# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_FO7074_3a
_database_code_depnum_ccdc_archive 'CCDC 2020619'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C40 H68 Al2 N4'
_chemical_formula_sum            'C40 H68 Al2 N4'
_chemical_formula_weight         658.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.1318(2)
_cell_length_b                   13.1042(3)
_cell_length_c                   17.6741(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.849(2)
_cell_angle_gamma                90
_cell_volume                     2053.49(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11805
_cell_measurement_theta_min      4.245
_cell_measurement_theta_max      73.583

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.854
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11805
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.245
_diffrn_reflns_theta_max         73.583
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3998
_reflns_number_gt                3693
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0504P)²+0.5635P] 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         3998
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.86160(4) 0.37923(2) 0.62013(2) 0.02223(11) Uani 1 1 d . . . . .
N2 N 0.90841(11) 0.50850(7) 0.58118(5) 0.0215(2) Uani 1 1 d . . . . .
N1 N 0.81277(10) 0.49181(7) 0.68141(5) 0.02008(19) Uani 1 1 d . . . . .
C1 C 0.76467(12) 0.50603(8) 0.75153(6) 0.0201(2) Uani 1 1 d . . . . .
C2 C 0.87170(13) 0.50951(8) 0.82359(7) 0.0235(2) Uani 1 1 d . . . . .
C3 C 0.81999(15) 0.51672(9) 0.89140(7) 0.0294(3) Uani 1 1 d . . . . .
H3A H 0.891072 0.519931 0.940340 0.035 Uiso 1 1 calc R U . . .
C4 C 0.66783(16) 0.51933(10) 0.88920(7) 0.0320(3) Uani 1 1 d . . . . .
H4A H 0.634907 0.524599 0.936133 0.038 Uiso 1 1 calc R U . . .
C5 C 0.56365(14) 0.51420(9) 0.81809(7) 0.0287(3) Uani 1 1 d . . . . .
H5A H 0.459060 0.515141 0.816811 0.034 Uiso 1 1 calc R U . . .
C6 C 0.60891(13) 0.50771(8) 0.74846(7) 0.0236(2) Uani 1 1 d . . . . .
C7 C 1.04103(14) 0.50409(9) 0.83018(7) 0.0293(3) Uani 1 1 d . . . . .
H7A H 1.057406 0.505634 0.776236 0.035 Uiso 1 1 calc R U . . .
C8 C 1.10634(16) 0.40355(11) 0.86846(8) 0.0401(3) Uani 1 1 d . . . . .
H8A H 1.056479 0.345993 0.837241 0.060 Uiso 1 1 calc R U . . .
H8B H 1.089368 0.399360 0.921064 0.060 Uiso 1 1 calc R U . . .
H8C H 1.214858 0.401117 0.871515 0.060 Uiso 1 1 calc R U . . .
C9 C 1.12611(15) 0.59478(11) 0.87526(8) 0.0386(3) Uani 1 1 d . . . . .
H9A H 1.083591 0.658661 0.850612 0.058 Uiso 1 1 calc R U . . .
H9B H 1.233011 0.590577 0.874733 0.058 Uiso 1 1 calc R U . . .
H9C H 1.116069 0.593009 0.929219 0.058 Uiso 1 1 calc R U . . .
C10 C 0.49253(13) 0.50019(9) 0.67102(7) 0.0280(3) Uani 1 1 d . . . . .
H10A H 0.543871 0.518194 0.628790 0.034 Uiso 1 1 calc R U . . .
C11 C 0.35858(15) 0.57287(11) 0.66441(9) 0.0413(3) Uani 1 1 d . . . . .
H11A H 0.395815 0.642640 0.676042 0.062 Uiso 1 1 calc R U . . .
H11B H 0.299858 0.552351 0.701592 0.062 Uiso 1 1 calc R U . . .
H11C H 0.294419 0.570083 0.611374 0.062 Uiso 1 1 calc R U . . .
C12 C 0.43747(15) 0.39021(10) 0.65780(8) 0.0373(3) Uani 1 1 d . . . . .
H12A H 0.524253 0.344527 0.662862 0.056 Uiso 1 1 calc R U . . .
H12B H 0.371503 0.383626 0.605416 0.056 Uiso 1 1 calc R U . . .
H12C H 0.381295 0.371837 0.696617 0.056 Uiso 1 1 calc R U . . .
C13 C 0.85712(11) 0.56051(8) 0.63468(6) 0.0190(2) Uani 1 1 d . . . . .
C14 C 0.85135(12) 0.67732(8) 0.63931(6) 0.0211(2) Uani 1 1 d . . . . .
C15 C 0.77189(13) 0.71749(9) 0.70063(7) 0.0265(2) Uani 1 1 d . . . . .
H15A H 0.826636 0.694540 0.752464 0.040 Uiso 1 1 calc R U . . .
H15B H 0.668385 0.691348 0.689410 0.040 Uiso 1 1 calc R U . . .
H15C H 0.769913 0.792250 0.699182 0.040 Uiso 1 1 calc R U . . .
C16 C 0.76372(14) 0.72030(9) 0.56013(7) 0.0295(3) Uani 1 1 d . . . . .
H16A H 0.664815 0.687185 0.544755 0.044 Uiso 1 1 calc R U . . .
H16B H 0.820507 0.706991 0.520618 0.044 Uiso 1 1 calc R U . . .
H16C H 0.750162 0.794043 0.564716 0.044 Uiso 1 1 calc R U . . .
C17 C 1.01368(13) 0.71887(9) 0.65956(7) 0.0272(2) Uani 1 1 d . . . . .
H17A H 1.068283 0.691324 0.709987 0.041 Uiso 1 1 calc R U . . .
H17B H 1.011327 0.793519 0.662432 0.041 Uiso 1 1 calc R U . . .
H17C H 1.064820 0.698233 0.619174 0.041 Uiso 1 1 calc R U . . .
C18 C 0.69402(17) 0.31091(11) 0.54803(8) 0.0414(3) Uani 1 1 d . . . . .
H18A H 0.654720 0.256290 0.575506 0.062 Uiso 1 1 calc R U . . .
H18B H 0.729681 0.281779 0.504605 0.062 Uiso 1 1 calc R U . . .
H18C H 0.613786 0.360465 0.527887 0.062 Uiso 1 1 calc R U . . .
C19 C 1.03441(16) 0.29531(10) 0.66969(8) 0.0371(3) Uani 1 1 d . . . . .
H19A H 1.001923 0.242101 0.701068 0.056 Uiso 1 1 calc R U . . .
H19B H 1.111104 0.338165 0.703354 0.056 Uiso 1 1 calc R U . . .
H19C H 1.077007 0.263500 0.629556 0.056 Uiso 1 1 calc R U . . .
C20 C 0.95771(12) 0.54373(8) 0.51365(6) 0.0204(2) Uani 1 1 d . . . . .
H20A H 1.024710 0.603702 0.527484 0.025 Uiso 1 1 calc R U . . .
H20B H 0.869666 0.563817 0.471696 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.9150(10) . ?
Al1 N1 1.9442(9) . ?
Al1 C19 1.9507(13) . ?
Al1 C18 1.9580(13) . ?
N2 C13 1.3379(14) . ?
N2 C20 1.4483(13) . ?
N1 C13 1.3478(14) . ?
N1 C1 1.4227(14) . ?
C1 C2 1.4084(16) . ?
C1 C6 1.4105(16) . ?
C2 C3 1.3926(16) . ?
C2 C7 1.5243(17) . ?
C3 C4 1.3811(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3845(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3915(16) . ?
C5 H5A 0.9500 . ?
C6 C10 1.5219(16) . ?
C7 C9 1.5344(18) . ?
C7 C8 1.5349(18) . ?
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 1.5258(17) . ?
C10 C11 1.5325(17) . ?
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 1.5345(15) . ?
C14 C15 1.5345(15) . ?
C14 C17 1.5389(15) . ?
C14 C16 1.5427(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C20 1.524(2) 3_766 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 68.26(4) . . ?
N2 Al1 C19 115.72(5) . . ?
N1 Al1 C19 116.51(5) . . ?
N2 Al1 C18 112.18(6) . . ?
N1 Al1 C18 117.50(6) . . ?
C19 Al1 C18 117.18(7) . . ?
C13 N2 C20 130.58(9) . . ?
C13 N2 Al1 92.90(7) . . ?
C20 N2 Al1 135.92(7) . . ?
C13 N1 C1 130.32(9) . . ?
C13 N1 Al1 91.31(7) . . ?
C1 N1 Al1 138.12(7) . . ?
C2 C1 C6 120.62(10) . . ?
C2 C1 N1 119.99(10) . . ?
C6 C1 N1 119.17(10) . . ?
C3 C2 C1 118.40(11) . . ?
C3 C2 C7 118.96(10) . . ?
C1 C2 C7 122.64(10) . . ?
C4 C3 C2 121.57(11) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.50(11) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 121.39(11) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.51(10) . . ?
C5 C6 C10 120.54(11) . . ?
C1 C6 C10 120.94(10) . . ?
C2 C7 C9 112.45(11) . . ?
C2 C7 C8 110.71(11) . . ?
C9 C7 C8 109.93(11) . . ?
C2 C7 H7A 107.9 . . ?
C9 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
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 109.42(10) . . ?
C6 C10 C11 113.65(10) . . ?
C12 C10 C11 110.34(11) . . ?
C6 C10 H10A 107.7 . . ?
C12 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
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 . . ?
N2 C13 N1 107.47(10) . . ?
N2 C13 C14 124.61(9) . . ?
N1 C13 C14 127.91(9) . . ?
C13 C14 C15 114.07(9) . . ?
C13 C14 C17 108.78(9) . . ?
C15 C14 C17 107.84(9) . . ?
C13 C14 C16 109.44(9) . . ?
C15 C14 C16 106.57(9) . . ?
C17 C14 C16 110.09(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C20 107.60(11) . 3_766 ?
N2 C20 H20A 110.2 . . ?
C20 C20 H20A 110.2 3_766 . ?
N2 C20 H20B 110.2 . . ?
C20 C20 H20B 110.2 3_766 . ?
H20A C20 H20B 108.5 . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_FO7076_4b
_database_code_depnum_ccdc_archive 'CCDC 2020622'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C41 H68 Al2 N6'
_chemical_formula_sum            'C41 H68 Al2 N6'
_chemical_formula_weight         698.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   29.8017(5)
_cell_length_b                   18.1453(4)
_cell_length_c                   15.8102(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8549.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    29700
_cell_measurement_theta_min      3.994
_cell_measurement_theta_max      74.662

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29700
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.994
_diffrn_reflns_theta_max         74.662
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8496
_reflns_number_gt                7109
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0588P)²+2.4901P] 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         8496
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.70072(2) 0.62096(2) 0.42626(3) 0.02463(11) Uani 1 1 d . . . . .
Al2 Al 0.70072(2) 0.38874(2) 0.10891(3) 0.02363(11) Uani 1 1 d . . . . .
N1 N 0.65172(4) 0.58074(6) 0.49103(7) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.68378(4) 0.52646(7) 0.38199(7) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.62981(4) 0.45669(6) 0.46356(8) 0.0278(3) Uani 1 1 d . . . . .
N4 N 0.67957(4) 0.48263(6) 0.14954(7) 0.0234(2) Uani 1 1 d . . . . .
N5 N 0.65178(4) 0.42298(6) 0.03979(7) 0.0216(2) Uani 1 1 d . . . . .
N6 N 0.62564(4) 0.54577(6) 0.06173(7) 0.0239(2) Uani 1 1 d . . . . .
C1 C 0.61172(4) 0.60677(7) 0.53011(9) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.61312(5) 0.62439(7) 0.61703(9) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.57402(5) 0.64946(8) 0.65618(10) 0.0322(3) Uani 1 1 d . . . . .
H3A H 0.574544 0.660905 0.714810 0.039 Uiso 1 1 calc R U . . .
C4 C 0.53453(5) 0.65796(9) 0.61131(11) 0.0372(4) Uani 1 1 d . . . . .
H4A H 0.508035 0.673905 0.639257 0.045 Uiso 1 1 calc R U . . .
C5 C 0.53383(5) 0.64320(9) 0.52604(11) 0.0364(4) Uani 1 1 d . . . . .
H5A H 0.506810 0.650408 0.495238 0.044 Uiso 1 1 calc R U . . .
C6 C 0.57196(5) 0.61782(8) 0.48365(10) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.65658(5) 0.61774(8) 0.66566(9) 0.0310(3) Uani 1 1 d . . . . .
H7A H 0.673416 0.574587 0.642415 0.037 Uiso 1 1 calc R U . . .
C8 C 0.68532(6) 0.68656(10) 0.65176(11) 0.0421(4) Uani 1 1 d . . . . .
H8A H 0.690763 0.693190 0.591108 0.063 Uiso 1 1 calc R U . . .
H8B H 0.714047 0.680773 0.681200 0.063 Uiso 1 1 calc R U . . .
H8C H 0.669565 0.729792 0.674082 0.063 Uiso 1 1 calc R U . . .
C9 C 0.64926(7) 0.60426(11) 0.76042(10) 0.0452(4) Uani 1 1 d . . . . .
H9A H 0.629253 0.561923 0.768135 0.068 Uiso 1 1 calc R U . . .
H9B H 0.635676 0.648082 0.786053 0.068 Uiso 1 1 calc R U . . .
H9C H 0.678158 0.594153 0.787614 0.068 Uiso 1 1 calc R U . . .
C10 C 0.56869(6) 0.60505(10) 0.38875(11) 0.0407(4) Uani 1 1 d . . . . .
H10A H 0.599130 0.590664 0.367868 0.049 Uiso 1 1 calc R U . . .
C11 C 0.53640(8) 0.54198(13) 0.36869(16) 0.0704(7) Uani 1 1 d . . . . .
H11A H 0.546132 0.497329 0.398332 0.106 Uiso 1 1 calc R U . . .
H11B H 0.536257 0.532883 0.307589 0.106 Uiso 1 1 calc R U . . .
H11C H 0.506093 0.555306 0.387280 0.106 Uiso 1 1 calc R U . . .
C12 C 0.55470(7) 0.67587(12) 0.34244(12) 0.0562(5) Uani 1 1 d . . . . .
H12A H 0.575798 0.715502 0.356256 0.084 Uiso 1 1 calc R U . . .
H12B H 0.524418 0.690101 0.360261 0.084 Uiso 1 1 calc R U . . .
H12C H 0.554951 0.667159 0.281267 0.084 Uiso 1 1 calc R U . . .
C13 C 0.65388(4) 0.51709(7) 0.44455(9) 0.0228(3) Uani 1 1 d . . . . .
C14 C 0.60906(5) 0.44509(8) 0.54711(10) 0.0330(3) Uani 1 1 d . . . . .
H14A H 0.579702 0.470394 0.551026 0.040 Uiso 1 1 calc R U . . .
H14B H 0.628818 0.463066 0.593024 0.040 Uiso 1 1 calc R U . . .
C15 C 0.60344(6) 0.36181(9) 0.55133(14) 0.0451(4) Uani 1 1 d . . . . .
H15A H 0.630766 0.337885 0.573993 0.054 Uiso 1 1 calc R U . . .
H15B H 0.577452 0.348094 0.587028 0.054 Uiso 1 1 calc R U . . .
C16 C 0.59564(6) 0.34064(10) 0.45987(15) 0.0549(5) Uani 1 1 d . . . . .
H16A H 0.564346 0.351022 0.442571 0.066 Uiso 1 1 calc R U . . .
H16B H 0.602131 0.287772 0.450407 0.066 Uiso 1 1 calc R U . . .
C17 C 0.62843(6) 0.38900(9) 0.41220(12) 0.0395(4) Uani 1 1 d . . . . .
H17A H 0.658408 0.365660 0.408893 0.047 Uiso 1 1 calc R U . . .
H17B H 0.617595 0.399393 0.354220 0.047 Uiso 1 1 calc R U . . .
C18 C 0.76089(5) 0.61671(9) 0.47748(10) 0.0334(3) Uani 1 1 d . . . . .
H18A H 0.765447 0.660064 0.513420 0.050 Uiso 1 1 calc R U . . .
H18B H 0.783628 0.616000 0.432712 0.050 Uiso 1 1 calc R U . . .
H18C H 0.763529 0.571936 0.511788 0.050 Uiso 1 1 calc R U . . .
C19 C 0.68598(6) 0.70716(9) 0.35744(11) 0.0406(4) Uani 1 1 d . . . . .
H19A H 0.709364 0.714537 0.314693 0.061 Uiso 1 1 calc R U . . .
H19B H 0.684139 0.750822 0.393754 0.061 Uiso 1 1 calc R U . . .
H19C H 0.657048 0.699314 0.329384 0.061 Uiso 1 1 calc R U . . .
C20 C 0.70800(5) 0.47165(9) 0.33235(9) 0.0339(4) Uani 1 1 d . . . . .
H20A H 0.686813 0.435039 0.308672 0.041 Uiso 1 1 calc R U . . .
H20B H 0.729986 0.445438 0.368382 0.041 Uiso 1 1 calc R U . . .
C21 C 0.73207(5) 0.51229(10) 0.26120(10) 0.0358(4) Uani 1 1 d . . . . .
H21A H 0.749953 0.552997 0.285727 0.043 Uiso 1 1 calc R U . . .
H21B H 0.753104 0.477923 0.233037 0.043 Uiso 1 1 calc R U . . .
C22 C 0.70030(5) 0.54354(8) 0.19579(9) 0.0285(3) Uani 1 1 d . . . . .
