# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sh4101
_database_code_depnum_ccdc_archive 'CCDC 1936579'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Al2'
_chemical_formula_sum            'C32 H40 Al2'
_chemical_formula_weight         478.60

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.9879(3)
_cell_length_b                   10.9776(3)
_cell_length_c                   26.2559(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2590.55(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    9750
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      32.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.228
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(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            130363
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         32.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9529
_reflns_number_gt                9108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0414P)²+0.2293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3907 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9529
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.54925(4) 0.39456(3) 0.88374(2) 0.01494(7) Uani 1 1 d . . . . .
Al2 Al 0.72977(4) 0.22107(3) 0.88450(2) 0.01581(7) Uani 1 1 d . . . . .
C1 C 0.49500(12) 0.65239(10) 0.92591(4) 0.01618(18) Uani 1 1 d . . . . .
C2 C 0.38150(12) 0.64349(9) 0.87914(4) 0.01618(18) Uani 1 1 d . . . . .
C3 C 0.53629(12) 0.52683(9) 0.94659(4) 0.01539(17) Uani 1 1 d . . . . .
C4 C 0.43655(13) 0.42680(10) 0.95921(4) 0.01685(18) Uani 1 1 d . . . . .
C5 C 0.51688(14) 0.34118(11) 0.98782(4) 0.0196(2) Uani 1 1 d . . . . .
C6 C 0.66314(15) 0.38245(11) 0.99333(4) 0.0211(2) Uani 1 1 d . . . . .
C7 C 0.67548(13) 0.49504(11) 0.96853(4) 0.01869(19) Uani 1 1 d . . . . .
C8 C 0.63818(14) 0.71836(11) 0.91000(5) 0.0210(2) Uani 1 1 d . . . . .
C9 C 0.42688(16) 0.72629(12) 0.97015(5) 0.0255(2) Uani 1 1 d . . . . .
C10 C 0.41995(12) 0.53594(9) 0.84511(4) 0.01505(17) Uani 1 1 d . . . . .
C11 C 0.33946(13) 0.42328(10) 0.84095(4) 0.01709(18) Uani 1 1 d . . . . .
C12 C 0.41212(13) 0.34936(11) 0.80409(4) 0.0197(2) Uani 1 1 d . . . . .
C13 C 0.53578(14) 0.41236(11) 0.78595(4) 0.0202(2) Uani 1 1 d . . . . .
C14 C 0.54370(13) 0.52572(10) 0.81152(4) 0.01732(19) Uani 1 1 d . . . . .
C15 C 0.21894(14) 0.63238(11) 0.89723(5) 0.0225(2) Uani 1 1 d . . . . .
C16 C 0.38652(15) 0.76010(10) 0.84631(5) 0.0224(2) Uani 1 1 d . . . . .
C17 C 0.88278(12) -0.00950(9) 0.83905(4) 0.01543(17) Uani 1 1 d . . . . .
C18 C 0.94746(12) 0.10263(10) 0.80715(4) 0.01483(17) Uani 1 1 d . . . . .
C19 C 0.74077(12) 0.02637(9) 0.86679(4) 0.01429(17) Uani 1 1 d . . . . .
C20 C 0.72406(14) 0.04047(10) 0.92098(4) 0.01750(19) Uani 1 1 d . . . . .
C21 C 0.57217(15) 0.06354(10) 0.93156(5) 0.0216(2) Uani 1 1 d . . . . .
C22 C 0.49546(13) 0.06895(10) 0.88561(5) 0.0221(2) Uani 1 1 d . . . . .
C23 C 0.59772(13) 0.04810(10) 0.84562(4) 0.01807(19) Uani 1 1 d . . . . .
C24 C 0.99602(14) -0.05897(11) 0.87778(5) 0.0237(2) Uani 1 1 d . . . . .
C25 C 0.84581(15) -0.11698(11) 0.80350(5) 0.0239(2) Uani 1 1 d . . . . .
C26 C 0.93201(12) 0.22264(9) 0.83595(4) 0.01413(17) Uani 1 1 d . . . . .
C27 C 0.97284(12) 0.24677(10) 0.88844(4) 0.01630(18) Uani 1 1 d . . . . .
C28 C 0.96312(13) 0.37364(10) 0.89662(5) 0.0199(2) Uani 1 1 d . . . . .
C29 C 0.91612(13) 0.42863(10) 0.85163(5) 0.0215(2) Uani 1 1 d . . . . .
C30 C 0.89691(13) 0.33747(10) 0.81488(4) 0.01800(19) Uani 1 1 d . . . . .
C31 C 0.86698(15) 0.11422(12) 0.75579(4) 0.0229(2) Uani 1 1 d . . . . .
C32 C 1.11394(14) 0.08495(12) 0.79519(5) 0.0233(2) Uani 1 1 d . . . . .
H1 H 0.335(2) 0.4245(16) 0.9530(7) 0.023(4) Uiso 1 1 d . . . . .
H2 H 0.4786(19) 0.2666(16) 0.9999(7) 0.021(4) Uiso 1 1 d . . . . .
H3 H 0.746(2) 0.3391(19) 1.0086(8) 0.040(5) Uiso 1 1 d . . . . .
H4 H 0.766(2) 0.5461(15) 0.9660(6) 0.021(4) Uiso 1 1 d . . . . .
H5 H 0.704(2) 0.7238(18) 0.9389(7) 0.028(4) Uiso 1 1 d . . . . .
H6 H 0.615(2) 0.7976(17) 0.8989(7) 0.026(4) Uiso 1 1 d . . . . .
H7 H 0.689(2) 0.6731(19) 0.8826(8) 0.034(5) Uiso 1 1 d . . . . .
H8 H 0.395(2) 0.8061(18) 0.9587(7) 0.031(5) Uiso 1 1 d . . . . .
H9 H 0.502(2) 0.733(2) 0.9961(9) 0.038(5) Uiso 1 1 d . . . . .
H10 H 0.344(2) 0.6851(16) 0.9852(7) 0.024(4) Uiso 1 1 d . . . . .
H11 H 0.252(2) 0.4042(16) 0.8578(7) 0.027(4) Uiso 1 1 d . . . . .
H12 H 0.385(2) 0.2650(17) 0.7948(7) 0.025(4) Uiso 1 1 d . . . . .
H13 H 0.609(2) 0.3774(18) 0.7617(8) 0.036(5) Uiso 1 1 d . . . . .
H14 H 0.6188(19) 0.5856(17) 0.8050(7) 0.023(4) Uiso 1 1 d . . . . .
H15 H 0.203(2) 0.5680(19) 0.9196(8) 0.031(5) Uiso 1 1 d . . . . .
H16 H 0.158(2) 0.6125(18) 0.8681(7) 0.030(5) Uiso 1 1 d . . . . .
H17 H 0.186(2) 0.7055(18) 0.9142(8) 0.031(5) Uiso 1 1 d . . . . .
