# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_FO7015
_database_code_depnum_ccdc_archive 'CCDC 1985148'
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 Al2 N4'
_chemical_formula_sum            'C58 H82 Al2 N4'
_chemical_formula_weight         889.24

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      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                   13.7426(2)
_cell_length_b                   17.5278(3)
_cell_length_c                   22.4882(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.024(1)
_cell_angle_gamma                90
_cell_volume                     5231.74(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    41307
_cell_measurement_theta_min      1.875
_cell_measurement_theta_max      27.441

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41307
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.875
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11916
_reflns_number_gt                9948
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0330P)²+4.4538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11916
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.65394(3) 0.37880(3) 0.31426(2) 0.01740(10) Uani 1 1 d . . . . .
Al2 Al 0.55110(3) 0.24939(3) 0.31187(2) 0.01763(10) Uani 1 1 d . . . . .
N1 N 0.76578(10) 0.41826(8) 0.37431(6) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.67097(10) 0.43816(8) 0.24618(6) 0.0195(3) Uani 1 1 d . . . . .
N3 N 0.52522(9) 0.35224(8) 0.31227(6) 0.0181(3) Uani 1 1 d . . . . .
N4 N 0.52147(10) 0.17641(8) 0.36524(6) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.83325(12) 0.37441(9) 0.42367(7) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.92207(12) 0.34491(10) 0.41242(8) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.99056(14) 0.30806(11) 0.46062(9) 0.0316(4) Uani 1 1 d . . . . .
H3A H 1.050867 0.287816 0.453779 0.038 Uiso 1 1 calc R U . . .
C4 C 0.97283(14) 0.30038(11) 0.51767(9) 0.0333(4) Uani 1 1 d . . . . .
H4A H 1.020645 0.275264 0.549832 0.040 Uiso 1 1 calc R U . . .
C5 C 0.88546(14) 0.32924(11) 0.52810(8) 0.0307(4) Uani 1 1 d . . . . .
H5A H 0.873243 0.323142 0.567521 0.037 Uiso 1 1 calc R U . . .
C6 C 0.81444(13) 0.36732(10) 0.48180(8) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.94766(13) 0.35361(11) 0.35104(9) 0.0293(4) Uani 1 1 d . . . . .
H7A H 0.887793 0.376187 0.321081 0.035 Uiso 1 1 calc R U . . .
C8 C 1.03726(16) 0.40756(15) 0.35579(11) 0.0486(6) Uani 1 1 d . . . . .
H8A H 1.021414 0.457733 0.370070 0.073 Uiso 1 1 calc R U . . .
H8B H 1.050672 0.412722 0.315247 0.073 Uiso 1 1 calc R U . . .
H8C H 1.096941 0.386670 0.385076 0.073 Uiso 1 1 calc R U . . .
C9 C 0.96875(17) 0.27605(13) 0.32635(10) 0.0425(5) Uani 1 1 d . . . . .
H9A H 0.909377 0.243293 0.321308 0.064 Uiso 1 1 calc R U . . .
H9B H 1.026429 0.252286 0.355416 0.064 Uiso 1 1 calc R U . . .
H9C H 0.984016 0.282710 0.286445 0.064 Uiso 1 1 calc R U . . .
C10 C 0.72283(13) 0.40138(11) 0.49678(8) 0.0278(4) Uani 1 1 d . . . . .
H10A H 0.685324 0.431635 0.460327 0.033 Uiso 1 1 calc R U . . .
C11 C 0.75184(16) 0.45533(13) 0.55218(9) 0.0396(5) Uani 1 1 d . . . . .
H11A H 0.800550 0.492997 0.545384 0.059 Uiso 1 1 calc R U . . .
H11B H 0.782027 0.425878 0.589438 0.059 Uiso 1 1 calc R U . . .
H11C H 0.691502 0.481616 0.557146 0.059 Uiso 1 1 calc R U . . .
C12 C 0.65327(17) 0.33853(13) 0.50824(12) 0.0494(6) Uani 1 1 d . . . . .
H12A H 0.632360 0.306343 0.471500 0.074 Uiso 1 1 calc R U . . .
H12B H 0.593681 0.361463 0.517309 0.074 Uiso 1 1 calc R U . . .
H12C H 0.689032 0.307350 0.543285 0.074 Uiso 1 1 calc R U . . .