H22A H 0.676862 0.573465 0.223884 0.034 Uiso 1 1 calc R U . . .
H22B H 0.716947 0.575715 0.156129 0.034 Uiso 1 1 calc R U . . .
C23 C 0.65093(4) 0.48755(7) 0.08407(8) 0.0206(3) Uani 1 1 d . . . . .
C24 C 0.61941(5) 0.61275(8) 0.11327(11) 0.0347(4) Uani 1 1 d . . . . .
H24A H 0.648074 0.639587 0.120582 0.042 Uiso 1 1 calc R U . . .
H24B H 0.606970 0.600622 0.169638 0.042 Uiso 1 1 calc R U . . .
C25 C 0.58623(6) 0.65754(10) 0.06133(12) 0.0439(4) Uani 1 1 d . . . . .
H25A H 0.554916 0.643070 0.074061 0.053 Uiso 1 1 calc R U . . .
H25B H 0.589827 0.710984 0.071947 0.053 Uiso 1 1 calc R U . . .
C26 C 0.59878(6) 0.63800(9) -0.02911(11) 0.0368(4) Uani 1 1 d . . . . .
H26A H 0.625997 0.664911 -0.047399 0.044 Uiso 1 1 calc R U . . .
H26B H 0.573923 0.649195 -0.068609 0.044 Uiso 1 1 calc R U . . .
C27 C 0.60745(5) 0.55549(8) -0.02417(9) 0.0291(3) Uani 1 1 d . . . . .
H27A H 0.579326 0.527190 -0.031709 0.035 Uiso 1 1 calc R U . . .
H27B H 0.629415 0.539754 -0.067530 0.035 Uiso 1 1 calc R U . . .
C28 C 0.61445(4) 0.39378(7) -0.00515(9) 0.0220(3) Uani 1 1 d . . . . .
C29 C 0.57263(5) 0.38238(8) 0.03425(10) 0.0295(3) Uani 1 1 d . . . . .
C30 C 0.53741(5) 0.35383(9) -0.01391(11) 0.0378(4) Uani 1 1 d . . . . .
H30A H 0.509035 0.346220 0.012049 0.045 Uiso 1 1 calc R U . . .
C31 C 0.54275(5) 0.33645(9) -0.09796(11) 0.0371(4) Uani 1 1 d . . . . .
H31A H 0.518099 0.318315 -0.129868 0.044 Uiso 1 1 calc R U . . .
C32 C 0.58418(5) 0.34554(8) -0.13572(10) 0.0315(3) Uani 1 1 d . . . . .
H32A H 0.587936 0.332686 -0.193541 0.038 Uiso 1 1 calc R U . . .
C33 C 0.62055(5) 0.37323(7) -0.09043(9) 0.0243(3) Uani 1 1 d . . . . .
C34 C 0.56419(6) 0.39749(10) 0.12744(11) 0.0411(4) Uani 1 1 d . . . . .
H34A H 0.592153 0.419283 0.151850 0.049 Uiso 1 1 calc R U . . .
C35 C 0.55432(8) 0.32530(13) 0.17494(13) 0.0618(6) Uani 1 1 d . . . . .
H35A H 0.579197 0.290759 0.166452 0.093 Uiso 1 1 calc R U . . .
H35B H 0.526533 0.303534 0.153171 0.093 Uiso 1 1 calc R U . . .
H35C H 0.550957 0.335631 0.235446 0.093 Uiso 1 1 calc R U . . .
C36 C 0.52618(7) 0.45321(14) 0.13949(15) 0.0671(7) Uani 1 1 d . . . . .
H36A H 0.533988 0.499484 0.111118 0.101 Uiso 1 1 calc R U . . .
H36B H 0.521755 0.462380 0.200004 0.101 Uiso 1 1 calc R U . . .
H36C H 0.498452 0.433451 0.115069 0.101 Uiso 1 1 calc R U . . .
C37 C 0.66682(5) 0.37786(8) -0.13024(10) 0.0331(3) Uani 1 1 d . . . . .
H37A H 0.682701 0.421227 -0.105182 0.040 Uiso 1 1 calc R U . . .
C38 C 0.66612(8) 0.38756(10) -0.22585(11) 0.0544(5) Uani 1 1 d . . . . .
H38A H 0.647925 0.430730 -0.240409 0.082 Uiso 1 1 calc R U . . .
H38B H 0.653153 0.343557 -0.252197 0.082 Uiso 1 1 calc R U . . .
H38C H 0.696818 0.394653 -0.246516 0.082 Uiso 1 1 calc R U . . .
C39 C 0.69367(5) 0.30841(10) -0.10804(13) 0.0437(4) Uani 1 1 d . . . . .
H39A H 0.694541 0.302354 -0.046468 0.066 Uiso 1 1 calc R U . . .
H39B H 0.724332 0.313201 -0.129760 0.066 Uiso 1 1 calc R U . . .
H39C H 0.679297 0.265287 -0.133705 0.066 Uiso 1 1 calc R U . . .
C40 C 0.68768(6) 0.30234(9) 0.17880(11) 0.0411(4) Uani 1 1 d . . . . .
H40A H 0.710972 0.296992 0.222125 0.062 Uiso 1 1 calc R U . . .
H40B H 0.687126 0.258183 0.143122 0.062 Uiso 1 1 calc R U . . .
H40C H 0.658417 0.308574 0.206150 0.062 Uiso 1 1 calc R U . . .
C41 C 0.76116(5) 0.39529(9) 0.05913(10) 0.0316(3) Uani 1 1 d . . . . .
H41A H 0.766683 0.351879 0.023741 0.047 Uiso 1 1 calc R U . . .
H41B H 0.783566 0.397336 0.104434 0.047 Uiso 1 1 calc R U . . .
H41C H 0.763308 0.439898 0.024424 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.9196(13) . ?
Al1 N1 1.9270(12) . ?
Al1 C19 1.9553(16) . ?
Al1 C18 1.9690(16) . ?
Al2 N5 1.9254(12) . ?
Al2 N4 1.9268(12) . ?
Al2 C40 1.9570(16) . ?
Al2 C41 1.9693(15) . ?
Al2 C23 2.3602(13) . ?
N1 C13 1.3703(17) . ?
N1 C1 1.4232(17) . ?
N2 C13 1.3421(18) . ?
N2 C20 1.4580(18) . ?
N3 C13 1.3441(18) . ?
N3 C17 1.4729(18) . ?
N3 C14 1.474(2) . ?
N4 C23 1.3445(17) . ?
N4 C22 1.4623(17) . ?
N5 C23 1.3650(17) . ?
N5 C28 1.4224(17) . ?
N6 C23 1.3450(17) . ?
N6 C27 1.4729(18) . ?
N6 C24 1.4750(17) . ?
C1 C6 1.408(2) . ?
C1 C2 1.412(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.511(2) . ?
C3 C4 1.383(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5A 0.9500 . ?
C6 C10 1.521(2) . ?
C7 C8 1.530(2) . ?
C7 C9 1.534(2) . ?
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 C11 1.529(3) . ?
C10 C12 1.537(3) . ?
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 . ?
C14 C15 1.522(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.524(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.521(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.409(2) . ?
C28 C33 1.4106(19) . ?
C29 C30 1.396(2) . ?
C29 C34 1.520(2) . ?
C30 C31 1.375(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.393(2) . ?
C32 H32A 0.9500 . ?
C33 C37 1.518(2) . ?
C34 C36 1.530(3) . ?
C34 C35 1.538(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.522(2) . ?
C37 C39 1.533(2) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 69.89(5) . . ?
N2 Al1 C19 116.91(7) . . ?
N1 Al1 C19 115.37(6) . . ?
N2 Al1 C18 110.75(6) . . ?
N1 Al1 C18 117.17(6) . . ?
C19 Al1 C18 117.69(7) . . ?
N5 Al2 N4 69.89(5) . . ?
N5 Al2 C40 115.38(7) . . ?
N4 Al2 C40 117.08(7) . . ?
N5 Al2 C41 116.52(6) . . ?
N4 Al2 C41 112.28(6) . . ?
C40 Al2 C41 117.10(7) . . ?
N5 Al2 C23 35.34(5) . . ?
N4 Al2 C23 34.73(5) . . ?
C40 Al2 C23 125.29(6) . . ?
C41 Al2 C23 117.56(6) . . ?
C13 N1 C1 123.49(11) . . ?
C1 N1 Al1 137.70(9) . . ?
C13 N2 C20 129.72(13) . . ?
C20 N2 Al1 132.49(11) . . ?
C13 N3 C17 124.86(13) . . ?
C13 N3 C14 122.75(12) . . ?
C17 N3 C14 111.31(12) . . ?
C23 N4 C22 127.09(12) . . ?
C23 N4 Al2 90.55(8) . . ?
C22 N4 Al2 134.17(10) . . ?
C23 N5 C28 124.15(11) . . ?
C23 N5 Al2 90.00(8) . . ?
C28 N5 Al2 139.09(9) . . ?
C23 N6 C27 122.85(11) . . ?
C23 N6 C24 124.93(12) . . ?
C27 N6 C24 111.38(11) . . ?
C6 C1 C2 120.01(13) . . ?
C6 C1 N1 121.70(13) . . ?
C2 C1 N1 118.24(12) . . ?
C3 C2 C1 118.76(13) . . ?
C3 C2 C7 121.06(13) . . ?
C1 C2 C7 120.17(12) . . ?
C4 C3 C2 121.29(14) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 119.64(14) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.47(15) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.75(14) . . ?
C5 C6 C10 118.10(14) . . ?
C1 C6 C10 123.13(13) . . ?
C2 C7 C8 109.97(13) . . ?
C2 C7 C9 112.81(14) . . ?
C8 C7 C9 110.50(14) . . ?
C2 C7 H7A 107.8 . . ?
C8 C7 H7A 107.8 . . ?
C9 C7 H7A 107.8 . . ?
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 C11 111.04(17) . . ?
C6 C10 C12 111.10(14) . . ?
C11 C10 C12 110.87(16) . . ?
C6 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C12 C10 H10A 107.9 . . ?
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 . . ?
N2 C13 N3 128.50(13) . . ?
N2 C13 N1 108.64(12) . . ?
N3 C13 N1 122.84(12) . . ?
N3 C14 C15 103.14(13) . . ?
N3 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
N3 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 103.12(15) . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C15 C16 C17 103.26(14) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N3 C17 C16 103.10(14) . . ?
N3 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
N3 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 107.47(13) . . ?
N2 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
N2 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C20 113.05(12) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 C21 108.85(12) . . ?
N4 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N4 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N4 C23 N6 127.59(12) . . ?
N4 C23 N5 109.03(11) . . ?
N6 C23 N5 123.36(12) . . ?
N4 C23 Al2 54.72(7) . . ?
N6 C23 Al2 173.08(10) . . ?
N5 C23 Al2 54.67(6) . . ?
N6 C24 C25 102.93(12) . . ?
N6 C24 H24A 111.2 . . ?
C25 C24 H24A 111.2 . . ?
N6 C24 H24B 111.2 . . ?
C25 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C26 C25 C24 102.90(13) . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C25 C26 C27 102.90(13) . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
N6 C27 C26 103.15(12) . . ?
N6 C27 H27A 111.1 . . ?
C26 C27 H27A 111.1 . . ?
N6 C27 H27B 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
C29 C28 C33 119.85(13) . . ?
C29 C28 N5 121.73(12) . . ?
C33 C28 N5 118.37(12) . . ?
C30 C29 C28 118.58(14) . . ?
C30 C29 C34 118.12(14) . . ?
C28 C29 C34 123.28(13) . . ?
C31 C30 C29 121.67(15) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C32 119.59(14) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C33 121.09(14) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C32 C33 C28 119.12(13) . . ?
C32 C33 C37 120.90(13) . . ?
C28 C33 C37 119.91(13) . . ?
C29 C34 C36 111.25(16) . . ?
C29 C34 C35 110.57(14) . . ?
C36 C34 C35 111.13(16) . . ?
C29 C34 H34A 107.9 . . ?
C36 C34 H34A 107.9 . . ?
C35 C34 H34A 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 113.93(15) . . ?
C33 C37 C39 109.48(12) . . ?
C38 C37 C39 109.25(14) . . ?
C33 C37 H37A 108.0 . . ?
C38 C37 H37A 108.0 . . ?
C39 C37 H37A 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Al2 C40 H40A 109.5 . . ?
Al2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Al2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Al2 C41 H41A 109.5 . . ?
Al2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Al2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_FO7079_5a
_database_code_depnum_ccdc_archive 'CCDC 2020624'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C36 H56 Al2 I4 N4'
_chemical_formula_sum            'C36 H56 Al2 I4 N4'
_chemical_formula_weight         1106.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5939(3)
_cell_length_b                   10.3764(3)
_cell_length_c                   12.9532(4)
_cell_angle_alpha                75.031(3)
_cell_angle_beta                 75.198(3)
_cell_angle_gamma                64.216(3)
_cell_volume                     1106.42(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14271
_cell_measurement_theta_min      3.581
_cell_measurement_theta_max      74.011

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    22.704
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.165
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14271
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.581
_diffrn_reflns_theta_max         74.011
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4341
_reflns_number_gt                4103
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0504P)²+0.2040P] 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         4341
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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 0.59787(2) 0.38635(2) 0.86339(2) 0.02753(8) Uani 1 1 d . . . . .
I2 I 0.78808(2) 0.04554(2) 0.68696(2) 0.02929(8) Uani 1 1 d . . . . .
Al1 Al 0.54695(10) 0.21891(9) 0.78477(7) 0.01821(18) Uani 1 1 d . . . . .
N1 N 0.3573(3) 0.2780(2) 0.73288(17) 0.0149(5) Uani 1 1 d . . . . .
N2 N 0.4282(3) 0.1178(3) 0.87586(19) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.2649(3) 0.3931(3) 0.6582(2) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.3033(3) 0.3818(3) 0.5478(2) 0.0179(6) Uani 1 1 d . . . . .
C3 C 0.2199(4) 0.4984(3) 0.4751(2) 0.0226(6) Uani 1 1 d . . . . .
H3A H 0.244813 0.493030 0.400056 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1013(4) 0.6221(3) 0.5107(2) 0.0248(7) Uani 1 1 d . . . . .
H4A H 0.045098 0.700348 0.460206 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0647(4) 0.6315(3) 0.6194(2) 0.0217(6) Uani 1 1 d . . . . .
H5A H -0.016958 0.716513 0.643143 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1458(4) 0.5179(3) 0.6950(2) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.4336(4) 0.2494(3) 0.5045(2) 0.0209(6) Uani 1 1 d . . . . .
H7A H 0.470770 0.172492 0.567784 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3761(4) 0.1881(4) 0.4355(3) 0.0313(7) Uani 1 1 d . . . . .
H8A H 0.286936 0.165334 0.478288 0.047 Uiso 1 1 calc R U . . .
H8B H 0.461330 0.099560 0.413067 0.047 Uiso 1 1 calc R U . . .
H8C H 0.343312 0.260289 0.371224 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5724(4) 0.2864(4) 0.4388(3) 0.0333(8) Uani 1 1 d . . . . .
H9A H 0.608508 0.324847 0.483720 0.050 Uiso 1 1 calc R U . . .
H9B H 0.539531 0.359539 0.374915 0.050 Uiso 1 1 calc R U . . .
H9C H 0.658189 0.198580 0.415613 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1027(4) 0.5382(3) 0.8136(2) 0.0219(6) Uani 1 1 d . . . . .
H10A H 0.160096 0.443638 0.858261 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1556(4) 0.6518(4) 0.8270(3) 0.0264(7) Uani 1 1 d . . . . .
H11A H 0.266431 0.626520 0.794872 0.040 Uiso 1 1 calc R U . . .
H11B H 0.141939 0.653935 0.904195 0.040 Uiso 1 1 calc R U . . .
H11C H 0.092181 0.747583 0.790395 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0742(4) 0.5827(4) 0.8555(3) 0.0298(7) Uani 1 1 d . . . . .
H12A H -0.108584 0.513815 0.841067 0.045 Uiso 1 1 calc R U . . .
H12B H -0.131790 0.680426 0.818451 0.045 Uiso 1 1 calc R U . . .
H12C H -0.094955 0.582245 0.933671 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3197(4) 0.1774(3) 0.8109(2) 0.0173(6) Uani 1 1 d . . . . .
C14 C 0.1840(4) 0.1316(3) 0.8231(2) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.2531(4) -0.0329(3) 0.8202(3) 0.0266(7) Uani 1 1 d . . . . .
H15A H 0.300343 -0.087308 0.885231 0.040 Uiso 1 1 calc R U . . .
H15B H 0.333521 -0.054213 0.755646 0.040 Uiso 1 1 calc R U . . .
H15C H 0.169318 -0.061567 0.817859 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0745(4) 0.1661(4) 0.9308(2) 0.0254(7) Uani 1 1 d . . . . .
H16A H 0.030805 0.270960 0.930312 0.038 Uiso 1 1 calc R U . . .
H16B H 0.133855 0.114929 0.990830 0.038 Uiso 1 1 calc R U . . .
H16C H -0.011121 0.134458 0.940075 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0869(4) 0.2086(4) 0.7314(2) 0.0249(7) Uani 1 1 d . . . . .
H17A H 0.035312 0.312923 0.733526 0.037 Uiso 1 1 calc R U . . .
H17B H 0.007335 0.169520 0.740384 0.037 Uiso 1 1 calc R U . . .