H18 H 0.308(2) 0.7587(18) 0.8202(8) 0.034(5) Uiso 1 1 d . . . . .
H19 H 0.482(2) 0.7693(17) 0.8293(7) 0.031(5) Uiso 1 1 d . . . . .
H20 H 0.375(2) 0.8334(17) 0.8667(7) 0.025(4) Uiso 1 1 d . . . . .
H21 H 0.8006(19) 0.0269(16) 0.9464(7) 0.024(4) Uiso 1 1 d . . . . .
H22 H 0.532(2) 0.0763(19) 0.9657(7) 0.034(5) Uiso 1 1 d . . . . .
H23 H 0.391(2) 0.0902(17) 0.8796(7) 0.027(4) Uiso 1 1 d . . . . .
H24 H 0.5670(18) 0.0465(15) 0.8101(6) 0.018(4) Uiso 1 1 d . . . . .
H25 H 1.036(2) 0.0015(19) 0.9003(8) 0.034(5) Uiso 1 1 d . . . . .
H26 H 0.951(2) -0.1203(17) 0.8958(7) 0.027(4) Uiso 1 1 d . . . . .
H27 H 1.079(2) -0.094(2) 0.8608(8) 0.039(5) Uiso 1 1 d . . . . .
H28 H 0.766(2) -0.0999(17) 0.7817(7) 0.026(4) Uiso 1 1 d . . . . .
H29 H 0.822(2) -0.1842(19) 0.8259(8) 0.035(5) Uiso 1 1 d . . . . .
H30 H 0.933(2) -0.1407(18) 0.7832(8) 0.034(5) Uiso 1 1 d . . . . .
H31 H 1.013(2) 0.1876(16) 0.9096(7) 0.023(4) Uiso 1 1 d . . . . .
H32 H 0.979(2) 0.4169(19) 0.9283(8) 0.038(5) Uiso 1 1 d . . . . .
H33 H 0.898(2) 0.5162(18) 0.8457(8) 0.036(5) Uiso 1 1 d . . . . .
H34 H 0.864(2) 0.3495(19) 0.7812(8) 0.035(5) Uiso 1 1 d . . . . .
H35 H 0.761(2) 0.1235(16) 0.7589(7) 0.028(4) Uiso 1 1 d . . . . .
H36 H 0.906(2) 0.1815(18) 0.7366(8) 0.031(5) Uiso 1 1 d . . . . .
H37 H 0.880(2) 0.045(2) 0.7362(8) 0.037(5) Uiso 1 1 d . . . . .
H38 H 1.145(2) 0.1477(16) 0.7722(7) 0.022(4) Uiso 1 1 d . . . . .
H39 H 1.173(2) 0.0899(18) 0.8244(8) 0.030(5) Uiso 1 1 d . . . . .
H40 H 1.129(2) 0.0089(17) 0.7793(8) 0.029(5) Uiso 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 C10 2.1881(11) . ?
Al1 C3 2.2013(11) . ?
Al1 C11 2.2174(12) . ?
Al1 C4 2.2535(11) . ?
Al1 C14 2.3815(11) . ?
Al1 C12 2.4777(11) . ?
Al1 Al2 2.5019(4) . ?
Al2 C19 2.1896(10) . ?
Al2 C20 2.2024(11) . ?
Al2 C27 2.2052(11) . ?
Al2 C26 2.2202(11) . ?
Al2 C23 2.4609(11) . ?
C1 C3 1.5273(15) . ?
C1 C8 1.5346(16) . ?
C1 C9 1.5435(16) . ?
C1 C2 1.5993(16) . ?
C2 C10 1.5204(15) . ?
C2 C15 1.5411(16) . ?
C2 C16 1.5440(16) . ?
C3 C7 1.4208(16) . ?
C3 C4 1.4557(15) . ?
C4 C5 1.4031(16) . ?
C4 H1 0.924(18) . ?
C5 C6 1.3980(18) . ?
C5 H2 0.943(18) . ?
C6 C7 1.4014(17) . ?
C6 H3 0.97(2) . ?
C7 H4 0.987(18) . ?
C8 H5 0.965(19) . ?
C8 H6 0.941(19) . ?
C8 H7 0.99(2) . ?
C9 H8 0.97(2) . ?
C9 H9 0.96(2) . ?
C9 H10 0.956(19) . ?
C10 C14 1.4240(15) . ?
C10 C11 1.4370(15) . ?
C11 C12 1.4219(16) . ?
C11 H11 0.925(19) . ?
C12 C13 1.3929(18) . ?
C12 H12 0.988(18) . ?
C13 C14 1.4157(16) . ?
C13 H13 0.99(2) . ?
C14 H14 0.958(18) . ?
C15 H15 0.93(2) . ?
C15 H16 0.96(2) . ?
C15 H17 0.96(2) . ?
C16 H18 0.98(2) . ?
C16 H19 0.97(2) . ?
C16 H20 0.973(19) . ?
C17 C19 1.5214(15) . ?
C17 C24 1.5378(16) . ?
C17 C25 1.5407(16) . ?
C17 C18 1.5983(15) . ?
C18 C26 1.5254(14) . ?
C18 C31 1.5357(15) . ?
C18 C32 1.5411(16) . ?
C19 C23 1.4208(15) . ?
C19 C20 1.4391(14) . ?
C20 C21 1.4159(18) . ?
C20 H21 0.970(18) . ?
C21 C22 1.3909(19) . ?
C21 H22 0.98(2) . ?
C22 C23 1.4140(17) . ?
C22 H23 0.981(19) . ?
C23 H24 0.973(17) . ?
C24 H25 0.96(2) . ?
C24 H26 0.92(2) . ?
C24 H27 0.95(2) . ?
C25 H28 0.936(19) . ?
C25 H29 0.97(2) . ?
C25 H30 0.98(2) . ?
C26 C30 1.4123(15) . ?
C26 C27 1.4505(15) . ?
C27 C28 1.4120(15) . ?
C27 H31 0.926(18) . ?
C28 C29 1.3922(18) . ?
C28 H32 0.97(2) . ?
C29 C30 1.4009(17) . ?
C29 H33 0.99(2) . ?
C30 H34 0.94(2) . ?
C31 H35 0.96(2) . ?
C31 H36 0.96(2) . ?
C31 H37 0.92(2) . ?
C32 H38 0.957(18) . ?
C32 H39 0.94(2) . ?
C32 H40 0.943(19) . ?

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
C10 Al1 C3 81.46(4) . . ?
C10 Al1 C11 38.07(4) . . ?
C3 Al1 C11 103.95(4) . . ?
C10 Al1 C4 93.29(4) . . ?
C3 Al1 C4 38.12(4) . . ?
C11 Al1 C4 92.35(4) . . ?
C10 Al1 C14 36.00(4) . . ?
C3 Al1 C14 101.36(4) . . ?
