# 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_2_a
_database_code_depnum_ccdc_archive 'CCDC 1898737'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council 
Spain
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Al N3'
_chemical_formula_sum            'C38 H54 Al N3'
_chemical_formula_weight         579.82

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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   32.0061(10)
_cell_length_b                   32.0061(10)
_cell_length_c                   13.9450(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14285.1(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7738
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      19.27

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             5056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9874
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            80463
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6454
_reflns_number_gt                4060
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²] 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         6454
_refine_ls_number_parameters     445
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.977
_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 0.11635(2) 0.11140(2) 0.03688(4) 0.03310(18) Uani 1 1 d . . . . .
N1 N 0.14175(5) 0.12147(5) -0.11063(11) 0.0310(4) Uani 1 1 d . . . . .
N2 N 0.15919(5) 0.15118(5) 0.05428(11) 0.0354(4) Uani 1 1 d . . . . .
N3 N 0.11531(5) 0.12305(5) 0.19293(11) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.17204(6) 0.14802(6) -0.11316(14) 0.0332(5) Uani 1 1 d . . . . .
C2 C 0.18345(6) 0.16643(6) -0.02040(15) 0.0373(5) Uani 1 1 d D . . . .
C6 C 0.16843(6) 0.16794(6) 0.14375(14) 0.0374(5) Uani 1 1 d D . . . .
C7 C 0.14199(6) 0.15083(6) 0.22021(14) 0.0363(5) Uani 1 1 d . . . . .
C8 C 0.12787(6) 0.10266(6) -0.19953(14) 0.0351(5) Uani 1 1 d . . . . .
C9 C 0.09837(7) 0.12372(7) -0.25678(15) 0.0405(5) Uani 1 1 d . . . . .
C10 C 0.08680(8) 0.10480(8) -0.34261(17) 0.0540(6) Uani 1 1 d . . . . .
H10 H 0.067092 0.118388 -0.382877 0.065 Uiso 1 1 calc R U . . .
C11 C 0.10304(9) 0.06714(8) -0.37068(18) 0.0620(7) Uani 1 1 d . . . . .
H11 H 0.094812 0.055075 -0.429989 0.074 Uiso 1 1 calc R U . . .
C12 C 0.13141(8) 0.04673(8) -0.31254(17) 0.0543(6) Uani 1 1 d . . . . .
H12 H 0.142041 0.020345 -0.331959 0.065 Uiso 1 1 calc R U . . .
C13 C 0.14472(7) 0.06388(7) -0.22654(15) 0.0397(5) Uani 1 1 d . . . . .
C14 C 0.08046(7) 0.16659(7) -0.23121(16) 0.0470(6) Uani 1 1 d . . . . .
H14 H 0.089952 0.173802 -0.164932 0.056 Uiso 1 1 calc R U . . .
C15 C 0.09670(9) 0.20019(8) -0.2993(2) 0.0702(8) Uani 1 1 d . . . . .
H15A H 0.087652 0.193846 -0.364801 0.105 Uiso 1 1 calc R U . . .
H15B H 0.127290 0.200855 -0.296725 0.105 Uiso 1 1 calc R U . . .
H15C H 0.085587 0.227457 -0.279969 0.105 Uiso 1 1 calc R U . . .
C16 C 0.03270(8) 0.16673(9) -0.2319(2) 0.0648(7) Uani 1 1 d . . . . .
H16A H 0.022647 0.161657 -0.297204 0.097 Uiso 1 1 calc R U . . .
H16B H 0.022518 0.193916 -0.209523 0.097 Uiso 1 1 calc R U . . .
H16C H 0.022324 0.144703 -0.189245 0.097 Uiso 1 1 calc R U . . .
C17 C 0.17847(7) 0.04181(7) -0.16938(16) 0.0443(6) Uani 1 1 d . . . . .
H17 H 0.179845 0.055087 -0.104550 0.053 Uiso 1 1 calc R U . . .
C18 C 0.22114(7) 0.04744(9) -0.21772(19) 0.0611(7) Uani 1 1 d . . . . .
H18A H 0.220216 0.035657 -0.282550 0.092 Uiso 1 1 calc R U . . .
H18B H 0.242599 0.033003 -0.180111 0.092 Uiso 1 1 calc R U . . .
H18C H 0.227870 0.077270 -0.221400 0.092 Uiso 1 1 calc R U . . .
C19 C 0.16999(9) -0.00503(7) -0.1555(2) 0.0626(7) Uani 1 1 d . . . . .
H19A H 0.142169 -0.008864 -0.127439 0.094 Uiso 1 1 calc R U . . .
H19B H 0.191087 -0.016881 -0.112407 0.094 Uiso 1 1 calc R U . . .
H19C H 0.171286 -0.019232 -0.217648 0.094 Uiso 1 1 calc R U . . .
C20 C 0.19546(7) 0.16082(7) -0.20197(15) 0.0452(6) Uani 1 1 d . . . . .
H20A H 0.184269 0.145726 -0.257450 0.068 Uiso 1 1 calc R U . . .
H20B H 0.225154 0.154132 -0.194264 0.068 Uiso 1 1 calc R U . . .
H20C H 0.192227 0.190954 -0.212055 0.068 Uiso 1 1 calc R U . . .
C3A C 0.20910(17) 0.20024(15) -0.0134(4) 0.0403(15) Uani 0.55 1 d D U P A 1
H3A H 0.223380 0.209445 -0.069214 0.048 Uiso 0.55 1 calc R U P A 1
C5A C 0.19383(18) 0.20139(18) 0.1580(5) 0.0429(17) Uani 0.55 1 d D U P A 1
H5A H 0.197795 0.211098 0.221697 0.052 Uiso 0.55 1 calc R U P A 1
C4A C 0.21583(14) 0.22364(16) 0.0787(3) 0.0484(10) Uani 0.55 1 d D U P A 1
H4A H 0.202097 0.251528 0.071311 0.058 Uiso 0.55 1 calc R U P A 1
C21A C 0.26268(14) 0.23174(17) 0.0984(4) 0.0586(13) Uani 0.55 1 d D U P A 1
H21A H 0.279605 0.207245 0.079162 0.070 Uiso 0.55 1 calc R U P A 1
H21B H 0.267367 0.237171 0.167463 0.070 Uiso 0.55 1 calc R U P A 1
C22A C 0.27499(19) 0.27092(18) 0.0374(5) 0.0626(15) Uani 0.55 1 d D U P A 1
H22A H 0.261769 0.297485 0.039106 0.075 Uiso 0.55 1 calc R U P A 1
C23A C 0.3062(3) 0.2606(4) -0.0151(8) 0.096(3) Uani 0.55 1 d D U P A 1
H23A H 0.317258 0.233116 -0.011624 0.116 Uiso 0.55 1 calc R U P A 1
H23B H 0.318219 0.280462 -0.057554 0.116 Uiso 0.55 1 calc R U P A 1
C3B C 0.21957(18) 0.1882(2) -0.0074(5) 0.0383(17) Uani 0.45 1 d D U P A 2
H3B H 0.235943 0.194642 -0.062236 0.046 Uiso 0.45 1 calc R U P A 2
C5B C 0.2033(2) 0.1909(2) 0.1625(6) 0.0428(19) Uani 0.45 1 d D U P A 2
H5B H 0.207875 0.199965 0.226533 0.051 Uiso 0.45 1 calc R U P A 2
C4B C 0.23493(17) 0.20257(16) 0.0884(3) 0.0426(11) Uani 0.45 1 d D U P A 2
H4B H 0.261263 0.186994 0.102913 0.051 Uiso 0.45 1 calc R U P A 2
C21B C 0.2454(2) 0.25012(18) 0.0890(5) 0.0618(15) Uani 0.45 1 d D U P A 2
H21C H 0.246516 0.260947 0.155459 0.074 Uiso 0.45 1 calc R U P A 2
H21D H 0.224169 0.266120 0.052652 0.074 Uiso 0.45 1 calc R U P A 2
C22B C 0.2897(2) 0.2534(3) 0.0391(6) 0.0682(18) Uani 0.45 1 d D U P A 2
H22B H 0.311133 0.236345 0.065651 0.082 Uiso 0.45 1 calc R U P A 2
C23B C 0.3004(4) 0.2761(4) -0.0329(8) 0.083(3) Uani 0.45 1 d D U P A 2
H23C H 0.280478 0.293811 -0.062739 0.099 Uiso 0.45 1 calc R U P A 2
H23D H 0.328315 0.275191 -0.056264 0.099 Uiso 0.45 1 calc R U P A 2
C24 C 0.14753(8) 0.16636(8) 0.32103(16) 0.0542(6) Uani 1 1 d . . . . .
H24A H 0.128942 0.150836 0.364026 0.081 Uiso 1 1 calc R U . . .
H24B H 0.140687 0.196175 0.323846 0.081 Uiso 1 1 calc R U . . .
H24C H 0.176593 0.162192 0.341016 0.081 Uiso 1 1 calc R U . . .
C25 C 0.08858(6) 0.10351(6) 0.26307(14) 0.0347(5) Uani 1 1 d . . . . .
C26 C 0.10188(7) 0.06594(7) 0.30595(14) 0.0381(5) Uani 1 1 d . . . . .
C27 C 0.07566(7) 0.04787(8) 0.37325(15) 0.0470(6) Uani 1 1 d . . . . .
H27 H 0.083840 0.022435 0.402906 0.056 Uiso 1 1 calc R U . . .
C28 C 0.03818(8) 0.06570(8) 0.39830(17) 0.0543(6) Uani 1 1 d . . . . .
H28 H 0.020978 0.052868 0.445363 0.065 Uiso 1 1 calc R U . . .