H17C H 0.156036 0.192567 0.661577 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4584(4) -0.0089(3) 0.9615(2) 0.0226(6) Uani 1 1 d . . . . .
H18A H 0.524756 -0.098345 0.930239 0.027 Uiso 1 1 calc R U . . .
H18B H 0.358312 -0.016314 1.000642 0.027 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
I1 Al1 2.4902(8) . ?
I2 Al1 2.5005(9) . ?
Al1 N2 1.872(3) . ?
Al1 N1 1.892(3) . ?
N1 C13 1.355(4) . ?
N1 C1 1.438(4) . ?
N2 C13 1.340(4) . ?
N2 C18 1.457(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.520(4) . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C10 1.530(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.536(4) . ?
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 C11 1.532(4) . ?
C10 C12 1.538(4) . ?
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 1.530(4) . ?
C14 C17 1.531(4) . ?
C14 C16 1.537(4) . ?
C14 C15 1.546(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C18 1.515(6) 2_657 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 70.54(11) . . ?
N2 Al1 I1 117.56(8) . . ?
N1 Al1 I1 121.35(7) . . ?
N2 Al1 I2 109.30(9) . . ?
N1 Al1 I2 116.57(7) . . ?
C13 Al1 I2 115.83(7) . . ?
I1 Al1 I2 113.85(3) . . ?
C13 N1 C1 130.2(3) . . ?
C1 N1 Al1 139.00(19) . . ?
C13 N2 C18 130.6(3) . . ?
C18 N2 Al1 135.4(2) . . ?
C6 C1 C2 121.2(3) . . ?
C6 C1 N1 119.9(2) . . ?
C2 C1 N1 118.8(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 118.9(2) . . ?
C1 C2 C7 122.7(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C10 118.1(3) . . ?
C1 C6 C10 123.4(3) . . ?
C2 C7 C9 110.4(2) . . ?
C2 C7 C8 111.9(3) . . ?
C9 C7 C8 110.2(3) . . ?
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 C11 109.9(2) . . ?
C6 C10 C12 112.0(3) . . ?
C11 C10 C12 110.1(2) . . ?
C6 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C12 C10 H10A 108.2 . . ?
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 . . ?
N2 C13 N1 107.5(3) . . ?
N2 C13 C14 124.5(3) . . ?
N1 C13 C14 127.9(3) . . ?
C14 C13 Al1 172.6(2) . . ?
C13 C14 C17 113.1(2) . . ?
C13 C14 C16 109.1(2) . . ?
C17 C14 C16 108.3(3) . . ?
C13 C14 C15 108.4(3) . . ?
C17 C14 C15 107.0(2) . . ?
C16 C14 C15 111.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C18 107.9(3) . 2_657 ?
N2 C18 H18A 110.1 . . ?
C18 C18 H18A 110.1 2_657 . ?
N2 C18 H18B 110.1 . . ?
C18 C18 H18B 110.1 2_657 . ?
H18A C18 H18B 108.4 . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_FO7095_3c
_database_code_depnum_ccdc_archive 'CCDC 2020620'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C42 H72 Al2 N4'
_chemical_formula_sum            'C42 H72 Al2 N4'
_chemical_formula_weight         686.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.79107(15)
_cell_length_b                   15.9345(2)
_cell_length_c                   13.7124(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7704(16)
_cell_angle_gamma                90
_cell_volume                     2134.72(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    22674
_cell_measurement_theta_min      4.259
_cell_measurement_theta_max      73.748

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22674
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.259
_diffrn_reflns_theta_max         73.748
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4231
_reflns_number_gt                3863
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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)+(0.0493P)²+0.6784P] 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         4231
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.04647(3) 0.13553(2) 0.75328(2) 0.02036(11) Uani 1 1 d . . . . .
N1 N -0.08741(9) 0.22394(5) 0.76362(7) 0.0187(2) Uani 1 1 d . . . . .
N2 N -0.06750(10) 0.14733(6) 0.63472(7) 0.0213(2) Uani 1 1 d . . . . .
C1 C -0.11731(11) 0.28912(7) 0.82999(8) 0.0183(2) Uani 1 1 d . . . . .
C2 C -0.05500(12) 0.36834(7) 0.82078(9) 0.0213(2) Uani 1 1 d . . . . .
C3 C -0.08006(12) 0.42996(7) 0.88951(9) 0.0244(2) Uani 1 1 d . . . . .
H3A H -0.039211 0.483711 0.884249 0.029 Uiso 1 1 calc R U . . .
C4 C -0.16313(12) 0.41443(7) 0.96513(9) 0.0251(3) Uani 1 1 d . . . . .
H4A H -0.179776 0.457443 1.010839 0.030 Uiso 1 1 calc R U . . .
C5 C -0.22213(12) 0.33596(7) 0.97419(9) 0.0235(2) Uani 1 1 d . . . . .
H5A H -0.278657 0.325539 1.026590 0.028 Uiso 1 1 calc R U . . .
C6 C -0.19980(11) 0.27209(7) 0.90756(8) 0.0201(2) Uani 1 1 d . . . . .
C7 C 0.04003(13) 0.38762(7) 0.74061(9) 0.0259(3) Uani 1 1 d . . . . .
H7A H 0.040239 0.337900 0.696122 0.031 Uiso 1 1 calc R U . . .
C8 C -0.00681(16) 0.46412(9) 0.67924(11) 0.0390(3) Uani 1 1 d . . . . .
H8A H -0.100099 0.454763 0.650952 0.058 Uiso 1 1 calc R U . . .
H8B H 0.054957 0.472355 0.626644 0.058 Uiso 1 1 calc R U . . .
H8C H -0.005204 0.514124 0.720913 0.058 Uiso 1 1 calc R U . . .
C9 C 0.18632(14) 0.40094(9) 0.78392(11) 0.0348(3) Uani 1 1 d . . . . .
H9A H 0.216864 0.350872 0.820701 0.052 Uiso 1 1 calc R U . . .
H9B H 0.188861 0.449562 0.827759 0.052 Uiso 1 1 calc R U . . .
H9C H 0.247010 0.410910 0.731058 0.052 Uiso 1 1 calc R U . . .
C10 C -0.26331(12) 0.18596(7) 0.92091(9) 0.0230(2) Uani 1 1 d . . . . .
H10A H -0.251502 0.152612 0.860259 0.028 Uiso 1 1 calc R U . . .
C11 C -0.41650(13) 0.19076(8) 0.93620(11) 0.0326(3) Uani 1 1 d . . . . .
H11A H -0.463000 0.222231 0.882318 0.049 Uiso 1 1 calc R U . . .
H11B H -0.430212 0.219216 0.998149 0.049 Uiso 1 1 calc R U . . .
H11C H -0.454406 0.133894 0.937910 0.049 Uiso 1 1 calc R U . . .
C12 C -0.18906(15) 0.13978(8) 1.00666(10) 0.0327(3) Uani 1 1 d . . . . .
H12A H -0.091429 0.135528 0.995593 0.049 Uiso 1 1 calc R U . . .
H12B H -0.227661 0.083352 1.012066 0.049 Uiso 1 1 calc R U . . .
H12C H -0.200514 0.170862 1.067243 0.049 Uiso 1 1 calc R U . . .
C13 C -0.14377(11) 0.20681(6) 0.67373(8) 0.0181(2) Uani 1 1 d . . . . .
C14 C -0.27790(11) 0.24218(7) 0.62579(8) 0.0209(2) Uani 1 1 d . . . . .
C15 C -0.33838(13) 0.31578(8) 0.68087(9) 0.0273(3) Uani 1 1 d . . . . .
H15A H -0.272958 0.362402 0.684653 0.041 Uiso 1 1 calc R U . . .
H15B H -0.356980 0.297793 0.747040 0.041 Uiso 1 1 calc R U . . .
H15C H -0.423809 0.334155 0.646086 0.041 Uiso 1 1 calc R U . . .
C16 C -0.38388(13) 0.17059(8) 0.62437(11) 0.0309(3) Uani 1 1 d . . . . .
H16A H -0.395534 0.151858 0.691386 0.046 Uiso 1 1 calc R U . . .
H16B H -0.351786 0.123563 0.585887 0.046 Uiso 1 1 calc R U . . .
H16C H -0.471687 0.190815 0.594928 0.046 Uiso 1 1 calc R U . . .
C17 C -0.25747(14) 0.27276(8) 0.52192(9) 0.0299(3) Uani 1 1 d . . . . .
H17A H -0.190888 0.318758 0.524377 0.045 Uiso 1 1 calc R U . . .
H17B H -0.344969 0.292687 0.491629 0.045 Uiso 1 1 calc R U . . .
H17C H -0.223481 0.226420 0.483252 0.045 Uiso 1 1 calc R U . . .
C18 C 0.00606(16) 0.03394(8) 0.82664(11) 0.0382(3) Uani 1 1 d . . . . .
H18A H 0.048571 0.038171 0.893181 0.057 Uiso 1 1 calc R U . . .
H18B H 0.042638 -0.015150 0.794092 0.057 Uiso 1 1 calc R U . . .
H18C H -0.093250 0.028003 0.829330 0.057 Uiso 1 1 calc R U . . .
C19 C 0.23888(13) 0.16794(9) 0.74829(10) 0.0301(3) Uani 1 1 d . . . . .
H19A H 0.280272 0.174060 0.814947 0.045 Uiso 1 1 calc R U . . .
H19B H 0.244730 0.221421 0.713528 0.045 Uiso 1 1 calc R U . . .
H19C H 0.287901 0.124550 0.713910 0.045 Uiso 1 1 calc R U . . .
C20 C -0.08359(12) 0.10372(7) 0.54151(8) 0.0225(2) Uani 1 1 d . . . . .
H20A H -0.048626 0.139114 0.489300 0.027 Uiso 1 1 calc R U . . .
H20B H -0.181670 0.092143 0.524729 0.027 Uiso 1 1 calc R U . . .
C21 C -0.00376(12) 0.02142(7) 0.54938(8) 0.0224(2) Uani 1 1 d . . . . .
H21A H 0.090212 0.032793 0.577348 0.027 Uiso 1 1 calc R U . . .
H21B H -0.048314 -0.016844 0.594483 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.9196(10) . ?
Al1 N1 1.9359(10) . ?
Al1 C19 1.9590(13) . ?
Al1 C18 1.9599(14) . ?
N1 C13 1.3450(15) . ?
N1 C1 1.4239(14) . ?
N2 C13 1.3396(14) . ?
N2 C20 1.4543(14) . ?
C1 C6 1.4038(16) . ?
C1 C2 1.4112(15) . ?
C2 C3 1.3940(16) . ?
C2 C7 1.5176(17) . ?
C3 C4 1.3816(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3865(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3944(16) . ?
C5 H5A 0.9500 . ?
C6 C10 1.5228(15) . ?
C7 C9 1.5289(18) . ?
C7 C8 1.5342(18) . ?
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 1.5298(17) . ?
C10 C11 1.5299(17) . ?
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 1.5366(15) . ?
C14 C17 1.5309(17) . ?
C14 C15 1.5347(15) . ?
C14 C16 1.5414(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5268(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C21 1.523(2) 3_556 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 68.41(4) . . ?
N2 Al1 C19 116.83(5) . . ?
N1 Al1 C19 117.91(5) . . ?
N2 Al1 C18 112.95(6) . . ?
N1 Al1 C18 113.76(5) . . ?
C19 Al1 C18 117.56(6) . . ?
C13 N1 C1 130.14(9) . . ?
C13 N1 Al1 91.38(7) . . ?
C1 N1 Al1 138.27(7) . . ?
C20 N2 Al1 136.13(7) . . ?
C6 C1 C2 120.96(10) . . ?
C6 C1 N1 119.74(10) . . ?
C2 C1 N1 119.14(10) . . ?
C3 C2 C1 118.24(11) . . ?
C3 C2 C7 119.39(10) . . ?
C1 C2 C7 122.36(10) . . ?
C4 C3 C2 121.32(11) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 119.87(10) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 121.02(11) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 118.57(10) . . ?
C5 C6 C10 119.75(10) . . ?
C1 C6 C10 121.68(10) . . ?
C2 C7 C9 110.49(10) . . ?
C2 C7 C8 112.51(11) . . ?
C9 C7 C8 109.96(11) . . ?
C2 C7 H7A 107.9 . . ?
C9 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
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 110.41(10) . . ?
C6 C10 C11 112.53(10) . . ?
C12 C10 C11 109.84(10) . . ?
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 . . ?
N2 C13 N1 107.68(9) . . ?
N2 C13 C14 124.88(10) . . ?
N1 C13 C14 127.24(10) . . ?
C17 C14 C15 107.03(10) . . ?
C17 C14 C13 110.76(10) . . ?
C15 C14 C13 114.60(9) . . ?
C17 C14 C16 110.66(10) . . ?
C15 C14 C16 106.90(10) . . ?
C13 C14 C16 106.83(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 108.84(9) . . ?
N2 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N2 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 C21 C20 112.13(12) 3_556 . ?
C21 C21 H21A 109.2 3_556 . ?
C20 C21 H21A 109.2 . . ?
C21 C21 H21B 109.2 3_556 . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_FO7078_4c
_database_code_depnum_ccdc_archive 'CCDC 2020623'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C42 H70 Al2 N6'
_chemical_formula_sum            'C42 H70 Al2 N6'
_chemical_formula_weight         713.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.1444(2)
_cell_length_b                   15.2810(4)
_cell_length_c                   14.1282(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.173(2)
_cell_angle_gamma                90
_cell_volume                     2189.65(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14847
_cell_measurement_theta_min      4.262
_cell_measurement_theta_max      73.552

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14847
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.262
_diffrn_reflns_theta_max         73.552
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4310
_reflns_number_gt                3925
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0511P)²+0.7235P] 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         4310
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.46721(3) 0.62413(2) 0.74298(2) 0.01877(11) Uani 1 1 d . . . . .
N1 N 0.61329(9) 0.70187(6) 0.72117(7) 0.0167(2) Uani 1 1 d . . . . .
N2 N 0.55885(9) 0.64952(6) 0.85994(7) 0.0184(2) Uani 1 1 d . . . . .
N3 N 0.75501(10) 0.73675(7) 0.85333(7) 0.0209(2) Uani 1 1 d . . . . .
C1 C 0.64534(11) 0.76942(7) 0.65586(8) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.72885(11) 0.74889(7) 0.58029(8) 0.0182(2) Uani 1 1 d . . . . .
C3 C 0.74747(12) 0.81184(8) 0.51015(8) 0.0229(3) Uani 1 1 d . . . . .
H3A H 0.803152 0.799011 0.458708 0.027 Uiso 1 1 calc R U . . .
C4 C 0.68610(12) 0.89263(9) 0.51435(9) 0.0258(3) Uani 1 1 d . . . . .
H4A H 0.697988 0.934124 0.465180 0.031 Uiso 1 1 calc R U . . .
C5 C 0.60746(12) 0.91297(8) 0.59014(9) 0.0248(3) Uani 1 1 d . . . . .
H5A H 0.567759 0.969166 0.593373 0.030 Uiso 1 1 calc R U . . .
C6 C 0.58548(11) 0.85219(8) 0.66199(8) 0.0202(2) Uani 1 1 d . . . . .
C7 C 0.79866(11) 0.66098(8) 0.57468(8) 0.0215(2) Uani 1 1 d . . . . .
H7A H 0.792655 0.632343 0.638090 0.026 Uiso 1 1 calc R U . . .
C8 C 0.73323(14) 0.60012(9) 0.50191(10) 0.0310(3) Uani 1 1 d . . . . .
H8A H 0.640443 0.591704 0.517637 0.047 Uiso 1 1 calc R U . . .
H8B H 0.778475 0.543451 0.502694 0.047 Uiso 1 1 calc R U . . .
H8C H 0.738800 0.626159 0.438731 0.047 Uiso 1 1 calc R U . . .
C9 C 0.94530(12) 0.67151(9) 0.55290(10) 0.0295(3) Uani 1 1 d . . . . .
H9A H 0.986575 0.711103 0.599330 0.044 Uiso 1 1 calc R U . . .
H9B H 0.954324 0.695882 0.489204 0.044 Uiso 1 1 calc R U . . .
H9C H 0.988701 0.614265 0.556258 0.044 Uiso 1 1 calc R U . . .
C10 C 0.49849(13) 0.87787(8) 0.74400(9) 0.0241(3) Uani 1 1 d . . . . .
H10A H 0.479722 0.823717 0.781105 0.029 Uiso 1 1 calc R U . . .
C11 C 0.57154(17) 0.94211(10) 0.81007(11) 0.0404(4) Uani 1 1 d . . . . .
H11A H 0.653698 0.915257 0.833389 0.061 Uiso 1 1 calc R U . . .
H11B H 0.515753 0.956346 0.863751 0.061 Uiso 1 1 calc R U . . .
H11C H 0.591809 0.995757 0.775245 0.061 Uiso 1 1 calc R U . . .
C12 C 0.36668(15) 0.91643(11) 0.71089(11) 0.0396(4) Uani 1 1 d . . . . .
H12A H 0.321426 0.874860 0.668578 0.059 Uiso 1 1 calc R U . . .
H12B H 0.382035 0.971305 0.676951 0.059 Uiso 1 1 calc R U . . .
H12C H 0.311924 0.927889 0.765877 0.059 Uiso 1 1 calc R U . . .
C13 C 0.64746(11) 0.69876(7) 0.81432(8) 0.0169(2) Uani 1 1 d . . . . .
C14 C 0.86922(12) 0.76589(9) 0.79835(9) 0.0238(3) Uani 1 1 d . . . . .
