019 C01W C29B 101.4(4) . . ?
C027 C01W C29B 120.9(4) . . ?
C015 C01X H03S 109.5 . . ?
C015 C01X H03T 109.5 . . ?
H03S C01X H03T 109.5 . . ?
C015 C01X H03U 109.5 . . ?
H03S C01X H03U 109.5 . . ?
H03T C01X H03U 109.5 . . ?
C01T C01Y C01U 119.5(3) . . ?
C01T C01Y H03V 120.3 . . ?
C01U C01Y H03V 120.3 . . ?
C015 C01Z H03W 109.5 . . ?
C015 C01Z H03X 109.5 . . ?
H03W C01Z H03X 109.5 . . ?
C015 C01Z H03Y 109.5 . . ?
H03W C01Z H03Y 109.5 . . ?
H03X C01Z H03Y 109.5 . . ?
C01H C020 H03Z 109.5 . . ?
C01H C020 H04A 109.5 . . ?
H03Z C020 H04A 109.5 . . ?
C01H C020 H04B 109.5 . . ?
H03Z C020 H04B 109.5 . . ?
H04A C020 H04B 109.5 . . ?
N008 C021 H04C 109.5 . . ?
N008 C021 H04D 109.5 . . ?
H04C C021 H04D 109.5 . . ?
N008 C021 H04E 109.5 . . ?
H04C C021 H04E 109.5 . . ?
H04D C021 H04E 109.5 . . ?
C010 C022 H04F 109.5 . . ?
C010 C022 H04G 109.5 . . ?
H04F C022 H04G 109.5 . . ?
C010 C022 H04H 109.5 . . ?
H04F C022 H04H 109.5 . . ?
H04G C022 H04H 109.5 . . ?
C01H C023 H04I 109.5 . . ?
C01H C023 H04J 109.5 . . ?
H04I C023 H04J 109.5 . . ?
C01H C023 H04K 109.5 . . ?
H04I C023 H04K 109.5 . . ?
H04J C023 H04K 109.5 . . ?
N007 C024 H04L 109.5 . . ?
N007 C024 H04M 109.5 . . ?
H04L C024 H04M 109.5 . . ?
N007 C024 H04N 109.5 . . ?
H04L C024 H04N 109.5 . . ?
H04M C024 H04N 109.5 . . ?
C01L C025 H04O 109.5 . . ?
C01L C025 H04P 109.5 . . ?
H04O C025 H04P 109.5 . . ?
C01L C025 H04Q 109.5 . . ?
H04O C025 H04Q 109.5 . . ?
H04P C025 H04Q 109.5 . . ?
C01O C026 H04R 109.5 . . ?
C01O C026 H04S 109.5 . . ?
H04R C026 H04S 109.5 . . ?
C01O C026 H04T 109.5 . . ?
H04R C026 H04T 109.5 . . ?
H04S C026 H04T 109.5 . . ?
C028 C027 C01W 117.2(3) . . ?
C028 C027 H4U 108.0 . . ?
C01W C027 H4U 108.0 . . ?
C028 C027 H4V 108.0 . . ?
C01W C027 H4V 108.0 . . ?
H4U C027 H4V 107.2 . . ?
C027 C028 H04W 109.5 . . ?
C027 C028 H04X 109.5 . . ?
H04W C028 H04X 109.5 . . ?
C027 C028 H04Y 109.5 . . ?
H04W C028 H04Y 109.5 . . ?
H04X C028 H04Y 109.5 . . ?
C30A C29A C01W 111.1(4) . . ?
C30A C29A H29A 109.4 . . ?
C01W C29A H29A 109.4 . . ?
C30A C29A H29B 109.4 . . ?
C01W C29A H29B 109.4 . . ?
H29A C29A H29B 108.0 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C30B C29B C01W 122.2(6) . . ?
C30B C29B H29C 106.8 . . ?
C01W C29B H29C 106.8 . . ?
C30B C29B H29D 106.8 . . ?
C01W C29B H29D 106.8 . . ?
H29C C29B H29D 106.6 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.069



