# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_pub_2a
_database_code_depnum_ccdc_archive 'CCDC 1516005'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/5
_shelx_SHELXL_version_number     2016/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H72 Al2 Cl3 N3, C6 H14'
_chemical_formula_sum            'C55 H86 Al2 Cl3 N3'
_chemical_formula_weight         949.57

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                   13.873(2)
_cell_length_b                   17.388(3)
_cell_length_c                   22.812(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.73(2)
_cell_angle_gamma                90
_cell_volume                     5500.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.3425
_cell_measurement_theta_max      25.618

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7453
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113490
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         25.739
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10489
_reflns_number_gt                9205
_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 v2012.2'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2016/5 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+17.6365P] 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         10489
_refine_ls_number_parameters     741
_refine_ls_number_restraints     1282
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.198
_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
Cl1 Cl 0.50913(6) 0.38782(5) 0.60771(4) 0.02355(19) Uani 1 1 d . . . . .
Cl3 Cl 0.47698(7) 0.61672(5) 0.73599(4) 0.0308(2) Uani 1 1 d . . . . .
Al1 Al 0.49287(8) 0.38823(6) 0.70270(5) 0.0198(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41523(6) 0.28533(5) 0.72666(4) 0.0241(2) Uani 1 1 d . . . . .
Al2 Al 0.39390(8) 0.50930(6) 0.72932(4) 0.0187(2) Uani 1 1 d D . . . .
N2 N 0.2962(2) 0.53373(16) 0.67107(12) 0.0164(6) Uani 1 1 d D . . . .
C4H C -0.0702(4) 0.3261(3) 0.5163(2) 0.0494(12) Uani 1 1 d . . . . .
H4HA H -0.065032 0.311997 0.474914 0.074 Uiso 1 1 calc R U . . .
H4HB H -0.126748 0.300915 0.532456 0.074 Uiso 1 1 calc R U . . .
H4HC H -0.012007 0.309590 0.538170 0.074 Uiso 1 1 calc R U . . .
C5H C -0.0809(3) 0.4124(3) 0.52139(19) 0.0412(11) Uani 1 1 d . . . . .
H5HA H -0.086073 0.426178 0.563292 0.049 Uiso 1 1 calc R U . . .
H5HB H -0.141598 0.428296 0.500846 0.049 Uiso 1 1 calc R U . . .
C6H C 0.0027(3) 0.4567(3) 0.49587(19) 0.0380(10) Uani 1 1 d . . . . .
H6HA H 0.063688 0.437865 0.514413 0.046 Uiso 1 1 calc R U . . .
H6HB H 0.004874 0.445485 0.453382 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6400(3) 0.2283(2) 0.73699(17) 0.0251(8) Uani 1 1 d . . . . .
C10 C 0.6159(3) 0.1799(2) 0.68961(18) 0.0271(8) Uani 1 1 d . . . . .
C11 C 0.5750(3) 0.1087(2) 0.70339(19) 0.0301(9) Uani 1 1 d . . . . .
H11 H 0.558555 0.073943 0.672546 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5579(3) 0.0877(2) 0.7602(2) 0.0330(10) Uani 1 1 d . . . . .
H12 H 0.529663 0.039184 0.768306 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5819(3) 0.1374(2) 0.80553(19) 0.0304(9) Uani 1 1 d . . . . .
H13 H 0.569595 0.122476 0.844652 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6236(3) 0.2089(2) 0.79554(17) 0.0260(8) Uani 1 1 d . . . . .
C15 C 0.6228(3) 0.2001(2) 0.62508(18) 0.0295(9) Uani 1 1 d . . . . .
H15 H 0.647671 0.253899 0.621891 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6918(3) 0.1459(3) 0.5937(2) 0.0422(11) Uani 1 1 d . . . . .
H16A H 0.664839 0.093822 0.592879 0.063 Uiso 1 1 calc R U . . .
H16B H 0.754458 0.145451 0.614651 0.063 Uiso 1 1 calc R U . . .
H16C H 0.700024 0.163925 0.553416 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5240(3) 0.1957(2) 0.59345(18) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.528988 0.215616 0.553477 0.048 Uiso 1 1 calc R U . . .
H17B H 0.477404 0.226494 0.614735 0.048 Uiso 1 1 calc R U . . .
H17C H 0.502443 0.142011 0.591892 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6426(3) 0.2621(2) 0.84772(18) 0.0329(9) Uani 1 1 d . . . . .
H18 H 0.684875 0.305051 0.834654 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5484(3) 0.2972(3) 0.86890(19) 0.0433(11) Uani 1 1 d . . . . .
H19A H 0.517527 0.326888 0.837017 0.065 Uiso 1 1 calc R U . . .
H19B H 0.562478 0.331130 0.902375 0.065 Uiso 1 1 calc R U . . .
H19C H 0.505016 0.255967 0.880848 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6955(4) 0.2200(3) 0.8985(2) 0.0504(13) Uani 1 1 d . . . . .
H20A H 0.652719 0.181037 0.914680 0.076 Uiso 1 1 calc R U . . .
H20B H 0.713890 0.257080 0.929187 0.076 Uiso 1 1 calc R U . . .
H20C H 0.753414 0.195081 0.883967 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2282(2) 0.58497(19) 0.68452(15) 0.0191(7) Uani 1 1 d D . . . .
C22 C 0.2106(3) 0.6072(2) 0.74197(16) 0.0242(8) Uani 1 1 d . . . . .
H22 H 0.172645 0.652171 0.746316 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1950(4) 0.5974(2) 0.84879(17) 0.0379(11) Uani 1 1 d . . . . .
H24A H 0.138334 0.628970 0.838757 0.057 Uiso 1 1 calc R U . . .
H24B H 0.241160 0.627791 0.872484 0.057 Uiso 1 1 calc R U . . .
H24C H 0.175107 0.552320 0.871186 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1645(3) 0.6203(2) 0.63712(16) 0.0251(8) Uani 1 1 d . . . . .
H25A H 0.203937 0.650726 0.610776 0.038 Uiso 1 1 calc R U . . .
H25B H 0.116619 0.653699 0.654989 0.038 Uiso 1 1 calc R U . . .
H25C H 0.131405 0.579479 0.614762 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2985(2) 0.50626(19) 0.61086(14) 0.0169(7) Uani 1 1 d D . . . .
C27 C 0.2566(2) 0.4343(2) 0.59768(15) 0.0196(7) Uani 1 1 d D . . . .
C28 C 0.2587(2) 0.4082(2) 0.53983(15) 0.0226(8) Uani 1 1 d D . . . .
H28 H 0.230541 0.359940 0.530012 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3007(3) 0.4510(2) 0.49679(16) 0.0268(8) Uani 1 1 d D . . . .
H29 H 0.300204 0.432694 0.457549 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3436(3) 0.5208(2) 0.51071(15) 0.0229(8) Uani 1 1 d D . . . .
H30 H 0.374089 0.549265 0.480913 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3430(2) 0.55039(19) 0.56773(14) 0.0179(7) Uani 1 1 d D . . . .
C32 C 0.3924(2) 0.6267(2) 0.58058(15) 0.0211(7) Uani 1 1 d D . . . .
H32 H 0.376117 0.643230 0.621086 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3591(3) 0.6895(2) 0.53743(16) 0.0283(9) Uani 1 1 d D . . . .
H33A H 0.381128 0.677083 0.498146 0.042 Uiso 1 1 calc R U . . .
H33B H 0.386240 0.739098 0.549983 0.042 Uiso 1 1 calc R U . . .
H33C H 0.288492 0.692599 0.536579 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5012(3) 0.6178(2) 0.57803(18) 0.0302(9) Uani 1 1 d D . . . .
H34A H 0.518705 0.605237 0.537849 0.045 Uiso 1 1 calc R U . . .
H34B H 0.522505 0.576342 0.604485 0.045 Uiso 1 1 calc R U . . .
H34C H 0.532424 0.666027 0.590110 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2107(3) 0.3853(2) 0.64451(16) 0.0237(8) Uani 1 1 d D . . . .
H35 H 0.251090 0.391218 0.681287 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1092(3) 0.4135(2) 0.65787(17) 0.0292(9) Uani 1 1 d D . . . .
H36A H 0.069150 0.413456 0.621727 0.044 Uiso 1 1 calc R U . . .
H36B H 0.112850 0.465878 0.673707 0.044 Uiso 1 1 calc R U . . .
H36C H 0.080519 0.379351 0.686727 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2082(3) 0.2995(2) 0.62962(19) 0.0346(10) Uani 1 1 d D . . . .
H37A H 0.161054 0.290472 0.597486 0.052 Uiso 1 1 calc R U . . .
H37B H 0.189631 0.270216 0.664202 0.052 Uiso 1 1 calc R U . . .
H37C H 0.272149 0.282977 0.617646 0.052 Uiso 1 1 calc R U . . .
C1H C 0.8308(6) 0.4092(4) 0.9330(3) 0.090(2) Uani 1 1 d . . . . .
H1HA H 0.830674 0.442002 0.898029 0.134 Uiso 1 1 calc R U . . .
H1HB H 0.764400 0.394698 0.941516 0.134 Uiso 1 1 calc R U . . .
H1HC H 0.868769 0.362805 0.925952 0.134 Uiso 1 1 calc R U . . .
C2H C 0.8743(4) 0.4523(3) 0.9841(2) 0.0546(14) Uani 1 1 d . . . . .
H2HA H 0.870070 0.420120 1.019745 0.066 Uiso 1 1 calc R U . . .
H2HB H 0.836094 0.499543 0.990469 0.066 Uiso 1 1 calc R U . . .
C3H C 0.9790(4) 0.4747(3) 0.97621(19) 0.0463(12) Uani 1 1 d . . . . .
H3HA H 1.018094 0.427208 0.974276 0.056 Uiso 1 1 calc R U . . .
H3HB H 0.984061 0.501649 0.938202 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6399(3) 0.3682(2) 0.72085(16) 0.0234(7) Uani 1 1 d D U . . .