C29 C 0.02566(7) 0.10225(8) 0.35488(17) 0.0514(6) Uani 1 1 d . . . . .
H29 H -0.000397 0.114276 0.372277 0.062 Uiso 1 1 calc R U . . .
C30 C 0.05012(6) 0.12194(7) 0.28640(15) 0.0400(5) Uani 1 1 d . . . . .
C31 C 0.14436(7) 0.04660(7) 0.28453(16) 0.0481(6) Uani 1 1 d . . . . .
H31 H 0.154172 0.058217 0.221889 0.058 Uiso 1 1 calc R U . . .
C32 C 0.17630(8) 0.05883(9) 0.3604(2) 0.0683(8) Uani 1 1 d . . . . .
H32A H 0.179828 0.089242 0.360441 0.102 Uiso 1 1 calc R U . . .
H32B H 0.203115 0.045447 0.345964 0.102 Uiso 1 1 calc R U . . .
H32C H 0.166522 0.049662 0.423567 0.102 Uiso 1 1 calc R U . . .
C33 C 0.14288(9) -0.00086(8) 0.2746(2) 0.0661(8) Uani 1 1 d . . . . .
H33A H 0.135775 -0.013360 0.336645 0.099 Uiso 1 1 calc R U . . .
H33B H 0.170239 -0.011137 0.253657 0.099 Uiso 1 1 calc R U . . .
H33C H 0.121663 -0.008566 0.227102 0.099 Uiso 1 1 calc R U . . .
C34 C 0.03903(10) 0.19889(9) 0.3152(3) 0.0848(10) Uani 1 1 d . . . . .
H34A H 0.019826 0.193565 0.368546 0.127 Uiso 1 1 calc R U . . .
H34B H 0.031511 0.225266 0.283948 0.127 Uiso 1 1 calc R U . . .
H34C H 0.067682 0.200698 0.339607 0.127 Uiso 1 1 calc R U . . .
C35 C 0.03601(7) 0.16324(7) 0.24262(18) 0.0509(6) Uani 1 1 d . . . . .
H35 H 0.055101 0.169859 0.187921 0.061 Uiso 1 1 calc R U . . .
C36 C -0.00850(8) 0.16121(9) 0.2037(2) 0.0683(8) Uani 1 1 d . . . . .
H36A H -0.010801 0.138061 0.158022 0.103 Uiso 1 1 calc R U . . .
H36B H -0.015246 0.187528 0.171270 0.103 Uiso 1 1 calc R U . . .
H36C H -0.028046 0.156758 0.256823 0.103 Uiso 1 1 calc R U . . .
C37 C 0.05750(6) 0.12442(7) 0.00680(16) 0.0448(6) Uani 1 1 d . . . . .
H37A H 0.053747 0.154797 0.004489 0.067 Uiso 1 1 calc R U . . .
H37B H 0.039361 0.112614 0.056513 0.067 Uiso 1 1 calc R U . . .
H37C H 0.050169 0.112330 -0.055533 0.067 Uiso 1 1 calc R U . . .
C38 C 0.12214(7) 0.04999(7) 0.04206(15) 0.0444(5) Uani 1 1 d . . . . .
H38A H 0.151446 0.042683 0.053563 0.067 Uiso 1 1 calc R U . . .
H38B H 0.113007 0.037895 -0.019002 0.067 Uiso 1 1 calc R U . . .
H38C H 0.104833 0.038938 0.094190 0.067 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 N2 1.8870(17) . ?
Al1 C37 1.974(2) . ?
Al1 C38 1.975(2) . ?
Al1 N3 2.2082(17) . ?
Al1 N1 2.2351(17) . ?
N1 C1 1.290(2) . ?
N1 C8 1.448(2) . ?
N2 C2 1.388(3) . ?
N2 C6 1.390(2) . ?
N3 C7 1.290(3) . ?
N3 C25 1.442(3) . ?
C1 C2 1.468(3) . ?
C1 C20 1.505(3) . ?
C2 C3A 1.362(5) . ?
C2 C3B 1.362(5) . ?
C6 C5A 1.359(5) . ?
C6 C5B 1.362(6) . ?
C6 C7 1.467(3) . ?
C7 C24 1.502(3) . ?
C8 C13 1.405(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.529(3) . ?
C10 C11 1.370(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C17 1.517(3) . ?
C14 C15 1.526(3) . ?
C14 C16 1.528(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.534(3) . ?
C17 C19 1.536(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3A C4A 1.501(5) . ?
C3A H3A 0.9500 . ?
C5A C4A 1.492(5) . ?
C5A H5A 0.9500 . ?
C4A C21A 1.547(5) . ?
C4A H4A 1.0000 . ?
C21A C22A 1.565(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.281(8) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C23A H23B 0.9500 . ?
C3B C4B 1.495(6) . ?
C3B H3B 0.9500 . ?
C5B C4B 1.494(6) . ?
C5B H5B 0.9500 . ?
C4B C21B 1.558(5) . ?
C4B H4B 1.0000 . ?
C21B C22B 1.585(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.287(8) . ?
C22B H22B 0.9500 . ?
C23B H23C 0.9500 . ?
C23B H23D 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.403(3) . ?
C25 C26 1.409(3) . ?
C26 C27 1.385(3) . ?
C26 C31 1.524(3) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.524(3) . ?
C31 C32 1.522(3) . ?
C31 C33 1.526(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.526(3) . ?
C35 H35 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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N2 Al1 C37 125.32(9) . . ?
N2 Al1 C38 126.76(9) . . ?
C37 Al1 C38 107.91(10) . . ?
N2 Al1 N3 76.71(7) . . ?
C37 Al1 N3 99.17(8) . . ?
C38 Al1 N3 97.67(8) . . ?
N2 Al1 N1 75.92(7) . . ?
C37 Al1 N1 96.95(8) . . ?
C38 Al1 N1 98.22(8) . . ?
N3 Al1 N1 152.63(6) . . ?
C1 N1 C8 118.75(16) . . ?
C1 N1 Al1 113.18(13) . . ?
C8 N1 Al1 128.06(12) . . ?
C2 N2 C6 114.75(16) . . ?
C2 N2 Al1 123.19(13) . . ?
C6 N2 Al1 122.05(13) . . ?
C7 N3 C25 119.45(17) . . ?
C7 N3 Al1 113.40(13) . . ?
C25 N3 Al1 127.15(12) . . ?
N1 C1 C2 115.31(18) . . ?
N1 C1 C20 125.20(18) . . ?
C2 C1 C20 119.48(17) . . ?
C3A C2 N2 124.2(3) . . ?
C3B C2 N2 123.7(4) . . ?
C3A C2 C1 122.2(3) . . ?
C3B C2 C1 122.3(4) . . ?
N2 C2 C1 112.39(16) . . ?
C5A C6 N2 124.2(3) . . ?
C5B C6 N2 123.7(4) . . ?
C5A C6 C7 122.2(3) . . ?
C5B C6 C7 122.3(4) . . ?
N2 C6 C7 112.67(16) . . ?
N3 C7 C6 115.13(17) . . ?
N3 C7 C24 125.61(19) . . ?
C6 C7 C24 119.26(18) . . ?
C13 C8 C9 121.89(18) . . ?
C13 C8 N1 118.63(18) . . ?
C9 C8 N1 119.48(18) . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 C14 119.4(2) . . ?
C8 C9 C14 123.27(18) . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 117.6(2) . . ?
C12 C13 C17 119.3(2) . . ?
C8 C13 C17 122.95(18) . . ?
C15 C14 C16 109.6(2) . . ?
C15 C14 C9 111.1(2) . . ?
C16 C14 C9 112.1(2) . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C9 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 110.4(2) . . ?
C13 C17 C19 113.26(19) . . ?
C18 C17 C19 109.1(2) . . ?
C13 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3A C4A 123.0(5) . . ?
C2 C3A H3A 118.5 . . ?
C4A C3A H3A 118.5 . . ?
C6 C5A C4A 123.4(5) . . ?
C6 C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?
C5A C4A C3A 109.1(4) . . ?
C5A C4A C21A 113.9(4) . . ?
C3A C4A C21A 112.0(4) . . ?
C5A C4A H4A 107.1 . . ?
C3A C4A H4A 107.1 . . ?
C21A C4A H4A 107.1 . . ?
C4A C21A C22A 106.4(4) . . ?
C4A C21A H21A 110.5 . . ?
C22A C21A H21A 110.5 . . ?
C4A C21A H21B 110.5 . . ?
C22A C21A H21B 110.5 . . ?
H21A C21A H21B 108.6 . . ?
C23A C22A C21A 107.5(7) . . ?
C23A C22A H22A 126.3 . . ?
C21A C22A H22A 126.3 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
H23A C23A H23B 120.0 . . ?
C2 C3B C4B 123.8(6) . . ?
C2 C3B H3B 118.1 . . ?
C4B C3B H3B 118.1 . . ?
C6 C5B C4B 123.9(6) . . ?
C6 C5B H5B 118.1 . . ?
C4B C5B H5B 118.1 . . ?
C5B C4B C3B 108.6(5) . . ?
C5B C4B C21B 112.7(5) . . ?
C3B C4B C21B 112.1(5) . . ?
C5B C4B H4B 107.8 . . ?
C3B C4B H4B 107.8 . . ?
C21B C4B H4B 107.8 . . ?
C4B C21B C22B 104.7(5) . . ?
C4B C21B H21C 110.8 . . ?
C22B C21B H21C 110.8 . . ?
C4B C21B H21D 110.8 . . ?
C22B C21B H21D 110.8 . . ?
H21C C21B H21D 108.9 . . ?
