# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cmpd_10
_database_code_depnum_ccdc_archive 'CCDC 1840598'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H79 Al I2 N4'
_chemical_formula_moiety         'C54 H73 Al I N4, C6 H6, I'
_chemical_formula_weight         1137.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.563(3)
_cell_length_b                   14.900(4)
_cell_length_c                   19.515(5)
_cell_angle_alpha                110.305(17)
_cell_angle_beta                 93.09(2)
_cell_angle_gamma                92.671(18)
_cell_volume                     2869.4(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2864
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.00
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172.00
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            33057
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10341
_reflns_number_gt                5711
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1093
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.2715
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10341
_refine_ls_number_parameters     623
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1057P)²+46.1489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Al Al 0.0645 0.0514
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.52756(9) 0.20849(8) 0.78262(6) 0.0496(4) Uani 1 1 d . . . . .
I2 I 0.89157(10) 0.68080(8) 0.70335(6) 0.0484(3) Uani 1 1 d . . . . .
Al1 Al 0.7680(4) 0.2445(3) 0.8181(2) 0.0323(9) Uani 1 1 d D . . . .
H1 H 0.793(13) 0.311(8) 0.899(2) 0.039 Uiso 1 1 d D U . . .
N1 N 0.8262(9) 0.0319(8) 0.7469(6) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.8467(9) 0.0799(8) 0.8641(5) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.8641(9) 0.4024(7) 0.7641(5) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.8147(10) 0.3504(8) 0.6486(5) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.8254(11) 0.1126(9) 0.8082(7) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.8436(12) -0.0474(10) 0.7654(8) 0.032(3) Uani 1 1 d . . . . .
H2 H 0.846063 -0.111533 0.732677 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8563(11) -0.0169(10) 0.8388(7) 0.030(3) Uani 1 1 d . . . . .
H3 H 0.869712 -0.055616 0.867899 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8182(12) 0.0322(9) 0.6724(7) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.9259(13) 0.0656(10) 0.6479(7) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.9199(14) 0.0658(11) 0.5774(8) 0.040(3) Uani 1 1 d . . . . .
H6 H 0.992289 0.087581 0.559275 0.049 Uiso 1 1 calc R U . . .
C7 C 0.8089(15) 0.0344(12) 0.5331(7) 0.043(4) Uani 1 1 d . . . . .
H7 H 0.804563 0.037588 0.485237 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7061(15) -0.0010(12) 0.5564(8) 0.050(4) Uani 1 1 d . . . . .
H8 H 0.632268 -0.024412 0.523716 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7053(13) -0.0039(12) 0.6262(8) 0.043(4) Uani 1 1 d . . . . .
C10 C 1.0527(13) 0.0959(12) 0.6963(7) 0.043(4) Uani 1 1 d . . . . .
H10 H 1.031435 0.128235 0.748099 0.051 Uiso 1 1 calc R U . . .
C11 C 1.1232(15) 0.0089(14) 0.6935(10) 0.059(5) Uani 1 1 d . . . . .
H11A H 1.203611 0.029511 0.723765 0.070 Uiso 1 1 calc R U . . .
H11B H 1.140418 -0.026765 0.642771 0.070 Uiso 1 1 calc R U . . .
H11C H 1.071135 -0.032382 0.712249 0.070 Uiso 1 1 calc R U . . .
C12 C 1.1376(14) 0.1665(13) 0.6762(10) 0.055(4) Uani 1 1 d . . . . .
H12A H 1.171795 0.133554 0.628923 0.066 Uiso 1 1 calc R U . . .
H12B H 1.207758 0.192631 0.713980 0.066 Uiso 1 1 calc R U . . .
H12C H 1.087925 0.218839 0.672612 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5934(14) -0.0508(14) 0.6509(10) 0.054(5) Uani 1 1 d . . . . .
H13 H 0.596398 -0.024372 0.705579 0.065 Uiso 1 1 calc R U . . .
C14 C 0.605(2) -0.1599(15) 0.6262(11) 0.074(6) Uani 1 1 d . . . . .