N1 N 0.6861(2) 0.30357(18) 0.72696(13) 0.0234(6) Uani 1 1 d D U . . .
C3A C 0.7969(6) 0.3131(5) 0.7265(5) 0.0293(15) Uani 0.585(10) 1 d D U P A 1
C7A C 0.8264(6) 0.2943(6) 0.6648(4) 0.048(2) Uani 0.585(10) 1 d D U P A 1
H7AA H 0.793353 0.329083 0.637034 0.072 Uiso 0.585(10) 1 calc R U P A 1
H7AB H 0.896323 0.300591 0.661990 0.072 Uiso 0.585(10) 1 calc R U P A 1
H7AC H 0.808704 0.241034 0.655486 0.072 Uiso 0.585(10) 1 calc R U P A 1
C8A C 0.8469(10) 0.2603(6) 0.7706(6) 0.043(3) Uani 0.585(10) 1 d D U P A 1
H8AA H 0.826767 0.273410 0.810167 0.064 Uiso 0.585(10) 1 calc R U P A 1
H8AB H 0.829251 0.206820 0.761809 0.064 Uiso 0.585(10) 1 calc R U P A 1
H8AC H 0.916870 0.266376 0.768314 0.064 Uiso 0.585(10) 1 calc R U P A 1
C4A C 0.8074(4) 0.3985(4) 0.7407(4) 0.0231(14) Uani 0.585(10) 1 d D U P A 1
H4AA H 0.858811 0.421725 0.717241 0.028 Uiso 0.585(10) 1 calc R U P A 1
H4AB H 0.824350 0.405744 0.782780 0.028 Uiso 0.585(10) 1 calc R U P A 1
C2A C 0.7096(6) 0.4366(4) 0.7254(4) 0.0245(16) Uani 0.585(10) 1 d D U P A 1
C5A C 0.6815(6) 0.4914(6) 0.7745(5) 0.034(2) Uani 0.585(10) 1 d D U P A 1
H5AA H 0.726931 0.534528 0.776515 0.052 Uiso 0.585(10) 1 calc R U P A 1
H5AB H 0.616161 0.510955 0.766429 0.052 Uiso 0.585(10) 1 calc R U P A 1
H5AC H 0.683344 0.463807 0.811959 0.052 Uiso 0.585(10) 1 calc R U P A 1
C6A C 0.7117(13) 0.4829(11) 0.6680(7) 0.035(3) Uani 0.585(10) 1 d D U P A 1
H6AA H 0.729623 0.448818 0.635849 0.053 Uiso 0.585(10) 1 calc R U P A 1
H6AB H 0.647809 0.504813 0.659377 0.053 Uiso 0.585(10) 1 calc R U P A 1
H6AC H 0.759181 0.524413 0.672147 0.053 Uiso 0.585(10) 1 calc R U P A 1
C3B C 0.7979(8) 0.3039(7) 0.7253(6) 0.0298(19) Uani 0.415(10) 1 d D U P A 2
C7B C 0.8410(7) 0.2500(7) 0.6801(5) 0.033(2) Uani 0.415(10) 1 d D U P A 2
H7BA H 0.813193 0.261639 0.641103 0.050 Uiso 0.415(10) 1 calc R U P A 2
H7BB H 0.911088 0.257109 0.679893 0.050 Uiso 0.415(10) 1 calc R U P A 2
H7BC H 0.826440 0.196542 0.690281 0.050 Uiso 0.415(10) 1 calc R U P A 2
C8B C 0.8443(13) 0.2826(9) 0.7850(6) 0.033(3) Uani 0.415(10) 1 d D U P A 2
H8BA H 0.818590 0.315957 0.815389 0.049 Uiso 0.415(10) 1 calc R U P A 2
H8BB H 0.829708 0.228826 0.794027 0.049 Uiso 0.415(10) 1 calc R U P A 2
H8BC H 0.914355 0.289393 0.783639 0.049 Uiso 0.415(10) 1 calc R U P A 2
C4B C 0.8154(6) 0.3879(6) 0.7080(6) 0.0309(18) Uani 0.415(10) 1 d D U P A 2
H4BA H 0.835336 0.391171 0.666813 0.037 Uiso 0.415(10) 1 calc R U P A 2
H4BB H 0.866603 0.410883 0.733596 0.037 Uiso 0.415(10) 1 calc R U P A 2
C2B C 0.7190(9) 0.4304(6) 0.7157(6) 0.027(2) Uani 0.415(10) 1 d D U P A 2
C5B C 0.7135(10) 0.4712(8) 0.7743(5) 0.033(3) Uani 0.415(10) 1 d D U P A 2
H5BA H 0.728537 0.434706 0.806025 0.050 Uiso 0.415(10) 1 calc R U P A 2
H5BB H 0.760159 0.513503 0.775872 0.050 Uiso 0.415(10) 1 calc R U P A 2
H5BC H 0.648357 0.491628 0.778794 0.050 Uiso 0.415(10) 1 calc R U P A 2
C6B C 0.6957(18) 0.4869(14) 0.6658(10) 0.030(3) Uani 0.415(10) 1 d D U P A 2
H6BA H 0.699351 0.460147 0.628128 0.046 Uiso 0.415(10) 1 calc R U P A 2
H6BB H 0.630479 0.507344 0.670159 0.046 Uiso 0.415(10) 1 calc R U P A 2
H6BC H 0.742281 0.529220 0.667237 0.046 Uiso 0.415(10) 1 calc R U P A 2
C23 C 0.2416(3) 0.5716(2) 0.79342(16) 0.0279(8) Uani 1 1 d D U . . .
N3 N 0.3100(2) 0.51659(17) 0.79468(12) 0.0255(7) Uani 1 1 d D U . . .
C38A C 0.3176(4) 0.4733(3) 0.8486(2) 0.0204(11) Uani 0.751(5) 1 d D U P B 1
C39A C 0.2685(5) 0.4033(4) 0.8529(3) 0.0190(10) Uani 0.751(5) 1 d D U P B 1
C40A C 0.2825(7) 0.3604(5) 0.9039(3) 0.0285(15) Uani 0.751(5) 1 d D U P B 1
H40A H 0.249123 0.313179 0.908237 0.034 Uiso 0.751(5) 1 calc R U P B 1
C41A C 0.3448(6) 0.3859(5) 0.9488(4) 0.0293(15) Uani 0.751(5) 1 d D U P B 1
H41A H 0.355406 0.355296 0.982826 0.035 Uiso 0.751(5) 1 calc R U P B 1
C42A C 0.3911(4) 0.4557(3) 0.9438(2) 0.0232(10) Uani 0.751(5) 1 d D U P B 1
H42A H 0.433208 0.472787 0.974692 0.028 Uiso 0.751(5) 1 calc R U P B 1
C43A C 0.3772(4) 0.5017(3) 0.89399(19) 0.0194(9) Uani 0.751(5) 1 d D U P B 1
C47A C 0.4267(4) 0.5796(3) 0.8932(2) 0.0255(11) Uani 0.751(5) 1 d D U P B 1
H47A H 0.402404 0.607906 0.857565 0.031 Uiso 0.751(5) 1 calc R U P B 1
C48A C 0.4029(4) 0.6278(3) 0.9471(2) 0.0361(14) Uani 0.751(5) 1 d D U P B 1
H48A H 0.435967 0.677493 0.945129 0.054 Uiso 0.751(5) 1 calc R U P B 1
H48B H 0.333117 0.636187 0.947883 0.054 Uiso 0.751(5) 1 calc R U P B 1
H48C H 0.424447 0.600513 0.982726 0.054 Uiso 0.751(5) 1 calc R U P B 1
C49A C 0.5357(4) 0.5716(4) 0.8892(3) 0.0400(15) Uani 0.751(5) 1 d D U P B 1
H49A H 0.565242 0.622756 0.888761 0.060 Uiso 0.751(5) 1 calc R U P B 1
H49B H 0.561112 0.542642 0.923126 0.060 Uiso 0.751(5) 1 calc R U P B 1
H49C H 0.550860 0.544149 0.853071 0.060 Uiso 0.751(5) 1 calc R U P B 1
C44A C 0.1937(4) 0.3776(4) 0.8070(3) 0.0211(11) Uani 0.751(5) 1 d D U P B 1
H44A H 0.214066 0.397133 0.768053 0.025 Uiso 0.751(5) 1 calc R U P B 1
C45A C 0.0941(5) 0.4120(5) 0.8191(3) 0.0298(15) Uani 0.751(5) 1 d D U P B 1
H45A H 0.047314 0.394568 0.788945 0.045 Uiso 0.751(5) 1 calc R U P B 1
H45B H 0.073467 0.395071 0.857752 0.045 Uiso 0.751(5) 1 calc R U P B 1
H45C H 0.098106 0.468260 0.818393 0.045 Uiso 0.751(5) 1 calc R U P B 1
C46A C 0.1842(9) 0.2899(4) 0.8028(6) 0.0294(19) Uani 0.751(5) 1 d D U P B 1
H46A H 0.135192 0.276710 0.772648 0.044 Uiso 0.751(5) 1 calc R U P B 1
H46B H 0.246317 0.267690 0.792330 0.044 Uiso 0.751(5) 1 calc R U P B 1
H46C H 0.165168 0.269293 0.840708 0.044 Uiso 0.751(5) 1 calc R U P B 1
C38B C 0.3402(11) 0.4683(10) 0.8473(7) 0.022(2) Uani 0.249(5) 1 d D U P B 2
C39B C 0.2712(14) 0.4114(12) 0.8617(8) 0.0190(10) Uani 0.249(5) 1 d D U P B 2
C40B C 0.2838(19) 0.3688(15) 0.9135(10) 0.026(2) Uani 0.249(5) 1 d D U P B 2
H40B H 0.237226 0.330839 0.922524 0.031 Uiso 0.249(5) 1 calc R U P B 2
C41B C 0.3611(17) 0.3798(16) 0.9520(12) 0.026(2) Uani 0.249(5) 1 d D U P B 2
H41B H 0.365947 0.351308 0.987519 0.031 Uiso 0.249(5) 1 calc R U P B 2
C42B C 0.4311(12) 0.4323(9) 0.9386(6) 0.024(2) Uani 0.249(5) 1 d D U P B 2
H42B H 0.484783 0.440051 0.964821 0.028 Uiso 0.249(5) 1 calc R U P B 2
C43B C 0.4233(9) 0.4747(8) 0.8859(5) 0.0230(18) Uani 0.249(5) 1 d D U P B 2
C47B C 0.5074(8) 0.5280(7) 0.8740(6) 0.024(2) Uani 0.249(5) 1 d D U P B 2
H47B H 0.516310 0.526847 0.830676 0.029 Uiso 0.249(5) 1 calc R U P B 2
C48B C 0.4856(13) 0.6112(7) 0.8897(7) 0.031(3) Uani 0.249(5) 1 d D U P B 2
H48X H 0.423760 0.626457 0.871276 0.047 Uiso 0.249(5) 1 calc R U P B 2
H48Y H 0.482023 0.616191 0.932395 0.047 Uiso 0.249(5) 1 calc R U P B 2
H48Z H 0.536841 0.644608 0.875592 0.047 Uiso 0.249(5) 1 calc R U P B 2
C49B C 0.6032(9) 0.5035(9) 0.9023(6) 0.029(3) Uani 0.249(5) 1 d D U P B 2
H49X H 0.653178 0.540744 0.892499 0.044 Uiso 0.249(5) 1 calc R U P B 2
H49Y H 0.597188 0.501385 0.944979 0.044 Uiso 0.249(5) 1 calc R U P B 2
H49Z H 0.620859 0.452561 0.887712 0.044 Uiso 0.249(5) 1 calc R U P B 2
C44B C 0.1891(13) 0.3895(13) 0.8192(9) 0.0211(11) Uani 0.249(5) 1 d D U P B 2
H44B H 0.196972 0.421225 0.783105 0.025 Uiso 0.249(5) 1 calc R U P B 2
C45B C 0.0910(13) 0.4098(15) 0.8431(8) 0.025(4) Uani 0.249(5) 1 d D U P B 2
H45X H 0.040233 0.394872 0.814600 0.038 Uiso 0.249(5) 1 calc R U P B 2
H45Y H 0.082026 0.382267 0.880050 0.038 Uiso 0.249(5) 1 calc R U P B 2
H45Z H 0.087736 0.465338 0.850153 0.038 Uiso 0.249(5) 1 calc R U P B 2
C46B C 0.193(3) 0.3057(14) 0.8003(18) 0.026(4) Uani 0.249(5) 1 d D U P B 2
H46X H 0.138727 0.294704 0.773140 0.039 Uiso 0.249(5) 1 calc R U P B 2
H46Y H 0.253759 0.295926 0.780838 0.039 Uiso 0.249(5) 1 calc R U P B 2
H46Z H 0.188996 0.272510 0.834903 0.039 Uiso 0.249(5) 1 calc R U P B 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
Cl1 Al1 2.1854(14) . ?