C23B C22B C21B 128.2(10) . . ?
C23B C22B H22B 115.9 . . ?
C21B C22B H22B 115.9 . . ?
C22B C23B H23C 120.0 . . ?
C22B C23B H23D 120.0 . . ?
H23C C23B H23D 120.0 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.69(19) . . ?
C30 C25 N3 119.69(18) . . ?
C26 C25 N3 118.62(17) . . ?
C27 C26 C25 117.4(2) . . ?
C27 C26 C31 120.2(2) . . ?
C25 C26 C31 122.22(19) . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.6(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 117.7(2) . . ?
C29 C30 C35 120.2(2) . . ?
C25 C30 C35 122.11(19) . . ?
C32 C31 C26 111.02(19) . . ?
C32 C31 C33 109.9(2) . . ?
C26 C31 C33 113.2(2) . . ?
C32 C31 H31 107.5 . . ?
C26 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 C36 112.5(2) . . ?
C30 C35 C34 111.3(2) . . ?
C36 C35 C34 109.0(2) . . ?
C30 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C34 C35 H35 108.0 . . ?
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 . . ?
Al1 C37 H37A 109.5 . . ?
Al1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Al1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Al1 C38 H38A 109.5 . . ?
Al1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Al1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 Al1 N2 C2 -88.62(18) . . . . ?
C38 Al1 N2 C2 89.77(18) . . . . ?
N3 Al1 N2 C2 179.47(17) . . . . ?
N1 Al1 N2 C2 -0.04(15) . . . . ?
C37 Al1 N2 C6 90.45(18) . . . . ?
C38 Al1 N2 C6 -91.16(18) . . . . ?
N3 Al1 N2 C6 -1.46(15) . . . . ?
N1 Al1 N2 C6 179.03(17) . . . . ?
C8 N1 C1 C2 178.47(17) . . . . ?
Al1 N1 C1 C2 -0.6(2) . . . . ?
C8 N1 C1 C20 -1.5(3) . . . . ?
Al1 N1 C1 C20 179.50(16) . . . . ?
C6 N2 C2 C3A -11.6(4) . . . . ?
Al1 N2 C2 C3A 167.5(3) . . . . ?
C6 N2 C2 C3B 14.9(4) . . . . ?
Al1 N2 C2 C3B -166.0(4) . . . . ?
C6 N2 C2 C1 -179.36(17) . . . . ?
Al1 N2 C2 C1 -0.2(2) . . . . ?
N1 C1 C2 C3A -167.5(3) . . . . ?
C20 C1 C2 C3A 12.4(4) . . . . ?
N1 C1 C2 C3B 166.5(4) . . . . ?
C20 C1 C2 C3B -13.5(5) . . . . ?
N1 C1 C2 N2 0.5(3) . . . . ?
C20 C1 C2 N2 -179.53(17) . . . . ?
C2 N2 C6 C5A 10.6(5) . . . . ?
Al1 N2 C6 C5A -168.5(4) . . . . ?
C2 N2 C6 C5B -12.8(5) . . . . ?
Al1 N2 C6 C5B 168.1(5) . . . . ?
C2 N2 C6 C7 -179.97(17) . . . . ?
Al1 N2 C6 C7 0.9(2) . . . . ?
C25 N3 C7 C6 178.40(17) . . . . ?
Al1 N3 C7 C6 -2.0(2) . . . . ?
C25 N3 C7 C24 -1.8(3) . . . . ?
Al1 N3 C7 C24 177.80(18) . . . . ?
C5A C6 C7 N3 170.6(4) . . . . ?
C5B C6 C7 N3 -166.5(5) . . . . ?
N2 C6 C7 N3 0.9(3) . . . . ?
C5A C6 C7 C24 -9.2(5) . . . . ?
C5B C6 C7 C24 13.7(5) . . . . ?
N2 C6 C7 C24 -178.88(19) . . . . ?
C1 N1 C8 C13 94.2(2) . . . . ?
Al1 N1 C8 C13 -87.0(2) . . . . ?
C1 N1 C8 C9 -85.2(2) . . . . ?
Al1 N1 C8 C9 93.6(2) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
N1 C8 C9 C10 178.51(19) . . . . ?
C13 C8 C9 C14 -178.0(2) . . . . ?
N1 C8 C9 C14 1.4(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C14 C9 C10 C11 177.6(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C11 C12 C13 C17 -175.1(2) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
N1 C8 C13 C12 -179.14(19) . . . . ?
C9 C8 C13 C17 176.1(2) . . . . ?
N1 C8 C13 C17 -3.3(3) . . . . ?
C10 C9 C14 C15 -67.2(3) . . . . ?
C8 C9 C14 C15 109.8(2) . . . . ?
C10 C9 C14 C16 55.7(3) . . . . ?
C8 C9 C14 C16 -127.2(2) . . . . ?
C12 C13 C17 C18 73.6(3) . . . . ?
C8 C13 C17 C18 -102.2(2) . . . . ?
C12 C13 C17 C19 -49.1(3) . . . . ?
C8 C13 C17 C19 135.1(2) . . . . ?
N2 C2 C3A C4A 3.5(7) . . . . ?
C1 C2 C3A C4A 170.1(4) . . . . ?
N2 C6 C5A C4A -1.5(8) . . . . ?
C7 C6 C5A C4A -170.0(4) . . . . ?
C6 C5A C4A C3A -6.4(8) . . . . ?
C6 C5A C4A C21A -132.4(6) . . . . ?
C2 C3A C4A C5A 5.5(7) . . . . ?
C2 C3A C4A C21A 132.6(5) . . . . ?
C5A C4A C21A C22A -154.2(5) . . . . ?
C3A C4A C21A C22A 81.3(6) . . . . ?
C4A C21A C22A C23A -125.1(8) . . . . ?
N2 C2 C3B C4B -7.3(8) . . . . ?
C1 C2 C3B C4B -171.7(4) . . . . ?
N2 C6 C5B C4B 3.1(10) . . . . ?
C7 C6 C5B C4B 169.1(5) . . . . ?
C6 C5B C4B C3B 4.8(10) . . . . ?
C6 C5B C4B C21B 129.6(7) . . . . ?
C2 C3B C4B C5B -2.8(9) . . . . ?
C2 C3B C4B C21B -127.9(6) . . . . ?
C5B C4B C21B C22B 158.3(6) . . . . ?
C3B C4B C21B C22B -78.9(7) . . . . ?
C4B C21B C22B C23B 126.2(12) . . . . ?
C7 N3 C25 C30 88.4(2) . . . . ?
Al1 N3 C25 C30 -91.1(2) . . . . ?
C7 N3 C25 C26 -92.1(2) . . . . ?
Al1 N3 C25 C26 88.4(2) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
N3 C25 C26 C27 179.84(18) . . . . ?
C30 C25 C26 C31 -177.27(19) . . . . ?
N3 C25 C26 C31 3.2(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C31 C26 C27 C28 176.3(2) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
C28 C29 C30 C35 -177.7(2) . . . . ?
C26 C25 C30 C29 1.1(3) . . . . ?
N3 C25 C30 C29 -179.39(18) . . . . ?
C26 C25 C30 C35 178.16(19) . . . . ?
N3 C25 C30 C35 -2.3(3) . . . . ?
C27 C26 C31 C32 -80.2(3) . . . . ?
C25 C26 C31 C32 96.3(2) . . . . ?
C27 C26 C31 C33 43.9(3) . . . . ?
C25 C26 C31 C33 -139.5(2) . . . . ?
C29 C30 C35 C36 -51.8(3) . . . . ?
C25 C30 C35 C36 131.2(2) . . . . ?
C29 C30 C35 C34 70.9(3) . . . . ?
C25 C30 C35 C34 -106.1(3) . . . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.037


####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1898739'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council 
Spain
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H108 Al2 N6, C6 H14'
_chemical_formula_sum            'C82 H122 Al2 N6'
_chemical_formula_weight         1245.81

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                   10.5741(14)
_cell_length_b                   12.4548(16)
_cell_length_c                   16.270(2)
_cell_angle_alpha                74.182(3)
_cell_angle_beta                 76.401(3)
_cell_angle_gamma                75.500(4)
_cell_volume                     1963.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1928
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      18.62

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
; 
program TWINABS, Bruker (2008/4). 
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            5872
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5872
_reflns_number_gt                4055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+0.3096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5872
_refine_ls_number_parameters     419
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.070
_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 0.77909(13) 0.37814(11) 0.26983(9) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.9014(3) 0.2284(3) 0.2375(2) 0.0261(8) Uani 1 1 d . . . . .
N2 N 0.8654(3) 0.4321(3) 0.1463(2) 0.0242(8) Uani 1 1 d . . . . .
N3 N 0.7559(3) 0.5550(3) 0.2550(2) 0.0282(9) Uani 1 1 d . . . . .
C1 C 0.9489(4) 0.2396(4) 0.1531(3) 0.0283(10) Uani 1 1 d . . . . .
C2 C 0.9276(4) 0.3525(3) 0.1010(3) 0.0247(10) Uani 1 1 d . . . . .
C3 C 0.9756(4) 0.3878(3) 0.0045(3) 0.0256(10) Uani 1 1 d . . . . .
H3 H 0.975500 0.325709 -0.023606 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8783(4) 0.4961(3) -0.0313(3) 0.0251(10) Uani 1 1 d . . . . .
H4 H 0.912432 0.522325 -0.094627 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8831(4) 0.5881(3) 0.0149(3) 0.0234(10) Uani 1 1 d . . . . .
H5 H 0.819924 0.659791 -0.005778 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8390(4) 0.5430(3) 0.1114(3) 0.0264(10) Uani 1 1 d . . . . .