H14A H 0.622775 -0.184521 0.574413 0.089 Uiso 1 1 calc R U . . .
H14B H 0.525214 -0.191147 0.632711 0.089 Uiso 1 1 calc R U . . .
H14C H 0.674503 -0.173365 0.655760 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4677(16) -0.0297(17) 0.6208(10) 0.070(6) Uani 1 1 d . . . . .
H15A H 0.451003 -0.071735 0.569473 0.084 Uiso 1 1 calc R U . . .
H15B H 0.471226 0.037401 0.623826 0.084 Uiso 1 1 calc R U . . .
H15C H 0.399589 -0.041230 0.649476 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8782(12) 0.1363(10) 0.9429(7) 0.028(3) Uani 1 1 d . . . . .
C17 C 1.0040(12) 0.1417(10) 0.9675(7) 0.030(3) Uani 1 1 d . . . . .
C18 C 1.0339(13) 0.1890(11) 1.0433(7) 0.037(3) Uani 1 1 d . . . . .
H18 H 1.119443 0.194407 1.062725 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9425(14) 0.2270(11) 1.0888(8) 0.042(4) Uani 1 1 d . . . . .
H19 H 0.966641 0.260065 1.139288 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8159(13) 0.2194(11) 1.0648(8) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.753023 0.243582 1.098220 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7827(12) 0.1744(9) 0.9885(6) 0.027(3) Uani 1 1 d . . . . .
C22 C 1.1102(13) 0.1026(11) 0.9201(8) 0.040(3) Uani 1 1 d . . . . .
H22 H 1.071105 0.064470 0.869972 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1823(19) 0.0344(14) 0.9480(11) 0.066(5) Uani 1 1 d . . . . .
H23A H 1.121737 -0.011907 0.956399 0.080 Uiso 1 1 calc R U . . .
H23B H 1.231594 0.071128 0.994116 0.080 Uiso 1 1 calc R U . . .
H23C H 1.239885 0.000196 0.911586 0.080 Uiso 1 1 calc R U . . .
C24 C 1.1989(17) 0.1821(13) 0.9131(11) 0.061(5) Uani 1 1 d . . . . .
H24A H 1.224266 0.228997 0.961913 0.074 Uiso 1 1 calc R U . . .
H24B H 1.154899 0.213957 0.883380 0.074 Uiso 1 1 calc R U . . .
H24C H 1.274653 0.154483 0.889480 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6424(12) 0.1625(11) 0.9617(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.637163 0.144402 0.907165 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5746(14) 0.0843(13) 0.9788(10) 0.055(4) Uani 1 1 d . . . . .
H26A H 0.583242 0.098106 1.031821 0.066 Uiso 1 1 calc R U . . .
H26B H 0.611346 0.023357 0.953543 0.066 Uiso 1 1 calc R U . . .
H26C H 0.484378 0.079642 0.962451 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5814(15) 0.2587(12) 0.9938(9) 0.051(4) Uani 1 1 d . . . . .
H27A H 0.573979 0.273436 1.046409 0.061 Uiso 1 1 calc R U . . .
H27B H 0.496794 0.254171 0.969233 0.061 Uiso 1 1 calc R U . . .
H27C H 0.634733 0.309633 0.986405 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8226(12) 0.3056(10) 0.7471(7) 0.028(3) Uani 1 1 d . . . . .
C29 C 0.7921(11) 0.2764(9) 0.6728(7) 0.024(3) Uani 1 1 d . . . . .
H29 H 0.759836 0.213660 0.642808 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8561(11) 0.4262(10) 0.7047(7) 0.028(3) Uani 1 1 d . . . . .
H30 H 0.876972 0.488143 0.703113 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9067(12) 0.4693(9) 0.8372(7) 0.030(3) Uani 1 1 d . . . . .
C32 C 1.0388(13) 0.4870(10) 0.8548(8) 0.037(3) Uani 1 1 d . . . . .
C33 C 1.0740(14) 0.5520(12) 0.9250(9) 0.045(4) Uani 1 1 d . . . . .