H14A H 0.850331 0.821730 0.765231 0.029 Uiso 1 1 calc R U . . .
H14B H 0.894587 0.721206 0.751370 0.029 Uiso 1 1 calc R U . . .
C15 C 0.97583(12) 0.77740(9) 0.87417(9) 0.0281(3) Uani 1 1 d . . . . .
H15A H 1.043169 0.820145 0.854277 0.034 Uiso 1 1 calc R U . . .
H15B H 1.019429 0.721048 0.889470 0.034 Uiso 1 1 calc R U . . .
C16 C 0.89876(13) 0.81159(9) 0.95803(9) 0.0289(3) Uani 1 1 d . . . . .
H16A H 0.948937 0.803396 1.018217 0.035 Uiso 1 1 calc R U . . .
H16B H 0.877142 0.874389 0.950207 0.035 Uiso 1 1 calc R U . . .
C17 C 0.77466(13) 0.75554(9) 0.95525(9) 0.0281(3) Uani 1 1 d . . . . .
H17A H 0.787603 0.700906 0.991943 0.034 Uiso 1 1 calc R U . . .
H17B H 0.698588 0.787865 0.980698 0.034 Uiso 1 1 calc R U . . .
C18 C 0.49547(15) 0.50605(9) 0.69393(10) 0.0335(3) Uani 1 1 d . . . . .
H18A H 0.471821 0.504456 0.626353 0.050 Uiso 1 1 calc R U . . .
H18B H 0.440307 0.464522 0.728130 0.050 Uiso 1 1 calc R U . . .
H18C H 0.588453 0.490014 0.702742 0.050 Uiso 1 1 calc R U . . .
C19 C 0.28782(13) 0.67120(10) 0.72773(10) 0.0325(3) Uani 1 1 d . . . . .
H19A H 0.224664 0.629852 0.754304 0.049 Uiso 1 1 calc R U . . .
H19B H 0.267400 0.679927 0.660296 0.049 Uiso 1 1 calc R U . . .
H19C H 0.281903 0.727296 0.760995 0.049 Uiso 1 1 calc R U . . .
C20 C 0.58637(12) 0.60203(8) 0.94764(8) 0.0212(2) Uani 1 1 d . . . . .
H20A H 0.566501 0.639737 1.002522 0.025 Uiso 1 1 calc R U . . .
H20B H 0.680930 0.586126 0.951502 0.025 Uiso 1 1 calc R U . . .
C21 C 0.50243(12) 0.51960(8) 0.95058(8) 0.0209(2) Uani 1 1 d . . . . .
H21A H 0.411663 0.533767 0.928504 0.025 Uiso 1 1 calc R U . . .
H21B H 0.538788 0.475714 0.906666 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.9189(10) . ?
Al1 N1 1.9290(10) . ?
Al1 C18 1.9561(14) . ?
Al1 C19 1.9645(14) . ?
N1 C13 1.3549(15) . ?
N1 C1 1.4264(14) . ?
N2 C13 1.3465(14) . ?
N2 C20 1.4580(14) . ?
N3 C13 1.3441(15) . ?
N3 C14 1.4767(15) . ?
N3 C17 1.4779(15) . ?
C1 C6 1.4065(16) . ?
C1 C2 1.4117(16) . ?
C2 C3 1.3967(16) . ?
C2 C7 1.5214(16) . ?
C3 C4 1.3845(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3837(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3971(17) . ?
C5 H5A 0.9500 . ?
C6 C10 1.5222(16) . ?
C7 C8 1.5280(18) . ?
C7 C9 1.5337(16) . ?
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 1.5259(19) . ?
C10 C11 1.5348(19) . ?
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 . ?
C14 C15 1.5167(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5251(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5226(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5215(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C21 1.521(2) 3_667 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 69.69(4) . . ?
N2 Al1 C18 114.81(6) . . ?
N1 Al1 C18 113.13(5) . . ?
N2 Al1 C19 116.86(6) . . ?
N1 Al1 C19 118.03(5) . . ?
C18 Al1 C19 116.17(7) . . ?
C1 N1 Al1 137.31(8) . . ?
C13 N2 C20 124.53(10) . . ?
C20 N2 Al1 135.41(8) . . ?
C13 N3 C14 123.62(10) . . ?
C13 N3 C17 125.14(10) . . ?
C14 N3 C17 111.24(9) . . ?
C6 C1 C2 120.86(10) . . ?
C6 C1 N1 120.43(10) . . ?
C2 C1 N1 118.47(10) . . ?
C3 C2 C1 118.39(11) . . ?
C3 C2 C7 120.09(10) . . ?
C1 C2 C7 121.52(10) . . ?
C4 C3 C2 121.08(11) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.02(11) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.07(11) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 118.53(11) . . ?
C5 C6 C10 119.03(11) . . ?
C1 C6 C10 122.45(10) . . ?
C2 C7 C8 112.10(10) . . ?
C2 C7 C9 111.86(10) . . ?
C8 C7 C9 109.79(10) . . ?
C2 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C9 C7 H7A 107.6 . . ?
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 112.60(11) . . ?
C6 C10 C11 110.34(11) . . ?
C12 C10 C11 110.40(12) . . ?
C6 C10 H10A 107.8 . . ?
C12 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
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 . . ?
N3 C13 N2 126.11(10) . . ?
N3 C13 N1 124.92(10) . . ?
N2 C13 N1 108.94(10) . . ?
N3 C14 C15 102.67(10) . . ?
N3 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
N3 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 102.65(10) . . ?
C14 C15 H15A 111.2 . . ?
C16 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.2 . . ?
C17 C16 C15 102.94(10) . . ?
C17 C16 H16A 111.2 . . ?
C15 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
N3 C17 C16 103.26(10) . . ?
N3 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
N3 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 109.73(10) . . ?
N2 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C21 C20 112.32(13) 3_667 . ?
C21 C21 H21A 109.1 3_667 . ?
C20 C21 H21A 109.1 . . ?
C21 C21 H21B 109.1 3_667 . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_FO7075_4a
_database_code_depnum_ccdc_archive 'CCDC 2020621'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C40 H66 Al2 N6'
_chemical_formula_sum            'C40 H66 Al2 N6'
_chemical_formula_weight         684.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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                   9.8164(2)
_cell_length_b                   14.8423(2)
_cell_length_c                   14.3275(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.659(2)
_cell_angle_gamma                90
_cell_volume                     2073.40(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13771
_cell_measurement_theta_min      4.309
_cell_measurement_theta_max      74.129

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13771
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.304
_diffrn_reflns_theta_max         74.129
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4086
_reflns_number_gt                3569
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0468P)²+0.6531P] 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         4086
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.54961(4) 0.39945(3) 0.31223(3) 0.02067(11) Uani 1 1 d . . . . .
N1 N 0.45777(10) 0.28745(7) 0.33411(7) 0.0172(2) Uani 1 1 d . . . . .
N2 N 0.43844(10) 0.41282(7) 0.41316(7) 0.0167(2) Uani 1 1 d . . . . .
N3 N 0.30770(11) 0.28597(7) 0.45554(7) 0.0186(2) Uani 1 1 d . . . . .
C1 C 0.41090(12) 0.20937(8) 0.28168(9) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.49557(13) 0.13231(8) 0.28822(9) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.45427(15) 0.05694(9) 0.23485(11) 0.0312(3) Uani 1 1 d . . . . .
H3A H 0.510867 0.004842 0.238616 0.037 Uiso 1 1 calc R U . . .
C4 C 0.33192(16) 0.05665(11) 0.17631(13) 0.0406(4) Uani 1 1 d . . . . .
H4A H 0.303803 0.004248 0.141158 0.049 Uiso 1 1 calc R U . . .
C5 C 0.25096(15) 0.13282(11) 0.16922(11) 0.0343(4) Uani 1 1 d . . . . .
H5A H 0.167506 0.132270 0.128371 0.041 Uiso 1 1 calc R U . . .
C6 C 0.28826(13) 0.21047(9) 0.22034(9) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.63120(13) 0.13192(9) 0.35112(9) 0.0221(3) Uani 1 1 d . . . . .
H7A H 0.625837 0.178601 0.400886 0.026 Uiso 1 1 calc R U . . .
C8 C 0.66240(17) 0.04148(10) 0.40006(11) 0.0342(3) Uani 1 1 d . . . . .
H8A H 0.585209 0.024021 0.433827 0.051 Uiso 1 1 calc R U . . .
H8B H 0.745551 0.046991 0.444674 0.051 Uiso 1 1 calc R U . . .
H8C H 0.676452 -0.004532 0.353067 0.051 Uiso 1 1 calc R U . . .
C9 C 0.74764(14) 0.15836(10) 0.29442(11) 0.0309(3) Uani 1 1 d . . . . .
H9A H 0.726298 0.216312 0.263332 0.046 Uiso 1 1 calc R U . . .
H9B H 0.758012 0.112108 0.246944 0.046 Uiso 1 1 calc R U . . .
H9C H 0.833266 0.163623 0.336622 0.046 Uiso 1 1 calc R U . . .
C10 C 0.19570(13) 0.29274(9) 0.20759(10) 0.0249(3) Uani 1 1 d . . . . .
H10A H 0.241313 0.343090 0.245672 0.030 Uiso 1 1 calc R U . . .
C11 C 0.05670(15) 0.27517(11) 0.24217(12) 0.0358(4) Uani 1 1 d . . . . .
H11A H 0.070280 0.258378 0.308747 0.054 Uiso 1 1 calc R U . . .
H11B H 0.010066 0.226019 0.205610 0.054 Uiso 1 1 calc R U . . .
H11C H 0.000541 0.329832 0.234325 0.054 Uiso 1 1 calc R U . . .
C12 C 0.17453(17) 0.32256(13) 0.10498(11) 0.0406(4) Uani 1 1 d . . . . .
H12A H 0.263886 0.330649 0.081904 0.061 Uiso 1 1 calc R U . . .
H12B H 0.124085 0.379656 0.099911 0.061 Uiso 1 1 calc R U . . .
H12C H 0.122031 0.276509 0.067245 0.061 Uiso 1 1 calc R U . . .
C13 C 0.39607(11) 0.32651(8) 0.40360(8) 0.0153(2) Uani 1 1 d . . . . .
C14 C 0.28941(14) 0.18740(8) 0.46225(10) 0.0234(3) Uani 1 1 d . . . . .
H14A H 0.378468 0.156582 0.478370 0.028 Uiso 1 1 calc R U . . .
H14B H 0.243649 0.162358 0.402656 0.028 Uiso 1 1 calc R U . . .
C15 C 0.19883(15) 0.17837(10) 0.54119(11) 0.0305(3) Uani 1 1 d . . . . .
H15A H 0.254377 0.178682 0.603447 0.037 Uiso 1 1 calc R U . . .
H15B H 0.143979 0.122281 0.534566 0.037 Uiso 1 1 calc R U . . .
C16 C 0.10697(14) 0.26144(9) 0.52838(10) 0.0270(3) Uani 1 1 d . . . . .
H16A H 0.032670 0.253014 0.476196 0.032 Uiso 1 1 calc R U . . .
H16B H 0.066025 0.275598 0.586634 0.032 Uiso 1 1 calc R U . . .
C17 C 0.20651(13) 0.33499(9) 0.50549(10) 0.0238(3) Uani 1 1 d . . . . .
H17A H 0.158849 0.381923 0.464839 0.029 Uiso 1 1 calc R U . . .
H17B H 0.251289 0.363581 0.563527 0.029 Uiso 1 1 calc R U . . .
C18 C 0.47981(17) 0.46256(11) 0.19586(11) 0.0360(4) Uani 1 1 d . . . . .
H18A H 0.532861 0.517811 0.190143 0.054 Uiso 1 1 calc R U . . .
H18B H 0.383038 0.477928 0.197570 0.054 Uiso 1 1 calc R U . . .
H18C H 0.488709 0.423400 0.141825 0.054 Uiso 1 1 calc R U . . .
C19 C 0.74824(14) 0.40105(10) 0.35126(12) 0.0327(3) Uani 1 1 d . . . . .
H19A H 0.796332 0.375441 0.301200 0.049 Uiso 1 1 calc R U . . .
H19B H 0.768822 0.365231 0.408622 0.049 Uiso 1 1 calc R U . . .
H19C H 0.778608 0.463287 0.363426 0.049 Uiso 1 1 calc R U . . .
C20 C 0.44212(12) 0.46549(8) 0.49869(8) 0.0166(2) Uani 1 1 d . . . . .
H20A H 0.457562 0.425351 0.554094 0.020 Uiso 1 1 calc R U . . .
H20B H 0.353377 0.496738 0.500560 0.020 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.9202(11) . ?
Al1 N1 1.9339(11) . ?
Al1 C18 1.9652(16) . ?
Al1 C19 1.9652(15) . ?
N1 C13 1.3542(16) . ?
N1 C1 1.4279(15) . ?
N2 C13 1.3489(15) . ?
N2 C20 1.4505(15) . ?
N3 C13 1.3484(16) . ?
N3 C14 1.4784(16) . ?
N3 C17 1.4809(16) . ?
C1 C6 1.4059(18) . ?
C1 C2 1.4106(17) . ?
C2 C3 1.3887(18) . ?
C2 C7 1.5187(18) . ?
C3 C4 1.383(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3916(19) . ?
C5 H5A 0.9500 . ?
C6 C10 1.5204(18) . ?
C7 C9 1.5283(19) . ?
C7 C8 1.5289(19) . ?
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 1.526(2) . ?
C10 C11 1.5270(19) . ?
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 . ?
C14 C15 1.5234(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5259(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C20 1.527(2) 3_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 69.54(4) . . ?
N2 Al1 C18 114.65(6) . . ?
N1 Al1 C18 115.09(6) . . ?
N2 Al1 C19 114.60(6) . . ?
N1 Al1 C19 115.47(6) . . ?
C18 Al1 C19 118.19(7) . . ?
C1 N1 Al1 137.75(8) . . ?
C13 N2 C20 125.09(10) . . ?
C13 N2 Al1 91.19(7) . . ?
C20 N2 Al1 136.99(8) . . ?
C13 N3 C14 124.63(10) . . ?
C13 N3 C17 123.91(10) . . ?
C14 N3 C17 111.18(10) . . ?
C6 C1 C2 120.41(11) . . ?
C6 C1 N1 121.32(11) . . ?
C2 C1 N1 118.14(11) . . ?
C3 C2 C1 118.98(12) . . ?
C3 C2 C7 120.23(12) . . ?
C1 C2 C7 120.78(11) . . ?
C4 C3 C2 120.93(13) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 119.65(13) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.73(13) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 118.26(12) . . ?
C5 C6 C10 119.00(12) . . ?
C1 C6 C10 122.74(12) . . ?
C2 C7 C9 109.99(11) . . ?
C2 C7 C8 113.00(11) . . ?
C9 C7 C8 110.30(11) . . ?
C2 C7 H7A 107.8 . . ?
C9 C7 H7A 107.8 . . ?
C8 C7 H7A 107.8 . . ?
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 111.18(12) . . ?
C6 C10 C11 111.59(12) . . ?
C12 C10 C11 109.57(12) . . ?
C6 C10 H10A 108.1 . . ?
C12 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
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 . . ?
N3 C13 N2 125.33(11) . . ?
N3 C13 N1 125.86(11) . . ?
N2 C13 N1 108.81(10) . . ?
N3 C14 C15 102.78(10) . . ?
N3 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
N3 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 103.13(11) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 C15 102.69(11) . . ?
C17 C16 H16A 111.2 . . ?
C15 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
N3 C17 C16 103.56(10) . . ?
N3 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
N3 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C20 109.14(12) . 3_666 ?
N2 C20 H20A 109.9 . . ?
C20 C20 H20A 109.9 3_666 . ?
N2 C20 H20B 109.9 . . ?
C20 C20 H20B 109.9 3_666 . ?
H20A C20 H20B 108.3 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_FO7096_7d
_database_code_depnum_ccdc_archive 'CCDC 2020629'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C42 H60 Al2 Cl4 N4'
_chemical_formula_sum            'C42 H60 Al2 Cl4 N4'
_chemical_formula_weight         816.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.8904(2)
_cell_length_b                   15.60507(14)
_cell_length_c                   16.45733(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.7305(12)
_cell_angle_gamma                90
_cell_volume                     4498.60(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    33016
_cell_measurement_theta_min      3.794
_cell_measurement_theta_max      73.413

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    3.015
_shelx_estimated_absorpt_T_min   0.482
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33016
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.794
_diffrn_reflns_theta_max         73.413
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8841
_reflns_number_gt                7842
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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)+(0.0395P)²+1.6229P] 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         8841
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.09005(3) 0.54246(3) -0.31358(4) 0.05859(15) Uani 1 1 d . . . . .
Cl2 Cl 0.25089(2) 0.66967(2) -0.31345(2) 0.03290(9) Uani 1 1 d . . . . .
Cl3 Cl 0.22377(2) 0.34990(2) 0.06658(2) 0.03282(9) Uani 1 1 d . . . . .
Cl4 Cl 0.40815(2) 0.42828(2) 0.13154(2) 0.03047(9) Uani 1 1 d . . . . .
Al1 Al 0.15317(2) 0.65022(2) -0.26360(3) 0.02408(9) Uani 1 1 d . . . . .
Al2 Al 0.33875(2) 0.33950(2) 0.05417(2) 0.01864(9) Uani 1 1 d . . . . .