C7 C 0.7773(4) 0.6113(4) 0.1738(3) 0.0271(10) Uani 1 1 d . . . . .
C8 C 0.9423(5) 0.1230(4) 0.2967(3) 0.0282(10) Uani 1 1 d . . . . .
C9 C 0.8545(5) 0.0466(4) 0.3329(3) 0.0348(11) Uani 1 1 d . . . . .
C10 C 0.8959(5) -0.0528(4) 0.3906(3) 0.0463(14) Uani 1 1 d . . . . .
H10 H 0.838064 -0.105254 0.414694 0.056 Uiso 1 1 calc R U . . .
C11 C 1.0189(6) -0.0786(4) 0.4147(3) 0.0485(14) Uani 1 1 d . . . . .
H11 H 1.044965 -0.147477 0.455054 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1033(5) -0.0028(4) 0.3790(3) 0.0440(13) Uani 1 1 d . . . . .
H12 H 1.188021 -0.020248 0.395240 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0674(5) 0.0977(4) 0.3204(3) 0.0329(11) Uani 1 1 d . . . . .
C14 C 0.7184(5) 0.0695(4) 0.3072(3) 0.0452(14) Uani 1 1 d . . . . .
H14 H 0.704789 0.146429 0.267007 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7100(6) -0.0180(5) 0.2594(4) 0.0638(17) Uani 1 1 d . . . . .
H15A H 0.712604 -0.092774 0.299725 0.096 Uiso 1 1 calc R U . . .
H15B H 0.785195 -0.022431 0.211175 0.096 Uiso 1 1 calc R U . . .
H15C H 0.626729 0.005163 0.236843 0.096 Uiso 1 1 calc R U . . .
C16 C 0.6068(6) 0.0706(5) 0.3868(4) 0.0681(18) Uani 1 1 d . . . . .
H16A H 0.613880 -0.005758 0.425012 0.102 Uiso 1 1 calc R U . . .
H16B H 0.520575 0.093647 0.367932 0.102 Uiso 1 1 calc R U . . .
H16C H 0.614566 0.124674 0.418416 0.102 Uiso 1 1 calc R U . . .
C17 C 1.1653(5) 0.1786(4) 0.2849(3) 0.0448(13) Uani 1 1 d . . . . .
H17 H 1.121772 0.248365 0.246262 0.054 Uiso 1 1 calc R U . . .
C18 C 1.2917(6) 0.1256(6) 0.2311(4) 0.0709(19) Uani 1 1 d . . . . .
H18A H 1.336690 0.057294 0.267854 0.106 Uiso 1 1 calc R U . . .
H18B H 1.350526 0.180537 0.207728 0.106 Uiso 1 1 calc R U . . .
H18C H 1.269400 0.104690 0.183157 0.106 Uiso 1 1 calc R U . . .
C19 C 1.1987(6) 0.2146(5) 0.3574(4) 0.0679(18) Uani 1 1 d . . . . .
H19A H 1.237547 0.147111 0.397829 0.102 Uiso 1 1 calc R U . . .
H19B H 1.117630 0.254932 0.388462 0.102 Uiso 1 1 calc R U . . .
H19C H 1.262509 0.265190 0.333094 0.102 Uiso 1 1 calc R U . . .
C20 C 1.0212(5) 0.1418(4) 0.1125(3) 0.0367(12) Uani 1 1 d . . . . .
H20A H 1.107399 0.157120 0.079135 0.055 Uiso 1 1 calc R U . . .
H20B H 0.968641 0.132133 0.073763 0.055 Uiso 1 1 calc R U . . .
H20C H 1.034817 0.072156 0.158089 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7388(4) 0.4764(4) -0.0212(3) 0.0335(11) Uani 1 1 d . . . . .
H21A H 0.743583 0.408680 -0.043290 0.040 Uiso 1 1 calc R U . . .
H21B H 0.698611 0.460780 0.041238 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6516(5) 0.5779(5) -0.0696(4) 0.0469(14) Uani 1 1 d . . . . .
H22 H 0.673197 0.596251 -0.131152 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5482(6) 0.6425(5) -0.0325(5) 0.0712(19) Uani 1 1 d . . . . .
H23A H 0.523679 0.626675 0.028980 0.085 Uiso 1 1 calc R U . . .
H23B H 0.497793 0.705053 -0.067108 0.085 Uiso 1 1 calc R U . . .
C24 C 0.7455(5) 0.7390(4) 0.1444(3) 0.0410(13) Uani 1 1 d . . . . .
H24A H 0.665158 0.762213 0.118552 0.062 Uiso 1 1 calc R U . . .
H24B H 0.819839 0.764930 0.101090 0.062 Uiso 1 1 calc R U . . .
H24C H 0.730845 0.773140 0.194296 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7227(5) 0.6159(4) 0.3235(3) 0.0284(10) Uani 1 1 d . . . . .
C26 C 0.8293(5) 0.6243(4) 0.3565(3) 0.0379(12) Uani 1 1 d . . . . .
C27 C 0.8003(6) 0.6739(4) 0.4282(3) 0.0473(14) Uani 1 1 d . . . . .
H27 H 0.870884 0.680792 0.452081 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6709(6) 0.7129(4) 0.4645(3) 0.0478(15) Uani 1 1 d . . . . .
H28 H 0.652797 0.745491 0.513457 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5687(5) 0.7046(4) 0.4301(3) 0.0434(13) Uani 1 1 d . . . . .
H29 H 0.479885 0.733228 0.454740 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5923(5) 0.6549(4) 0.3593(3) 0.0342(12) Uani 1 1 d . . . . .
C31 C 0.9719(6) 0.5840(6) 0.3165(4) 0.0632(17) Uani 1 1 d . . . . .
H31 H 0.971801 0.529294 0.281565 0.076 Uiso 1 1 calc R U . . .
C32 C 1.0306(6) 0.6820(7) 0.2547(5) 0.092(2) Uani 1 1 d . . . . .
H32A H 1.033870 0.736671 0.287189 0.139 Uiso 1 1 calc R U . . .
H32B H 0.975245 0.719885 0.210388 0.139 Uiso 1 1 calc R U . . .
H32C H 1.120655 0.652701 0.226679 0.139 Uiso 1 1 calc R U . . .
C33 C 1.0618(6) 0.5227(6) 0.3816(5) 0.087(2) Uani 1 1 d . . . . .
H33A H 1.146214 0.485001 0.351976 0.131 Uiso 1 1 calc R U . . .
H33B H 1.019204 0.465596 0.426192 0.131 Uiso 1 1 calc R U . . .
H33C H 1.078477 0.577646 0.408958 0.131 Uiso 1 1 calc R U . . .
C34 C 0.4776(5) 0.6440(5) 0.3231(4) 0.0512(15) Uani 1 1 d . . . . .
H34 H 0.515039 0.619493 0.267155 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3785(7) 0.7585(6) 0.3036(5) 0.103(3) Uani 1 1 d . . . . .
H35A H 0.333253 0.780451 0.358259 0.154 Uiso 1 1 calc R U . . .
H35B H 0.312820 0.750216 0.273364 0.154 Uiso 1 1 calc R U . . .
H35C H 0.426727 0.817451 0.266942 0.154 Uiso 1 1 calc R U . . .
C36 C 0.4075(6) 0.5518(6) 0.3852(4) 0.086(2) Uani 1 1 d . . . . .
H36A H 0.374230 0.571547 0.441746 0.129 Uiso 1 1 calc R U . . .
H36B H 0.470343 0.478588 0.392077 0.129 Uiso 1 1 calc R U . . .
H36C H 0.333062 0.545926 0.361477 0.129 Uiso 1 1 calc R U . . .
C37 C 0.6072(5) 0.3706(4) 0.2435(3) 0.0417(12) Uani 1 1 d . . . . .
H37A H 0.555030 0.330834 0.295868 0.063 Uiso 1 1 calc R U . . .
H37B H 0.624389 0.329223 0.197435 0.063 Uiso 1 1 calc R U . . .
H37C H 0.557636 0.447925 0.224367 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8067(5) 0.3349(4) 0.3914(3) 0.0392(12) Uani 1 1 d . . . . .
H38A H 0.900694 0.327910 0.392467 0.059 Uiso 1 1 calc R U . . .
H38B H 0.780049 0.261837 0.420096 0.059 Uiso 1 1 calc R U . . .
H38C H 0.752938 0.393537 0.421949 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7482(10) 0.1113(10) 0.9782(8) 0.179(4) Uani 1 1 d D U . A -1
H39A H 0.707844 0.163670 1.016764 0.269 Uiso 1 1 d R U . A -1
H39B H 0.807275 0.147764 0.928162 0.269 Uiso 1 1 d R U . A -1
H39C H 0.799316 0.041742 1.009785 0.269 Uiso 1 1 d R U . A -1
C40 C 0.6413(12) 0.0820(11) 0.9475(6) 0.190(4) Uani 1 1 d D U . A -1
H40A H 0.683470 0.034330 0.904770 0.228 Uiso 1 1 d R U . A -1
H40B H 0.588972 0.153098 0.916977 0.228 Uiso 1 1 d R U . A -1
C41 C 0.5479(11) 0.0196(11) 1.0161(9) 0.185(4) Uani 1 1 d D U . A -1
H41A H 0.576700 -0.062508 1.019850 0.278 Uiso 1 1 d R U . A -1
H41B H 0.548358 0.035824 1.071684 0.278 Uiso 1 1 d R U . A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C38 1.975(5) . ?
Al1 C37 1.992(5) . ?
Al1 N2 2.009(4) . ?
Al1 N3 2.106(4) . ?