C13 C 0.79552(12) 0.49112(9) 0.36948(7) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.76846(12) 0.53228(9) 0.31532(8) 0.0225(3) Uani 1 1 d . . . . .
H14A H 0.783104 0.585329 0.318329 0.027 Uiso 1 1 calc R U . . .
C15 C 0.72144(12) 0.50423(9) 0.25601(7) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.73728(14) 0.55313(11) 0.20426(8) 0.0299(4) Uani 1 1 d . . . . .
H16A H 0.692016 0.536195 0.165289 0.045 Uiso 1 1 calc R U . . .
H16B H 0.807311 0.548525 0.202025 0.045 Uiso 1 1 calc R U . . .
H16C H 0.722810 0.606488 0.211786 0.045 Uiso 1 1 calc R U . . .
C17 C 0.86371(14) 0.53063(10) 0.42460(8) 0.0296(4) Uani 1 1 d . . . . .
H17A H 0.830365 0.532645 0.458165 0.044 Uiso 1 1 calc R U . . .
H17B H 0.877901 0.582608 0.413154 0.044 Uiso 1 1 calc R U . . .
H17C H 0.927012 0.502204 0.438156 0.044 Uiso 1 1 calc R U . . .
C18 C 0.62935(12) 0.41603(9) 0.18175(7) 0.0212(3) Uani 1 1 d . . . . .
C19 C 0.53674(13) 0.44716(10) 0.14820(8) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.50412(14) 0.42992(11) 0.08559(8) 0.0306(4) Uani 1 1 d . . . . .
H20A H 0.442292 0.450678 0.061972 0.037 Uiso 1 1 calc R U . . .
C21 C 0.55944(15) 0.38351(12) 0.05719(8) 0.0340(4) Uani 1 1 d . . . . .
H21A H 0.536103 0.373145 0.014383 0.041 Uiso 1 1 calc R U . . .
C22 C 0.64891(14) 0.35207(11) 0.09107(8) 0.0298(4) Uani 1 1 d . . . . .
H22A H 0.686005 0.319419 0.071303 0.036 Uiso 1 1 calc R U . . .
C23 C 0.68571(13) 0.36740(10) 0.15368(8) 0.0238(3) Uani 1 1 d . . . . .
C24 C 0.47308(14) 0.50042(11) 0.17609(9) 0.0315(4) Uani 1 1 d . . . . .
H24A H 0.496404 0.495509 0.221892 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4842(2) 0.58384(14) 0.15963(16) 0.0663(8) Uani 1 1 d . . . . .
H25A H 0.553667 0.600484 0.177597 0.099 Uiso 1 1 calc R U . . .
H25B H 0.438096 0.615288 0.175970 0.099 Uiso 1 1 calc R U . . .
H25C H 0.467878 0.589328 0.114765 0.099 Uiso 1 1 calc R U . . .
C26 C 0.36089(14) 0.48207(13) 0.15670(9) 0.0385(5) Uani 1 1 d . . . . .
H26A H 0.351013 0.427389 0.162121 0.058 Uiso 1 1 calc R U . . .
H26B H 0.333405 0.495770 0.113337 0.058 Uiso 1 1 calc R U . . .
H26C H 0.326102 0.511244 0.182181 0.058 Uiso 1 1 calc R U . . .
C27 C 0.78743(13) 0.33447(10) 0.18800(8) 0.0264(4) Uani 1 1 d . . . . .
H27A H 0.794091 0.340249 0.233123 0.032 Uiso 1 1 calc R U . . .
C28 C 0.79599(19) 0.25018(13) 0.17478(13) 0.0566(7) Uani 1 1 d . . . . .
H28A H 0.862035 0.231254 0.197967 0.085 Uiso 1 1 calc R U . . .
H28B H 0.788574 0.242837 0.130627 0.085 Uiso 1 1 calc R U . . .
H28C H 0.742874 0.222007 0.187208 0.085 Uiso 1 1 calc R U . . .
C29 C 0.87318(16) 0.37842(15) 0.17269(13) 0.0562(7) Uani 1 1 d . . . . .
H29A H 0.937655 0.355526 0.194418 0.084 Uiso 1 1 calc R U . . .
H29B H 0.871209 0.431683 0.185569 0.084 Uiso 1 1 calc R U . . .
H29C H 0.865950 0.376372 0.128203 0.084 Uiso 1 1 calc R U . . .