H33 H 1.162145 0.567355 0.938790 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9928(15) 0.5940(11) 0.9738(8) 0.043(4) Uani 1 1 d . . . . .
H34 H 1.022032 0.636129 1.021562 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8619(14) 0.5743(11) 0.9528(7) 0.040(4) Uani 1 1 d . . . . .
H35 H 0.802092 0.603965 0.986814 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8193(13) 0.5134(10) 0.8845(8) 0.036(3) Uani 1 1 d . . . . .
C37 C 1.1340(12) 0.4398(11) 0.8006(9) 0.045(4) Uani 1 1 d . . . . .
H37 H 1.087561 0.388272 0.757974 0.055 Uiso 1 1 calc R U . . .
C38 C 1.2378(19) 0.3947(16) 0.8329(12) 0.077(6) Uani 1 1 d . . . . .
H38A H 1.198522 0.353317 0.856633 0.092 Uiso 1 1 calc R U . . .
H38B H 1.293413 0.445446 0.869175 0.092 Uiso 1 1 calc R U . . .
H38C H 1.287833 0.356389 0.793687 0.092 Uiso 1 1 calc R U . . .
C39 C 1.1918(19) 0.5167(14) 0.7734(11) 0.069(6) Uani 1 1 d . . . . .
H39A H 1.247531 0.562968 0.812936 0.083 Uiso 1 1 calc R U . . .
H39B H 1.123528 0.549973 0.758613 0.083 Uiso 1 1 calc R U . . .
H39C H 1.241206 0.486184 0.731446 0.083 Uiso 1 1 calc R U . . .
C40 C 0.6767(12) 0.4976(10) 0.8618(7) 0.035(3) Uani 1 1 d . . . . .
H40 H 0.661693 0.434929 0.820288 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5963(14) 0.4925(13) 0.9250(9) 0.050(4) Uani 1 1 d . . . . .
H41A H 0.505872 0.484064 0.908390 0.061 Uiso 1 1 calc R U . . .
H41B H 0.612500 0.552142 0.967212 0.061 Uiso 1 1 calc R U . . .
H41C H 0.619900 0.438176 0.939113 0.061 Uiso 1 1 calc R U . . .
C42 C 0.6302(16) 0.5741(16) 0.8360(11) 0.067(5) Uani 1 1 d . . . . .
H42A H 0.676769 0.575641 0.794336 0.080 Uiso 1 1 calc R U . . .
H42B H 0.643906 0.636273 0.875900 0.080 Uiso 1 1 calc R U . . .
H42C H 0.539247 0.560599 0.820913 0.080 Uiso 1 1 calc R U . . .
C43 C 0.7808(13) 0.3496(11) 0.5752(7) 0.036(3) Uani 1 1 d . . . . .
C44 C 0.8711(13) 0.3320(11) 0.5238(8) 0.038(3) Uani 1 1 d . . . . .
C45 C 0.8332(15) 0.3301(13) 0.4550(8) 0.048(4) Uani 1 1 d . . . . .
H45 H 0.892157 0.317846 0.418263 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7087(17) 0.3461(14) 0.4390(8) 0.056(5) Uani 1 1 d . . . . .
H46 H 0.684777 0.345779 0.391340 0.068 Uiso 1 1 calc R U . . .
C47 C 0.6213(16) 0.3617(13) 0.4876(8) 0.052(4) Uani 1 1 d . . . . .
H47 H 0.536376 0.370105 0.473629 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6544(13) 0.3661(11) 0.5602(7) 0.040(4) Uani 1 1 d . . . . .
C49 C 1.0076(15) 0.3212(13) 0.5436(8) 0.050(4) Uani 1 1 d . . . . .
H49 H 1.011204 0.307662 0.590354 0.059 Uiso 1 1 calc R U . . .
C50 C 1.0612(18) 0.2397(14) 0.4867(11) 0.065(5) Uani 1 1 d . . . . .
H50A H 1.067915 0.254675 0.441863 0.078 Uiso 1 1 calc R U . . .