Al1 N1 2.106(4) . ?
N1 C1 1.329(5) . ?
N1 C8 1.436(5) . ?
N2 C6 1.327(5) . ?
N2 C2 1.342(5) . ?
N3 C7 1.313(5) . ?
N3 C25 1.443(5) . ?
C1 C2 1.423(6) . ?
C1 C20 1.496(6) . ?
C2 C3 1.510(6) . ?
C3 C5 1.541(6) 2_765 ?
C3 C4 1.541(6) . ?
C3 H3 1.0000 . ?
C4 C21 1.519(6) . ?
C4 C5 1.547(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.518(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.436(6) . ?
C7 C24 1.505(6) . ?
C8 C13 1.401(6) . ?
C8 C9 1.411(6) . ?
C9 C10 1.376(6) . ?
C9 C14 1.530(7) . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C17 1.531(7) . ?
C14 C16 1.534(7) . ?
C14 C15 1.531(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.511(8) . ?
C17 C18 1.520(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C22 1.511(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.311(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.385(6) . ?
C25 C26 1.395(7) . ?
C26 C27 1.402(7) . ?
C26 C31 1.511(7) . ?
C27 C28 1.379(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.516(7) . ?
C31 C32 1.517(9) . ?
C31 C33 1.510(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(8) . ?
C34 C35 1.547(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.494(5) . ?
C39 H39A 0.9801 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9800 . ?
C40 C41 1.490(5) . ?
C40 H40A 0.9901 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9801 . ?
C41 H41B 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
C38 Al1 C37 119.7(2) . . ?
C38 Al1 N2 143.83(18) . . ?
C37 Al1 N2 96.45(18) . . ?
C38 Al1 N3 96.19(18) . . ?
C37 Al1 N3 100.68(18) . . ?
N2 Al1 N3 76.10(14) . . ?
C38 Al1 N1 94.59(17) . . ?
C37 Al1 N1 101.07(18) . . ?
N2 Al1 N1 76.65(14) . . ?
N3 Al1 N1 146.69(15) . . ?
C1 N1 C8 119.4(3) . . ?
C1 N1 Al1 113.6(3) . . ?
C8 N1 Al1 126.9(3) . . ?
C6 N2 C2 124.2(4) . . ?
C6 N2 Al1 117.5(3) . . ?
C2 N2 Al1 117.3(3) . . ?
C7 N3 C25 119.4(4) . . ?
C7 N3 Al1 113.8(3) . . ?
C25 N3 Al1 126.8(3) . . ?
N1 C1 C2 116.0(4) . . ?
N1 C1 C20 123.6(4) . . ?
C2 C1 C20 120.4(4) . . ?
N2 C2 C1 114.0(4) . . ?
N2 C2 C3 119.8(4) . . ?
C1 C2 C3 126.1(4) . . ?
C2 C3 C5 110.9(3) . 2_765 ?
C2 C3 C4 107.7(3) . . ?
C5 C3 C4 110.0(3) 2_765 . ?
C2 C3 H3 109.4 . . ?
C5 C3 H3 109.4 2_765 . ?
C4 C3 H3 109.4 . . ?
C21 C4 C3 113.1(3) . . ?
C21 C4 C5 112.9(3) . . ?
C3 C4 C5 106.7(3) . . ?
C21 C4 H4 108.0 . . ?
C3 C4 H4 108.0 . . ?
C5 C4 H4 108.0 . . ?
C6 C5 C3 111.1(3) . 2_765 ?
C6 C5 C4 106.9(3) . . ?
C3 C5 C4 110.6(3) 2_765 . ?
C6 C5 H5 109.4 . . ?
C3 C5 H5 109.4 2_765 . ?
C4 C5 H5 109.4 . . ?
N2 C6 C7 113.7(4) . . ?
N2 C6 C5 120.4(4) . . ?
C7 C6 C5 125.6(4) . . ?
N3 C7 C6 115.6(4) . . ?
N3 C7 C24 124.5(4) . . ?
C6 C7 C24 119.9(4) . . ?
C13 C8 C9 120.2(4) . . ?
C13 C8 N1 120.0(4) . . ?
C9 C8 N1 119.7(4) . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 C14 119.7(4) . . ?
C8 C9 C14 121.9(4) . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 119.0(4) . . ?
C12 C13 C17 118.5(4) . . ?
C8 C13 C17 122.5(4) . . ?
C9 C14 C16 111.2(5) . . ?
C9 C14 C15 111.6(4) . . ?
C16 C14 C15 109.8(5) . . ?
C9 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.0(5) . . ?
C19 C17 C13 111.1(4) . . ?
C18 C17 C13 111.7(4) . . ?
C19 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
C13 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 111.9(4) . . ?
C22 C21 H21A 109.2 . . ?
C4 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C4 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 124.6(5) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.9(4) . . ?
C30 C25 N3 121.8(4) . . ?
C26 C25 N3 116.0(4) . . ?
C25 C26 C27 117.6(5) . . ?
C25 C26 C31 122.1(4) . . ?
C27 C26 C31 120.3(5) . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.2(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 118.2(5) . . ?
C25 C30 C34 121.2(4) . . ?
C29 C30 C34 120.5(4) . . ?
C32 C31 C26 111.2(5) . . ?
C32 C31 C33 108.9(6) . . ?
C26 C31 C33 114.4(5) . . ?
C32 C31 H31 107.3 . . ?
C26 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 110.1(5) . . ?
C30 C34 C35 112.1(5) . . ?
C36 C34 C35 111.0(5) . . ?
C30 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Al1 C37 H37A 109.5 . . ?
Al1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Al1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Al1 C38 H38A 109.5 . . ?
Al1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Al1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C39 115.7(5) . . ?
C41 C40 H40A 107.8 . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40B 108.3 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 108.3 . . ?
H41A C41 H41B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 -166.7(4) . . . . ?
Al1 N1 C1 C2 9.4(5) . . . . ?
C8 N1 C1 C20 13.1(6) . . . . ?
Al1 N1 C1 C20 -170.7(3) . . . . ?
C6 N2 C2 C1 177.9(4) . . . . ?
Al1 N2 C2 C1 -13.4(5) . . . . ?
C6 N2 C2 C3 1.8(6) . . . . ?
Al1 N2 C2 C3 170.4(3) . . . . ?
N1 C1 C2 N2 2.0(6) . . . . ?
C20 C1 C2 N2 -177.9(4) . . . . ?
N1 C1 C2 C3 177.9(4) . . . . ?
C20 C1 C2 C3 -2.0(7) . . . . ?
N2 C2 C3 C5 88.1(4) . . . 2_765 ?
C1 C2 C3 C5 -87.6(5) . . . 2_765 ?
N2 C2 C3 C4 -32.3(5) . . . . ?
C1 C2 C3 C4 152.0(4) . . . . ?
C2 C3 C4 C21 -63.7(4) . . . . ?
C5 C3 C4 C21 175.3(3) 2_765 . . . ?
C2 C3 C4 C5 61.0(4) . . . . ?
C5 C3 C4 C5 -60.0(4) 2_765 . . . ?
C21 C4 C5 C6 64.1(4) . . . . ?
C3 C4 C5 C6 -60.7(4) . . . . ?
C21 C4 C5 C3 -174.8(3) . . . 2_765 ?
C3 C4 C5 C3 60.4(4) . . . 2_765 ?
C2 N2 C6 C7 -177.2(4) . . . . ?
Al1 N2 C6 C7 14.1(5) . . . . ?
C2 N2 C6 C5 -1.9(6) . . . . ?
Al1 N2 C6 C5 -170.6(3) . . . . ?
C3 C5 C6 N2 -88.5(5) 2_765 . . . ?
C4 C5 C6 N2 32.3(5) . . . . ?
C3 C5 C6 C7 86.3(5) 2_765 . . . ?
C4 C5 C6 C7 -153.0(4) . . . . ?
C25 N3 C7 C6 166.1(4) . . . . ?
Al1 N3 C7 C6 -12.7(5) . . . . ?
C25 N3 C7 C24 -12.0(7) . . . . ?
Al1 N3 C7 C24 169.3(4) . . . . ?
N2 C6 C7 N3 -0.2(6) . . . . ?
C5 C6 C7 N3 -175.3(4) . . . . ?
N2 C6 C7 C24 177.9(4) . . . . ?
C5 C6 C7 C24 2.9(7) . . . . ?
C1 N1 C8 C13 77.4(5) . . . . ?
Al1 N1 C8 C13 -98.2(4) . . . . ?
C1 N1 C8 C9 -104.5(5) . . . . ?
Al1 N1 C8 C9 79.8(5) . . . . ?
C13 C8 C9 C10 -0.8(7) . . . . ?
N1 C8 C9 C10 -178.8(4) . . . . ?
C13 C8 C9 C14 -178.5(4) . . . . ?
N1 C8 C9 C14 3.4(6) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C14 C9 C10 C11 178.7(5) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C11 C12 C13 C8 0.0(7) . . . . ?
C11 C12 C13 C17 178.9(5) . . . . ?
C9 C8 C13 C12 0.3(7) . . . . ?
N1 C8 C13 C12 178.4(4) . . . . ?
C9 C8 C13 C17 -178.5(4) . . . . ?
N1 C8 C13 C17 -0.5(6) . . . . ?
C10 C9 C14 C16 59.4(6) . . . . ?
C8 C9 C14 C16 -122.8(5) . . . . ?
C10 C9 C14 C15 -63.6(6) . . . . ?
C8 C9 C14 C15 114.2(5) . . . . ?
C12 C13 C17 C19 -58.7(6) . . . . ?
C8 C13 C17 C19 120.2(5) . . . . ?