Cl3 Al2 2.1978(14) . ?
Al1 C1 2.098(4) . ?
Al1 Cl2 2.1669(14) . ?
Al1 Al2 2.5953(16) . ?
Al2 N2 1.917(3) . ?
Al2 N3 1.923(3) . ?
N2 C21 1.340(4) . ?
N2 C26 1.455(4) . ?
C4H C5H 1.512(7) . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C5H C6H 1.523(7) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H C6H 1.519(9) 3_566 ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C9 C10 1.403(6) . ?
C9 C14 1.403(5) . ?
C9 N1 1.477(5) . ?
C10 C11 1.402(5) . ?
C10 C15 1.519(6) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C18 1.525(6) . ?
C15 C17 1.532(6) . ?
C15 C16 1.536(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.534(6) . ?
C18 C20 1.537(5) . ?
C18 H18 1.0000 . ?
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 1.395(5) . ?
C21 C25 1.507(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C24 C23 1.505(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.405(4) . ?
C26 C27 1.408(5) . ?
C27 C28 1.397(5) . ?
C27 C35 1.522(5) . ?
C28 C29 1.375(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.518(5) . ?
C32 C34 1.520(5) . ?
C32 C33 1.532(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.529(5) . ?
C35 C36 1.531(5) . ?
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 . ?
C1H C2H 1.499(8) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C2H C3H 1.519(8) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C3H 1.502(9) 3_767 ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C1 N1 1.299(5) . ?
C1 C2A 1.535(8) . ?
C1 C2B 1.548(11) . ?
N1 C3A 1.546(9) . ?
N1 C3B 1.552(11) . ?
C3A C7A 1.513(10) . ?
C3A C8A 1.515(10) . ?
C3A C4A 1.526(10) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C4A C2A 1.541(9) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C2A C5A 1.529(9) . ?
C2A C6A 1.538(10) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C3B C7B 1.529(12) . ?
C3B C8B 1.534(12) . ?
C3B C4B 1.534(13) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C4B C2B 1.542(12) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C2B C5B 1.516(12) . ?
C2B C6B 1.530(12) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C23 N3 1.346(5) . ?
N3 C38A 1.443(6) . ?
N3 C38B 1.514(11) . ?
C38A C43A 1.397(7) . ?
C38A C39A 1.399(6) . ?
C39A C40A 1.391(7) . ?
C39A C44A 1.519(6) . ?
C40A C41A 1.391(8) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.379(8) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.397(6) . ?
C42A H42A 0.9500 . ?
C43A C47A 1.519(6) . ?
C47A C49A 1.524(7) . ?
C47A C48A 1.532(6) . ?
C47A H47A 1.0000 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C44A C46A 1.534(7) . ?
C44A C45A 1.538(7) . ?
C44A H44A 1.0000 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C38B C39B 1.422(12) . ?
C38B C43B 1.433(12) . ?
C39B C40B 1.403(13) . ?
C39B C44B 1.520(13) . ?
C40B C41B 1.379(13) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.374(13) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.412(12) . ?
C42B H42B 0.9500 . ?
C43B C47B 1.522(12) . ?
C47B C49B 1.520(12) . ?
C47B C48B 1.524(12) . ?
C47B H47B 1.0000 . ?
C48B H48X 0.9800 . ?
C48B H48Y 0.9800 . ?
C48B H48Z 0.9800 . ?
C49B H49X 0.9800 . ?
C49B H49Y 0.9800 . ?
C49B H49Z 0.9800 . ?
C44B C46B 1.521(13) . ?
C44B C45B 1.522(13) . ?
C44B H44B 1.0000 . ?
C45B H45X 0.9800 . ?
C45B H45Y 0.9800 . ?
C45B H45Z 0.9800 . ?
C46B H46X 0.9800 . ?
C46B H46Y 0.9800 . ?
C46B H46Z 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 Cl2 107.50(11) . . ?
C1 Al1 Cl1 93.80(11) . . ?
Cl2 Al1 Cl1 108.32(6) . . ?
C1 Al1 Al2 127.35(12) . . ?
Cl2 Al1 Al2 109.89(6) . . ?
Cl1 Al1 Al2 107.80(5) . . ?
N2 Al2 N3 95.23(14) . . ?
N2 Al2 Cl3 102.58(10) . . ?
N3 Al2 Cl3 102.63(10) . . ?
N2 Al2 Al1 112.68(9) . . ?
N3 Al2 Al1 124.87(10) . . ?
Cl3 Al2 Al1 115.19(6) . . ?
C21 N2 C26 118.0(3) . . ?
C21 N2 Al2 118.5(2) . . ?
C26 N2 Al2 123.1(2) . . ?
C5H C4H H4HA 109.5 . . ?
C5H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C5H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
C4H C5H C6H 113.2(4) . . ?
C4H C5H H5HA 108.9 . . ?
C6H C5H H5HA 108.9 . . ?
C4H C5H H5HB 108.9 . . ?
C6H C5H H5HB 108.9 . . ?
H5HA C5H H5HB 107.7 . . ?
C6H C6H C5H 114.4(4) 3_566 . ?
C6H C6H H6HA 108.7 3_566 . ?
C5H C6H H6HA 108.7 . . ?
C6H C6H H6HB 108.7 3_566 . ?
C5H C6H H6HB 108.7 . . ?
H6HA C6H H6HB 107.6 . . ?
C10 C9 C14 123.2(3) . . ?
C10 C9 N1 120.4(3) . . ?
C14 C9 N1 116.4(3) . . ?
C11 C10 C9 116.5(4) . . ?
C11 C10 C15 117.4(4) . . ?
C9 C10 C15 126.0(3) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 116.8(4) . . ?
C13 C14 C18 118.5(4) . . ?
C9 C14 C18 124.6(3) . . ?
C10 C15 C17 111.3(3) . . ?
C10 C15 C16 111.6(4) . . ?
C17 C15 C16 108.1(3) . . ?
C10 C15 H15 108.6 . . ?
C17 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 111.0(3) . . ?
C14 C18 C20 111.5(4) . . ?
C19 C18 C20 110.1(4) . . ?
C14 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
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 . . ?
N2 C21 C22 122.9(3) . . ?
N2 C21 C25 120.6(3) . . ?
C22 C21 C25 116.5(3) . . ?
C23 C22 C21 127.9(3) . . ?
C23 C22 H22 116.1 . . ?
C21 C22 H22 116.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 121.5(3) . . ?
C31 C26 N2 120.3(3) . . ?
C27 C26 N2 118.2(3) . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 C35 120.2(3) . . ?
C26 C27 C35 121.8(3) . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 117.7(3) . . ?
C30 C31 C32 119.0(3) . . ?
C26 C31 C32 123.2(3) . . ?
C31 C32 C34 110.2(3) . . ?
C31 C32 C33 112.0(3) . . ?
C34 C32 C33 109.2(3) . . ?
C31 C32 H32 108.5 . . ?
C34 C32 H32 108.5 . . ?
C33 C32 H32 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C37 113.4(3) . . ?
C27 C35 C36 111.5(3) . . ?
C37 C35 C36 110.0(3) . . ?
C27 C35 H35 107.2 . . ?
C37 C35 H35 107.2 . . ?