N1 N 0.09784(6) 0.74954(7) -0.24763(7) 0.0211(2) Uani 1 1 d . . . . .
N2 N 0.15744(7) 0.66613(7) -0.15029(7) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.35624(7) 0.32023(7) -0.05235(7) 0.0223(2) Uani 1 1 d . . . . .
N4 N 0.37979(6) 0.22793(6) 0.04809(7) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.06040(8) 0.81854(8) -0.29747(8) 0.0222(3) Uani 1 1 d . . . . .
C2 C -0.01679(8) 0.80899(10) -0.33615(9) 0.0284(3) Uani 1 1 d . . . . .
C3 C -0.05060(9) 0.87393(12) -0.38982(10) 0.0374(4) Uani 1 1 d . . . . .
H3A H -0.102727 0.868943 -0.416547 0.045 Uiso 1 1 calc R U . . .
C4 C -0.00972(10) 0.94496(11) -0.40463(10) 0.0401(4) Uani 1 1 d . . . . .
H4A H -0.033907 0.988575 -0.440952 0.048 Uiso 1 1 calc R U . . .
C5 C 0.06621(10) 0.95309(10) -0.36696(9) 0.0337(3) Uani 1 1 d . . . . .
H5A H 0.093853 1.002242 -0.377995 0.040 Uiso 1 1 calc R U . . .
C6 C 0.10314(8) 0.89019(9) -0.31281(8) 0.0254(3) Uani 1 1 d . . . . .
C7 C -0.06354(8) 0.73165(11) -0.32159(10) 0.0354(3) Uani 1 1 d . . . . .
H7A H -0.033468 0.698568 -0.273910 0.043 Uiso 1 1 calc R U . . .
C8 C -0.07881(11) 0.67284(13) -0.39745(12) 0.0511(5) Uani 1 1 d . . . . .
H8A H -0.030156 0.654829 -0.410612 0.077 Uiso 1 1 calc R U . . .
H8B H -0.108886 0.703720 -0.444883 0.077 Uiso 1 1 calc R U . . .
H8C H -0.107196 0.622253 -0.385473 0.077 Uiso 1 1 calc R U . . .
C9 C -0.13968(11) 0.75729(17) -0.29930(15) 0.0648(6) Uani 1 1 d . . . . .
H9A H -0.130290 0.798799 -0.253674 0.097 Uiso 1 1 calc R U . . .
H9B H -0.164503 0.706310 -0.282180 0.097 Uiso 1 1 calc R U . . .
H9C H -0.172894 0.783141 -0.347820 0.097 Uiso 1 1 calc R U . . .
C10 C 0.18713(9) 0.90191(9) -0.27362(9) 0.0289(3) Uani 1 1 d . . . . .
H10A H 0.203473 0.852384 -0.235596 0.035 Uiso 1 1 calc R U . . .
C11 C 0.23640(9) 0.90240(11) -0.33961(10) 0.0368(4) Uani 1 1 d . . . . .
H11A H 0.229132 0.848534 -0.370836 0.055 Uiso 1 1 calc R U . . .
H11B H 0.290255 0.908410 -0.312606 0.055 Uiso 1 1 calc R U . . .
H11C H 0.221350 0.950573 -0.377622 0.055 Uiso 1 1 calc R U . . .
C12 C 0.20089(11) 0.98441(11) -0.22225(11) 0.0456(4) Uani 1 1 d . . . . .
H12A H 0.169119 0.984068 -0.180256 0.068 Uiso 1 1 calc R U . . .
H12B H 0.187525 1.034034 -0.258816 0.068 Uiso 1 1 calc R U . . .
H12C H 0.254815 0.987896 -0.194829 0.068 Uiso 1 1 calc R U . . .
C13 C 0.11164(8) 0.73531(8) -0.16529(8) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.08129(9) 0.78461(9) -0.09890(9) 0.0291(3) Uani 1 1 d . . . . .
C15 C 0.02980(11) 0.86047(10) -0.13315(10) 0.0396(4) Uani 1 1 d . . . . .
H15A H -0.014544 0.839503 -0.173335 0.059 Uiso 1 1 calc R U . . .
H15B H 0.058562 0.900906 -0.160528 0.059 Uiso 1 1 calc R U . . .
H15C H 0.012499 0.889421 -0.087440 0.059 Uiso 1 1 calc R U . . .
C16 C 0.14951(12) 0.82114(12) -0.03607(11) 0.0483(5) Uani 1 1 d . . . . .
H16A H 0.179776 0.858260 -0.065010 0.073 Uiso 1 1 calc R U . . .
H16B H 0.181439 0.773932 -0.009334 0.073 Uiso 1 1 calc R U . . .
H16C H 0.130737 0.854477 0.006118 0.073 Uiso 1 1 calc R U . . .
C17 C 0.03346(12) 0.72318(11) -0.05722(12) 0.0469(4) Uani 1 1 d . . . . .
H17A H -0.007759 0.698850 -0.099330 0.070 Uiso 1 1 calc R U . . .
H17B H 0.011565 0.754608 -0.016081 0.070 Uiso 1 1 calc R U . . .
H17C H 0.066080 0.676882 -0.029669 0.070 Uiso 1 1 calc R U . . .
C18 C 0.18140(9) 0.61559(10) -0.07460(10) 0.0355(4) Uani 1 1 d . . . . .
H18A H 0.144333 0.568866 -0.072831 0.043 Uiso 1 1 calc R U . . .
H18B H 0.183186 0.652445 -0.025278 0.043 Uiso 1 1 calc R U . . .
C19 C 0.25956(9) 0.57831(9) -0.07371(9) 0.0283(3) Uani 1 1 d . . . . .
C20 C 0.32497(10) 0.62543(9) -0.04183(10) 0.0349(3) Uani 1 1 d . . . . .
H20A H 0.320459 0.680636 -0.018966 0.042 Uiso 1 1 calc R U . . .
C21 C 0.39636(9) 0.59262(9) -0.04316(10) 0.0359(4) Uani 1 1 d . . . . .
H21A H 0.440641 0.625710 -0.022119 0.043 Uiso 1 1 calc R U . . .
C22 C 0.40368(8) 0.51143(9) -0.07514(9) 0.0293(3) Uani 1 1 d . . . . .
H22A H 0.452938 0.489374 -0.076358 0.035 Uiso 1 1 calc R U . . .
C23 C 0.33921(8) 0.46226(8) -0.10539(8) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.26743(8) 0.49661(9) -0.10514(8) 0.0249(3) Uani 1 1 d . . . . .
H24A H 0.223097 0.463829 -0.126738 0.030 Uiso 1 1 calc R U . . .
C25 C 0.34777(8) 0.36988(8) -0.12937(8) 0.0250(3) Uani 1 1 d . . . . .
H25A H 0.302150 0.350763 -0.169994 0.030 Uiso 1 1 calc R U . . .
H25B H 0.393271 0.362796 -0.154351 0.030 Uiso 1 1 calc R U . . .
C26 C 0.38264(7) 0.24056(8) -0.03231(8) 0.0200(3) Uani 1 1 d . . . . .
C27 C 0.41111(9) 0.17919(8) -0.09147(8) 0.0261(3) Uani 1 1 d . . . . .
C28 C 0.42247(11) 0.08699(9) -0.05856(10) 0.0370(4) Uani 1 1 d . . . . .
H28A H 0.462026 0.086211 -0.007722 0.055 Uiso 1 1 calc R U . . .
H28B H 0.438196 0.050421 -0.100515 0.055 Uiso 1 1 calc R U . . .
H28C H 0.374420 0.065506 -0.046467 0.055 Uiso 1 1 calc R U . . .
C29 C 0.35252(11) 0.17520(10) -0.17410(10) 0.0397(4) Uani 1 1 d . . . . .
H29A H 0.351130 0.230500 -0.202591 0.060 Uiso 1 1 calc R U . . .
H29B H 0.301879 0.162435 -0.163054 0.060 Uiso 1 1 calc R U . . .
H29C H 0.367261 0.130134 -0.209224 0.060 Uiso 1 1 calc R U . . .
C30 C 0.48814(10) 0.21233(10) -0.10558(11) 0.0369(4) Uani 1 1 d . . . . .
H30A H 0.524446 0.215288 -0.052340 0.055 Uiso 1 1 calc R U . . .
H30B H 0.481428 0.269582 -0.130469 0.055 Uiso 1 1 calc R U . . .
H30C H 0.507769 0.173300 -0.142950 0.055 Uiso 1 1 calc R U . . .
C31 C 0.40130(8) 0.15550(8) 0.10146(8) 0.0203(3) Uani 1 1 d . . . . .
C32 C 0.47737(8) 0.14604(8) 0.14444(8) 0.0228(3) Uani 1 1 d . . . . .
C33 C 0.49449(8) 0.07854(9) 0.20073(9) 0.0268(3) Uani 1 1 d . . . . .
H33A H 0.545470 0.071405 0.230503 0.032 Uiso 1 1 calc R U . . .
C34 C 0.43882(9) 0.02173(9) 0.21413(9) 0.0281(3) Uani 1 1 d . . . . .
H34A H 0.451700 -0.024126 0.252389 0.034 Uiso 1 1 calc R U . . .
C35 C 0.36456(9) 0.03203(8) 0.17166(9) 0.0273(3) Uani 1 1 d . . . . .
H35A H 0.326584 -0.007122 0.181153 0.033 Uiso 1 1 calc R U . . .
C36 C 0.34398(8) 0.09876(8) 0.11502(8) 0.0227(3) Uani 1 1 d . . . . .
C37 C 0.54049(8) 0.20693(9) 0.13248(9) 0.0262(3) Uani 1 1 d . . . . .
H37A H 0.520185 0.243312 0.082884 0.031 Uiso 1 1 calc R U . . .
C38 C 0.61083(10) 0.15966(11) 0.11601(12) 0.0408(4) Uani 1 1 d . . . . .
H38A H 0.596002 0.122726 0.067232 0.061 Uiso 1 1 calc R U . . .
H38B H 0.632736 0.124547 0.164368 0.061 Uiso 1 1 calc R U . . .
H38C H 0.648812 0.201425 0.105880 0.061 Uiso 1 1 calc R U . . .
C39 C 0.56228(9) 0.26637(10) 0.20742(10) 0.0363(4) Uani 1 1 d . . . . .
H39A H 0.516888 0.297350 0.216049 0.054 Uiso 1 1 calc R U . . .
H39B H 0.600790 0.307485 0.197331 0.054 Uiso 1 1 calc R U . . .
H39C H 0.583133 0.232361 0.256899 0.054 Uiso 1 1 calc R U . . .
C40 C 0.26099(8) 0.10809(9) 0.07130(9) 0.0272(3) Uani 1 1 d . . . . .
H40A H 0.257725 0.154665 0.028991 0.033 Uiso 1 1 calc R U . . .
C41 C 0.21258(9) 0.13441(11) 0.13390(10) 0.0370(4) Uani 1 1 d . . . . .
H41A H 0.233176 0.187269 0.161975 0.056 Uiso 1 1 calc R U . . .
H41B H 0.213791 0.088729 0.175005 0.056 Uiso 1 1 calc R U . . .
H41C H 0.159790 0.144089 0.104789 0.056 Uiso 1 1 calc R U . . .
C42 C 0.22991(10) 0.02558(10) 0.02657(10) 0.0393(4) Uani 1 1 d . . . . .
H42A H 0.261214 0.009838 -0.013553 0.059 Uiso 1 1 calc R U . . .
H42B H 0.177046 0.034704 -0.002584 0.059 Uiso 1 1 calc R U . . .
H42C H 0.231562 -0.020644 0.067212 0.059 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
Cl1 Al1 2.0981(5) . ?
Cl2 Al1 2.0988(6) . ?
Cl3 Al2 2.1143(5) . ?
Cl4 Al2 2.1069(5) . ?
Al1 N2 1.8674(13) . ?
Al1 N1 1.8859(11) . ?
Al2 N3 1.8667(12) . ?
Al2 N4 1.9002(11) . ?
N1 C13 1.3455(17) . ?
N1 C1 1.4345(16) . ?
N2 C13 1.3475(17) . ?
N2 C18 1.4629(18) . ?
N3 C26 1.3469(16) . ?
N3 C25 1.4670(16) . ?
N4 C26 1.3489(17) . ?
N4 C31 1.4351(16) . ?
C1 C2 1.4060(19) . ?
C1 C6 1.406(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.515(2) . ?
C3 C4 1.377(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3982(19) . ?
C5 H5A 0.9500 . ?
C6 C10 1.521(2) . ?
C7 C8 1.529(2) . ?
C7 C9 1.534(2) . ?
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 C11 1.532(2) . ?
C10 C12 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 1.5237(19) . ?
C14 C15 1.5351(19) . ?
C14 C17 1.536(2) . ?
C14 C16 1.540(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.512(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.391(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.380(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(2) . ?
C23 C25 1.5106(18) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5252(18) . ?
C27 C30 1.533(2) . ?
C27 C28 1.5363(19) . ?
C27 C29 1.540(2) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.4067(18) . ?
C31 C32 1.4081(19) . ?
C32 C33 1.3951(18) . ?
C32 C37 1.5189(19) . ?
C33 C34 1.384(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.3962(18) . ?
C35 H35A 0.9500 . ?
C36 C40 1.5194(19) . ?
C37 C39 1.529(2) . ?
C37 C38 1.530(2) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.531(2) . ?
C40 C41 1.531(2) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 70.59(5) . . ?
N2 Al1 Cl1 114.05(5) . . ?
N1 Al1 Cl1 117.22(4) . . ?
N2 Al1 Cl2 120.20(5) . . ?
N1 Al1 Cl2 115.99(4) . . ?
Cl1 Al1 Cl2 112.79(2) . . ?
N3 Al2 N4 70.28(5) . . ?
N3 Al2 Cl4 118.86(4) . . ?
N4 Al2 Cl4 116.60(4) . . ?
C13 N1 C1 131.95(11) . . ?
C13 N1 Al1 90.61(8) . . ?
C1 N1 Al1 137.27(9) . . ?
C13 N2 C18 130.54(12) . . ?
C18 N2 Al1 136.39(10) . . ?
C26 N3 C25 131.96(11) . . ?
C25 N3 Al2 135.95(9) . . ?
C26 N4 C31 131.04(11) . . ?
C31 N4 Al2 138.40(9) . . ?
C2 C1 C6 121.53(12) . . ?
C2 C1 N1 118.74(12) . . ?
C6 C1 N1 119.45(12) . . ?
C3 C2 C1 117.90(14) . . ?
C3 C2 C7 119.70(13) . . ?
C1 C2 C7 122.40(13) . . ?
C4 C3 C2 121.21(14) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.29(14) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 121.10(15) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 117.96(13) . . ?
C5 C6 C10 118.95(13) . . ?
C1 C6 C10 123.10(12) . . ?
C2 C7 C8 111.22(13) . . ?
C2 C7 C9 112.06(16) . . ?
C8 C7 C9 109.38(15) . . ?
C2 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C9 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 C11 111.18(12) . . ?
C6 C10 C12 111.66(13) . . ?
C11 C10 C12 109.63(14) . . ?
C6 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C12 C10 H10A 108.1 . . ?
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 N2 107.28(11) . . ?
N1 C13 C14 128.29(12) . . ?
N2 C13 C14 124.41(12) . . ?
C13 C14 C15 113.63(12) . . ?
C13 C14 C17 108.49(12) . . ?
C15 C14 C17 107.34(14) . . ?
C13 C14 C16 108.61(13) . . ?
C15 C14 C16 107.20(13) . . ?
C17 C14 C16 111.63(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.03(12) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C24 118.86(14) . . ?
C20 C19 C18 120.37(14) . . ?
C24 C19 C18 120.76(14) . . ?
C21 C20 C19 120.53(14) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.23(14) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C23 120.26(14) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 119.01(13) . . ?
C22 C23 C25 119.96(13) . . ?
C24 C23 C25 120.71(13) . . ?
C23 C24 C19 121.08(13) . . ?
C23 C24 H24A 119.5 . . ?
C19 C24 H24A 119.5 . . ?
N3 C25 C23 106.05(11) . . ?
N3 C25 H25A 110.5 . . ?
C23 C25 H25A 110.5 . . ?
N3 C25 H25B 110.5 . . ?
C23 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
N3 C26 N4 107.08(11) . . ?
N3 C26 C27 124.70(12) . . ?
N4 C26 C27 128.21(11) . . ?
C26 C27 C30 108.18(11) . . ?
C26 C27 C28 113.61(11) . . ?
C30 C27 C28 108.10(13) . . ?
C26 C27 C29 109.47(12) . . ?
C30 C27 C29 110.57(13) . . ?
C28 C27 C29 106.91(12) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.04(12) . . ?
C36 C31 N4 118.64(12) . . ?
C32 C31 N4 120.11(11) . . ?
C33 C32 C31 118.17(12) . . ?
C33 C32 C37 119.32(12) . . ?
C31 C32 C37 122.51(11) . . ?
C34 C33 C32 121.43(13) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C35 C34 C33 119.66(12) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 121.44(13) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C31 118.26(13) . . ?
C35 C36 C40 119.16(12) . . ?
C31 C36 C40 122.57(12) . . ?
C32 C37 C39 110.45(12) . . ?
C32 C37 C38 112.42(12) . . ?
C39 C37 C38 110.57(13) . . ?
C32 C37 H37A 107.7 . . ?
C39 C37 H37A 107.7 . . ?
C38 C37 H37A 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 111.82(12) . . ?
C36 C40 C41 109.82(12) . . ?