C11 Al1 C14 59.52(4) . . ?
C4 Al1 C14 126.57(4) . . ?
C10 Al1 C12 59.11(4) . . ?
C3 Al1 C12 137.61(4) . . ?
C11 Al1 C12 34.70(4) . . ?
C4 Al1 C12 123.38(4) . . ?
C14 Al1 C12 55.84(4) . . ?
C10 Al1 Al2 152.63(3) . . ?
C3 Al1 Al2 122.03(3) . . ?
C11 Al1 Al2 131.59(3) . . ?
C4 Al1 Al2 113.83(3) . . ?
C14 Al1 Al2 118.70(3) . . ?
C12 Al1 Al2 100.19(3) . . ?
C19 Al2 C20 38.25(4) . . ?
C19 Al2 C27 95.17(4) . . ?
C20 Al2 C27 96.77(5) . . ?
C19 Al2 C26 81.30(4) . . ?
C20 Al2 C26 106.01(4) . . ?
C27 Al2 C26 38.26(4) . . ?
C19 Al2 C23 34.96(4) . . ?
C20 Al2 C23 58.30(4) . . ?
C27 Al2 C23 126.58(4) . . ?
C26 Al2 C23 99.36(4) . . ?
C19 Al2 Al1 140.41(3) . . ?
C20 Al2 Al1 132.35(4) . . ?
C27 Al2 Al1 123.05(3) . . ?
C26 Al2 Al1 121.36(3) . . ?
C23 Al2 Al1 105.74(3) . . ?
C3 C1 C8 108.60(9) . . ?
C3 C1 C9 107.64(9) . . ?
C8 C1 C9 106.83(10) . . ?
C3 C1 C2 111.89(8) . . ?
C8 C1 C2 110.78(9) . . ?
C9 C1 C2 110.91(9) . . ?
C10 C2 C15 109.58(9) . . ?
C10 C2 C16 108.00(9) . . ?
C15 C2 C16 105.39(9) . . ?
C10 C2 C1 110.71(8) . . ?
C15 C2 C1 111.90(9) . . ?
C16 C2 C1 111.06(9) . . ?
C7 C3 C4 105.35(10) . . ?
C7 C3 C1 125.44(10) . . ?
C4 C3 C1 127.74(10) . . ?
C7 C3 Al1 95.47(7) . . ?
C4 C3 Al1 72.88(6) . . ?
C1 C3 Al1 109.97(7) . . ?
C5 C4 C3 108.08(10) . . ?
C5 C4 Al1 97.72(7) . . ?
C3 C4 Al1 68.99(6) . . ?
C5 C4 H1 125.7(12) . . ?
C3 C4 H1 125.9(11) . . ?
Al1 C4 H1 106.4(11) . . ?
C6 C5 C4 108.80(10) . . ?
C6 C5 H2 126.2(11) . . ?
C4 C5 H2 125.0(11) . . ?
C5 C6 C7 108.19(11) . . ?
C5 C6 H3 127.3(13) . . ?
C7 C6 H3 124.3(13) . . ?
C6 C7 C3 109.59(10) . . ?
C6 C7 H4 126.7(10) . . ?
C3 C7 H4 123.7(10) . . ?
C1 C8 H5 109.3(11) . . ?
C1 C8 H6 109.6(12) . . ?
H5 C8 H6 108.8(16) . . ?
C1 C8 H7 110.4(12) . . ?
H5 C8 H7 108.8(16) . . ?
H6 C8 H7 110.0(16) . . ?
C1 C9 H8 111.0(12) . . ?
C1 C9 H9 107.0(13) . . ?
H8 C9 H9 110.7(18) . . ?
C1 C9 H10 111.8(11) . . ?
H8 C9 H10 109.1(16) . . ?
H9 C9 H10 107.1(17) . . ?
C14 C10 C11 106.16(9) . . ?
C14 C10 C2 127.07(10) . . ?
C11 C10 C2 126.76(10) . . ?
C14 C10 Al1 79.42(6) . . ?
C11 C10 Al1 72.07(6) . . ?
C2 C10 Al1 113.52(7) . . ?
C12 C11 C10 108.16(10) . . ?
C12 C11 Al1 82.71(7) . . ?
C10 C11 Al1 69.86(6) . . ?
C12 C11 H11 125.9(11) . . ?
C10 C11 H11 125.9(11) . . ?
Al1 C11 H11 116.6(11) . . ?
C13 C12 C11 108.41(10) . . ?
C13 C12 Al1 78.01(6) . . ?
C11 C12 Al1 62.59(6) . . ?
C13 C12 H12 125.4(11) . . ?
C11 C12 H12 126.0(11) . . ?
Al1 C12 H12 121.2(11) . . ?
C12 C13 C14 108.33(10) . . ?
C12 C13 H13 123.8(12) . . ?
C14 C13 H13 127.6(12) . . ?
C13 C14 C10 108.89(10) . . ?
C13 C14 Al1 81.21(7) . . ?
C10 C14 Al1 64.58(6) . . ?
C13 C14 H14 123.6(11) . . ?
C10 C14 H14 127.4(11) . . ?
Al1 C14 H14 122.9(10) . . ?
C2 C15 H15 113.6(12) . . ?
C2 C15 H16 108.1(12) . . ?
H15 C15 H16 103.9(17) . . ?
C2 C15 H17 111.4(12) . . ?
H15 C15 H17 107.1(17) . . ?
H16 C15 H17 112.5(16) . . ?
C2 C16 H18 110.9(12) . . ?
C2 C16 H19 111.7(11) . . ?
H18 C16 H19 108.0(16) . . ?
C2 C16 H20 112.1(11) . . ?
H18 C16 H20 108.8(16) . . ?
H19 C16 H20 105.2(16) . . ?
C19 C17 C24 109.28(9) . . ?
C19 C17 C25 107.89(9) . . ?
C24 C17 C25 105.84(10) . . ?
C19 C17 C18 110.90(8) . . ?
C24 C17 C18 112.20(9) . . ?
C25 C17 C18 110.53(9) . . ?
C26 C18 C31 108.72(9) . . ?
C26 C18 C32 107.35(9) . . ?
C31 C18 C32 106.79(9) . . ?
C26 C18 C17 111.85(8) . . ?
C31 C18 C17 110.65(9) . . ?
C32 C18 C17 111.28(9) . . ?
C23 C19 C20 105.92(10) . . ?
C23 C19 C17 127.98(9) . . ?
C20 C19 C17 126.06(10) . . ?
C23 C19 Al2 83.01(6) . . ?
C20 C19 Al2 71.36(6) . . ?
C17 C19 Al2 113.09(7) . . ?
C21 C20 C19 108.29(10) . . ?
C21 C20 Al2 86.95(7) . . ?
C19 C20 Al2 70.39(6) . . ?
C21 C20 H21 125.2(10) . . ?
C19 C20 H21 126.1(10) . . ?