C36 C35 H35 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2H C1H H1HA 109.5 . . ?
C2H C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C2H C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1H C2H C3H 113.5(5) . . ?
C1H C2H H2HA 108.9 . . ?
C3H C2H H2HA 108.9 . . ?
C1H C2H H2HB 108.9 . . ?
C3H C2H H2HB 108.9 . . ?
H2HA C2H H2HB 107.7 . . ?
C3H C3H C2H 114.6(5) 3_767 . ?
C3H C3H H3HA 108.6 3_767 . ?
C2H C3H H3HA 108.6 . . ?
C3H C3H H3HB 108.6 3_767 . ?
C2H C3H H3HB 108.6 . . ?
H3HA C3H H3HB 107.6 . . ?
N1 C1 C2A 110.8(4) . . ?
N1 C1 C2B 105.2(5) . . ?
N1 C1 Al1 129.7(3) . . ?
C2A C1 Al1 119.4(4) . . ?
C2B C1 Al1 123.8(5) . . ?
C1 N1 C9 124.6(3) . . ?
C1 N1 C3A 113.2(4) . . ?
C9 N1 C3A 122.1(4) . . ?
C1 N1 C3B 119.0(5) . . ?
C9 N1 C3B 116.4(5) . . ?
C7A C3A C8A 110.8(8) . . ?
C7A C3A C4A 112.4(7) . . ?
C8A C3A C4A 114.2(8) . . ?
C7A C3A N1 106.3(7) . . ?
C8A C3A N1 111.4(8) . . ?
C4A C3A N1 101.0(5) . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3A C4A C2A 107.0(6) . . ?
C3A C4A H4AA 110.3 . . ?
C2A C4A H4AA 110.3 . . ?
C3A C4A H4AB 110.3 . . ?
C2A C4A H4AB 110.3 . . ?
H4AA C4A H4AB 108.6 . . ?
C5A C2A C1 111.0(7) . . ?
C5A C2A C6A 108.1(10) . . ?
C1 C2A C6A 112.1(10) . . ?
C5A C2A C4A 110.1(7) . . ?
C1 C2A C4A 103.3(5) . . ?
C6A C2A C4A 112.2(9) . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2A C6A H6AA 109.5 . . ?
C2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7B C3B C8B 106.8(9) . . ?
C7B C3B C4B 110.1(10) . . ?
C8B C3B C4B 113.1(11) . . ?
C7B C3B N1 115.2(9) . . ?
C8B C3B N1 111.7(11) . . ?
C4B C3B N1 100.1(7) . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C3B C4B C2B 106.4(8) . . ?
C3B C4B H4BA 110.4 . . ?
C2B C4B H4BA 110.4 . . ?
C3B C4B H4BB 110.4 . . ?
C2B C4B H4BB 110.4 . . ?
H4BA C4B H4BB 108.6 . . ?
C5B C2B C6B 109.9(13) . . ?
C5B C2B C4B 113.0(10) . . ?
C6B C2B C4B 112.8(12) . . ?
C5B C2B C1 101.9(9) . . ?
C6B C2B C1 111.7(13) . . ?
C4B C2B C1 107.0(7) . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C2B C6B H6BA 109.5 . . ?
C2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N3 C23 C22 122.5(3) . . ?
N3 C23 C24 121.0(4) . . ?
C22 C23 C24 116.6(4) . . ?
C23 N3 C38A 114.9(4) . . ?
C23 N3 C38B 126.1(8) . . ?
C23 N3 Al2 118.2(2) . . ?
C38A N3 Al2 126.6(3) . . ?
C38B N3 Al2 114.8(8) . . ?
C43A C38A C39A 122.3(5) . . ?
C43A C38A N3 118.2(4) . . ?
C39A C38A N3 119.4(5) . . ?
C40A C39A C38A 118.0(5) . . ?
C40A C39A C44A 119.6(5) . . ?
C38A C39A C44A 122.0(5) . . ?
C39A C40A C41A 120.8(6) . . ?
C39A C40A H40A 119.6 . . ?
C41A C40A H40A 119.6 . . ?
C42A C41A C40A 120.0(6) . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 121.2(5) . . ?
C41A C42A H42A 119.4 . . ?
C43A C42A H42A 119.4 . . ?
C38A C43A C42A 117.7(4) . . ?
C38A C43A C47A 124.4(4) . . ?
C42A C43A C47A 117.9(4) . . ?
C43A C47A C49A 111.7(5) . . ?
C43A C47A C48A 111.7(4) . . ?
C49A C47A C48A 109.7(4) . . ?
C43A C47A H47A 107.9 . . ?
C49A C47A H47A 107.9 . . ?
C48A C47A H47A 107.9 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C39A C44A C46A 113.0(6) . . ?
C39A C44A C45A 111.2(5) . . ?
C46A C44A C45A 108.8(6) . . ?
C39A C44A H44A 107.9 . . ?
C46A C44A H44A 107.9 . . ?
C45A C44A H44A 107.9 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44A C46A H46A 109.5 . . ?
C44A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C44A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C39B C38B C43B 116.6(11) . . ?
C39B C38B N3 113.4(10) . . ?
C43B C38B N3 129.9(10) . . ?
C40B C39B C38B 119.6(13) . . ?
C40B C39B C44B 118.5(13) . . ?
C38B C39B C44B 121.6(13) . . ?
C41B C40B C39B 122.6(16) . . ?
C41B C40B H40B 118.7 . . ?
C39B C40B H40B 118.7 . . ?
C42B C41B C40B 119.5(17) . . ?
C42B C41B H41B 120.2 . . ?
C40B C41B H41B 120.2 . . ?
C41B C42B C43B 120.0(13) . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B C38B 121.5(10) . . ?
C42B C43B C47B 115.5(10) . . ?
C38B C43B C47B 123.0(10) . . ?
C49B C47B C43B 114.8(10) . . ?
C49B C47B C48B 110.1(12) . . ?
C43B C47B C48B 112.2(11) . . ?
C49B C47B H47B 106.4 . . ?
C43B C47B H47B 106.4 . . ?
C48B C47B H47B 106.4 . . ?
C47B C48B H48X 109.5 . . ?
C47B C48B H48Y 109.5 . . ?
H48X C48B H48Y 109.5 . . ?
C47B C48B H48Z 109.5 . . ?
H48X C48B H48Z 109.5 . . ?
H48Y C48B H48Z 109.5 . . ?
C47B C49B H49X 109.5 . . ?
C47B C49B H49Y 109.5 . . ?
H49X C49B H49Y 109.5 . . ?
C47B C49B H49Z 109.5 . . ?
H49X C49B H49Z 109.5 . . ?
H49Y C49B H49Z 109.5 . . ?
C39B C44B C46B 112.8(16) . . ?
C39B C44B C45B 112.0(14) . . ?
C46B C44B C45B 111.3(17) . . ?
C39B C44B H44B 106.8 . . ?
C46B C44B H44B 106.8 . . ?
C45B C44B H44B 106.8 . . ?
C44B C45B H45X 109.5 . . ?
C44B C45B H45Y 109.5 . . ?
H45X C45B H45Y 109.5 . . ?
C44B C45B H45Z 109.5 . . ?
H45X C45B H45Z 109.5 . . ?
H45Y C45B H45Z 109.5 . . ?
C44B C46B H46X 109.5 . . ?
C44B C46B H46Y 109.5 . . ?
H46X C46B H46Y 109.5 . . ?
C44B C46B H46Z 109.5 . . ?
H46X C46B H46Z 109.5 . . ?
H46Y C46B H46Z 109.5 . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.069

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

data_pub_2b
_database_code_depnum_ccdc_archive 'CCDC 1516006'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-01-27 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         '2(C49 H72 Al2 I3 N3), 3(C7 H8)'
_chemical_formula_sum            'C59.50 H84 Al2 I3 N3'
_chemical_formula_weight         1275.95

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'
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'
I I -0.4742 1.8119 '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'

_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                   10.457(2)
_cell_length_b                   19.397(2)
_cell_length_c                   29.510(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.95(2)
_cell_angle_gamma                90
_cell_volume                     5928.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.2125
_cell_measurement_theta_max      26.2925

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.649
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157393
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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             12214
_reflns_number_gt                10632
_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 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0271P)²+8.0058P] 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         12214
_refine_ls_number_parameters     750
_refine_ls_number_restraints     918
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_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
I1 I 0.29279(2) 0.43885(2) 0.81848(2) 0.02656(5) Uani 1 1 d . . . . .
Al1 Al 0.50435(7) 0.51170(4) 0.83059(3) 0.01629(15) Uani 1 1 d . . . . .
I2 I 0.51973(2) 0.55841(2) 0.91207(2) 0.02077(5) Uani 1 1 d . . . . .
Al2 Al 0.51133(7) 0.61793(4) 0.77546(2) 0.01500(15) Uani 1 1 d . . . . .
N2 N 0.4228(2) 0.62543(11) 0.71374(7) 0.0167(4) Uani 1 1 d . . . . .
I3 I 0.75248(2) 0.64181(2) 0.76473(2) 0.02020(5) Uani 1 1 d . . . . .
N3 N 0.46018(19) 0.70644(11) 0.79580(7) 0.0160(4) Uani 1 1 d . . . . .
N1 N 0.6602(2) 0.37866(11) 0.86070(7) 0.0163(4) Uani 1 1 d D U . . .
C1 C 0.6174(2) 0.42287(13) 0.82891(9) 0.0178(5) Uani 1 1 d D U . . .
C2 C 0.6455(3) 0.39489(14) 0.78264(9) 0.0241(6) Uani 1 1 d D U . . .
C5 C 0.5372(3) 0.40505(17) 0.74287(10) 0.0366(8) Uani 1 1 d D U . . .
H5A H 0.563230 0.385411 0.714946 0.055 Uiso 1 1 calc R U . . .
H5B H 0.519936 0.454420 0.738369 0.055 Uiso 1 1 calc R U . . .
H5C H 0.458874 0.381858 0.749758 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7662(3) 0.43304(18) 0.77198(11) 0.0368(8) Uani 1 1 d D U . . .