C12 C13 C17 C18 64.6(6) . . . . ?
C8 C13 C17 C18 -116.6(5) . . . . ?
C3 C4 C21 C22 -170.6(4) . . . . ?
C5 C4 C21 C22 68.2(5) . . . . ?
C4 C21 C22 C23 -113.5(6) . . . . ?
C7 N3 C25 C30 93.8(5) . . . . ?
Al1 N3 C25 C30 -87.6(5) . . . . ?
C7 N3 C25 C26 -91.6(5) . . . . ?
Al1 N3 C25 C26 87.0(5) . . . . ?
C30 C25 C26 C27 0.2(7) . . . . ?
N3 C25 C26 C27 -174.4(4) . . . . ?
C30 C25 C26 C31 -178.7(5) . . . . ?
N3 C25 C26 C31 6.6(7) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C31 C26 C27 C28 178.9(5) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
C26 C25 C30 C29 0.4(7) . . . . ?
N3 C25 C30 C29 174.8(4) . . . . ?
C26 C25 C30 C34 -179.4(4) . . . . ?
N3 C25 C30 C34 -5.1(7) . . . . ?
C28 C29 C30 C25 -1.2(7) . . . . ?
C28 C29 C30 C34 178.6(5) . . . . ?
C25 C26 C31 C32 97.0(6) . . . . ?
C27 C26 C31 C32 -81.9(6) . . . . ?
C25 C26 C31 C33 -139.1(5) . . . . ?
C27 C26 C31 C33 42.0(8) . . . . ?
C25 C30 C34 C36 107.2(5) . . . . ?
C29 C30 C34 C36 -72.6(6) . . . . ?
C25 C30 C34 C35 -128.6(6) . . . . ?
C29 C30 C34 C35 51.6(7) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1898738'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council 
Spain
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H112 Al2 N6, 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H116 Al2 Cl4 N6'
_chemical_formula_weight         1429.60

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2320(4)
_cell_length_b                   16.7149(5)
_cell_length_c                   19.4032(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.4510(10)
_cell_angle_gamma                90
_cell_volume                     4190.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.24

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            30216
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         25.247
_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             7583
_reflns_number_gt                6398
_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       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_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)+(0.0565P)²+1.7864P] 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         7583
_refine_ls_number_parameters     493
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.097
_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 0.28997(3) 0.14864(3) 0.07143(2) 0.02319(12) Uani 1 1 d . . . . .
N1 N 0.30103(9) 0.05900(7) 0.14900(6) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.16429(9) 0.08047(7) 0.03617(6) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.19380(10) 0.22266(7) -0.00416(6) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.23970(11) -0.00243(9) 0.12876(8) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.16373(11) 0.00756(9) 0.06494(8) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.08498(11) -0.05390(9) 0.03071(8) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.115066 -0.108703 0.040226 0.025 Uiso 1 1 calc R U . . .
C4 C 0.06011(11) -0.03817(9) -0.04954(8) 0.0217(3) Uani 1 1 d D . . . .
H4 H 0.005612 -0.076765 -0.072842 0.026 Uiso 1 1 calc R U . A 1
C5 C 0.01592(11) 0.04748(9) -0.06023(7) 0.0212(3) Uani 1 1 d . . . . .
H5 H -0.000850 0.060262 -0.111785 0.025 Uiso 1 1 calc R U . . .
C6 C 0.09863(11) 0.10414(9) -0.02281(7) 0.0215(3) Uani 1 1 d . . . . .
C7 C 0.11553(11) 0.18465(9) -0.04350(8) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.36593(12) 0.06054(9) 0.21878(8) 0.0236(3) Uani 1 1 d . . . . .
C9 C 0.46860(12) 0.03335(10) 0.23059(8) 0.0280(3) Uani 1 1 d . . . . .
C10 C 0.52957(13) 0.03974(10) 0.29895(9) 0.0338(4) Uani 1 1 d . . . . .
H10 H 0.599419 0.022058 0.307899 0.041 Uiso 1 1 calc R U . . .
C11 C 0.49066(14) 0.07102(10) 0.35342(9) 0.0360(4) Uani 1 1 d . . . . .
H11 H 0.533229 0.074545 0.399483 0.043 Uiso 1 1 calc R U . . .
C12 C 0.38937(14) 0.09729(10) 0.34084(9) 0.0337(4) Uani 1 1 d . . . . .
H12 H 0.362950 0.118666 0.378768 0.040 Uiso 1 1 calc R U . . .
C13 C 0.32497(13) 0.09320(9) 0.27384(8) 0.0279(3) Uani 1 1 d . . . . .
C14 C 0.51428(13) -0.00208(11) 0.17214(9) 0.0345(4) Uani 1 1 d . . . . .
H14 H 0.458441 -0.003342 0.128259 0.041 Uiso 1 1 calc R U . . .
C15 C 0.55163(18) -0.08831(13) 0.18881(12) 0.0534(5) Uani 1 1 d . . . . .
H15A H 0.607678 -0.088681 0.231083 0.080 Uiso 1 1 calc R U . . .
H15B H 0.577010 -0.110203 0.148845 0.080 Uiso 1 1 calc R U . . .
H15C H 0.494040 -0.121099 0.197160 0.080 Uiso 1 1 calc R U . . .
C16 C 0.60242(16) 0.04933(14) 0.15718(12) 0.0534(5) Uani 1 1 d . . . . .
H16A H 0.578008 0.104334 0.147145 0.080 Uiso 1 1 calc R U . . .
H16B H 0.625783 0.027697 0.116328 0.080 Uiso 1 1 calc R U . . .
H16C H 0.660081 0.048976 0.198474 0.080 Uiso 1 1 calc R U . . .
C17 C 0.21362(14) 0.12272(12) 0.26196(10) 0.0396(4) Uani 1 1 d . . . . .
H17 H 0.189232 0.133076 0.210282 0.048 Uiso 1 1 calc R U . . .
C18 C 0.14286(18) 0.05887(16) 0.28262(17) 0.0716(7) Uani 1 1 d . . . . .
H18A H 0.145412 0.010496 0.254509 0.107 Uiso 1 1 calc R U . . .
H18B H 0.071689 0.079047 0.273755 0.107 Uiso 1 1 calc R U . . .
H18C H 0.166135 0.046144 0.332850 0.107 Uiso 1 1 calc R U . . .
C19 C 0.2031(2) 0.20082(14) 0.30058(12) 0.0604(6) Uani 1 1 d . . . . .
H19A H 0.218076 0.191063 0.351577 0.091 Uiso 1 1 calc R U . . .
H19B H 0.132410 0.221302 0.285411 0.091 Uiso 1 1 calc R U . . .
H19C H 0.252123 0.240251 0.289553 0.091 Uiso 1 1 calc R U . . .
C20 C 0.24728(13) -0.08040(10) 0.16809(9) 0.0338(4) Uani 1 1 d . . . . .
H20A H 0.279020 -0.120815 0.142882 0.051 Uiso 1 1 calc R U . . .
H20B H 0.177847 -0.098063 0.171359 0.051 Uiso 1 1 calc R U . . .
H20C H 0.289912 -0.073183 0.215662 0.051 Uiso 1 1 calc R U . . .
C21 C 0.20597(12) 0.30799(9) -0.01146(8) 0.0255(3) Uani 1 1 d . . . . .
C22 C 0.16147(13) 0.35812(10) 0.03187(8) 0.0300(4) Uani 1 1 d . . . . .
C23 C 0.17887(15) 0.44028(10) 0.02960(10) 0.0400(4) Uani 1 1 d . . . . .
H23 H 0.150172 0.474983 0.059115 0.048 Uiso 1 1 calc R U . . .
C24 C 0.23696(15) 0.47191(11) -0.01474(11) 0.0455(5) Uani 1 1 d . . . . .
H24 H 0.248305 0.527992 -0.015516 0.055 Uiso 1 1 calc R U . . .
C25 C 0.27850(15) 0.42237(11) -0.05783(11) 0.0423(5) Uani 1 1 d . . . . .
H25 H 0.317492 0.444908 -0.088782 0.051 Uiso 1 1 calc R U . . .
C26 C 0.26462(13) 0.33932(10) -0.05714(9) 0.0332(4) Uani 1 1 d . . . . .
C27 C 0.09047(15) 0.32566(11) 0.07711(9) 0.0393(4) Uani 1 1 d . . . . .
H27 H 0.100664 0.266413 0.080891 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1138(2) 0.36003(14) 0.15190(11) 0.0610(7) Uani 1 1 d . . . . .
H28A H 0.187474 0.352925 0.173168 0.092 Uiso 1 1 calc R U . . .
H28B H 0.072194 0.332042 0.180422 0.092 Uiso 1 1 calc R U . . .
H28C H 0.096822 0.417165 0.150036 0.092 Uiso 1 1 calc R U . . .
C29 C -0.02201(18) 0.3413(2) 0.04058(14) 0.0758(8) Uani 1 1 d . . . . .
H29A H -0.034025 0.399084 0.036043 0.114 Uiso 1 1 calc R U . . .
H29B H -0.067943 0.318000 0.068652 0.114 Uiso 1 1 calc R U . . .
H29C H -0.036265 0.316793 -0.006418 0.114 Uiso 1 1 calc R U . . .
C30 C 0.31302(17) 0.28728(12) -0.10507(11) 0.0469(5) Uani 1 1 d . . . . .
H30 H 0.294963 0.230407 -0.097177 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4302(2) 0.29459(18) -0.08652(19) 0.0848(9) Uani 1 1 d . . . . .
H31A H 0.449904 0.350431 -0.091623 0.127 Uiso 1 1 calc R U . . .