C30 C 0.43337(11) 0.39261(9) 0.30484(7) 0.0195(3) Uani 1 1 d . . . . .
C31 C 0.33790(12) 0.35840(10) 0.27631(7) 0.0226(3) Uani 1 1 d . . . . .
C32 C 0.24968(13) 0.40066(11) 0.26969(8) 0.0283(4) Uani 1 1 d . . . . .
H32A H 0.186959 0.377156 0.250881 0.034 Uiso 1 1 calc R U . . .
C33 C 0.24993(13) 0.47496(11) 0.28931(8) 0.0308(4) Uani 1 1 d . . . . .
H33A H 0.188671 0.502351 0.284261 0.037 Uiso 1 1 calc R U . . .
C34 C 0.34126(13) 0.50877(10) 0.31651(8) 0.0273(4) Uani 1 1 d . . . . .
H34A H 0.342197 0.560278 0.329808 0.033 Uiso 1 1 calc R U . . .
C35 C 0.43240(12) 0.46964(10) 0.32512(7) 0.0223(3) Uani 1 1 d . . . . .
C36 C 0.32679(12) 0.27810(10) 0.24948(8) 0.0268(4) Uani 1 1 d . . . . .
H36A H 0.385488 0.247668 0.273424 0.032 Uiso 1 1 calc R U . . .
C37 C 0.23034(14) 0.23602(13) 0.25416(11) 0.0420(5) Uani 1 1 d . . . . .
H37A H 0.219961 0.243986 0.295213 0.063 Uiso 1 1 calc R U . . .
H37B H 0.237485 0.181337 0.247266 0.063 Uiso 1 1 calc R U . . .
H37C H 0.172348 0.256048 0.222970 0.063 Uiso 1 1 calc R U . . .
C38 C 0.33165(15) 0.27797(12) 0.18236(8) 0.0367(4) Uani 1 1 d . . . . .
H38A H 0.393809 0.303099 0.179190 0.055 Uiso 1 1 calc R U . . .
H38B H 0.273386 0.305490 0.157109 0.055 Uiso 1 1 calc R U . . .
H38C H 0.330859 0.225251 0.167736 0.055 Uiso 1 1 calc R U . . .
C39 C 0.52600(13) 0.51261(10) 0.36024(8) 0.0258(4) Uani 1 1 d . . . . .
H39A H 0.586195 0.482014 0.357677 0.031 Uiso 1 1 calc R U . . .
C40 C 0.52681(15) 0.51902(12) 0.42807(9) 0.0362(4) Uani 1 1 d . . . . .
H40A H 0.521168 0.468005 0.444699 0.054 Uiso 1 1 calc R U . . .
H40B H 0.469817 0.550409 0.432041 0.054 Uiso 1 1 calc R U . . .
H40C H 0.589965 0.542756 0.451013 0.054 Uiso 1 1 calc R U . . .
C41 C 0.53733(16) 0.59223(11) 0.33541(10) 0.0399(5) Uani 1 1 d . . . . .
H41A H 0.537906 0.588632 0.292017 0.060 Uiso 1 1 calc R U . . .
H41B H 0.600651 0.614986 0.359148 0.060 Uiso 1 1 calc R U . . .
H41C H 0.480708 0.624214 0.339130 0.060 Uiso 1 1 calc R U . . .
C42 C 0.53381(12) 0.17301(9) 0.24579(7) 0.0209(3) Uani 1 1 d . . . . .
C43 C 0.49837(12) 0.10581(9) 0.27179(7) 0.0221(3) Uani 1 1 d . . . . .
H43A H 0.479896 0.060940 0.247822 0.027 Uiso 1 1 calc R U . . .
C44 C 0.49221(12) 0.10855(9) 0.33113(7) 0.0210(3) Uani 1 1 d . . . . .
C45 C 0.45178(14) 0.04322(10) 0.36073(8) 0.0286(4) Uani 1 1 d . . . . .
H45A H 0.431512 0.001767 0.330841 0.043 Uiso 1 1 calc R U . . .
H45B H 0.393298 0.060396 0.374459 0.043 Uiso 1 1 calc R U . . .
H45C H 0.504140 0.024872 0.396220 0.043 Uiso 1 1 calc R U . . .
C46 C 0.54204(14) 0.17603(11) 0.18754(8) 0.0277(4) Uani 1 1 d . . . . .
C47 C 0.53354(12) 0.17192(9) 0.43056(7) 0.0204(3) Uani 1 1 d . . . . .