Al2 C20 H21 114.9(11) . . ?
C22 C21 C20 108.39(10) . . ?
C22 C21 H22 127.3(12) . . ?
C20 C21 H22 124.3(12) . . ?
C21 C22 C23 108.35(11) . . ?
C21 C22 H23 128.7(11) . . ?
C23 C22 H23 122.8(11) . . ?
C22 C23 C19 108.97(10) . . ?
C22 C23 Al2 83.14(7) . . ?
C19 C23 Al2 62.02(5) . . ?
C22 C23 H24 122.0(10) . . ?
C19 C23 H24 129.0(10) . . ?
Al2 C23 H24 123.3(10) . . ?
C17 C24 H25 114.4(12) . . ?
C17 C24 H26 107.8(12) . . ?
H25 C24 H26 110.9(16) . . ?
C17 C24 H27 110.8(13) . . ?
H25 C24 H27 105.7(18) . . ?
H26 C24 H27 106.8(17) . . ?
C17 C25 H28 112.4(11) . . ?
C17 C25 H29 105.2(12) . . ?
H28 C25 H29 110.8(16) . . ?
C17 C25 H30 111.1(12) . . ?
H28 C25 H30 109.4(16) . . ?
H29 C25 H30 107.7(17) . . ?
C30 C26 C27 105.41(9) . . ?
C30 C26 C18 126.66(9) . . ?
C27 C26 C18 127.27(9) . . ?
C30 C26 Al2 92.81(7) . . ?
C27 C26 Al2 70.31(6) . . ?
C18 C26 Al2 110.64(7) . . ?
C28 C27 C26 108.00(10) . . ?
C28 C27 Al2 94.13(7) . . ?
C26 C27 Al2 71.43(6) . . ?
C28 C27 H31 128.6(11) . . ?
C26 C27 H31 122.6(11) . . ?
Al2 C27 H31 108.8(11) . . ?
C29 C28 C27 108.50(10) . . ?
C29 C28 H32 124.1(13) . . ?
C27 C28 H32 127.2(13) . . ?
C28 C29 C30 108.19(10) . . ?
C28 C29 H33 127.2(12) . . ?
C30 C29 H33 124.6(12) . . ?
C29 C30 C26 109.89(10) . . ?
C29 C30 H34 125.8(13) . . ?
C26 C30 H34 124.3(13) . . ?
C18 C31 H35 113.7(11) . . ?
C18 C31 H36 110.6(12) . . ?
H35 C31 H36 108.9(16) . . ?
C18 C31 H37 111.2(13) . . ?
H35 C31 H37 105.1(17) . . ?
H36 C31 H37 107.0(17) . . ?
C18 C32 H38 108.7(11) . . ?
C18 C32 H39 112.2(12) . . ?
H38 C32 H39 108.0(16) . . ?
C18 C32 H40 109.9(13) . . ?
H38 C32 H40 108.5(16) . . ?
H39 C32 H40 109.5(17) . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.039


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh4168
_database_code_depnum_ccdc_archive 'CCDC 1936580'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 Al2 N2'
_chemical_formula_weight         644.86

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

_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                   11.2373(4)
_cell_length_b                   13.3899(4)
_cell_length_c                   14.1649(5)
_cell_angle_alpha                63.7160(13)
_cell_angle_beta                 70.0821(13)
_cell_angle_gamma                80.4239(13)
_cell_volume                     1796.37(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      47.47

_exptl_crystal_description       pillar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(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            227103
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         47.880
_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             34087
_reflns_number_gt                23742
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0608P)²+0.2147P] 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         34087
_refine_ls_number_parameters     546
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33452(2) 0.40934(2) 0.04013(2) 0.01356(3) Uani 1 1 d . . . . .
C1 C 0.33372(5) 0.20079(4) 0.02990(4) 0.01562(7) Uani 1 1 d . . . . .
C2 C 0.45787(5) 0.16424(5) 0.00966(5) 0.02165(9) Uani 1 1 d . . . . .
H2 H 0.4901(10) 0.0875(9) 0.0491(9) 0.026 Uiso 1 1 d . U . . .
C3 C 0.53754(6) 0.25286(6) -0.08014(6) 0.02415(10) Uani 1 1 d . . . . .
H3 H 0.6311(11) 0.2464(9) -0.1087(9) 0.029 Uiso 1 1 d . U . . .
C4 C 0.46399(6) 0.34487(5) -0.11669(5) 0.02167(9) Uani 1 1 d . . . . .
H4 H 0.4917(10) 0.4169(9) -0.1768(9) 0.026 Uiso 1 1 d . U . . .
C5 C 0.33263(5) 0.32088(4) -0.04420(4) 0.01671(7) Uani 1 1 d . . . . .
H5 H 0.2629(10) 0.3510(8) -0.0780(8) 0.020 Uiso 1 1 d . U . . .
C6 C 0.21725(5) 0.12824(4) 0.10317(4) 0.01658(7) Uani 1 1 d . . . . .
C7 C 0.25631(7) 0.00542(5) 0.12747(6) 0.02590(11) Uani 1 1 d . . . . .
H7A H 0.288981 -0.003484 0.058005 0.039 Uiso 1 1 calc R U . . .
H7B H 0.182522 -0.041850 0.175685 0.039 Uiso 1 1 calc R U . . .
H7C H 0.322245 -0.016487 0.164173 0.039 Uiso 1 1 calc R U . . .
C8 C 0.12378(6) 0.15822(5) 0.03562(5) 0.02069(9) Uani 1 1 d . . . . .
H8A H 0.090581 0.234171 0.022196 0.031 Uiso 1 1 calc R U . . .
H8B H 0.053652 0.105918 0.076946 0.031 Uiso 1 1 calc R U . . .
H8C H 0.167790 0.153603 -0.035156 0.031 Uiso 1 1 calc R U . . .
C9 C 0.15268(5) 0.14265(4) 0.21573(4) 0.01705(7) Uani 1 1 d . . . . .
C10 C 0.01983(6) 0.09137(6) 0.27557(5) 0.02445(10) Uani 1 1 d . . . . .
H10A H -0.037317 0.134183 0.231743 0.037 Uiso 1 1 calc R U . . .
H10B H -0.012794 0.093406 0.348291 0.037 Uiso 1 1 calc R U . . .
H10C H 0.025255 0.013976 0.284671 0.037 Uiso 1 1 calc R U . . .
C11 C 0.23365(7) 0.08343(6) 0.29420(5) 0.02472(10) Uani 1 1 d . . . . .
H11A H 0.321696 0.106821 0.254904 0.037 Uiso 1 1 calc R U . . .
H11B H 0.229466 0.002630 0.320213 0.037 Uiso 1 1 calc R U . . .
H11C H 0.201424 0.103043 0.357518 0.037 Uiso 1 1 calc R U . . .
C12 C 0.13934(5) 0.26496(4) 0.19264(4) 0.01552(7) Uani 1 1 d . . . . .