H50B H 1.005285 0.181470 0.476124 0.078 Uiso 1 1 calc R U . . .
H50C H 1.145789 0.229522 0.504728 0.078 Uiso 1 1 calc R U . . .
C51 C 1.0878(17) 0.4125(15) 0.5566(12) 0.072(6) Uani 1 1 d . . . . .
H51A H 1.087512 0.426672 0.511157 0.087 Uiso 1 1 calc R U . . .
H51B H 1.175132 0.405004 0.572309 0.087 Uiso 1 1 calc R U . . .
H51C H 1.053045 0.465411 0.594820 0.087 Uiso 1 1 calc R U . . .
C52 C 0.5579(13) 0.3860(13) 0.6163(8) 0.046(4) Uani 1 1 d . . . . .
H52 H 0.603635 0.392236 0.664136 0.055 Uiso 1 1 calc R U . . .
C53 C 0.4568(18) 0.3058(17) 0.5993(11) 0.075(6) Uani 1 1 d . . . . .
H53A H 0.495545 0.247354 0.599377 0.090 Uiso 1 1 calc R U . . .
H53B H 0.414051 0.294546 0.550890 0.090 Uiso 1 1 calc R U . . .
H53C H 0.394611 0.323066 0.636412 0.090 Uiso 1 1 calc R U . . .
C54 C 0.5003(18) 0.4808(14) 0.6260(11) 0.065(5) Uani 1 1 d . . . . .
H54A H 0.424657 0.485367 0.653630 0.079 Uiso 1 1 calc R U . . .
H54B H 0.476517 0.484297 0.577818 0.079 Uiso 1 1 calc R U . . .
H54C H 0.562729 0.533845 0.652839 0.079 Uiso 1 1 calc R U . . .
C61 C 0.410(2) 0.7207(17) 0.7677(12) 0.080(6) Uani 1 1 d . . . . .
H61 H 0.417256 0.654260 0.758400 0.096 Uiso 1 1 calc R U . . .
C62 C 0.519(2) 0.786(2) 0.7895(12) 0.077(7) Uani 1 1 d . . . . .
H62 H 0.600321 0.763922 0.794526 0.093 Uiso 1 1 calc R U . . .
C63 C 0.5058(19) 0.8828(19) 0.8034(10) 0.071(6) Uani 1 1 d . . . . .
H63 H 0.578026 0.927308 0.818893 0.086 Uiso 1 1 calc R U . . .
C64 C 0.388(2) 0.9135(16) 0.7948(12) 0.076(6) Uani 1 1 d . . . . .
H64 H 0.378187 0.979496 0.803581 0.092 Uiso 1 1 calc R U . . .
C65 C 0.288(2) 0.8505(17) 0.7740(11) 0.068(5) Uani 1 1 d . . . . .
H65 H 0.206141 0.872710 0.768408 0.081 Uiso 1 1 calc R U . . .
C66 C 0.2974(18) 0.7551(16) 0.7605(9) 0.061(5) Uani 1 1 d . . . . .
H66 H 0.223256 0.712507 0.745772 0.073 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.577(4) . ?
Al1 C28 1.998(13) . ?
Al1 C1 2.031(13) . ?
Al1 H1 1.55(2) . ?
N1 C2 1.367(17) . ?
N1 C1 1.372(17) . ?
N1 C4 1.453(16) . ?
N2 C1 1.352(16) . ?
N2 C3 1.363(18) . ?
N2 C16 1.485(15) . ?
N3 C30 1.325(16) . ?
N3 C28 1.405(17) . ?
N3 C31 1.461(16) . ?
N4 C30 1.308(17) . ?
N4 C29 1.358(16) . ?
N4 C43 1.453(16) . ?
C2 C3 1.341(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.393(18) . ?
C4 C9 1.419(18) . ?
C5 C6 1.375(19) . ?
C5 C10 1.549(19) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.35(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.53(2) . ?
C10 C11 1.51(2) . ?
C10 C12 1.52(2) . ?
C10 H10 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 C15 1.51(2) . ?