C48 C 0.61907(13) 0.13451(10) 0.46765(8) 0.0243(3) Uani 1 1 d . . . . .
C49 C 0.63062(15) 0.13026(11) 0.53097(8) 0.0320(4) Uani 1 1 d . . . . .
H49A H 0.687877 0.105045 0.556056 0.038 Uiso 1 1 calc R U . . .
C50 C 0.56065(15) 0.16190(12) 0.55805(8) 0.0347(4) Uani 1 1 d . . . . .
H50A H 0.570257 0.159033 0.601376 0.042 Uiso 1 1 calc R U . . .
C51 C 0.47683(14) 0.19765(11) 0.52180(8) 0.0310(4) Uani 1 1 d . . . . .
H51A H 0.428794 0.219297 0.540583 0.037 Uiso 1 1 calc R U . . .
C52 C 0.46093(12) 0.20277(10) 0.45785(8) 0.0246(3) Uani 1 1 d . . . . .
C53 C 0.69865(13) 0.09953(10) 0.44004(8) 0.0273(4) Uani 1 1 d . . . . .
H53A H 0.669378 0.095898 0.394527 0.033 Uiso 1 1 calc R U . . .
C54 C 0.72847(16) 0.01890(11) 0.46408(9) 0.0369(5) Uani 1 1 d . . . . .
H54A H 0.667923 -0.012806 0.457852 0.055 Uiso 1 1 calc R U . . .
H54B H 0.762569 0.021168 0.508094 0.055 Uiso 1 1 calc R U . . .
H54C H 0.774028 -0.003302 0.441684 0.055 Uiso 1 1 calc R U . . .
C55 C 0.79142(14) 0.15127(12) 0.45122(9) 0.0356(4) Uani 1 1 d . . . . .
H55A H 0.771795 0.201129 0.432155 0.053 Uiso 1 1 calc R U . . .
H55B H 0.841843 0.127974 0.433062 0.053 Uiso 1 1 calc R U . . .
H55C H 0.819992 0.157818 0.495607 0.053 Uiso 1 1 calc R U . . .
C56 C 0.36464(13) 0.23993(11) 0.42034(8) 0.0292(4) Uani 1 1 d . . . . .
H56A H 0.365160 0.237314 0.376000 0.035 Uiso 1 1 calc R U . . .
C57 C 0.35753(16) 0.32371(12) 0.43679(10) 0.0410(5) Uani 1 1 d . . . . .
H57A H 0.417495 0.350841 0.432171 0.061 Uiso 1 1 calc R U . . .
H57B H 0.353268 0.327859 0.479497 0.061 Uiso 1 1 calc R U . . .
H57C H 0.297248 0.346318 0.409272 0.061 Uiso 1 1 calc R U . . .
C58 C 0.27167(15) 0.19573(15) 0.42761(12) 0.0504(6) Uani 1 1 d . . . . .
H58A H 0.276914 0.142259 0.416083 0.076 Uiso 1 1 calc R U . . .
H58B H 0.210649 0.218293 0.400840 0.076 Uiso 1 1 calc R U . . .
H58C H 0.268235 0.198479 0.470547 0.076 Uiso 1 1 calc R U . . .
H1AL H 0.6769(13) 0.2863(10) 0.3167(8) 0.021(5) Uiso 1 1 d . . . . .
H46A H 0.5639(15) 0.2211(12) 0.1703(9) 0.028(5) Uiso 1 1 d . . . . .
H46B H 0.5251(15) 0.1314(12) 0.1593(9) 0.033(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N3 1.8185(13) . ?
Al1 N1 1.8942(14) . ?
Al1 N2 1.9149(14) . ?
Al1 Al2 2.6655(7) . ?
Al1 H1AL 1.650(18) . ?
Al2 N3 1.8378(14) . ?
Al2 N4 1.8698(14) . ?
Al2 C42 1.9683(16) . ?
Al2 H1AL 1.823(18) . ?
N1 C13 1.354(2) . ?
N1 C1 1.466(2) . ?
N2 C15 1.338(2) . ?
N2 C18 1.465(2) . ?
N3 C30 1.4188(19) . ?
N4 C44 1.416(2) . ?
N4 C47 1.437(2) . ?
C1 C6 1.402(2) . ?
C1 C2 1.408(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.518(2) . ?
C3 C4 1.373(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5A 0.9500 . ?