H31B H 0.459990 0.260779 -0.118298 0.127 Uiso 1 1 calc R U . . .
H31C H 0.456185 0.277278 -0.037654 0.127 Uiso 1 1 calc R U . . .
C32 C 0.2693(3) 0.30722(19) -0.18316(13) 0.0882(10) Uani 1 1 d . . . . .
H32A H 0.193788 0.302166 -0.193507 0.132 Uiso 1 1 calc R U . . .
H32B H 0.298106 0.270070 -0.212990 0.132 Uiso 1 1 calc R U . . .
H32C H 0.288292 0.362139 -0.192769 0.132 Uiso 1 1 calc R U . . .
C33 C 0.04483(14) 0.21960(10) -0.10762(9) 0.0375(4) Uani 1 1 d . . . . .
H33A H 0.059520 0.276798 -0.110706 0.056 Uiso 1 1 calc R U . . .
H33B H -0.027306 0.212415 -0.103890 0.056 Uiso 1 1 calc R U . . .
H33C H 0.056201 0.192370 -0.150026 0.056 Uiso 1 1 calc R U . . .
C34A C 0.1553(13) -0.0457(6) -0.0846(11) 0.0269(15) Uani 0.56 1 d D U P B 1
H34A H 0.133919 -0.030272 -0.134871 0.032 Uiso 0.56 1 calc R U P B 1
H34B H 0.209298 -0.007529 -0.061465 0.032 Uiso 0.56 1 calc R U P B 1
C35A C 0.2017(5) -0.1291(2) -0.0800(3) 0.0360(11) Uani 0.56 1 d DG U P B 1
C36A C 0.2749(4) -0.1483(2) -0.0195(2) 0.0556(11) Uani 0.56 1 d G U P B 1
H36A H 0.293588 -0.110104 0.017285 0.067 Uiso 0.56 1 calc R U P B 1
C37A C 0.3209(3) -0.2235(3) -0.01274(18) 0.0677(13) Uani 0.56 1 d G U P B 1
H37A H 0.370923 -0.236692 0.028643 0.081 Uiso 0.56 1 calc R U P B 1
C38A C 0.2935(3) -0.27948(19) -0.0665(2) 0.0626(12) Uani 0.56 1 d G U P B 1
H38A H 0.324947 -0.330875 -0.061925 0.075 Uiso 0.56 1 calc R U P B 1
C39A C 0.2203(3) -0.2602(2) -0.1271(2) 0.0582(11) Uani 0.56 1 d G U P B 1
H39A H 0.201634 -0.298471 -0.163852 0.070 Uiso 0.56 1 calc R U P B 1
C40A C 0.1744(3) -0.1850(3) -0.1338(2) 0.0464(11) Uani 0.56 1 d G U P B 1
H40A H 0.124298 -0.171883 -0.175212 0.056 Uiso 0.56 1 calc R U P B 1
C34B C 0.1528(17) -0.0504(8) -0.0835(15) 0.032(2) Uani 0.44 1 d D U P B 2
H34C H 0.134674 -0.029408 -0.132268 0.038 Uiso 0.44 1 calc R U P B 2
H34D H 0.211081 -0.017963 -0.057176 0.038 Uiso 0.44 1 calc R U P B 2
C35B C 0.1894(6) -0.1354(3) -0.0862(4) 0.0359(13) Uani 0.44 1 d DG U P B 2
C36B C 0.2690(5) -0.1683(3) -0.0356(3) 0.0568(14) Uani 0.44 1 d G U P B 2
H36B H 0.301706 -0.137404 0.004071 0.068 Uiso 0.44 1 calc R U P B 2
C37B C 0.3006(4) -0.2466(3) -0.0429(3) 0.0665(15) Uani 0.44 1 d G U P B 2
H37B H 0.354999 -0.269142 -0.008233 0.080 Uiso 0.44 1 calc R U P B 2
C38B C 0.2527(4) -0.2919(2) -0.1008(3) 0.0623(15) Uani 0.44 1 d G U P B 2
H38B H 0.274384 -0.345350 -0.105831 0.075 Uiso 0.44 1 calc R U P B 2
C39B C 0.1732(4) -0.2589(3) -0.1515(2) 0.0609(14) Uani 0.44 1 d G U P B 2
H39B H 0.140475 -0.289821 -0.191127 0.073 Uiso 0.44 1 calc R U P B 2
C40B C 0.1415(4) -0.1806(3) -0.1442(3) 0.0488(13) Uani 0.44 1 d G U P B 2
H40B H 0.087180 -0.158084 -0.178824 0.059 Uiso 0.44 1 calc R U P B 2
C41 C 0.34727(15) 0.23444(10) 0.13861(9) 0.0384(4) Uani 1 1 d . . . . .
H41A H 0.413155 0.216762 0.168150 0.058 Uiso 1 1 calc R U . . .
H41B H 0.298368 0.246587 0.168586 0.058 Uiso 1 1 calc R U . . .
H41C H 0.358697 0.282531 0.112419 0.058 Uiso 1 1 calc R U . . .
C42 C 0.38046(14) 0.10466(12) 0.01102(9) 0.0381(4) Uani 1 1 d . . . . .
H42A H 0.447290 0.132379 0.021542 0.057 Uiso 1 1 calc R U . . .
H42B H 0.347347 0.112557 -0.038778 0.057 Uiso 1 1 calc R U . . .
H42C H 0.391355 0.047364 0.020511 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64062(8) 0.42980(7) 0.23676(6) 0.1243(4) Uani 1 1 d . U . . .
Cl2 Cl 0.50603(7) 0.43404(6) 0.09813(5) 0.0984(3) Uani 1 1 d . U . . .
C43 C 0.5416(2) 0.3831(2) 0.17751(16) 0.0828(9) Uani 1 1 d . . . . .
H43A H 0.480498 0.378359 0.199085 0.099 Uiso 1 1 calc R U . . .
H43B H 0.563825 0.328377 0.168166 0.099 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 C41 1.9760(17) . ?
Al1 C42 1.9883(18) . ?
Al1 N2 2.0104(13) . ?
Al1 N1 2.1064(13) . ?
Al1 N3 2.1204(13) . ?
N1 C1 1.3151(19) . ?
N1 C8 1.4386(19) . ?
N2 C6 1.3387(19) . ?
N2 C2 1.3413(19) . ?
N3 C7 1.3108(19) . ?
N3 C21 1.4459(19) . ?
C1 C2 1.427(2) . ?
C1 C20 1.503(2) . ?
C2 C3 1.511(2) . ?
C3 C4 1.543(2) . ?
C3 C5 1.566(2) 3 ?
C3 H3 1.0000 . ?
C4 C34B 1.525(11) . ?
C4 C5 1.543(2) . ?
C4 C34A 1.560(8) . ?
C4 H4 1.0000 . ?
C5 C6 1.510(2) . ?
C5 H5 1.0000 . ?
C6 C7 1.436(2) . ?
C7 C33 1.504(2) . ?
C8 C9 1.404(2) . ?
C8 C13 1.408(2) . ?
C9 C10 1.400(2) . ?
C9 C14 1.516(2) . ?
C10 C11 1.375(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C17 1.523(2) . ?
C14 C16 1.526(3) . ?
C14 C15 1.536(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.527(3) . ?
C17 C18 1.529(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C26 1.400(2) . ?
C21 C22 1.403(2) . ?
C22 C23 1.395(2) . ?
C22 C27 1.518(3) . ?
C23 C24 1.377(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(2) . ?
C25 H25 0.9500 . ?
C26 C30 1.513(3) . ?
C27 C29 1.527(3) . ?
C27 C28 1.529(3) . ?
C27 H27 1.0000 . ?
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 C31 1.519(3) . ?
C30 C32 1.537(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A C35A 1.518(8) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C34B C35B 1.505(11) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl1 C43 1.732(3) . ?
Cl2 C43 1.734(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
C41 Al1 C42 117.59(9) . . ?
C41 Al1 N2 143.85(7) . . ?
C42 Al1 N2 98.56(7) . . ?
C41 Al1 N1 95.00(6) . . ?
C42 Al1 N1 101.56(7) . . ?
N2 Al1 N1 76.40(5) . . ?
C41 Al1 N3 96.92(6) . . ?
C42 Al1 N3 98.97(6) . . ?
N2 Al1 N3 76.48(5) . . ?
N1 Al1 N3 148.01(5) . . ?
C1 N1 C8 119.98(12) . . ?
C1 N1 Al1 113.49(10) . . ?
C8 N1 Al1 126.52(9) . . ?
C6 N2 C2 124.30(13) . . ?
C6 N2 Al1 117.40(10) . . ?
C2 N2 Al1 116.86(10) . . ?
C7 N3 C21 120.78(13) . . ?
C7 N3 Al1 113.64(10) . . ?
C21 N3 Al1 125.48(10) . . ?
N1 C1 C2 116.22(13) . . ?
N1 C1 C20 123.80(13) . . ?
C2 C1 C20 119.97(13) . . ?
N2 C2 C1 113.67(13) . . ?
N2 C2 C3 119.99(13) . . ?
C1 C2 C3 126.30(13) . . ?
C2 C3 C4 107.73(12) . . ?
C2 C3 C5 110.74(12) . 3 ?
C4 C3 C5 110.14(12) . 3 ?
C2 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C5 C3 H3 109.4 3 . ?
C34B C4 C3 113.3(11) . . ?
C34B C4 C5 112.5(5) . . ?
C3 C4 C5 106.61(12) . . ?
C3 C4 C34A 114.2(8) . . ?
C5 C4 C34A 109.5(4) . . ?