H6A H 0.788055 0.417430 0.742405 0.055 Uiso 1 1 calc R U . . .
H6B H 0.838488 0.423332 0.795991 0.055 Uiso 1 1 calc R U . . .
H6C H 0.749348 0.482752 0.770722 0.055 Uiso 1 1 calc R U . . .
C3A C 0.6660(5) 0.31761(19) 0.79198(13) 0.0274(10) Uani 0.851(12) 1 d D U P A 1
H3A H 0.584560 0.292023 0.782839 0.033 Uiso 0.851(12) 1 calc R U P A 1
H3B H 0.732594 0.299303 0.774421 0.033 Uiso 0.851(12) 1 calc R U P A 1
C4 C 0.7094(3) 0.30969(13) 0.84310(9) 0.0220(6) Uani 1 1 d D U . . .
C7A C 0.8554(3) 0.3029(3) 0.85624(17) 0.0267(10) Uani 0.851(12) 1 d D U P A 1
H7A H 0.884489 0.259074 0.844634 0.040 Uiso 0.851(12) 1 calc R U P A 1
H7B H 0.876735 0.304049 0.889636 0.040 Uiso 0.851(12) 1 calc R U P A 1
H7C H 0.898727 0.341143 0.842893 0.040 Uiso 0.851(12) 1 calc R U P A 1
C8A C 0.6471(4) 0.24840(18) 0.86282(14) 0.0240(9) Uani 0.851(12) 1 d D U P A 1
H8A H 0.552981 0.252824 0.856495 0.036 Uiso 0.851(12) 1 calc R U P A 1
H8B H 0.673845 0.246633 0.895962 0.036 Uiso 0.851(12) 1 calc R U P A 1
H8C H 0.674095 0.205980 0.848785 0.036 Uiso 0.851(12) 1 calc R U P A 1
C8B C 0.601(3) 0.2556(13) 0.8405(14) 0.052(8) Uani 0.149(12) 1 d D U P A 2
H8X H 0.522450 0.274126 0.822588 0.078 Uiso 0.149(12) 1 calc R U P A 2
H8Y H 0.627563 0.213726 0.825769 0.078 Uiso 0.149(12) 1 calc R U P A 2
H8Z H 0.583412 0.244558 0.871461 0.078 Uiso 0.149(12) 1 calc R U P A 2
C7B C 0.831(3) 0.2829(15) 0.8703(10) 0.041(7) Uani 0.149(12) 1 d D U P A 2
H7X H 0.816092 0.274378 0.901916 0.061 Uiso 0.149(12) 1 calc R U P A 2
H7Y H 0.856323 0.239760 0.856730 0.061 Uiso 0.149(12) 1 calc R U P A 2
H7Z H 0.900042 0.317012 0.870148 0.061 Uiso 0.149(12) 1 calc R U P A 2
C3B C 0.716(3) 0.3256(10) 0.7930(6) 0.038(5) Uani 0.149(12) 1 d D U P A 2
H3X H 0.673634 0.288720 0.773193 0.045 Uiso 0.149(12) 1 calc R U P A 2
H3Y H 0.807166 0.329367 0.787484 0.045 Uiso 0.149(12) 1 calc R U P A 2
C9 C 0.6817(2) 0.39185(13) 0.91021(8) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.7955(2) 0.42733(13) 0.92767(9) 0.0183(5) Uani 1 1 d . . . . .
C11 C 0.8201(3) 0.43749(15) 0.97473(10) 0.0254(6) Uani 1 1 d . . . . .
H11 H 0.895953 0.461619 0.987205 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7379(3) 0.41362(16) 1.00363(9) 0.0254(6) Uani 1 1 d . . . . .
H12 H 0.757131 0.421066 1.035663 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6268(2) 0.37860(14) 0.98582(9) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.570934 0.361657 1.006060 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5948(2) 0.36759(13) 0.93889(9) 0.0171(5) Uani 1 1 d . . . . .
C15 C 0.4649(2) 0.33411(14) 0.92309(9) 0.0214(6) Uani 1 1 d . . . . .
H15 H 0.452454 0.331084 0.888933 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4559(3) 0.26091(15) 0.94285(10) 0.0289(7) Uani 1 1 d . . . . .
H16A H 0.378452 0.237894 0.927433 0.043 Uiso 1 1 calc R U . . .
H16B H 0.450971 0.263925 0.975713 0.043 Uiso 1 1 calc R U . . .
H16C H 0.532606 0.234398 0.937960 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3552(3) 0.37737(17) 0.93785(10) 0.0294(7) Uani 1 1 d . . . . .
H17A H 0.361952 0.424896 0.927171 0.044 Uiso 1 1 calc R U . . .
H17B H 0.361504 0.376985 0.971298 0.044 Uiso 1 1 calc R U . . .
H17C H 0.271936 0.357891 0.924537 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8903(3) 0.45829(15) 0.89861(10) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.866224 0.441409 0.866552 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0301(3) 0.43598(17) 0.91477(11) 0.0328(7) Uani 1 1 d . . . . .
H19A H 1.034239 0.385600 0.916940 0.049 Uiso 1 1 calc R U . . .
H19B H 1.059319 0.456157 0.944863 0.049 Uiso 1 1 calc R U . . .
H19C H 1.085802 0.451960 0.892804 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8812(3) 0.53673(17) 0.89784(14) 0.0429(9) Uani 1 1 d . . . . .
H20A H 0.941308 0.555356 0.878228 0.064 Uiso 1 1 calc R U . . .
H20B H 0.903658 0.554636 0.928977 0.064 Uiso 1 1 calc R U . . .
H20C H 0.792955 0.550624 0.885808 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4380(2) 0.75790(13) 0.76571(9) 0.0186(5) Uani 1 1 d . . . . .
C22 C 0.4229(2) 0.74900(13) 0.71843(9) 0.0199(5) Uani 1 1 d . . . . .
H22 H 0.426236 0.789683 0.700713 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4034(2) 0.68754(13) 0.69406(9) 0.0179(5) Uani 1 1 d . . . . .
C24 C 0.4236(3) 0.83064(14) 0.78198(10) 0.0266(6) Uani 1 1 d . . . . .
H24A H 0.383492 0.859067 0.756435 0.040 Uiso 1 1 calc R U . . .
H24B H 0.508800 0.849377 0.793663 0.040 Uiso 1 1 calc R U . . .
H24C H 0.368982 0.830848 0.806428 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3543(3) 0.69453(14) 0.64368(9) 0.0224(6) Uani 1 1 d . . . . .
H25A H 0.427578 0.696351 0.626314 0.034 Uiso 1 1 calc R U . . .
H25B H 0.303508 0.736969 0.638460 0.034 Uiso 1 1 calc R U . . .
H25C H 0.299765 0.654800 0.633574 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3857(3) 0.56488(13) 0.68575(9) 0.0191(5) Uani 1 1 d . . . . .
C27 C 0.4685(3) 0.53898(14) 0.65632(9) 0.0220(6) Uani 1 1 d . . . . .
C28 C 0.4323(3) 0.47775(15) 0.63259(9) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.488029 0.458323 0.613151 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3177(3) 0.44542(15) 0.63698(10) 0.0326(7) Uani 1 1 d . . . . .
H29 H 0.295758 0.403466 0.621186 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2347(3) 0.47379(15) 0.66428(10) 0.0290(6) Uani 1 1 d . . . . .
H30 H 0.154277 0.451855 0.666055 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2655(3) 0.53366(14) 0.68925(9) 0.0218(6) Uani 1 1 d . . . . .
C32 C 0.1687(3) 0.56568(14) 0.71729(10) 0.0235(6) Uani 1 1 d . . . . .
H32 H 0.216367 0.577698 0.748013 0.028 Uiso 1 1 calc R U . . .
C33 C 0.0584(3) 0.51730(15) 0.72493(11) 0.0290(7) Uani 1 1 d . . . . .
H33A H 0.003184 0.509259 0.695779 0.044 Uiso 1 1 calc R U . . .
H33B H 0.007246 0.538297 0.746719 0.044 Uiso 1 1 calc R U . . .
H33C H 0.094002 0.473316 0.737202 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5925(3) 0.57441(15) 0.64730(9) 0.0234(6) Uani 1 1 d . . . . .
H35 H 0.602795 0.617564 0.665987 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1071(3) 0.63235(15) 0.69605(12) 0.0338(7) Uani 1 1 d . . . . .
H34A H 0.073810 0.624247 0.663795 0.051 Uiso 1 1 calc R U . . .
H34B H 0.172309 0.668956 0.698327 0.051 Uiso 1 1 calc R U . . .
H34C H 0.036113 0.646309 0.712501 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5876(3) 0.59429(17) 0.59692(9) 0.0310(7) Uani 1 1 d . . . . .
H36A H 0.590444 0.552509 0.578419 0.047 Uiso 1 1 calc R U . . .
H36B H 0.661738 0.623646 0.593250 0.047 Uiso 1 1 calc R U . . .
H36C H 0.507445 0.619467 0.586817 0.047 Uiso 1 1 calc R U . . .
C37 C 0.7119(3) 0.52927(16) 0.66095(10) 0.0299(7) Uani 1 1 d . . . . .
H37A H 0.704612 0.487082 0.642503 0.045 Uiso 1 1 calc R U . . .
H37B H 0.717923 0.517211 0.693424 0.045 Uiso 1 1 calc R U . . .
H37C H 0.789454 0.554670 0.655645 0.045 Uiso 1 1 calc R U . . .
C38 C 0.4452(2) 0.72340(13) 0.84292(8) 0.0169(5) Uani 1 1 d . . . . .
C39 C 0.3237(3) 0.71257(14) 0.85665(9) 0.0207(5) Uani 1 1 d . . . . .
C40 C 0.3054(3) 0.73278(14) 0.90060(9) 0.0241(6) Uani 1 1 d . . . . .
H40 H 0.223241 0.726633 0.910320 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4044(3) 0.76152(15) 0.93015(9) 0.0259(6) Uani 1 1 d . . . . .