C6 C10 1.508(2) . ?
C7 C9 1.525(3) . ?
C7 C8 1.534(3) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.524(3) . ?
C10 C11 1.532(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.381(2) . ?
C13 C17 1.514(2) . ?
C14 C15 1.411(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.506(2) . ?
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 C23 1.406(2) . ?
C18 C19 1.410(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.521(3) . ?
C20 C21 1.378(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(2) . ?
C22 H22A 0.9500 . ?
C23 C27 1.524(2) . ?
C24 C26 1.524(3) . ?
C24 C25 1.526(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(3) . ?
C27 C29 1.520(3) . ?
C27 H27A 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 C35 1.426(2) . ?
C30 C31 1.434(2) . ?
C31 C32 1.395(2) . ?
C31 C36 1.523(2) . ?
C32 C33 1.375(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.397(2) . ?
C34 H34A 0.9500 . ?
C35 C39 1.523(2) . ?
C36 C38 1.528(3) . ?
C36 C37 1.544(3) . ?
C36 H36A 1.0000 . ?
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 C41 1.526(3) . ?
C39 C40 1.527(3) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C46 1.345(2) . ?
C42 C43 1.454(2) . ?
C43 C44 1.360(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.502(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.96(2) . ?
C46 H46B 1.00(2) . ?
C47 C52 1.408(2) . ?
C47 C48 1.414(2) . ?
C48 C49 1.393(2) . ?
C48 C53 1.520(2) . ?
C49 C50 1.381(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.377(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.401(2) . ?
C51 H51A 0.9500 . ?
C52 C56 1.519(2) . ?
C53 C54 1.531(3) . ?
C53 C55 1.531(3) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.524(3) . ?
C56 C58 1.539(3) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N3 Al1 N1 135.67(6) . . ?
N3 Al1 N2 116.05(6) . . ?
N1 Al1 N2 97.28(6) . . ?
N3 Al1 Al2 43.48(4) . . ?
N1 Al1 Al2 130.77(5) . . ?
N2 Al1 Al2 128.34(5) . . ?
N3 Al1 H1AL 85.7(6) . . ?
N1 Al1 H1AL 102.8(6) . . ?
N2 Al1 H1AL 119.9(6) . . ?
Al2 Al1 H1AL 42.3(6) . . ?
N3 Al2 N4 126.38(6) . . ?
N3 Al2 C42 133.26(7) . . ?
N4 Al2 C42 90.88(7) . . ?
N3 Al2 Al1 42.91(4) . . ?
N4 Al2 Al1 140.51(5) . . ?
C42 Al2 Al1 123.62(5) . . ?
N3 Al2 H1AL 80.4(6) . . ?
N4 Al2 H1AL 124.4(6) . . ?
C42 Al2 H1AL 102.3(6) . . ?
Al1 Al2 H1AL 37.5(6) . . ?
C13 N1 C1 114.23(13) . . ?
C13 N1 Al1 119.56(11) . . ?
C1 N1 Al1 125.84(10) . . ?
C15 N2 C18 116.43(13) . . ?
C15 N2 Al1 120.24(11) . . ?
C18 N2 Al1 123.32(10) . . ?
C30 N3 Al1 134.85(11) . . ?
C30 N3 Al2 131.01(11) . . ?
Al1 N3 Al2 93.61(6) . . ?
C44 N4 C47 116.68(13) . . ?
C44 N4 Al2 107.79(10) . . ?
C47 N4 Al2 134.99(11) . . ?
C6 C1 C2 120.86(15) . . ?
C6 C1 N1 121.27(14) . . ?
C2 C1 N1 117.66(14) . . ?
C3 C2 C1 118.17(16) . . ?
C3 C2 C7 118.94(16) . . ?
C1 C2 C7 122.86(15) . . ?
C4 C3 C2 121.56(17) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.78(17) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 121.27(17) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 118.34(16) . . ?
C5 C6 C10 118.98(16) . . ?
C1 C6 C10 122.65(15) . . ?
C2 C7 C9 110.63(16) . . ?
C2 C7 C8 111.70(16) . . ?
C9 C7 C8 110.49(17) . . ?
C2 C7 H7A 108.0 . . ?
C9 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.38(16) . . ?
C6 C10 C11 111.69(15) . . ?
C12 C10 C11 110.56(16) . . ?
C6 C10 H10A 108.0 . . ?