C42 C40 C41 110.46(13) . . ?
C36 C40 H40A 108.2 . . ?
C42 C40 H40A 108.2 . . ?
C41 C40 H40A 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_FO7099_5c
_database_code_depnum_ccdc_archive 'CCDC 2020626'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C38 H60 Al2 I4 N4'
_chemical_formula_sum            'C38 H60 Al2 I4 N4'
_chemical_formula_weight         1134.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.1421(2)
_cell_length_b                   16.2451(3)
_cell_length_c                   13.8772(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.334(2)
_cell_angle_gamma                90
_cell_volume                     2276.50(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13133
_cell_measurement_theta_min      4.200
_cell_measurement_theta_max      73.316

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    22.085
_shelx_estimated_absorpt_T_min   0.140
_shelx_estimated_absorpt_T_max   0.341
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13133
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.200
_diffrn_reflns_theta_max         73.316
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4508
_reflns_number_gt                4090
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0318P)²+0.1301P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4508
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.77864(2) 0.32460(2) 0.23827(2) 0.02552(7) Uani 1 1 d . . . . .
I2 I 0.50792(2) 0.48033(2) 0.34827(2) 0.03549(8) Uani 1 1 d . . . . .
Al1 Al 0.54000(8) 0.35833(4) 0.24539(5) 0.01675(15) Uani 1 1 d . . . . .
N1 N 0.4147(2) 0.27257(12) 0.25215(15) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.4309(2) 0.35383(13) 0.12929(16) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.3877(3) 0.20595(15) 0.31498(18) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.4500(3) 0.12971(16) 0.3036(2) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.4272(3) 0.06648(16) 0.3685(2) 0.0286(6) Uani 1 1 d . . . . .
H3A H 0.467096 0.014213 0.361234 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3481(3) 0.07854(17) 0.4427(2) 0.0277(6) Uani 1 1 d . . . . .
H4A H 0.333925 0.034906 0.486098 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2891(3) 0.15441(18) 0.4538(2) 0.0242(6) Uani 1 1 d . . . . .
H5A H 0.234640 0.162039 0.505192 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3078(3) 0.21998(15) 0.39147(19) 0.0183(5) Uani 1 1 d . . . . .
C7 C 0.5422(4) 0.11334(16) 0.2253(2) 0.0300(7) Uani 1 1 d . . . . .
H7A H 0.547610 0.164817 0.186390 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4907(5) 0.0438(2) 0.1561(3) 0.0464(9) Uani 1 1 d . . . . .
H8A H 0.403619 0.058989 0.124548 0.070 Uiso 1 1 calc R U . . .
H8B H 0.483030 -0.007182 0.192867 0.070 Uiso 1 1 calc R U . . .
H8C H 0.552701 0.035491 0.106864 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6818(4) 0.0930(2) 0.2707(3) 0.0387(8) Uani 1 1 d . . . . .
H9A H 0.712781 0.137068 0.315520 0.058 Uiso 1 1 calc R U . . .
H9B H 0.741887 0.088143 0.219671 0.058 Uiso 1 1 calc R U . . .
H9C H 0.680050 0.040877 0.306093 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2441(3) 0.30226(16) 0.4091(2) 0.0214(5) Uani 1 1 d . . . . .
H10A H 0.256607 0.338905 0.352806 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0956(3) 0.2945(2) 0.4183(3) 0.0347(7) Uani 1 1 d . . . . .
H11A H 0.053953 0.263553 0.362889 0.052 Uiso 1 1 calc R U . . .
H11B H 0.056061 0.349456 0.419461 0.052 Uiso 1 1 calc R U . . .
H11C H 0.081464 0.265348 0.478309 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3105(3) 0.34279(18) 0.5001(2) 0.0288(6) Uani 1 1 d . . . . .
H12A H 0.405730 0.347954 0.494423 0.043 Uiso 1 1 calc R U . . .
H12B H 0.296132 0.308922 0.556624 0.043 Uiso 1 1 calc R U . . .
H12C H 0.272311 0.397556 0.507753 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3578(3) 0.29324(14) 0.16364(18) 0.0170(5) Uani 1 1 d . . . . .
C14 C 0.2283(3) 0.26081(16) 0.11293(19) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.2493(4) 0.2329(2) 0.0091(2) 0.0317(7) Uani 1 1 d . . . . .
H15A H 0.281186 0.279474 -0.027209 0.048 Uiso 1 1 calc R U . . .
H15B H 0.165214 0.213104 -0.023226 0.048 Uiso 1 1 calc R U . . .
H15C H 0.314823 0.188429 0.011688 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1271(3) 0.33128(19) 0.1113(3) 0.0309(6) Uani 1 1 d . . . . .
H16A H 0.120121 0.350772 0.177470 0.046 Uiso 1 1 calc R U . . .
H16B H 0.040500 0.311391 0.083648 0.046 Uiso 1 1 calc R U . . .
H16C H 0.156110 0.376627 0.071762 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1694(3) 0.18732(18) 0.1638(2) 0.0294(6) Uani 1 1 d . . . . .
H17A H 0.151393 0.203431 0.229382 0.044 Uiso 1 1 calc R U . . .
H17B H 0.232547 0.141504 0.167396 0.044 Uiso 1 1 calc R U . . .
H17C H 0.086742 0.170134 0.127181 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4171(3) 0.39880(15) 0.03774(19) 0.0204(5) Uani 1 1 d . . . . .
H18A H 0.322910 0.412785 0.020282 0.024 Uiso 1 1 calc R U . . .
H18B H 0.447781 0.364074 -0.014389 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4996(3) 0.47739(15) 0.04821(19) 0.0211(5) Uani 1 1 d . . . . .
H19A H 0.591665 0.463344 0.072743 0.025 Uiso 1 1 calc R U . . .
H19B H 0.463023 0.514085 0.096072 0.025 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
I1 Al1 2.4925(8) . ?
I2 Al1 2.4816(7) . ?
Al1 N2 1.869(2) . ?
Al1 N1 1.894(2) . ?
N1 C13 1.350(3) . ?
N1 C1 1.432(3) . ?
N2 C13 1.346(3) . ?
N2 C18 1.461(3) . ?
C1 C2 1.406(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.521(4) . ?
C3 C4 1.377(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C10 1.514(4) . ?
C7 C9 1.531(5) . ?
C7 C8 1.542(5) . ?
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(4) . ?
C10 C11 1.529(4) . ?
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 1.525(4) . ?
C14 C17 1.536(4) . ?
C14 C16 1.536(4) . ?
C14 C15 1.545(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C19 1.527(5) 3_665 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 70.58(9) . . ?
N2 Al1 I2 115.36(7) . . ?
N1 Al1 I2 115.75(7) . . ?
N2 Al1 I1 117.17(8) . . ?
N1 Al1 I1 119.93(7) . . ?
I2 Al1 I1 112.21(3) . . ?
C13 N1 C1 130.7(2) . . ?
C1 N1 Al1 138.85(18) . . ?
C13 N2 C18 131.5(2) . . ?
C18 N2 Al1 136.97(18) . . ?
C2 C1 C6 121.5(2) . . ?
C2 C1 N1 119.0(2) . . ?
C6 C1 N1 119.4(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 118.7(2) . . ?
C1 C2 C7 123.2(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C10 119.3(2) . . ?
C1 C6 C10 123.2(2) . . ?
C2 C7 C9 110.5(3) . . ?
C2 C7 C8 112.2(3) . . ?
C9 C7 C8 110.2(3) . . ?
C2 C7 H7A 107.9 . . ?
C9 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
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 110.7(2) . . ?
C6 C10 C11 112.2(2) . . ?
C12 C10 C11 109.3(2) . . ?
C6 C10 H10A 108.2 . . ?
C12 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
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 . . ?
N2 C13 N1 107.6(2) . . ?
N2 C13 C14 124.6(2) . . ?
N1 C13 C14 127.6(2) . . ?
C13 C14 C17 114.3(2) . . ?
C13 C14 C16 107.1(2) . . ?
C17 C14 C16 107.3(2) . . ?
C13 C14 C15 110.2(2) . . ?
C17 C14 C15 107.1(2) . . ?
C16 C14 C15 110.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.2(2) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C19 111.5(3) . 3_665 ?
C18 C19 H19A 109.3 . . ?
C19 C19 H19A 109.3 3_665 . ?
C18 C19 H19B 109.3 . . ?
C19 C19 H19B 109.3 3_665 . ?
H19A C19 H19B 108.0 . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_FO7098_5b
_database_code_depnum_ccdc_archive 'CCDC 2020625'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C37 H58 Al2 I4 N4'
_chemical_formula_sum            'C37 H58 Al2 I4 N4'
_chemical_formula_weight         1120.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2273(2)
_cell_length_b                   13.8795(3)
_cell_length_c                   17.1873(4)
_cell_angle_alpha                66.377(2)
_cell_angle_beta                 86.7647(19)
_cell_angle_gamma                87.4261(19)
_cell_volume                     2231.06(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    25102
_cell_measurement_theta_min      2.809
_cell_measurement_theta_max      74.341

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    22.527
_shelx_estimated_absorpt_T_min   0.104
_shelx_estimated_absorpt_T_max   0.393
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_T_max  0.465
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25102
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         74.341
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8791
_reflns_number_gt                7720
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0483P)²+0.1766P] 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         8791
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
I1 I 0.11097(3) 0.59618(2) 0.85463(2) 0.05087(8) Uani 1 1 d . . . . .
I2 I 0.13962(2) 0.27479(2) 0.99236(2) 0.04404(8) Uani 1 1 d . . . . .
I3 I 0.15270(3) 0.35462(2) 0.47844(2) 0.05257(9) Uani 1 1 d . . . . .
I4 I -0.21561(2) 0.25103(2) 0.57684(2) 0.05065(8) Uani 1 1 d . . . . .
Al1 Al 0.21687(10) 0.42827(8) 0.86287(6) 0.0302(2) Uani 1 1 d . . . . .
Al2 Al 0.02255(10) 0.23341(8) 0.60371(6) 0.0305(2) Uani 1 1 d . . . . .
N1 N 0.3955(3) 0.4240(2) 0.82807(17) 0.0296(5) Uani 1 1 d . . . . .
N2 N 0.2279(3) 0.4167(2) 0.75736(17) 0.0314(6) Uani 1 1 d . . . . .
N3 N 0.0542(3) 0.2192(2) 0.71451(16) 0.0307(6) Uani 1 1 d . . . . .
N4 N 0.0924(3) 0.0973(2) 0.66591(16) 0.0289(5) Uani 1 1 d . . . . .
C1 C 0.5237(3) 0.4179(3) 0.8592(2) 0.0336(7) Uani 1 1 d . . . . .
C2 C 0.5885(4) 0.3201(3) 0.8974(2) 0.0364(7) Uani 1 1 d . . . . .
C3 C 0.7132(4) 0.3189(4) 0.9275(3) 0.0470(9) Uani 1 1 d . . . . .
H3A H 0.759671 0.253744 0.952917 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7700(4) 0.4097(4) 0.9210(3) 0.0518(10) Uani 1 1 d . . . . .
H4A H 0.855321 0.406910 0.941113 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7039(4) 0.5047(4) 0.8858(3) 0.0488(10) Uani 1 1 d . . . . .
H5A H 0.743196 0.566831 0.882857 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5798(4) 0.5107(3) 0.8541(2) 0.0384(8) Uani 1 1 d . . . . .
C7 C 0.5294(4) 0.2171(3) 0.9081(3) 0.0437(9) Uani 1 1 d . . . . .
H7A H 0.446115 0.234477 0.876953 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4941(5) 0.1511(4) 1.0016(3) 0.0544(11) Uani 1 1 d . . . . .
H8A H 0.435761 0.192328 1.024468 0.082 Uiso 1 1 calc R U . . .
H8B H 0.574119 0.130984 1.033764 0.082 Uiso 1 1 calc R U . . .
H8C H 0.449701 0.087651 1.006549 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6173(5) 0.1537(4) 0.8705(3) 0.0570(11) Uani 1 1 d . . . . .
H9A H 0.642865 0.198283 0.811511 0.086 Uiso 1 1 calc R U . . .
H9B H 0.569673 0.093256 0.871951 0.086 Uiso 1 1 calc R U . . .
H9C H 0.695835 0.128859 0.903751 0.086 Uiso 1 1 calc R U . . .
C10 C 0.5110(5) 0.6178(4) 0.8144(3) 0.0511(10) Uani 1 1 d . . . . .
H10A H 0.423199 0.606583 0.797006 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4885(7) 0.6678(6) 0.8779(5) 0.0831(18) Uani 1 1 d . . . . .
H11A H 0.445278 0.617835 0.929853 0.125 Uiso 1 1 calc R U . . .
H11B H 0.432831 0.731184 0.853441 0.125 Uiso 1 1 calc R U . . .
H11C H 0.572820 0.686774 0.891508 0.125 Uiso 1 1 calc R U . . .
C12 C 0.5868(7) 0.6911(4) 0.7340(5) 0.0788(18) Uani 1 1 d . . . . .
H12A H 0.545939 0.761591 0.713559 0.118 Uiso 1 1 calc R U . . .
H12B H 0.585047 0.663455 0.689778 0.118 Uiso 1 1 calc R U . . .
H12C H 0.677844 0.694844 0.747417 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3595(3) 0.4230(3) 0.75424(19) 0.0286(6) Uani 1 1 d . . . . .
C14 C 0.4480(4) 0.4290(3) 0.6772(2) 0.0352(7) Uani 1 1 d . . . . .
C15 C 0.5947(4) 0.4367(4) 0.6876(2) 0.0437(9) Uani 1 1 d . . . . .
H15A H 0.624503 0.373964 0.735636 0.065 Uiso 1 1 calc R U . . .
H15B H 0.609560 0.499475 0.698307 0.065 Uiso 1 1 calc R U . . .
H15C H 0.643684 0.441454 0.635572 0.065 Uiso 1 1 calc R U . . .
C16 C 0.4297(4) 0.3299(3) 0.6606(3) 0.0445(9) Uani 1 1 d . . . . .
H16A H 0.460383 0.267981 0.708876 0.067 Uiso 1 1 calc R U . . .
H16B H 0.480246 0.335447 0.608852 0.067 Uiso 1 1 calc R U . . .
H16C H 0.336666 0.323053 0.653339 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4080(5) 0.5294(3) 0.6004(2) 0.0476(9) Uani 1 1 d . . . . .
H17A H 0.471302 0.540949 0.552734 0.071 Uiso 1 1 calc R U . . .
H17B H 0.406669 0.589966 0.616166 0.071 Uiso 1 1 calc R U . . .
H17C H 0.320618 0.521100 0.583607 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1399(4) 0.4377(3) 0.6878(2) 0.0344(7) Uani 1 1 d . . . . .
H18A H 0.178767 0.407199 0.648351 0.041 Uiso 1 1 calc R U . . .
H18B H 0.129401 0.514587 0.655665 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0067(4) 0.3906(3) 0.7216(2) 0.0372(7) Uani 1 1 d . . . . .
H19A H -0.031392 0.422945 0.760002 0.045 Uiso 1 1 calc R U . . .
H19B H -0.051397 0.410214 0.673196 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0065(4) 0.2728(3) 0.7690(2) 0.0341(7) Uani 1 1 d . . . . .
H20A H 0.062790 0.252153 0.818433 0.041 Uiso 1 1 calc R U . . .
H20B H -0.083689 0.250431 0.790714 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0909(3) 0.1181(3) 0.73614(19) 0.0290(6) Uani 1 1 d . . . . .
C22 C 0.1221(4) 0.0413(3) 0.8269(2) 0.0365(8) Uani 1 1 d . . . . .
C23 C 0.1637(5) -0.0700(3) 0.8361(2) 0.0443(9) Uani 1 1 d . . . . .
H23A H 0.094220 -0.100234 0.816527 0.067 Uiso 1 1 calc R U . . .
H23B H 0.179163 -0.113999 0.895874 0.067 Uiso 1 1 calc R U . . .
H23C H 0.244412 -0.067116 0.801712 0.067 Uiso 1 1 calc R U . . .
C24 C -0.0041(5) 0.0315(4) 0.8829(2) 0.0531(11) Uani 1 1 d . . . . .
H24A H -0.078087 0.018505 0.854841 0.080 Uiso 1 1 calc R U . . .
H24B H -0.020698 0.096958 0.891100 0.080 Uiso 1 1 calc R U . . .
H24C H 0.006371 -0.027078 0.938149 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2347(5) 0.0859(4) 0.8577(3) 0.0525(11) Uani 1 1 d . . . . .
H25A H 0.315800 0.083469 0.825245 0.079 Uiso 1 1 calc R U . . .
H25B H 0.246527 0.043554 0.918234 0.079 Uiso 1 1 calc R U . . .
H25C H 0.213188 0.158841 0.849125 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1426(4) 0.0077(3) 0.65208(19) 0.0314(7) Uani 1 1 d . . . . .
C27 C 0.2782(4) -0.0027(3) 0.6366(2) 0.0355(7) Uani 1 1 d . . . . .
C28 C 0.3232(4) -0.0908(4) 0.6228(3) 0.0458(9) Uani 1 1 d . . . . .
H28A H 0.414238 -0.098885 0.611935 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2396(5) -0.1665(4) 0.6244(3) 0.0499(10) Uani 1 1 d . . . . .
H29A H 0.273362 -0.227462 0.617260 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1056(5) -0.1535(3) 0.6367(3) 0.0453(9) Uani 1 1 d . . . . .