H41 H 0.390452 0.774956 0.960034 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5238(3) 0.77077(14) 0.91636(9) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.591845 0.789882 0.937270 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5475(3) 0.75287(13) 0.87259(9) 0.0193(5) Uani 1 1 d . . . . .
C44 C 0.6802(3) 0.76601(14) 0.85926(9) 0.0224(6) Uani 1 1 d . . . . .
H44 H 0.675898 0.756388 0.825794 0.027 Uiso 1 1 calc R U . . .
C45 C 0.7798(3) 0.71718(16) 0.88487(10) 0.0306(7) Uani 1 1 d . . . . .
H45A H 0.752196 0.669374 0.878859 0.046 Uiso 1 1 calc R U . . .
H45B H 0.787375 0.726382 0.917790 0.046 Uiso 1 1 calc R U . . .
H45C H 0.863710 0.724454 0.874398 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7239(3) 0.84107(16) 0.86761(11) 0.0322(7) Uani 1 1 d . . . . .
H46A H 0.805312 0.848423 0.855392 0.048 Uiso 1 1 calc R U . . .
H46B H 0.736446 0.850560 0.900543 0.048 Uiso 1 1 calc R U . . .
H46C H 0.657754 0.872125 0.852220 0.048 Uiso 1 1 calc R U . . .
C47 C 0.2104(3) 0.68413(16) 0.82456(10) 0.0263(6) Uani 1 1 d . . . . .
H47 H 0.245504 0.662341 0.798142 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1188(3) 0.7420(2) 0.80548(14) 0.0508(10) Uani 1 1 d . . . . .
H48A H 0.163949 0.773232 0.786917 0.076 Uiso 1 1 calc R U . . .
H48B H 0.090362 0.767777 0.830862 0.076 Uiso 1 1 calc R U . . .
H48C H 0.043592 0.722157 0.786471 0.076 Uiso 1 1 calc R U . . .
C49 C 0.1364(3) 0.62903(16) 0.84669(11) 0.0314(7) Uani 1 1 d . . . . .
H49A H 0.071515 0.608301 0.823525 0.047 Uiso 1 1 calc R U . . .
H49B H 0.093376 0.649916 0.870790 0.047 Uiso 1 1 calc R U . . .
H49C H 0.196407 0.593330 0.860026 0.047 Uiso 1 1 calc R U . . .
C50 C -0.0025(8) 0.5110(4) 0.5245(2) 0.0515(18) Uani 0.5 1 d D . P B -1
C51 C 0.0646(13) 0.4514(6) 0.5213(4) 0.056(3) Uani 0.5 1 d D . P B -1
H54 H 0.090165 0.425294 0.548225 0.067 Uiso 0.5 1 calc R U P B -1
C52 C 0.0968(8) 0.4276(5) 0.4801(3) 0.067(2) Uani 0.5 1 d D . P B -1
H55 H 0.145550 0.386580 0.478591 0.080 Uiso 0.5 1 calc R U P B -1
C53 C 0.055(2) 0.4658(10) 0.4416(5) 0.089(4) Uani 0.5 1 d D . P B -1
H50 H 0.072041 0.449653 0.412529 0.107 Uiso 0.5 1 calc R U P B -1
C54 C -0.0097(10) 0.5271(7) 0.4445(3) 0.087(3) Uani 0.5 1 d D . P B -1
H51 H -0.033293 0.554241 0.417899 0.104 Uiso 0.5 1 calc R U P B -1
C55 C -0.0403(17) 0.5486(9) 0.4856(4) 0.068(4) Uani 0.5 1 d D . P B -1
H52 H -0.088190 0.589911 0.487272 0.082 Uiso 0.5 1 calc R U P B -1
C56 C -0.034(3) 0.5350(12) 0.5693(5) 0.098(8) Uani 0.5 1 d D . P B -1
H56A H -0.082611 0.578379 0.565138 0.147 Uiso 0.5 1 calc R U P B -1
H56B H -0.087341 0.500127 0.582010 0.147 Uiso 0.5 1 calc R U P B -1
H56C H 0.045396 0.542273 0.590372 0.147 Uiso 0.5 1 calc R U P B -1
C50A C 0.4705(5) 0.7076(3) 0.49423(18) 0.0340(14) Uani 0.554(6) 1 d D U P C 1
C51A C 0.3517(8) 0.7004(5) 0.5091(4) 0.036(2) Uani 0.554(6) 1 d D U P C 1
H51A H 0.310770 0.739980 0.519453 0.043 Uiso 0.554(6) 1 calc R U P C 1
C53A C 0.2912(7) 0.6378(4) 0.5093(2) 0.0405(16) Uani 0.554(6) 1 d D U P C 1
H53A H 0.209862 0.634418 0.520027 0.049 Uiso 0.554(6) 1 calc R U P C 1
C52A C 0.3481(7) 0.5792(4) 0.4939(2) 0.0441(17) Uani 0.554(6) 1 d D U P C 1
H52A H 0.306213 0.535725 0.493601 0.053 Uiso 0.554(6) 1 calc R U P C 1
C54A C 0.4648(7) 0.5855(4) 0.4792(2) 0.0392(16) Uani 0.554(6) 1 d D U P C 1
H54A H 0.503420 0.545918 0.467817 0.047 Uiso 0.554(6) 1 calc R U P C 1
C55A C 0.5291(8) 0.6480(4) 0.4804(3) 0.0347(19) Uani 0.554(6) 1 d D U P C 1
H55A H 0.613251 0.650275 0.471723 0.042 Uiso 0.554(6) 1 calc R U P C 1
C56A C 0.5375(8) 0.7751(4) 0.4939(3) 0.0466(19) Uani 0.554(6) 1 d D U P C 1
H56X H 0.619955 0.768938 0.482205 0.070 Uiso 0.554(6) 1 calc R U P C 1
H56Y H 0.483342 0.807448 0.474270 0.070 Uiso 0.554(6) 1 calc R U P C 1
H56Z H 0.553383 0.793435 0.525157 0.070 Uiso 0.554(6) 1 calc R U P C 1
C50B C 0.3852(7) 0.6458(4) 0.4985(2) 0.042(2) Uani 0.446(6) 1 d D U P C 2
C51B C 0.4917(9) 0.6230(6) 0.4804(3) 0.038(2) Uani 0.446(6) 1 d D U P C 2
H51B H 0.495329 0.576614 0.470344 0.046 Uiso 0.446(6) 1 calc R U P C 2
C52B C 0.5911(10) 0.6661(5) 0.4767(3) 0.049(2) Uani 0.446(6) 1 d D U P C 2
H52B H 0.662621 0.649929 0.463085 0.059 Uiso 0.446(6) 1 calc R U P C 2
C53B C 0.5911(9) 0.7323(5) 0.4923(3) 0.052(2) Uani 0.446(6) 1 d D U P C 2
H53B H 0.664894 0.760763 0.491998 0.062 Uiso 0.446(6) 1 calc R U P C 2
C54B C 0.4822(9) 0.7576(5) 0.5084(3) 0.048(2) Uani 0.446(6) 1 d D U P C 2
H54B H 0.477504 0.804738 0.516671 0.058 Uiso 0.446(6) 1 calc R U P C 2
C55B C 0.3812(12) 0.7140(6) 0.5125(6) 0.046(3) Uani 0.446(6) 1 d D U P C 2
H55B H 0.307957 0.730588 0.524877 0.055 Uiso 0.446(6) 1 calc R U P C 2
C56B C 0.2770(13) 0.5972(8) 0.5038(5) 0.087(5) Uani 0.446(6) 1 d D U P C 2
H56L H 0.209412 0.621788 0.517208 0.130 Uiso 0.446(6) 1 calc R U P C 2
H56M H 0.241110 0.578963 0.473764 0.130 Uiso 0.446(6) 1 calc R U P C 2
H56N H 0.309605 0.559038 0.523935 0.130 Uiso 0.446(6) 1 calc R U P C 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
I1 Al1 2.6077(9) . ?
Al1 C1 2.094(3) . ?
Al1 I2 2.5537(8) . ?
Al1 Al2 2.6327(11) . ?
Al2 N3 1.919(2) . ?
Al2 N2 1.931(2) . ?
Al2 I3 2.6258(9) . ?
N2 C23 1.341(3) . ?
N2 C26 1.457(3) . ?
N3 C21 1.335(3) . ?
N3 C38 1.458(3) . ?
N1 C1 1.304(3) . ?
N1 C9 1.470(3) . ?
N1 C4 1.549(3) . ?
C1 C2 1.535(4) . ?
C2 C5 1.527(4) . ?
C2 C6 1.534(4) . ?
C2 C3A 1.534(4) . ?
C2 C3B 1.543(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3A C4 1.522(4) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C4 C7B 1.500(12) . ?
C4 C8A 1.510(4) . ?
C4 C3B 1.522(14) . ?
C4 C7A 1.528(4) . ?
C4 C8B 1.540(13) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C8B H8X 0.9800 . ?
C8B H8Y 0.9800 . ?
C8B H8Z 0.9800 . ?
C7B H7X 0.9800 . ?
C7B H7Y 0.9800 . ?
C7B H7Z 0.9800 . ?
C3B H3X 0.9900 . ?
C3B H3Y 0.9900 . ?
C9 C14 1.405(4) . ?
C9 C10 1.409(3) . ?
C10 C11 1.391(4) . ?
C10 C18 1.521(4) . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.520(3) . ?
C15 C17 1.532(4) . ?
C15 C16 1.543(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.524(4) . ?
C18 C19 1.535(4) . ?
C18 H18 1.0000 . ?
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 1.393(4) . ?
C21 C24 1.505(4) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.511(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.402(4) . ?
C26 C31 1.411(4) . ?
C27 C28 1.404(4) . ?
C27 C35 1.522(4) . ?
C28 C29 1.374(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.526(4) . ?
C32 C33 1.528(4) . ?
C32 C34 1.539(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.530(4) . ?
C35 C37 1.533(4) . ?
C35 H35 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 C39 1.402(4) . ?