C12 C10 H10A 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.07(15) . . ?
N1 C13 C17 120.10(15) . . ?
C14 C13 C17 116.81(15) . . ?
C13 C14 C15 127.16(15) . . ?
C13 C14 H14A 116.4 . . ?
C15 C14 H14A 116.4 . . ?
N2 C15 C14 123.25(15) . . ?
N2 C15 C16 122.50(15) . . ?
C14 C15 C16 114.18(15) . . ?
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 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.33(15) . . ?
C23 C18 N2 119.01(14) . . ?
C19 C18 N2 119.56(14) . . ?
C20 C19 C18 117.73(16) . . ?
C20 C19 C24 118.70(16) . . ?
C18 C19 C24 123.54(15) . . ?
C21 C20 C19 121.59(17) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 119.91(17) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 121.21(17) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 C18 118.20(16) . . ?
C22 C23 C27 118.92(16) . . ?
C18 C23 C27 122.80(15) . . ?
C19 C24 C26 113.57(16) . . ?
C19 C24 C25 112.57(18) . . ?
C26 C24 C25 106.87(17) . . ?
C19 C24 H24A 107.9 . . ?
C26 C24 H24A 107.9 . . ?
C25 C24 H24A 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.18(19) . . ?
C28 C27 C23 112.14(16) . . ?
C29 C27 C23 110.88(15) . . ?
C28 C27 H27A 107.8 . . ?
C29 C27 H27A 107.8 . . ?
C23 C27 H27A 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 . . ?
N3 C30 C35 121.08(14) . . ?
N3 C30 C31 121.80(14) . . ?
C35 C30 C31 117.11(14) . . ?
C32 C31 C30 119.64(16) . . ?
C32 C31 C36 116.94(15) . . ?
C30 C31 C36 123.36(14) . . ?
C33 C32 C31 122.60(17) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C34 118.40(16) . . ?
C32 C33 H33A 120.8 . . ?
C34 C33 H33A 120.8 . . ?
C33 C34 C35 122.04(17) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C34 C35 C30 120.19(15) . . ?
C34 C35 C39 115.82(15) . . ?
C30 C35 C39 123.88(14) . . ?
C31 C36 C38 111.53(15) . . ?
C31 C36 C37 114.46(15) . . ?
C38 C36 C37 108.95(16) . . ?
C31 C36 H36A 107.2 . . ?
C38 C36 H36A 107.2 . . ?
C37 C36 H36A 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C41 114.53(15) . . ?
C35 C39 C40 109.94(14) . . ?
C41 C39 C40 108.86(16) . . ?
C35 C39 H39A 107.8 . . ?
C41 C39 H39A 107.8 . . ?
C40 C39 H39A 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C42 C43 123.04(16) . . ?
C46 C42 Al2 133.18(14) . . ?
C43 C42 Al2 103.59(11) . . ?
C44 C43 C42 118.59(15) . . ?
C44 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C43 C44 N4 118.70(15) . . ?
C43 C44 C45 122.17(15) . . ?
N4 C44 C45 119.09(14) . . ?
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 . . ?
C42 C46 H46A 122.6(12) . . ?
C42 C46 H46B 121.7(12) . . ?
H46A C46 H46B 115.6(16) . . ?
C52 C47 C48 119.73(15) . . ?
C52 C47 N4 121.15(14) . . ?
C48 C47 N4 119.11(14) . . ?
C49 C48 C47 119.00(16) . . ?
C49 C48 C53 119.50(16) . . ?
C47 C48 C53 121.50(15) . . ?
C50 C49 C48 121.42(17) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C51 C50 C49 119.53(17) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C50 C51 C52 121.39(17) . . ?
C50 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C51 C52 C47 118.91(16) . . ?
C51 C52 C56 118.64(16) . . ?
C47 C52 C56 122.44(15) . . ?
C48 C53 C54 112.55(16) . . ?
C48 C53 C55 110.52(15) . . ?
C54 C53 C55 110.70(15) . . ?
C48 C53 H53A 107.6 . . ?
C54 C53 H53A 107.6 . . ?
C55 C53 H53A 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C57 112.32(15) . . ?
C52 C56 C58 110.66(16) . . ?
C57 C56 C58 110.62(17) . . ?
C52 C56 H56A 107.7 . . ?
C57 C56 H56A 107.7 . . ?
C58 C56 H56A 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.048