H30A H 0.047827 -0.204787 0.635830 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0549(4) -0.0666(3) 0.6501(2) 0.0356(7) Uani 1 1 d . . . . .
C32 C 0.3758(4) 0.0792(3) 0.6324(3) 0.0419(8) Uani 1 1 d . . . . .
H32A H 0.327593 0.134027 0.647564 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4847(4) 0.0310(5) 0.6952(3) 0.0573(11) Uani 1 1 d . . . . .
H33A H 0.445673 -0.007454 0.752222 0.086 Uiso 1 1 calc R U . . .
H33B H 0.539021 0.087051 0.695790 0.086 Uiso 1 1 calc R U . . .
H33C H 0.538990 -0.017472 0.677757 0.086 Uiso 1 1 calc R U . . .
C34 C 0.4360(5) 0.1329(4) 0.5422(3) 0.0561(11) Uani 1 1 d . . . . .
H34A H 0.365985 0.160907 0.501841 0.084 Uiso 1 1 calc R U . . .
H34B H 0.489787 0.081520 0.527903 0.084 Uiso 1 1 calc R U . . .
H34C H 0.490870 0.190511 0.539116 0.084 Uiso 1 1 calc R U . . .
C35 C -0.0922(4) -0.0557(3) 0.6634(3) 0.0429(8) Uani 1 1 d . . . . .
H35A H -0.110644 0.015189 0.664352 0.051 Uiso 1 1 calc R U . . .
C36 C -0.1662(5) -0.0606(6) 0.5909(3) 0.0698(15) Uani 1 1 d . . . . .
H36A H -0.260180 -0.049800 0.600250 0.105 Uiso 1 1 calc R U . . .
H36B H -0.150716 -0.129573 0.588566 0.105 Uiso 1 1 calc R U . . .
H36C H -0.135512 -0.005467 0.537111 0.105 Uiso 1 1 calc R U . . .
C37 C -0.1446(6) -0.1369(6) 0.7471(3) 0.080(2) Uani 1 1 d . . . . .
H37A H -0.105087 -0.127447 0.794160 0.120 Uiso 1 1 calc R U . . .
H37B H -0.122611 -0.207577 0.749851 0.120 Uiso 1 1 calc R U . . .
H37C H -0.239967 -0.128079 0.751497 0.120 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
I1 Al1 2.4800(11) . ?
I2 Al1 2.5038(10) . ?
I3 Al2 2.4925(10) . ?
I4 Al2 2.4878(10) . ?
Al1 N2 1.881(3) . ?
Al1 N1 1.896(3) . ?
Al2 N3 1.879(3) . ?
Al2 N4 1.889(3) . ?
N1 C13 1.347(4) . ?
N1 C1 1.430(4) . ?
N2 C13 1.349(4) . ?
N2 C18 1.464(4) . ?
N3 C21 1.340(5) . ?
N3 C20 1.465(5) . ?
N4 C21 1.349(4) . ?
N4 C26 1.426(5) . ?
C1 C2 1.402(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.401(6) . ?
C2 C7 1.515(6) . ?
C3 C4 1.373(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5A 0.9500 . ?
C6 C10 1.522(6) . ?
C7 C9 1.524(7) . ?
C7 C8 1.528(6) . ?
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 C11 1.513(8) . ?
C10 C12 1.540(8) . ?
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 1.537(4) . ?
C14 C16 1.533(6) . ?
C14 C15 1.534(5) . ?
C14 C17 1.545(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.538(4) . ?
C22 C23 1.532(6) . ?
C22 C24 1.543(6) . ?
C22 C25 1.544(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 1.408(5) . ?
C26 C27 1.409(5) . ?
C27 C28 1.390(6) . ?
C27 C32 1.524(6) . ?
C28 C29 1.375(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C31 C35 1.520(6) . ?
C32 C33 1.530(6) . ?
C32 C34 1.532(6) . ?
C32 H32A 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 1.514(7) . ?
C35 C36 1.520(6) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 70.70(12) . . ?
N2 Al1 I1 112.65(10) . . ?
N1 Al1 I1 120.29(10) . . ?
C13 Al1 I1 120.96(9) . . ?
N2 Al1 I2 119.07(10) . . ?
N1 Al1 I2 116.35(9) . . ?
I1 Al1 I2 112.08(4) . . ?
N3 Al2 N4 70.65(13) . . ?
N3 Al2 I4 111.82(10) . . ?
N4 Al2 I4 117.79(10) . . ?
N3 Al2 I3 121.27(10) . . ?
N4 Al2 I3 118.47(10) . . ?
I4 Al2 I3 111.45(4) . . ?
C13 N1 C1 129.5(3) . . ?
C1 N1 Al1 140.4(2) . . ?
C13 N2 C18 129.0(3) . . ?
C18 N2 Al1 135.9(2) . . ?
C21 N3 C20 129.2(3) . . ?
C20 N3 Al2 135.2(2) . . ?
C21 N4 C26 130.2(3) . . ?
C26 N4 Al2 139.5(2) . . ?
C2 C1 C6 121.2(3) . . ?
C2 C1 N1 120.2(3) . . ?
C6 C1 N1 118.6(3) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 119.2(4) . . ?
C1 C2 C7 123.2(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C10 118.9(4) . . ?
C1 C6 C10 122.4(3) . . ?
C2 C7 C9 112.9(4) . . ?
C2 C7 C8 110.9(4) . . ?
C9 C7 C8 110.5(4) . . ?
C2 C7 H7A 107.4 . . ?
C9 C7 H7A 107.4 . . ?
C8 C7 H7A 107.4 . . ?
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 . . ?
C11 C10 C6 111.3(5) . . ?
C11 C10 C12 111.2(5) . . ?
C6 C10 C12 111.3(4) . . ?
C11 C10 H10A 107.6 . . ?
C6 C10 H10A 107.6 . . ?
C12 C10 H10A 107.6 . . ?
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 N2 108.3(3) . . ?
N1 C13 C14 127.9(3) . . ?
N2 C13 C14 123.8(3) . . ?
C16 C14 C15 107.6(3) . . ?
C16 C14 C13 108.7(3) . . ?
C15 C14 C13 114.7(3) . . ?
C16 C14 C17 111.3(3) . . ?
C15 C14 C17 106.7(3) . . ?
C13 C14 C17 107.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 110.9(3) . . ?
N2 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 115.6(3) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N3 C20 C19 111.6(3) . . ?
N3 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N3 C21 N4 108.3(3) . . ?
N3 C21 C22 124.3(3) . . ?
N4 C21 C22 127.4(3) . . ?
C23 C22 C21 115.0(3) . . ?
C23 C22 C24 107.1(3) . . ?
C21 C22 C24 107.2(3) . . ?
C23 C22 C25 107.6(3) . . ?
C21 C22 C25 108.6(3) . . ?
C24 C22 C25 111.4(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 121.0(3) . . ?
C31 C26 N4 119.3(3) . . ?
C27 C26 N4 119.6(3) . . ?
C28 C27 C26 117.9(4) . . ?
C28 C27 C32 119.2(3) . . ?
C26 C27 C32 122.9(3) . . ?
C29 C28 C27 121.9(4) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C26 118.5(4) . . ?
C30 C31 C35 119.2(4) . . ?
C26 C31 C35 122.3(3) . . ?
C27 C32 C33 111.8(4) . . ?
C27 C32 C34 110.6(3) . . ?
C33 C32 C34 109.7(4) . . ?
C27 C32 H32A 108.2 . . ?
C33 C32 H32A 108.2 . . ?
C34 C32 H32A 108.2 . . ?
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 . . ?
C37 C35 C31 112.8(4) . . ?
C37 C35 C36 109.6(4) . . ?
C31 C35 C36 111.8(4) . . ?
C37 C35 H35A 107.5 . . ?
C31 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
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 . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_FO7097_5d
_database_code_depnum_ccdc_archive 'CCDC 2020627'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C42 H60 Al2 I4 N4 [+ solvent]'
_chemical_formula_sum            'C42 H60 Al2 I4 N4'
_chemical_formula_weight         1182.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4936(3)
_cell_length_b                   16.5995(4)
_cell_length_c                   18.3183(5)
_cell_angle_alpha                63.478(3)
_cell_angle_beta                 85.190(3)
_cell_angle_gamma                89.826(3)
_cell_volume                     2571.96(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10326
_cell_measurement_theta_min      3.216
_cell_measurement_theta_max      25.146

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    2.487
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10326
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.216
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_full        25.146
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10326
_reflns_number_gt                9320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10326
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
I1 I 0.99752(4) 0.58924(2) 0.23020(2) 0.02998(10) Uani 1 1 d . . . . .
I2 I 1.00088(4) 0.31636(3) 0.38134(2) 0.02808(10) Uani 1 1 d . . . . .
I3 I 0.48232(4) 0.30794(2) 0.76799(2) 0.03216(10) Uani 1 1 d . . . . .
I4 I 0.50395(4) 0.19468(3) 0.60665(2) 0.03264(10) Uani 1 1 d . . . . .
Al1 Al 0.85758(16) 0.44502(10) 0.29097(9) 0.0181(3) Uani 1 1 d . . . . .
Al2 Al 0.63585(17) 0.22934(10) 0.70387(9) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.7512(5) 0.4211(3) 0.2193(3) 0.0184(9) Uani 1 1 d . . . . .
N2 N 0.6650(4) 0.4371(3) 0.3268(2) 0.0182(9) Uani 1 1 d . . . . .
N3 N 0.8287(4) 0.2562(3) 0.6714(3) 0.0212(9) Uani 1 1 d . . . . .
N4 N 0.7420(4) 0.1350(3) 0.7747(2) 0.0205(9) Uani 1 1 d . . . . .
C1 C 0.7731(5) 0.4276(4) 0.1382(3) 0.0194(10) Uani 1 1 d . . . . .
C2 C 0.7410(6) 0.5079(3) 0.0710(3) 0.0204(11) Uani 1 1 d . . . . .
C3 C 0.7751(6) 0.5159(4) -0.0075(3) 0.0270(12) Uani 1 1 d . . . . .
H3A H 0.755619 0.569974 -0.053698 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8369(7) 0.4467(4) -0.0195(3) 0.0322(14) Uani 1 1 d . . . . .
H4A H 0.858096 0.452958 -0.073404 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8680(6) 0.3676(4) 0.0478(3) 0.0289(13) Uani 1 1 d . . . . .
H5A H 0.910560 0.320111 0.039524 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8371(6) 0.3579(4) 0.1267(3) 0.0258(12) Uani 1 1 d . . . . .
C7 C 0.6721(6) 0.5878(4) 0.0785(3) 0.0237(12) Uani 1 1 d . . . . .
H7A H 0.650458 0.570268 0.138192 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5341(6) 0.6132(4) 0.0383(4) 0.0332(14) Uani 1 1 d . . . . .
H8A H 0.468857 0.560351 0.061011 0.050 Uiso 1 1 calc R U . . .
H8B H 0.553206 0.634356 -0.020932 0.050 Uiso 1 1 calc R U . . .
H8C H 0.491484 0.661210 0.048913 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7744(6) 0.6699(4) 0.0426(4) 0.0316(13) Uani 1 1 d . . . . .
H9A H 0.862726 0.653693 0.069056 0.047 Uiso 1 1 calc R U . . .
H9B H 0.731690 0.718536 0.052260 0.047 Uiso 1 1 calc R U . . .
H9C H 0.794316 0.690118 -0.016408 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8760(7) 0.2714(4) 0.1987(4) 0.0337(14) Uani 1 1 d . . . . .
H10A H 0.839394 0.274184 0.250285 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8098(11) 0.1881(5) 0.1996(5) 0.071(3) Uani 1 1 d . . . . .
H11A H 0.707815 0.195264 0.195572 0.107 Uiso 1 1 calc R U . . .
H11B H 0.826229 0.135313 0.250743 0.107 Uiso 1 1 calc R U . . .
H11C H 0.852484 0.179672 0.152961 0.107 Uiso 1 1 calc R U . . .
C12 C 1.0367(8) 0.2665(6) 0.1976(4) 0.060(2) Uani 1 1 d . . . . .
H12A H 1.074913 0.314741 0.208122 0.090 Uiso 1 1 calc R U . . .
H12B H 1.076745 0.273780 0.143834 0.090 Uiso 1 1 calc R U . . .
H12C H 1.061595 0.207992 0.240090 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6315(5) 0.4156(3) 0.2673(3) 0.0166(10) Uani 1 1 d . . . . .
C14 C 0.4839(5) 0.3795(4) 0.2625(3) 0.0236(11) Uani 1 1 d . . . . .
C15 C 0.3708(6) 0.4472(4) 0.2598(4) 0.0328(14) Uani 1 1 d . . . . .
H15A H 0.356378 0.447141 0.313452 0.049 Uiso 1 1 calc R U . . .
H15B H 0.281748 0.429822 0.246299 0.049 Uiso 1 1 calc R U . . .
H15C H 0.402393 0.507648 0.218044 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4571(7) 0.2906(4) 0.3399(4) 0.0349(14) Uani 1 1 d . . . . .
H16A H 0.459241 0.301453 0.388190 0.052 Uiso 1 1 calc R U . . .
H16B H 0.530631 0.248779 0.340619 0.052 Uiso 1 1 calc R U . . .
H16C H 0.364254 0.264567 0.340575 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4764(6) 0.3615(4) 0.1888(4) 0.0264(12) Uani 1 1 d . . . . .
H17A H 0.547948 0.318544 0.189577 0.040 Uiso 1 1 calc R U . . .
H17B H 0.494069 0.418064 0.138473 0.040 Uiso 1 1 calc R U . . .
H17C H 0.382194 0.336350 0.190538 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5743(5) 0.4442(3) 0.3926(3) 0.0203(11) Uani 1 1 d . . . . .
H18A H 0.516547 0.387722 0.424444 0.024 Uiso 1 1 calc R U . . .
H18B H 0.509442 0.494361 0.368851 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6668(5) 0.4610(3) 0.4481(3) 0.0199(11) Uani 1 1 d . . . . .
C20 C 0.7471(6) 0.3917(3) 0.5001(3) 0.0173(8) Uani 1 1 d . . . . .
H20A H 0.743318 0.334963 0.499163 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8312(5) 0.4030(3) 0.5523(3) 0.0177(10) Uani 1 1 d . . . . .
C22 C 0.8343(6) 0.4867(3) 0.5536(3) 0.0229(12) Uani 1 1 d . . . . .
H22A H 0.891342 0.495754 0.589682 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7564(6) 0.5551(3) 0.5038(3) 0.0212(9) Uani 1 1 d . . . . .
H23A H 0.759992 0.611311 0.505655 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6699(6) 0.5438(3) 0.4491(3) 0.0211(11) Uani 1 1 d . . . . .
H24A H 0.615745 0.591708 0.414291 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9197(6) 0.3270(3) 0.6053(3) 0.0213(11) Uani 1 1 d . . . . .
H25A H 0.971606 0.301734 0.571586 0.026 Uiso 1 1 calc R U . . .
H25B H 0.989887 0.350152 0.629058 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8641(6) 0.1758(3) 0.7274(3) 0.0220(12) Uani 1 1 d . . . . .
C27 C 1.0072(5) 0.1325(4) 0.7308(3) 0.0287(12) Uani 1 1 d . . . . .
C28 C 1.0110(7) 0.0378(4) 0.8035(4) 0.0339(15) Uani 1 1 d . . . . .
H28A H 0.997886 0.042481 0.855109 0.051 Uiso 1 1 calc R U . . .
H28B H 1.102449 0.011748 0.799823 0.051 Uiso 1 1 calc R U . . .
H28C H 0.934915 -0.000884 0.801727 0.051 Uiso 1 1 calc R U . . .
C29 C 1.1231(7) 0.1928(4) 0.7358(4) 0.0439(17) Uani 1 1 d . . . . .
H29A H 1.098854 0.204945 0.782915 0.066 Uiso 1 1 calc R U . . .
H29B H 1.131762 0.249780 0.685435 0.066 Uiso 1 1 calc R U . . .
H29C H 1.213200 0.162480 0.742189 0.066 Uiso 1 1 calc R U . . .
C30 C 1.0316(8) 0.1193(4) 0.6525(4) 0.0472(18) Uani 1 1 d . . . . .
H30A H 1.034189 0.178035 0.604193 0.071 Uiso 1 1 calc R U . . .
H30B H 0.954397 0.081183 0.650998 0.071 Uiso 1 1 calc R U . . .
H30C H 1.121726 0.090312 0.652660 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7223(5) 0.0630(4) 0.8571(3) 0.0239(11) Uani 1 1 d . . . . .
C32 C 0.6522(6) -0.0165(3) 0.8695(3) 0.0242(12) Uani 1 1 d . . . . .
C33 C 0.6237(6) -0.0835(4) 0.9499(3) 0.0302(13) Uani 1 1 d . . . . .
H33A H 0.577462 -0.138456 0.959430 0.036 Uiso 1 1 calc R U . . .
C34 C 0.6603(6) -0.0720(4) 1.0146(4) 0.0334(15) Uani 1 1 d . . . . .
H34A H 0.639239 -0.118564 1.068678 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7284(6) 0.0071(4) 1.0023(3) 0.0272(12) Uani 1 1 d . . . . .
H35A H 0.753872 0.014140 1.048216 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7605(6) 0.0772(3) 0.9233(3) 0.0241(12) Uani 1 1 d . . . . .
C37 C 0.6034(6) -0.0309(3) 0.7994(4) 0.0288(13) Uani 1 1 d . . . . .