C38 C43 1.407(4) . ?
C39 C40 1.393(4) . ?
C39 C47 1.515(4) . ?
C40 C41 1.376(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.515(4) . ?
C44 C45 1.528(4) . ?
C44 C46 1.535(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.519(4) . ?
C47 C48 1.532(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.361(11) . ?
C50 C55 1.373(11) . ?
C50 C56 1.482(13) . ?
C51 C52 1.383(11) . ?
C51 H54 0.9500 . ?
C52 C53 1.376(12) . ?
C52 H55 0.9500 . ?
C53 C54 1.380(12) . ?
C53 H50 0.9500 . ?
C54 C55 1.360(11) . ?
C54 H51 0.9500 . ?
C55 H52 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C50A C51A 1.380(9) . ?
C50A C55A 1.397(8) . ?
C50A C56A 1.485(9) . ?
C51A C53A 1.370(9) . ?
C51A H51A 0.9500 . ?
C53A C52A 1.388(9) . ?
C53A H53A 0.9500 . ?
C52A C54A 1.355(9) . ?
C52A H52A 0.9500 . ?
C54A C55A 1.385(8) . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C56A H56X 0.9800 . ?
C56A H56Y 0.9800 . ?
C56A H56Z 0.9800 . ?
C50B C51B 1.373(10) . ?
C50B C55B 1.388(11) . ?
C50B C56B 1.497(11) . ?
C51B C52B 1.350(10) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.364(10) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.383(10) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.371(11) . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
C56B H56L 0.9800 . ?
C56B H56M 0.9800 . ?
C56B H56N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 I2 110.61(8) . . ?
C1 Al1 I1 91.24(8) . . ?
I2 Al1 I1 105.25(3) . . ?
C1 Al1 Al2 124.44(8) . . ?
I2 Al1 Al2 107.50(3) . . ?
I1 Al1 Al2 115.78(3) . . ?
N3 Al2 N2 96.30(9) . . ?
N3 Al2 I3 101.17(7) . . ?
N2 Al2 I3 102.48(7) . . ?
N3 Al2 Al1 118.30(7) . . ?
N2 Al2 Al1 126.24(7) . . ?
I3 Al2 Al1 108.77(3) . . ?
C23 N2 C26 117.8(2) . . ?
C23 N2 Al2 120.02(17) . . ?
C26 N2 Al2 121.96(16) . . ?
C21 N3 C38 115.7(2) . . ?
C21 N3 Al2 119.41(18) . . ?
C38 N3 Al2 124.86(16) . . ?
C1 N1 C9 126.2(2) . . ?
C1 N1 C4 115.1(2) . . ?
C9 N1 C4 118.14(19) . . ?
N1 C1 C2 108.6(2) . . ?
N1 C1 Al1 131.54(19) . . ?
C2 C1 Al1 119.34(18) . . ?
C5 C2 C6 108.9(3) . . ?
C5 C2 C3A 109.6(3) . . ?
C6 C2 C3A 114.2(3) . . ?
C5 C2 C1 115.2(2) . . ?
C6 C2 C1 106.0(2) . . ?
C3A C2 C1 103.0(2) . . ?
C5 C2 C3B 123.3(11) . . ?
C6 C2 C3B 94.3(12) . . ?
C1 C2 C3B 106.1(6) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3A C2 107.0(3) . . ?
C4 C3A H3A 110.3 . . ?
C2 C3A H3A 110.3 . . ?
C4 C3A H3B 110.3 . . ?
C2 C3A H3B 110.3 . . ?
H3A C3A H3B 108.6 . . ?
C8A C4 C3A 112.1(3) . . ?
C7B C4 C3B 116.2(14) . . ?
C8A C4 C7A 107.7(3) . . ?
C3A C4 C7A 114.3(3) . . ?
C7B C4 C8B 110.8(14) . . ?
C3B C4 C8B 102.9(14) . . ?
C7B C4 N1 114.6(10) . . ?
C8A C4 N1 111.7(2) . . ?
C3A C4 N1 100.2(2) . . ?
C3B C4 N1 102.3(6) . . ?
C7A C4 N1 110.9(3) . . ?
C8B C4 N1 109.2(10) . . ?
C4 C7A H7A 109.5 . . ?
C4 C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C4 C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C4 C8A H8A 109.5 . . ?
C4 C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C4 C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C4 C8B H8X 109.5 . . ?
C4 C8B H8Y 109.5 . . ?
H8X C8B H8Y 109.5 . . ?
C4 C8B H8Z 109.5 . . ?
H8X C8B H8Z 109.5 . . ?
H8Y C8B H8Z 109.5 . . ?
C4 C7B H7X 109.5 . . ?
C4 C7B H7Y 109.5 . . ?
H7X C7B H7Y 109.5 . . ?
C4 C7B H7Z 109.5 . . ?
H7X C7B H7Z 109.5 . . ?
H7Y C7B H7Z 109.5 . . ?
C4 C3B C2 106.5(9) . . ?
C4 C3B H3X 110.4 . . ?
C2 C3B H3X 110.4 . . ?
C4 C3B H3Y 110.4 . . ?
C2 C3B H3Y 110.4 . . ?
H3X C3B H3Y 108.6 . . ?
C14 C9 C10 121.8(2) . . ?
C14 C9 N1 121.2(2) . . ?
C10 C9 N1 117.0(2) . . ?
C11 C10 C9 117.7(2) . . ?
C11 C10 C18 117.5(2) . . ?
C9 C10 C18 124.8(2) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 117.4(2) . . ?
C13 C14 C15 116.8(2) . . ?
C9 C14 C15 125.6(2) . . ?
C14 C15 C17 110.6(2) . . ?
C14 C15 C16 112.1(2) . . ?
C17 C15 C16 108.0(2) . . ?
C14 C15 H15 108.7 . . ?
C17 C15 H15 108.7 . . ?
C16 C15 H15 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C20 111.0(2) . . ?
C10 C18 C19 112.4(2) . . ?
C20 C18 C19 109.9(2) . . ?
C10 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
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 . . ?
N3 C21 C22 124.0(2) . . ?
N3 C21 C24 120.3(2) . . ?
C22 C21 C24 115.7(2) . . ?
C23 C22 C21 127.7(2) . . ?
C23 C22 H22 116.1 . . ?
C21 C22 H22 116.1 . . ?
N2 C23 C22 122.9(2) . . ?
N2 C23 C25 121.2(2) . . ?
C22 C23 C25 115.9(2) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 121.6(2) . . ?
C27 C26 N2 120.0(2) . . ?
C31 C26 N2 118.3(2) . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C35 124.1(2) . . ?
C28 C27 C35 118.2(3) . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 117.6(3) . . ?
C30 C31 C32 120.3(2) . . ?
C26 C31 C32 122.0(2) . . ?
C31 C32 C33 113.7(2) . . ?
C31 C32 C34 113.1(2) . . ?
C33 C32 C34 107.1(2) . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C35 C36 111.6(2) . . ?
C27 C35 C37 112.3(2) . . ?
C36 C35 C37 108.4(2) . . ?
C27 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 121.5(2) . . ?
C39 C38 N3 117.6(2) . . ?
C43 C38 N3 120.8(2) . . ?
C40 C39 C38 118.3(2) . . ?
C40 C39 C47 119.2(2) . . ?
C38 C39 C47 122.4(2) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 121.8(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 117.5(2) . . ?
C42 C43 C44 119.0(2) . . ?
C38 C43 C44 123.5(2) . . ?
C43 C44 C45 110.7(2) . . ?
C43 C44 C46 112.4(2) . . ?
C45 C44 C46 109.9(2) . . ?
C43 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 C49 112.9(2) . . ?
C39 C47 C48 111.0(3) . . ?
C49 C47 C48 110.1(2) . . ?
C39 C47 H47 107.6 . . ?
C49 C47 H47 107.6 . . ?
C48 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 118.9(9) . . ?
C51 C50 C56 120.8(9) . . ?
C55 C50 C56 120.4(10) . . ?
C50 C51 C52 122.4(10) . . ?
C50 C51 H54 118.8 . . ?
C52 C51 H54 118.8 . . ?
C53 C52 C51 117.4(11) . . ?
C53 C52 H55 121.3 . . ?
C51 C52 H55 121.3 . . ?
C52 C53 C54 120.8(12) . . ?
C52 C53 H50 119.6 . . ?
C54 C53 H50 119.6 . . ?
C55 C54 C53 120.0(11) . . ?
C55 C54 H51 120.0 . . ?
C53 C54 H51 120.0 . . ?
C54 C55 C50 120.4(11) . . ?
C54 C55 H52 119.8 . . ?
C50 C55 H52 119.8 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51A C50A C55A 117.4(6) . . ?
C51A C50A C56A 122.5(6) . . ?
C55A C50A C56A 120.1(6) . . ?
C53A C51A C50A 121.9(8) . . ?
C53A C51A H51A 119.1 . . ?
C50A C51A H51A 119.1 . . ?
C51A C53A C52A 120.3(7) . . ?
C51A C53A H53A 119.8 . . ?
C52A C53A H53A 119.8 . . ?
C54A C52A C53A 118.5(7) . . ?
C54A C52A H52A 120.8 . . ?
C53A C52A H52A 120.8 . . ?
C52A C54A C55A 121.8(7) . . ?
C52A C54A H54A 119.1 . . ?
C55A C54A H54A 119.1 . . ?
C54A C55A C50A 120.1(7) . . ?
C54A C55A H55A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
C50A C56A H56X 109.5 . . ?
C50A C56A H56Y 109.5 . . ?
H56X C56A H56Y 109.5 . . ?
C50A C56A H56Z 109.5 . . ?
H56X C56A H56Z 109.5 . . ?
H56Y C56A H56Z 109.5 . . ?
C51B C50B C55B 118.8(8) . . ?
C51B C50B C56B 120.2(10) . . ?
C55B C50B C56B 121.0(10) . . ?
C52B C51B C50B 120.5(9) . . ?
C52B C51B H51B 119.8 . . ?
C50B C51B H51B 119.8 . . ?