C13 C 0.21490(5) 0.32332(5) 0.21270(4) 0.01792(8) Uani 1 1 d . . . . .
H13 H 0.2748(10) 0.2923(9) 0.2542(9) 0.022 Uiso 1 1 d . U . . .
C14 C 0.18338(5) 0.44064(5) 0.16459(5) 0.02014(9) Uani 1 1 d . . . . .
H14 H 0.2123(10) 0.4974(9) 0.1768(9) 0.024 Uiso 1 1 d . U . . .
C15 C 0.08565(5) 0.45065(5) 0.11850(5) 0.02055(9) Uani 1 1 d . . . . .
H15 H 0.0450(10) 0.5205(9) 0.0799(9) 0.025 Uiso 1 1 d . U . . .
C16 C 0.05867(5) 0.34420(5) 0.13700(5) 0.01832(8) Uani 1 1 d . . . . .
H16 H -0.0026(10) 0.3315(8) 0.1103(9) 0.022 Uiso 1 1 d . U . . .
N1 N 0.39142(4) 0.56630(3) -0.06508(3) 0.01351(6) Uani 1 1 d . . . . .
C17 C 0.49620(4) 0.55852(4) -0.04271(4) 0.01358(6) Uani 1 1 d . . . . .
C18 C 0.34521(5) 0.66827(4) -0.14356(4) 0.01561(7) Uani 1 1 d . . . . .
C19 C 0.28486(6) 0.63053(6) -0.20377(6) 0.02479(11) Uani 1 1 d . . . . .
H19A H 0.246325 0.694985 -0.252490 0.037 Uiso 1 1 calc R U . . .
H19B H 0.219603 0.575825 -0.149640 0.037 Uiso 1 1 calc R U . . .
H19C H 0.349921 0.596565 -0.247806 0.037 Uiso 1 1 calc R U . . .
C20 C 0.45187(6) 0.74851(5) -0.22566(5) 0.02407(10) Uani 1 1 d . . . . .
H20A H 0.516752 0.711212 -0.266331 0.036 Uiso 1 1 calc R U . . .
H20B H 0.489408 0.772162 -0.185872 0.036 Uiso 1 1 calc R U . . .
H20C H 0.418134 0.813828 -0.277646 0.036 Uiso 1 1 calc R U . . .
C21 C 0.24602(5) 0.72301(5) -0.07502(5) 0.02009(9) Uani 1 1 d . . . . .
H21A H 0.206769 0.787002 -0.123538 0.030 Uiso 1 1 calc R U . . .
H21B H 0.286860 0.748194 -0.038462 0.030 Uiso 1 1 calc R U . . .
H21C H 0.180944 0.668878 -0.019166 0.030 Uiso 1 1 calc R U . . .
Al2A Al 0.17273(2) 0.41842(2) 0.53480(2) 0.01343(3) Uani 0.9537(7) 1 d . U P A
1
N2A N 0.10410(4) 0.57629(4) 0.50005(4) 0.01355(6) Uani 0.9537(7) 1 d D U P A 1
C39A C -0.00041(4) 0.56031(4) 0.48935(4) 0.01360(7) Uani 0.9537(7) 1 d . U P A
1
Al2B Al 0.1049(3) 0.3580(3) 0.5891(3) 0.0149(7) Uani 0.0463(7) 1 d . U P A 2
N2B N 0.0401(9) 0.6258(9) 0.4739(8) 0.0161(11) Uani 0.0463(7) 1 d D U P A 2
C39B C 0.0468(10) 0.5207(10) 0.5146(9) 0.0166(12) Uani 0.0463(7) 1 d . U P A 2
C22 C 0.18691(5) 0.22055(4) 0.72475(4) 0.01472(7) Uani 1 1 d . . . . .
C23 C 0.06407(5) 0.18578(5) 0.77909(5) 0.02197(9) Uani 1 1 d . . . . .
H23 H 0.0340(10) 0.1059(9) 0.8102(9) 0.026 Uiso 1 1 d . U . . .
C24 C -0.01725(6) 0.27753(6) 0.79009(5) 0.02521(11) Uani 1 1 d . . . . .
H24 H -0.1082(11) 0.2737(9) 0.8247(9) 0.030 Uiso 1 1 d . U . . .
C25 C 0.05423(6) 0.36963(5) 0.74362(5) 0.02242(10) Uani 1 1 d . . . . .
H25 H 0.0248(11) 0.4420(9) 0.7395(9) 0.027 Uiso 1 1 d . U . . .
C26A C 0.18499(5) 0.34255(5) 0.69074(5) 0.01601(8) Uani 0.9537(7) 1 d . U P A 1
H26A H 0.2554(10) 0.3772(9) 0.6921(9) 0.019 Uiso 0.9537(7) 1 d . U P A 1
C26B C 0.1840(13) 0.3217(12) 0.7308(13) 0.0202(16) Uiso 0.0463(7) 1 d . U P A 2
H26B H 0.254688 0.354973 0.727291 0.024 Uiso 0.0463(7) 1 calc R U P A 2
C27 C 0.30516(5) 0.14621(4) 0.71486(4) 0.01568(7) Uani 1 1 d . . . . .
C28 C 0.27038(7) 0.02536(5) 0.79786(6) 0.02495(11) Uani 1 1 d . . . . .
H28A H 0.204865 0.000669 0.782048 0.037 Uiso 1 1 calc R U . . .
H28B H 0.238421 0.021364 0.873008 0.037 Uiso 1 1 calc R U . . .
H28C H 0.345689 -0.022936 0.791401 0.037 Uiso 1 1 calc R U . . .
C29 C 0.39937(5) 0.18125(5) 0.75197(5) 0.02069(9) Uani 1 1 d . . . . .
H29A H 0.471218 0.128477 0.755981 0.031 Uiso 1 1 calc R U . . .
H29B H 0.356893 0.181413 0.824893 0.031 Uiso 1 1 calc R U . . .
H29C H 0.429832 0.256131 0.698621 0.031 Uiso 1 1 calc R U . . .
C30 C 0.36693(5) 0.15225(4) 0.59313(4) 0.01636(7) Uani 1 1 d . . . . .
C31 C 0.50196(6) 0.10120(5) 0.57679(6) 0.02316(10) Uani 1 1 d . . . . .
H31A H 0.533150 0.098147 0.504520 0.035 Uiso 1 1 calc R U . . .
H31B H 0.500520 0.025709 0.635025 0.035 Uiso 1 1 calc R U . . .
H31C H 0.557993 0.147317 0.580449 0.035 Uiso 1 1 calc R U . . .
C32 C 0.28757(6) 0.08671(5) 0.57093(6) 0.02269(10) Uani 1 1 d . . . . .
H32A H 0.317066 0.102089 0.492318 0.034 Uiso 1 1 calc R U . . .