C3 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
C34A C4 H4 108.8 . . ?
C6 C5 C4 107.64(12) . . ?
C6 C5 C3 111.59(12) . 3 ?
C4 C5 C3 110.04(12) . 3 ?
C6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C3 C5 H5 109.2 3 . ?
N2 C6 C7 113.86(13) . . ?
N2 C6 C5 119.68(13) . . ?
C7 C6 C5 126.45(13) . . ?
N3 C7 C6 116.27(13) . . ?
N3 C7 C33 124.46(14) . . ?
C6 C7 C33 119.26(13) . . ?
C9 C8 C13 121.25(14) . . ?
C9 C8 N1 120.55(14) . . ?
C13 C8 N1 118.14(13) . . ?
C10 C9 C8 118.02(15) . . ?
C10 C9 C14 119.83(15) . . ?
C8 C9 C14 122.15(14) . . ?
C11 C10 C9 121.50(16) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.67(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 121.60(16) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 117.95(15) . . ?
C12 C13 C17 120.13(15) . . ?
C8 C13 C17 121.91(14) . . ?
C9 C14 C16 111.51(16) . . ?
C9 C14 C15 111.78(15) . . ?
C16 C14 C15 110.13(16) . . ?
C9 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 112.96(17) . . ?
C13 C17 C18 111.18(17) . . ?
C19 C17 C18 110.03(18) . . ?
C13 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.18(15) . . ?
C26 C21 N3 121.32(15) . . ?
C22 C21 N3 117.41(14) . . ?
C23 C22 C21 118.39(16) . . ?
C23 C22 C27 119.82(16) . . ?
C21 C22 C27 121.68(15) . . ?
C24 C23 C22 121.07(18) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.98(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.43(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 117.94(17) . . ?
C21 C26 C30 122.70(15) . . ?
C25 C26 C30 119.36(16) . . ?
C22 C27 C29 109.48(15) . . ?
C22 C27 C28 113.01(17) . . ?
C29 C27 C28 110.72(19) . . ?
C22 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
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 . . ?
C26 C30 C31 110.72(19) . . ?
C26 C30 C32 111.23(19) . . ?
C31 C30 C32 111.3(2) . . ?
C26 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
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 . . ?
C7 C33 H33A 109.5 . . ?
C7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C34A C4 113.8(7) . . ?
C35A C34A H34A 108.8 . . ?
C4 C34A H34A 108.8 . . ?
C35A C34A H34B 108.8 . . ?
C4 C34A H34B 108.8 . . ?
H34A C34A H34B 107.7 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A C34A 117.5(9) . . ?
C40A C35A C34A 122.5(9) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C35B C34B C4 115.9(10) . . ?
C35B C34B H34C 108.3 . . ?
C4 C34B H34C 108.3 . . ?
C35B C34B H34D 108.3 . . ?
C4 C34B H34D 108.3 . . ?
H34C C34B H34D 107.4 . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B C34B 123.3(13) . . ?
C40B C35B C34B 116.6(13) . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C35B C40B H40B 120.0 . . ?
Al1 C41 H41A 109.5 . . ?
Al1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Al1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 H42A 109.5 . . ?
Al1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Al1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl2 112.96(17) . . ?
Cl1 C43 H43A 109.0 . . ?
Cl2 C43 H43A 109.0 . . ?
Cl1 C43 H43B 109.0 . . ?
Cl2 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 167.95(13) . . . . ?
Al1 N1 C1 C2 -11.22(17) . . . . ?
C8 N1 C1 C20 -13.1(2) . . . . ?
Al1 N1 C1 C20 167.76(13) . . . . ?
C6 N2 C2 C1 -178.49(13) . . . . ?
Al1 N2 C2 C1 15.60(17) . . . . ?
C6 N2 C2 C3 -0.3(2) . . . . ?
Al1 N2 C2 C3 -166.22(10) . . . . ?
N1 C1 C2 N2 -2.2(2) . . . . ?
C20 C1 C2 N2 178.77(14) . . . . ?
N1 C1 C2 C3 179.75(14) . . . . ?
C20 C1 C2 C3 0.7(2) . . . . ?
N2 C2 C3 C4 30.88(18) . . . . ?
C1 C2 C3 C4 -151.19(14) . . . . ?
N2 C2 C3 C5 -89.62(16) . . . 3 ?
C1 C2 C3 C5 88.31(18) . . . 3 ?
C2 C3 C4 C34B 64.1(7) . . . . ?
C5 C3 C4 C34B -175.0(7) 3 . . . ?
C2 C3 C4 C5 -60.23(14) . . . . ?
C5 C3 C4 C5 60.64(15) 3 . . . ?
C2 C3 C4 C34A 60.8(6) . . . . ?
C5 C3 C4 C34A -178.3(5) 3 . . . ?
C34B C4 C5 C6 -63.6(13) . . . . ?
C3 C4 C5 C6 61.22(14) . . . . ?
C34A C4 C5 C6 -62.8(9) . . . . ?
C34B C4 C5 C3 174.6(13) . . . 3 ?
C3 C4 C5 C3 -60.58(15) . . . 3 ?
C34A C4 C5 C3 175.4(9) . . . 3 ?
C2 N2 C6 C7 -179.30(13) . . . . ?
Al1 N2 C6 C7 -13.46(17) . . . . ?
C2 N2 C6 C5 1.3(2) . . . . ?
Al1 N2 C6 C5 167.17(10) . . . . ?
C4 C5 C6 N2 -32.77(18) . . . . ?
C3 C5 C6 N2 88.07(16) 3 . . . ?
C4 C5 C6 C7 147.95(14) . . . . ?
C3 C5 C6 C7 -91.22(17) 3 . . . ?
C21 N3 C7 C6 -167.82(13) . . . . ?
Al1 N3 C7 C6 8.94(17) . . . . ?
C21 N3 C7 C33 12.6(2) . . . . ?
Al1 N3 C7 C33 -170.66(13) . . . . ?
N2 C6 C7 N3 2.3(2) . . . . ?
C5 C6 C7 N3 -178.34(14) . . . . ?
N2 C6 C7 C33 -178.04(14) . . . . ?
C5 C6 C7 C33 1.3(2) . . . . ?
C1 N1 C8 C9 94.23(18) . . . . ?
Al1 N1 C8 C9 -86.71(16) . . . . ?
C1 N1 C8 C13 -88.49(18) . . . . ?
Al1 N1 C8 C13 90.56(15) . . . . ?
C13 C8 C9 C10 -0.1(2) . . . . ?
N1 C8 C9 C10 177.07(14) . . . . ?
C13 C8 C9 C14 179.95(15) . . . . ?
N1 C8 C9 C14 -2.9(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C14 C9 C10 C11 -179.55(16) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
C11 C12 C13 C17 179.96(16) . . . . ?
C9 C8 C13 C12 -0.4(2) . . . . ?
N1 C8 C13 C12 -177.67(14) . . . . ?
C9 C8 C13 C17 -179.78(15) . . . . ?
N1 C8 C13 C17 3.0(2) . . . . ?
C10 C9 C14 C16 -64.1(2) . . . . ?
C8 C9 C14 C16 115.88(18) . . . . ?
C10 C9 C14 C15 59.7(2) . . . . ?
C8 C9 C14 C15 -120.34(18) . . . . ?
C12 C13 C17 C19 41.8(2) . . . . ?
C8 C13 C17 C19 -138.84(17) . . . . ?
C12 C13 C17 C18 -82.5(2) . . . . ?
C8 C13 C17 C18 96.9(2) . . . . ?
C7 N3 C21 C26 -91.78(19) . . . . ?
Al1 N3 C21 C26 91.86(16) . . . . ?
C7 N3 C21 C22 91.64(18) . . . . ?
Al1 N3 C21 C22 -84.72(16) . . . . ?
C26 C21 C22 C23 -1.4(2) . . . . ?
N3 C21 C22 C23 175.21(14) . . . . ?
C26 C21 C22 C27 174.86(15) . . . . ?
N3 C21 C22 C27 -8.6(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C27 C22 C23 C24 -175.36(17) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
N3 C21 C26 C25 -175.83(15) . . . . ?
C22 C21 C26 C30 -179.47(16) . . . . ?
N3 C21 C26 C30 4.1(2) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C24 C25 C26 C30 -179.31(18) . . . . ?
C23 C22 C27 C29 76.0(2) . . . . ?
C21 C22 C27 C29 -100.2(2) . . . . ?
C23 C22 C27 C28 -47.9(2) . . . . ?
C21 C22 C27 C28 135.91(17) . . . . ?
C21 C26 C30 C31 -117.7(2) . . . . ?
C25 C26 C30 C31 62.2(3) . . . . ?
C21 C26 C30 C32 118.0(2) . . . . ?
C25 C26 C30 C32 -62.1(3) . . . . ?
C3 C4 C34A C35A 63.3(16) . . . . ?
C5 C4 C34A C35A -177.3(11) . . . . ?
C4 C34A C35A C36A -86.2(14) . . . . ?
C4 C34A C35A C40A 94.5(14) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C34A C35A C36A C37A -179.3(7) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
C34A C35A C40A C39A 179.3(7) . . . . ?
C3 C4 C34B C35B 69(2) . . . . ?
C5 C4 C34B C35B -170.1(15) . . . . ?
C4 C34B C35B C36B -94.9(19) . . . . ?
C4 C34B C35B C40B 87(2) . . . . ?
C40B C35B C36B C37B 0.0 . . . . ?
C34B C35B C36B C37B -178.1(9) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C35B 0.0 . . . . ?
C36B C35B C40B C39B 0.0 . . . . ?
C34B C35B C40B C39B 178.2(9) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.040