C51B C52B C53B 121.3(9) . . ?
C51B C52B H52B 119.3 . . ?
C53B C52B H52B 119.3 . . ?
C52B C53B C54B 119.2(8) . . ?
C52B C53B H53B 120.4 . . ?
C54B C53B H53B 120.4 . . ?
C55B C54B C53B 119.5(9) . . ?
C55B C54B H54B 120.3 . . ?
C53B C54B H54B 120.3 . . ?
C54B C55B C50B 120.5(10) . . ?
C54B C55B H55B 119.8 . . ?
C50B C55B H55B 119.8 . . ?
C50B C56B H56L 109.5 . . ?
C50B C56B H56M 109.5 . . ?
H56L C56B H56M 109.5 . . ?
C50B C56B H56N 109.5 . . ?
H56L C56B H56N 109.5 . . ?
H56M C56B H56N 109.5 . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_pub_1b
_database_code_depnum_ccdc_archive 'CCDC 1516682'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/5
_shelx_SHELXL_version_number     2016/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H31 Al I3 N'
_chemical_formula_sum            'C20 H31 Al I3 N'
_chemical_formula_weight         693.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 '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                   9.092(2)
_cell_length_b                   17.918(3)
_cell_length_c                   15.271(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.99(2)
_cell_angle_gamma                90
_cell_volume                     2478.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.178
_cell_measurement_theta_max      21.297

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.028
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72237
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_max         21.375
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5700
_reflns_number_gt                5054
_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 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2016/5 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0084P)²+2.1146P] 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         5700
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0310
_refine_ls_wR_factor_gt          0.0295
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_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 0.53903(6) 0.24453(3) 0.66939(4) 0.01173(11) Uani 1 1 d . . . . .
I1 I 0.47052(2) 0.12788(2) 0.58118(2) 0.02221(4) Uani 1 1 d . . . . .
I2 I 0.72507(2) 0.21188(2) 0.79783(2) 0.01858(3) Uani 1 1 d . . . . .
I3 I 0.65551(2) 0.33244(2) 0.56673(2) 0.01681(3) Uani 1 1 d . . . . .
C1 C 0.37361(19) 0.28338(10) 0.74023(11) 0.0098(3) Uani 1 1 d . . . . .
C2 C 0.2589(2) 0.23426(10) 0.78015(12) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.1760(2) 0.29002(10) 0.83551(12) 0.0136(4) Uani 1 1 d . . . . .
H3A H 0.082157 0.305677 0.803004 0.016 Uiso 1 1 calc R U . . .
H3B H 0.153550 0.266781 0.891631 0.016 Uiso 1 1 calc R U . . .
C4 C 0.27807(19) 0.35702(10) 0.85287(12) 0.0112(4) Uani 1 1 d . . . . .
N1 N 0.36868(15) 0.35069(8) 0.77225(9) 0.0082(3) Uani 1 1 d . . . . .
C5 C 0.3808(2) 0.34573(11) 0.93709(12) 0.0158(4) Uani 1 1 d . . . . .
H5A H 0.443431 0.301959 0.930290 0.024 Uiso 1 1 calc R U . . .
H5B H 0.321500 0.338009 0.986927 0.024 Uiso 1 1 calc R U . . .
H5C H 0.443030 0.390014 0.947802 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1516(2) 0.20272(11) 0.70535(14) 0.0195(4) Uani 1 1 d . . . . .
H7A H 0.114942 0.243508 0.666623 0.029 Uiso 1 1 calc R U . . .
H7B H 0.068261 0.178450 0.730451 0.029 Uiso 1 1 calc R U . . .
H7C H 0.203373 0.166186 0.671471 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2018(2) 0.43220(10) 0.85546(12) 0.0143(4) Uani 1 1 d . . . . .
H6A H 0.135892 0.438830 0.801743 0.021 Uiso 1 1 calc R U . . .
H6B H 0.276056 0.471976 0.859581 0.021 Uiso 1 1 calc R U . . .
H6C H 0.144140 0.434364 0.906720 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3282(2) 0.16833(11) 0.83342(14) 0.0198(4) Uani 1 1 d . . . . .
H8A H 0.385784 0.137740 0.795606 0.030 Uiso 1 1 calc R U . . .
H8B H 0.249913 0.137898 0.855560 0.030 Uiso 1 1 calc R U . . .
H8C H 0.393114 0.187346 0.883022 0.030 Uiso 1 1 calc R U . . .
C9 C 0.42221(19) 0.41616(9) 0.72696(11) 0.0085(3) Uani 1 1 d . . . . .
C10 C 0.55516(19) 0.45190(10) 0.75511(12) 0.0105(4) Uani 1 1 d . . . . .
C11 C 0.5974(2) 0.51206(10) 0.70514(13) 0.0146(4) Uani 1 1 d . . . . .
H11 H 0.686334 0.537770 0.723007 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5136(2) 0.53534(10) 0.63041(13) 0.0163(4) Uani 1 1 d . . . . .
H12 H 0.546418 0.575582 0.596603 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3814(2) 0.49983(10) 0.60485(12) 0.0142(4) Uani 1 1 d . . . . .
H13 H 0.324129 0.516222 0.553425 0.017 Uiso 1 1 calc R U . . .
C14 C 0.33072(19) 0.44056(10) 0.65309(12) 0.0106(4) Uani 1 1 d . . . . .
C15 C 0.1801(2) 0.40718(10) 0.62414(12) 0.0137(4) Uani 1 1 d . . . . .
H15 H 0.154969 0.370775 0.670196 0.016 Uiso 1 1 calc R U . . .
C16 C 0.0597(2) 0.46762(11) 0.61683(14) 0.0195(4) Uani 1 1 d . . . . .
H16A H 0.079759 0.503067 0.570466 0.029 Uiso 1 1 calc R U . . .
H16B H 0.059470 0.494085 0.672983 0.029 Uiso 1 1 calc R U . . .
H16C H -0.036803 0.444260 0.602394 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1823(2) 0.36467(12) 0.53722(14) 0.0244(5) Uani 1 1 d . . . . .
H17A H 0.205273 0.399330 0.490661 0.037 Uiso 1 1 calc R U . . .
H17B H 0.085406 0.341998 0.521900 0.037 Uiso 1 1 calc R U . . .
H17C H 0.257736 0.325506 0.543485 0.037 Uiso 1 1 calc R U . . .
C18 C 0.65378(19) 0.42941(11) 0.83576(12) 0.0129(4) Uani 1 1 d . . . . .
H18 H 0.617290 0.380919 0.858003 0.015 Uiso 1 1 calc R U . . .
C19 C 0.8149(2) 0.41929(12) 0.81535(13) 0.0182(4) Uani 1 1 d . . . . .
H19A H 0.818877 0.385960 0.764732 0.027 Uiso 1 1 calc R U . . .
H19B H 0.871959 0.397559 0.866504 0.027 Uiso 1 1 calc R U . . .
H19C H 0.856808 0.467907 0.801781 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6461(2) 0.48859(12) 0.90825(13) 0.0204(4) Uani 1 1 d . . . . .
H20A H 0.688979 0.535438 0.889281 0.031 Uiso 1 1 calc R U . . .
H20B H 0.701493 0.471135 0.962279 0.031 Uiso 1 1 calc R U . . .
H20C H 0.542765 0.496895 0.919341 0.031 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 C1 2.0494(19) . ?
Al1 I3 2.5197(6) . ?
Al1 I1 2.5347(7) . ?
Al1 I2 2.5443(8) . ?
C1 N1 1.304(2) . ?
C1 C2 1.531(2) . ?
C2 C8 1.538(3) . ?
C2 C7 1.543(3) . ?
C2 C3 1.546(3) . ?
C3 C4 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.517(2) . ?
C4 C5 1.536(3) . ?
C4 N1 1.544(2) . ?
N1 C9 1.466(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.402(2) . ?
C9 C14 1.412(2) . ?
C10 C11 1.394(3) . ?
C10 C18 1.514(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.525(2) . ?
C15 C17 1.532(3) . ?
C15 C16 1.537(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.535(2) . ?
C18 C20 1.539(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 I3 118.91(6) . . ?
C1 Al1 I1 113.76(6) . . ?
I3 Al1 I1 106.38(2) . . ?
C1 Al1 I2 98.07(5) . . ?
I3 Al1 I2 109.64(2) . . ?
I1 Al1 I2 109.65(2) . . ?
N1 C1 C2 109.60(15) . . ?
N1 C1 Al1 124.27(13) . . ?
C2 C1 Al1 124.85(13) . . ?
C1 C2 C8 112.96(15) . . ?
C1 C2 C7 108.93(15) . . ?
C8 C2 C7 108.29(16) . . ?
C1 C2 C3 103.14(14) . . ?
C8 C2 C3 113.82(16) . . ?
C7 C2 C3 109.54(15) . . ?
C4 C3 C2 106.59(14) . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C6 C4 C3 115.51(15) . . ?
C6 C4 C5 109.95(15) . . ?
C3 C4 C5 110.98(15) . . ?
C6 C4 N1 111.27(14) . . ?
C3 C4 N1 99.33(14) . . ?
C5 C4 N1 109.29(14) . . ?
C1 N1 C9 122.65(15) . . ?
C1 N1 C4 113.91(14) . . ?
C9 N1 C4 122.64(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 122.41(16) . . ?
C10 C9 N1 122.24(15) . . ?
C14 C9 N1 115.34(15) . . ?
C11 C10 C9 117.16(17) . . ?
C11 C10 C18 118.66(16) . . ?
C9 C10 C18 124.18(16) . . ?
C12 C11 C10 121.86(17) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.80(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 121.29(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 117.37(16) . . ?
C13 C14 C15 118.40(16) . . ?
C9 C14 C15 124.22(16) . . ?
C14 C15 C17 111.52(16) . . ?
C14 C15 C16 111.14(15) . . ?
C17 C15 C16 110.52(16) . . ?
C14 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 112.00(15) . . ?
C10 C18 C20 109.93(15) . . ?
C19 C18 C20 109.36(15) . . ?
C10 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
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 . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.075