H37A H 0.646918 0.019069 0.747297 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4422(6) -0.0237(4) 0.7988(4) 0.0370(15) Uani 1 1 d . . . . .
H38A H 0.414440 0.032224 0.800840 0.055 Uiso 1 1 calc R U . . .
H38B H 0.395963 -0.075320 0.846589 0.055 Uiso 1 1 calc R U . . .
H38C H 0.413151 -0.023442 0.748608 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6489(10) -0.1200(4) 0.8000(5) 0.060(2) Uani 1 1 d . . . . .
H39A H 0.751782 -0.123833 0.801031 0.089 Uiso 1 1 calc R U . . .
H39B H 0.621131 -0.122460 0.750722 0.089 Uiso 1 1 calc R U . . .
H39C H 0.602769 -0.170565 0.848764 0.089 Uiso 1 1 calc R U . . .
C40 C 0.8308(6) 0.1631(4) 0.9144(3) 0.0268(13) Uani 1 1 d . . . . .
H40A H 0.853572 0.203121 0.854561 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7304(6) 0.2125(4) 0.9488(4) 0.0314(13) Uani 1 1 d . . . . .
H41A H 0.643973 0.225612 0.920431 0.047 Uiso 1 1 calc R U . . .
H41B H 0.776612 0.269040 0.940527 0.047 Uiso 1 1 calc R U . . .
H41C H 0.706328 0.174553 1.007509 0.047 Uiso 1 1 calc R U . . .
C42 C 0.9695(6) 0.1452(4) 0.9552(4) 0.0388(16) Uani 1 1 d . . . . .
H42A H 1.030762 0.111091 0.934276 0.058 Uiso 1 1 calc R U . . .
H42B H 0.949126 0.110316 1.014665 0.058 Uiso 1 1 calc R U . . .
H42C H 1.017277 0.202667 0.942869 0.058 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
I1 Al1 2.4752(15) . ?
I2 Al1 2.5209(15) . ?
I3 Al2 2.5053(17) . ?
I4 Al2 2.5226(17) . ?
Al1 N2 1.874(4) . ?
Al1 N1 1.895(4) . ?
Al2 N3 1.868(5) . ?
Al2 N4 1.884(4) . ?
N1 C13 1.355(7) . ?
N1 C1 1.438(6) . ?
N2 C13 1.349(7) . ?
N2 C18 1.471(6) . ?
N3 C26 1.334(7) . ?
N3 C25 1.467(6) . ?
N4 C26 1.367(7) . ?
N4 C31 1.443(6) . ?
C1 C6 1.394(8) . ?
C1 C2 1.408(7) . ?
C2 C3 1.394(7) . ?
C2 C7 1.532(8) . ?
C3 C4 1.383(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(8) . ?
C5 H5A 0.9500 . ?
C6 C10 1.525(8) . ?
C7 C8 1.523(8) . ?
C7 C9 1.527(8) . ?
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 C11 1.514(9) . ?
C10 C12 1.526(10) . ?
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 1.550(7) . ?
C14 C17 1.515(8) . ?
C14 C16 1.525(7) . ?
C14 C15 1.539(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.513(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.383(8) . ?
C19 C20 1.396(8) . ?
C20 C21 1.370(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.400(7) . ?
C21 C25 1.509(7) . ?
C22 C23 1.360(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.422(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(7) . ?
C27 C29 1.525(9) . ?
C27 C28 1.544(7) . ?
C27 C30 1.544(9) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.396(8) . ?
C31 C36 1.409(8) . ?
C32 C33 1.398(7) . ?
C32 C37 1.514(8) . ?
C33 C34 1.354(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.401(7) . ?
C35 H35A 0.9500 . ?
C36 C40 1.510(8) . ?
C37 C39 1.535(9) . ?
C37 C38 1.535(8) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.528(9) . ?
C40 C42 1.532(7) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 71.16(19) . . ?
N2 Al1 I1 122.28(15) . . ?
N1 Al1 I1 116.57(14) . . ?
N2 Al1 I2 115.19(14) . . ?
N1 Al1 I2 115.08(15) . . ?
I1 Al1 I2 111.22(6) . . ?
N3 Al2 N4 70.25(19) . . ?
N3 Al2 I3 124.33(16) . . ?
N4 Al2 I3 116.44(15) . . ?
N3 Al2 I4 113.87(15) . . ?
N4 Al2 I4 115.45(15) . . ?
I3 Al2 I4 111.00(6) . . ?
C13 N1 C1 131.6(4) . . ?
C1 N1 Al1 137.2(3) . . ?
C13 N2 C18 130.3(4) . . ?
C18 N2 Al1 139.0(3) . . ?
C26 N3 C25 128.6(5) . . ?
C25 N3 Al2 138.5(3) . . ?
C26 N4 C31 129.7(4) . . ?
C31 N4 Al2 137.3(4) . . ?
C6 C1 C2 121.0(5) . . ?
C6 C1 N1 119.7(4) . . ?
C2 C1 N1 119.0(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C7 117.8(5) . . ?
C1 C2 C7 124.2(5) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C10 118.9(5) . . ?
C1 C6 C10 121.7(5) . . ?
C8 C7 C9 109.5(5) . . ?
C8 C7 C2 113.3(5) . . ?
C9 C7 C2 110.6(4) . . ?
C8 C7 H7A 107.7 . . ?
C9 C7 H7A 107.7 . . ?
C2 C7 H7A 107.7 . . ?
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 . . ?
C11 C10 C6 112.4(6) . . ?
C11 C10 C12 111.3(6) . . ?
C6 C10 C12 109.6(5) . . ?
C11 C10 H10A 107.8 . . ?
C6 C10 H10A 107.8 . . ?
C12 C10 H10A 107.8 . . ?
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 . . ?
N2 C13 N1 108.5(4) . . ?
N2 C13 C14 124.8(4) . . ?
N1 C13 C14 126.4(5) . . ?
C17 C14 C16 108.5(5) . . ?
C17 C14 C15 108.5(4) . . ?
C16 C14 C15 110.8(5) . . ?
C17 C14 C13 113.4(4) . . ?
C16 C14 C13 105.6(4) . . ?
C15 C14 C13 110.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 108.9(4) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C24 C19 C20 119.8(5) . . ?
C24 C19 C18 120.5(5) . . ?
C20 C19 C18 119.7(5) . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 118.3(5) . . ?
C20 C21 C25 120.1(4) . . ?
C22 C21 C25 121.6(5) . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C19 C24 C23 118.0(5) . . ?
C19 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
N3 C25 C21 109.9(4) . . ?
N3 C25 H25A 109.7 . . ?
C21 C25 H25A 109.7 . . ?
N3 C25 H25B 109.7 . . ?
C21 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N3 C26 N4 106.1(5) . . ?
N3 C26 C27 127.0(5) . . ?
N4 C26 C27 126.4(4) . . ?
C29 C27 C26 110.0(5) . . ?
C29 C27 C28 108.9(5) . . ?
C26 C27 C28 113.4(4) . . ?
C29 C27 C30 111.8(5) . . ?
C26 C27 C30 106.6(5) . . ?
C28 C27 C30 106.1(5) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 121.6(5) . . ?
C32 C31 N4 118.0(5) . . ?
C36 C31 N4 120.0(5) . . ?
C31 C32 C33 118.0(6) . . ?
C31 C32 C37 122.4(5) . . ?
C33 C32 C37 119.6(5) . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C36 121.3(6) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C35 C36 C31 117.2(5) . . ?
C35 C36 C40 118.6(5) . . ?
C31 C36 C40 124.3(4) . . ?
C32 C37 C39 113.9(5) . . ?
C32 C37 C38 110.0(5) . . ?
C39 C37 C38 110.5(6) . . ?
C32 C37 H37A 107.4 . . ?
C39 C37 H37A 107.4 . . ?
C38 C37 H37A 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 110.7(4) . . ?
C36 C40 C42 111.8(5) . . ?
C41 C40 C42 110.6(5) . . ?
C36 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C42 C40 H40A 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.245
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.113


####################################################################### 
# 
# 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_FO7077_6b
_database_code_depnum_ccdc_archive 'CCDC 2020628'
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-10 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         'C37 H56 Al2 I4 N6 [+ solvent]'
_chemical_formula_sum            'C37 H56 Al2 I4 N6'
_chemical_formula_weight         1146.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 0.0271 0.0147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1857 0.1984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0489 5.8539 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   17.8187(3)
_cell_length_b                   17.3288(2)
_cell_length_c                   16.6003(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5125.78(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    47117
_cell_measurement_theta_min      3.212
_cell_measurement_theta_max      74.377

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    14.593
_shelx_estimated_absorpt_T_min   0.057
_shelx_estimated_absorpt_T_max   0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.39222
_diffrn_radiation_type           CuK\b
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47117
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.212
_diffrn_reflns_theta_max         74.377
_diffrn_reflns_theta_full        56.650
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7026
_reflns_number_gt                6703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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)+(0.0362P)²+1.3395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7026
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.60569(2) -0.05418(2) 0.45529(2) 0.02804(4) Uani 1 1 d . . . . .
I2 I 0.74110(2) 0.08567(2) 0.31814(2) 0.03928(5) Uani 1 1 d . . . . .
Al1 Al 0.62265(3) 0.07891(3) 0.39885(3) 0.02188(10) Uani 1 1 d . . . . .
N1 N 0.59659(8) 0.16469(9) 0.46125(9) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.53221(9) 0.11848(9) 0.35839(9) 0.0236(3) Uani 1 1 d . . . . .
N3 N 0.47571(9) 0.21987(9) 0.43744(11) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.63329(9) 0.22747(9) 0.50045(11) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.64901(10) 0.22044(10) 0.58319(11) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.68740(11) 0.28046(11) 0.62146(12) 0.0288(4) Uani 1 1 d . . . . .
H3A H 0.698517 0.276541 0.677277 0.035 Uiso 1 1 calc R U . . .
C4 C 0.70954(12) 0.34567(11) 0.57919(13) 0.0315(4) Uani 1 1 d . . . . .
H4A H 0.735688 0.385969 0.605978 0.038 Uiso 1 1 calc R U . . .
C5 C 0.69340(11) 0.35184(10) 0.49788(13) 0.0287(4) Uani 1 1 d . . . . .
H5A H 0.708238 0.396931 0.469486 0.034 Uiso 1 1 calc R U . . .
C6 C 0.65569(10) 0.29309(10) 0.45663(11) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.62479(11) 0.14927(11) 0.62995(12) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.581321 0.125788 0.600778 0.033 Uiso 1 1 calc R U . . .
C8 C 0.59843(14) 0.16941(15) 0.71521(15) 0.0409(5) Uani 1 1 d . . . . .
H8A H 0.559589 0.209361 0.712383 0.061 Uiso 1 1 calc R U . . .
H8B H 0.641029 0.188569 0.746744 0.061 Uiso 1 1 calc R U . . .
H8C H 0.577807 0.123202 0.741054 0.061 Uiso 1 1 calc R U . . .
C9 C 0.68794(13) 0.08920(11) 0.63199(14) 0.0344(4) Uani 1 1 d . . . . .
H9A H 0.702980 0.076429 0.576793 0.052 Uiso 1 1 calc R U . . .
H9B H 0.670129 0.042481 0.659222 0.052 Uiso 1 1 calc R U . . .
H9C H 0.731073 0.110288 0.661263 0.052 Uiso 1 1 calc R U . . .
C10 C 0.64194(12) 0.30193(11) 0.36688(12) 0.0286(4) Uani 1 1 d . . . . .
H10A H 0.619916 0.252520 0.346649 0.034 Uiso 1 1 calc R U . . .
C11 C 0.71516(15) 0.31607(14) 0.32140(14) 0.0384(5) Uani 1 1 d . . . . .
H11A H 0.751492 0.275761 0.335342 0.058 Uiso 1 1 calc R U . . .
H11B H 0.735472 0.366625 0.336391 0.058 Uiso 1 1 calc R U . . .
H11C H 0.705518 0.314885 0.263297 0.058 Uiso 1 1 calc R U . . .
C12 C 0.58590(15) 0.36668(14) 0.34902(16) 0.0422(5) Uani 1 1 d . . . . .
H12A H 0.538192 0.355565 0.375991 0.063 Uiso 1 1 calc R U . . .
H12B H 0.577689 0.370126 0.290755 0.063 Uiso 1 1 calc R U . . .
H12C H 0.605963 0.415780 0.368866 0.063 Uiso 1 1 calc R U . . .
C13 C 0.53080(10) 0.17081(9) 0.41909(11) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.47019(11) 0.26012(11) 0.51587(14) 0.0319(4) Uani 1 1 d . . . . .
H14A H 0.505445 0.304200 0.518638 0.038 Uiso 1 1 calc R U . . .
H14B H 0.480482 0.224516 0.561181 0.038 Uiso 1 1 calc R U . . .
C15 C 0.38889(12) 0.28751(15) 0.5168(2) 0.0455(6) Uani 1 1 d . . . . .
H15A H 0.355028 0.246818 0.537572 0.055 Uiso 1 1 calc R U . . .
H15B H 0.383081 0.334489 0.550151 0.055 Uiso 1 1 calc R U . . .
C16 C 0.37317(14) 0.30445(14) 0.4285(2) 0.0501(7) Uani 1 1 d . . . . .
H16A H 0.395824 0.354112 0.411872 0.060 Uiso 1 1 calc R U . . .
H16B H 0.318563 0.305885 0.417638 0.060 Uiso 1 1 calc R U . . .
C17 C 0.41044(12) 0.23661(13) 0.38566(16) 0.0366(5) Uani 1 1 d . . . . .
H17A H 0.376208 0.191711 0.382571 0.044 Uiso 1 1 calc R U . . .
H17B H 0.426406 0.251033 0.330562 0.044 Uiso 1 1 calc R U . . .
C18 C 0.46884(13) 0.08109(12) 0.31849(12) 0.0302(4) Uani 1 1 d . . . . .
H18A H 0.433731 0.120393 0.297211 0.036 Uiso 1 1 calc R U . . .
H18B H 0.441365 0.048019 0.357155 0.036 Uiso 1 1 calc R U . . .
C19 C 0.500000 0.03251(15) 0.250000 0.0326(6) Uani 1 2 d S T P . .
H19A H 0.461000 -0.000145 0.229260 0.039 Uiso 1 1 d 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
I1 Al1 2.5075(5) . ?
I2 Al1 2.5026(6) . ?
Al1 N1 1.8704(16) . ?
Al1 N2 1.8758(16) . ?
N1 C13 1.370(2) . ?
N1 C1 1.426(2) . ?
N2 C13 1.356(2) . ?
N2 C18 1.461(2) . ?
N3 C13 1.334(2) . ?
N3 C17 1.475(3) . ?
N3 C14 1.480(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.408(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.520(2) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(2) . ?
C5 H5A 0.9500 . ?
C6 C10 1.518(3) . ?
C7 C8 1.531(3) . ?
C7 C9 1.533(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 C11 1.527(3) . ?
C10 C12 1.531(3) . ?
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 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9600 . ?
C19 H19A 0.9600 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 72.21(7) . . ?
N1 Al1 I2 117.94(5) . . ?
N2 Al1 I2 121.05(6) . . ?
N1 Al1 I1 119.61(5) . . ?
N2 Al1 I1 111.50(5) . . ?
I2 Al1 I1 110.17(2) . . ?
C13 N1 C1 124.51(15) . . ?
C1 N1 Al1 138.16(12) . . ?
C13 N2 C18 128.27(17) . . ?
C18 N2 Al1 131.63(13) . . ?
C13 N3 C17 124.93(18) . . ?
C13 N3 C14 123.37(16) . . ?
C17 N3 C14 111.56(16) . . ?
C2 C1 C6 121.20(15) . . ?
C2 C1 N1 118.07(15) . . ?
C6 C1 N1 120.69(16) . . ?
C3 C2 C1 118.47(16) . . ?
C3 C2 C7 120.71(17) . . ?
C1 C2 C7 120.82(15) . . ?
C4 C3 C2 121.03(18) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 119.80(17) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.39(17) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.11(17) . . ?
C5 C6 C10 118.98(16) . . ?
C1 C6 C10 122.90(16) . . ?
C2 C7 C8 111.97(17) . . ?
C2 C7 C9 110.72(16) . . ?
C8 C7 C9 111.06(18) . . ?
C2 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C9 C7 H7A 107.6 . . ?
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 C11 111.31(17) . . ?
C6 C10 C12 111.69(18) . . ?
C11 C10 C12 110.12(18) . . ?
C6 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C12 C10 H10A 107.9 . . ?
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 . . ?
N3 C13 N2 127.57(16) . . ?
N3 C13 N1 124.24(17) . . ?
N2 C13 N1 108.18(15) . . ?
N3 C14 C15 102.63(19) . . ?
N3 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
N3 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.2 . . ?
C16 C15 C14 103.0(2) . . ?
C16 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C15 C16 C17 102.74(19) . . ?
C15 C16 H16A 111.2 . . ?
C17 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
N3 C17 C16 102.88(19) . . ?
N3 C17 H17A 111.2 . . ?
C16 C17 H17A 111.2 . . ?
N3 C17 H17B 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
N2 C18 C19 107.61(16) . . ?
N2 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
N2 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 C18 112.7(2) 3_655 . ?
C18 C19 H19A 108.8 3_655 . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19A 109.28(9) 3_655 3_655 ?
C18 C19 H19A 108.83(9) . 3_655 ?
H19A C19 H19A 107.8 . 3_655 ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.083