H32B H 0.198351 0.109449 0.591359 0.034 Uiso 1 1 calc R U . . .
H32C H 0.296672 0.006799 0.614950 0.034 Uiso 1 1 calc R U . . .
C33 C 0.37437(5) 0.27238(4) 0.50886(4) 0.01552(7) Uani 1 1 d . . . . .
C34A C 0.29458(6) 0.32499(5) 0.44157(5) 0.01746(8) Uani 0.9537(7) 1 d . U P A 1
H34 H 0.2372(10) 0.2902(9) 0.4293(9) 0.021 Uiso 0.9537(7) 1 d . U P A 1
C34B C 0.2588(15) 0.3268(12) 0.4718(13) 0.0220(17) Uiso 0.0463(7) 1 d . U P A 2
H34B H 0.176177 0.299936 0.493845 0.026 Uiso 0.0463(7) 1 calc R U P A 2
C35 C 0.32102(5) 0.44261(5) 0.38459(5) 0.02087(9) Uani 1 1 d . . . . .
H35 H 0.2887(10) 0.4969(9) 0.3248(9) 0.025 Uiso 1 1 d . U . . .
C36 C 0.42131(6) 0.45807(5) 0.41583(5) 0.02175(9) Uani 1 1 d . . . . .
H37 H 0.4613(10) 0.5298(9) 0.3887(9) 0.026 Uiso 1 1 d . U . . .
C38 C 0.45381(5) 0.35475(5) 0.48975(5) 0.01902(8) Uani 1 1 d . . . . .
H38 H 0.5173(10) 0.3447(9) 0.5220(9) 0.023 Uiso 1 1 d . U . . .
C40A C 0.14249(6) 0.68442(6) 0.48421(7) 0.01539(10) Uani 0.9537(7) 1 d D U P A
1
C41A C 0.19553(7) 0.66058(7) 0.57797(6) 0.02403(12) Uani 0.9537(7) 1 d D U P A
1
H41A H 0.261606 0.602423 0.580264 0.036 Uiso 0.9537(7) 1 calc R U P A 1
H41B H 0.127420 0.635336 0.648270 0.036 Uiso 0.9537(7) 1 calc R U P A 1
H41C H 0.231685 0.728644 0.565671 0.036 Uiso 0.9537(7) 1 calc R U P A 1
C42A C 0.24491(6) 0.72957(9) 0.37238(8) 0.02115(14) Uani 0.9537(7) 1 d D U P A
1
H42A H 0.208656 0.744272 0.313474 0.032 Uiso 0.9537(7) 1 calc R U P A 1
H42B H 0.314133 0.674497 0.371172 0.032 Uiso 0.9537(7) 1 calc R U P A 1
H42C H 0.277558 0.798866 0.360851 0.032 Uiso 0.9537(7) 1 calc R U P A 1
C43A C 0.03181(6) 0.76715(6) 0.48577(7) 0.02450(12) Uani 0.9537(7) 1 d D U P A
1
H43A H 0.061074 0.837419 0.475184 0.037 Uiso 0.9537(7) 1 calc R U P A 1
H43B H -0.034191 0.736607 0.556968 0.037 Uiso 0.9537(7) 1 calc R U P A 1
H43C H -0.002691 0.780654 0.426160 0.037 Uiso 0.9537(7) 1 calc R U P A 1
C40B C 0.1208(12) 0.6975(12) 0.4815(16) 0.0188(17) Uani 0.0463(7) 1 d D U P A 2
C41B C 0.1886(16) 0.6335(13) 0.5687(14) 0.025(2) Uani 0.0463(7) 1 d . U P A 2
H41D H 0.233147 0.568435 0.557223 0.038 Uiso 0.0463(7) 1 calc R U P A 2
H41E H 0.126551 0.608878 0.642371 0.038 Uiso 0.0463(7) 1 calc R U P A 2
H41F H 0.249816 0.682071 0.562504 0.038 Uiso 0.0463(7) 1 calc R U P A 2
C42B C 0.2235(19) 0.735(2) 0.3701(17) 0.02115(14) Uani 0.0463(7) 1 d D U P A 2
H42D H 0.213871 0.697533 0.327812 0.032 Uiso 0.0463(7) 1 calc R U P A 2
H42E H 0.306957 0.717114 0.381784 0.032 Uiso 0.0463(7) 1 calc R U P A 2
H42F H 0.215676 0.816183 0.329085 0.032 Uiso 0.0463(7) 1 calc R U P A 2
C43B C 0.0407(12) 0.7946(11) 0.4988(13) 0.0229(19) Uani 0.0463(7) 1 d D U P A 2
H43D H 0.008273 0.838238 0.435782 0.034 Uiso 0.0463(7) 1 calc R U P A 2
H43E H 0.092620 0.841993 0.505162 0.034 Uiso 0.0463(7) 1 calc R U P A 2
H43F H -0.030368 0.766255 0.566616 0.034 Uiso 0.0463(7) 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
Al1 N1 2.0176(5) . ?
Al1 C5 2.0270(5) . ?
Al1 C17 2.0345(5) 2_665 ?
Al1 C14 2.1322(6) . ?
Al1 C13 2.2117(6) . ?
Al1 C17 2.5192(5) . ?
C1 C2 1.3757(8) . ?
C1 C5 1.4815(7) . ?
C1 C6 1.5293(7) . ?
C2 C3 1.4381(9) . ?
C2 H2 1.003(11) . ?
C3 C4 1.3626(10) . ?
C3 H3 0.994(11) . ?
C4 C5 1.4729(8) . ?
C4 H4 0.972(11) . ?
C5 H5 0.992(10) . ?
C6 C7 1.5418(8) . ?
C6 C8 1.5441(8) . ?
C6 C9 1.5948(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.5128(8) . ?
C9 C11 1.5363(8) . ?
C9 C10 1.5433(8) . ?
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 1.4122(7) . ?
C12 C16 1.4124(8) . ?
C13 C14 1.4453(9) . ?
C13 H13 0.966(10) . ?
C14 C15 1.4186(9) . ?
C14 H14 0.974(11) . ?
C15 C16 1.3968(8) . ?
C15 H15 0.979(11) . ?
C16 H16 0.958(10) . ?
N1 C17 1.2968(6) . ?
N1 C18 1.4775(6) . ?
C17 C17 1.5079(9) 2_665 ?
C18 C20 1.5216(8) . ?
C18 C19 1.5272(8) . ?
C18 C21 1.5308(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Al2A N2A 2.0248(5) . ?
Al2A C26A 2.0257(6) . ?
Al2A C39A 2.0320(5) 2_566 ?
Al2A C35 2.1359(6) . ?
Al2A C34A 2.2012(6) . ?
Al2A C39A 2.5198(5) . ?
N2A C39A 1.2967(6) . ?
N2A C40A 1.4789(8) . ?
C39A C39A 1.5050(10) 2_566 ?
Al2B N2B 2.050(9) 2_566 ?
Al2B C39B 2.061(12) . ?
Al2B C34B 2.084(17) . ?
Al2B C25 2.135(4) . ?
Al2B C26B 2.294(16) . ?
Al2B C22 2.332(4) . ?
Al2B C24 2.502(4) . ?
N2B C39B 1.262(16) . ?
N2B C40B 1.485(9) . ?
C39B C39B 1.51(2) 2_566 ?
C22 C23 1.3738(8) . ?
C22 C26B 1.389(13) . ?
C22 C26A 1.4831(7) . ?
C22 C27 1.5272(7) . ?
C23 C24 1.4379(9) . ?
C23 H23 1.027(11) . ?
C24 C25 1.3600(10) . ?
C24 H24 0.970(12) . ?
C25 C26A 1.4714(8) . ?
C25 C26B 1.478(14) . ?
C25 H25 0.953(11) . ?
C26A H26A 0.990(10) . ?
C26B H26B 0.9500 . ?
C27 C28 1.5381(8) . ?
C27 C29 1.5428(7) . ?
C27 C30 1.5941(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.5151(8) . ?
C30 C32 1.5363(8) . ?
C30 C31 1.5423(7) . ?
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 C38 1.4090(8) . ?
C33 C34A 1.4094(7) . ?
C33 C34B 1.518(15) . ?
C34A C35 1.4445(9) . ?
C34A H34 0.954(11) . ?
C34B C35 1.580(15) . ?
C34B H34B 0.9500 . ?
C35 C36 1.4167(9) . ?
C35 H35 0.977(11) . ?
C36 C38 1.3976(8) . ?
C36 H37 0.985(11) . ?
C38 H38 0.934(10) . ?
C40A C43A 1.5228(9) . ?
C40A C41A 1.5236(10) . ?
C40A C42A 1.5299(9) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C40B C43B 1.518(8) . ?
C40B C42B 1.524(8) . ?
C40B C41B 1.53(3) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 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
N1 Al1 C5 110.55(2) . . ?
N1 Al1 C17 67.522(18) . 2_665 ?
C5 Al1 C17 118.88(2) . 2_665 ?
N1 Al1 C14 100.32(2) . . ?
C5 Al1 C14 128.68(2) . . ?
C17 Al1 C14 110.38(2) 2_665 . ?
N1 Al1 C13 137.03(2) . . ?
C5 Al1 C13 108.22(2) . . ?
C17 Al1 C13 108.25(2) 2_665 . ?
C14 Al1 C13 38.81(2) . . ?
N1 Al1 C17 30.759(15) . . ?
C5 Al1 C17 119.83(2) . . ?
C17 Al1 C17 36.76(2) 2_665 . ?
C14 Al1 C17 107.81(2) . . ?
C13 Al1 C17 130.179(19) . . ?
C2 C1 C5 107.22(5) . . ?
C2 C1 C6 126.37(5) . . ?
C5 C1 C6 125.93(4) . . ?
C1 C2 C3 109.75(5) . . ?
C1 C2 H2 126.5(6) . . ?
C3 C2 H2 123.8(6) . . ?
C4 C3 C2 108.91(5) . . ?
C4 C3 H3 126.8(7) . . ?
C2 C3 H3 124.3(7) . . ?
C3 C4 C5 108.57(5) . . ?
C3 C4 H4 127.3(6) . . ?
C5 C4 H4 124.0(6) . . ?
C4 C5 C1 105.04(5) . . ?
C4 C5 Al1 95.73(3) . . ?
C1 C5 Al1 108.27(3) . . ?
C4 C5 H5 118.5(6) . . ?
C1 C5 H5 118.6(6) . . ?
Al1 C5 H5 108.1(6) . . ?
C1 C6 C7 108.94(5) . . ?
C1 C6 C8 107.89(4) . . ?
C7 C6 C8 105.65(5) . . ?
C1 C6 C9 112.35(4) . . ?
C7 C6 C9 110.29(5) . . ?
C8 C6 C9 111.45(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C11 109.30(5) . . ?
C12 C9 C10 108.23(5) . . ?
C11 C9 C10 107.60(5) . . ?
C12 C9 C6 110.08(4) . . ?
C11 C9 C6 110.01(5) . . ?
C10 C9 C6 111.55(4) . . ?
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 C16 107.13(5) . . ?
C13 C12 C9 125.98(5) . . ?
C16 C12 C9 126.60(5) . . ?
C12 C13 C14 108.26(5) . . ?
C12 C13 Al1 97.47(3) . . ?
C14 C13 Al1 67.62(3) . . ?
C12 C13 H13 127.4(6) . . ?
C14 C13 H13 124.2(6) . . ?
Al1 C13 H13 104.0(6) . . ?
C15 C14 C13 106.69(5) . . ?
C15 C14 Al1 96.79(4) . . ?
C13 C14 Al1 73.57(3) . . ?
C15 C14 H14 127.7(6) . . ?
C13 C14 H14 124.4(6) . . ?
Al1 C14 H14 106.8(6) . . ?
C16 C15 C14 108.28(5) . . ?
C16 C15 H15 126.2(6) . . ?
C14 C15 H15 125.6(6) . . ?
C15 C16 C12 109.60(5) . . ?
C15 C16 H16 122.5(6) . . ?
C12 C16 H16 127.8(6) . . ?
C17 N1 C18 124.62(4) . . ?
C17 N1 Al1 96.52(3) . . ?
C18 N1 Al1 138.83(3) . . ?
N1 C17 C17 106.57(5) . 2_665 ?
N1 C17 Al1 164.04(4) . 2_665 ?
C17 C17 Al1 89.38(4) 2_665 2_665 ?
N1 C17 Al1 52.72(3) . . ?
C17 C17 Al1 53.85(3) 2_665 . ?
Al1 C17 Al1 143.24(2) 2_665 . ?
N1 C18 C20 111.85(4) . . ?
N1 C18 C19 106.49(4) . . ?
C20 C18 C19 110.43(5) . . ?
N1 C18 C21 106.97(4) . . ?
C20 C18 C21 110.30(5) . . ?
C19 C18 C21 110.69(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2A Al2A C26A 111.10(2) . . ?
N2A Al2A C39A 67.441(19) . 2_566 ?
C26A Al2A C39A 119.37(2) . 2_566 ?
N2A Al2A C35 100.55(2) . . ?
C26A Al2A C35 127.69(2) . . ?
C39A Al2A C35 110.79(2) 2_566 . ?
N2A Al2A C34A 136.90(2) . . ?
C26A Al2A C34A 108.01(2) . . ?
C39A Al2A C34A 107.61(2) 2_566 . ?
C35 Al2A C34A 38.87(2) . . ?
N2A Al2A C39A 30.769(16) . . ?
C26A Al2A C39A 120.55(2) . . ?
C39A Al2A C39A 36.67(2) 2_566 . ?
C35 Al2A C39A 108.11(2) . . ?
C34A Al2A C39A 129.56(2) . . ?
C39A N2A C40A 124.60(5) . . ?
C39A N2A Al2A 96.21(3) . . ?
C40A N2A Al2A 139.15(4) . . ?
N2A C39A C39A 106.76(5) . 2_566 ?
N2A C39A Al2A 163.65(4) . 2_566 ?
C39A C39A Al2A 89.58(4) 2_566 2_566 ?
N2A C39A Al2A 53.02(3) . . ?
C39A C39A Al2A 53.75(3) 2_566 . ?
Al2A C39A Al2A 143.33(2) 2_566 . ?
N2B Al2B C39B 66.4(4) 2_566 . ?
N2B Al2B C34B 101.4(5) 2_566 . ?
C39B Al2B C34B 107.3(5) . . ?
N2B Al2B C25 116.4(3) 2_566 . ?
C39B Al2B C25 90.9(3) . . ?
C34B Al2B C25 142.1(4) . . ?
N2B Al2B C26B 152.8(5) 2_566 . ?
C39B Al2B C26B 114.8(5) . . ?
C34B Al2B C26B 103.7(5) . . ?
C25 Al2B C26B 38.8(3) . . ?
N2B Al2B C22 137.4(3) 2_566 . ?
C39B Al2B C22 149.7(4) . . ?
C34B Al2B C22 87.8(4) . . ?
C25 Al2B C22 63.10(10) . . ?
C26B Al2B C22 34.9(3) . . ?
N2B Al2B C24 98.5(3) 2_566 . ?
C39B Al2B C24 109.6(3) . . ?
C34B Al2B C24 142.7(4) . . ?
C25 Al2B C24 32.91(6) . . ?
C26B Al2B C24 54.7(4) . . ?
C22 Al2B C24 56.74(9) . . ?
C39B N2B C40B 124.5(11) . . ?
N2B C39B C39B 108.4(12) . 2_566 ?
N2B C39B Al2B 162.8(9) . . ?
C39B C39B Al2B 88.6(10) 2_566 . ?
C23 C22 C26B 103.1(6) . . ?
C23 C22 C26A 107.06(5) . . ?
C23 C22 C27 126.54(5) . . ?
C26B C22 C27 123.8(6) . . ?
C26A C22 C27 125.91(4) . . ?
C23 C22 Al2B 85.16(10) . . ?
C26B C22 Al2B 71.0(7) . . ?
C27 C22 Al2B 130.67(10) . . ?
C22 C23 C24 109.88(6) . . ?
C22 C23 H23 125.8(6) . . ?
C24 C23 H23 124.3(6) . . ?
C25 C24 C23 108.79(5) . . ?
C25 C24 Al2B 58.55(9) . . ?
C23 C24 Al2B 77.60(9) . . ?
C25 C24 H24 126.1(7) . . ?
C23 C24 H24 125.1(7) . . ?
Al2B C24 H24 129.0(7) . . ?
C24 C25 C26A 108.69(5) . . ?
C24 C25 C26B 102.2(5) . . ?
C24 C25 Al2B 88.54(11) . . ?
C26B C25 Al2B 76.4(6) . . ?
C24 C25 H25 126.6(7) . . ?
C26A C25 H25 124.5(7) . . ?
C26B C25 H25 129.4(9) . . ?
Al2B C25 H25 113.5(7) . . ?
C25 C26A C22 104.95(5) . . ?
C25 C26A Al2A 95.53(4) . . ?
C22 C26A Al2A 107.63(4) . . ?
C25 C26A H26A 118.5(6) . . ?
C22 C26A H26A 119.8(6) . . ?
Al2A C26A H26A 107.3(6) . . ?
C22 C26B C25 109.6(9) . . ?
C22 C26B Al2B 74.0(6) . . ?
C25 C26B Al2B 64.8(6) . . ?
C22 C26B H26B 125.2 . . ?
C25 C26B H26B 125.2 . . ?
Al2B C26B H26B 127.5 . . ?
C22 C27 C28 109.05(5) . . ?
C22 C27 C29 107.82(4) . . ?
C28 C27 C29 105.87(5) . . ?
C22 C27 C30 112.40(4) . . ?
C28 C27 C30 109.94(4) . . ?
C29 C27 C30 111.52(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C32 109.27(4) . . ?
C33 C30 C31 108.13(5) . . ?
C32 C30 C31 107.38(4) . . ?
C33 C30 C27 110.12(4) . . ?
C32 C30 C27 110.24(5) . . ?
C31 C30 C27 111.63(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34A 107.06(5) . . ?
C38 C33 C30 126.83(5) . . ?
C34A C33 C30 125.90(5) . . ?
C38 C33 C34B 109.9(5) . . ?
C30 C33 C34B 118.8(6) . . ?
C33 C34A C35 108.49(5) . . ?
C33 C34A Al2A 97.94(4) . . ?
C35 C34A Al2A 68.12(3) . . ?
C33 C34A H34 127.3(6) . . ?
C35 C34A H34 124.1(6) . . ?
Al2A C34A H34 104.7(6) . . ?
C33 C34B C35 96.8(9) . . ?
C33 C34B Al2B 116.1(9) . . ?
C35 C34B Al2B 107.2(8) . . ?
C33 C34B H34B 131.6 . . ?
C35 C34B H34B 131.6 . . ?
Al2B C34B H34B 56.4 . . ?
C36 C35 C34A 106.43(5) . . ?
C36 C35 C34B 108.2(5) . . ?
C36 C35 Al2A 98.06(4) . . ?
C34A C35 Al2A 73.01(3) . . ?
C36 C35 H35 126.6(6) . . ?
C34A C35 H35 125.7(6) . . ?
C34B C35 H35 124.8(8) . . ?
Al2A C35 H35 106.4(6) . . ?
C38 C36 C35 108.36(5) . . ?
C38 C36 H37 126.5(6) . . ?
C35 C36 H37 125.1(6) . . ?
C36 C38 C33 109.57(5) . . ?
C36 C38 H38 123.6(6) . . ?
C33 C38 H38 126.8(6) . . ?
N2A C40A C43A 112.03(6) . . ?
N2A C40A C41A 106.78(6) . . ?
C43A C40A C41A 110.16(7) . . ?
N2A C40A C42A 106.73(7) . . ?
C43A C40A C42A 110.11(6) . . ?
C41A C40A C42A 110.95(6) . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40A C43A H43A 109.5 . . ?
C40A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C40A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N2B C40B C43B 108.6(11) . . ?
N2B C40B C42B 103.7(15) . . ?
C43B C40B C42B 111.9(16) . . ?
N2B C40B C41B 113.1(12) . . ?
C43B C40B C41B 112.9(13) . . ?
C42B C40B C41B 106.3(14) . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C40B C43B H43D 109.5 . . ?
C40B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C40B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.063


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