C13 C14 1.54(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.377(18) . ?
C16 C21 1.391(18) . ?
C17 C18 1.411(18) . ?
C17 C22 1.50(2) . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(19) . ?
C20 H20 0.9500 . ?
C21 C25 1.526(18) . ?
C22 C23 1.52(2) . ?
C22 C24 1.52(2) . ?
C22 H22 1.0000 . ?
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 C26 1.48(2) . ?
C25 C27 1.54(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.376(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.37(2) . ?
C31 C32 1.410(18) . ?
C32 C33 1.39(2) . ?
C32 C37 1.51(2) . ?
C33 C34 1.33(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(19) . ?
C35 H35 0.9500 . ?
C36 C40 1.531(19) . ?
C37 C38 1.53(2) . ?
C37 C39 1.54(2) . ?
C37 H37 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 1.49(2) . ?
C40 C41 1.55(2) . ?
C40 H40 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 . ?
C43 C44 1.389(19) . ?
C43 C48 1.40(2) . ?
C44 C45 1.37(2) . ?
C44 C49 1.50(2) . ?
C45 C46 1.38(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.33(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.42(2) . ?
C47 H47 0.9500 . ?
C48 C52 1.50(2) . ?
C49 C50 1.49(2) . ?
C49 C51 1.50(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.50(3) . ?
C52 C54 1.52(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C66 1.34(3) . ?
C61 C62 1.41(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.38(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.33(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.36(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

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
C28 Al1 C1 119.2(5) . . ?
C28 Al1 I1 102.1(4) . . ?
C1 Al1 I1 101.9(4) . . ?
C28 Al1 H1 114(5) . . ?
C1 Al1 H1 108(5) . . ?
I1 Al1 H1 111(5) . . ?
C2 N1 C1 111.0(11) . . ?
C2 N1 C4 124.7(11) . . ?
C1 N1 C4 124.2(11) . . ?
C1 N2 C3 111.2(10) . . ?
C1 N2 C16 128.3(11) . . ?
C3 N2 C16 119.7(10) . . ?
C30 N3 C28 110.7(10) . . ?
C30 N3 C31 124.0(11) . . ?
C28 N3 C31 125.3(10) . . ?
C30 N4 C29 108.4(10) . . ?
C30 N4 C43 125.3(11) . . ?
C29 N4 C43 125.7(11) . . ?
N2 C1 N1 103.6(11) . . ?
N2 C1 Al1 125.6(9) . . ?
N1 C1 Al1 129.6(9) . . ?
C3 C2 N1 106.5(12) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.6(12) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C5 C4 C9 122.0(12) . . ?
C5 C4 N1 117.7(11) . . ?
C9 C4 N1 120.3(12) . . ?
C6 C5 C4 118.3(12) . . ?
C6 C5 C10 120.0(12) . . ?
C4 C5 C10 121.6(11) . . ?
C5 C6 C7 120.1(13) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 121.2(13) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.9(13) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 116.4(14) . . ?
C8 C9 C13 122.0(13) . . ?
C4 C9 C13 121.4(13) . . ?
C11 C10 C12 110.3(13) . . ?
C11 C10 C5 110.6(13) . . ?
C12 C10 C5 113.0(12) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C5 C10 H10 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 . . ?
C15 C13 C9 111.4(15) . . ?
C15 C13 C14 110.1(15) . . ?
C9 C13 C14 109.7(15) . . ?
C15 C13 H13 108.5 . . ?
C9 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.5(11) . . ?
C17 C16 N2 115.9(11) . . ?
C21 C16 N2 120.4(10) . . ?
C16 C17 C18 116.5(12) . . ?
C16 C17 C22 125.2(12) . . ?
C18 C17 C22 118.2(12) . . ?
C19 C18 C17 121.1(13) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 122.6(13) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 117.9(12) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C16 C21 C20 118.3(11) . . ?
C16 C21 C25 123.1(11) . . ?
C20 C21 C25 118.3(11) . . ?
C17 C22 C23 110.7(13) . . ?
C17 C22 C24 112.0(13) . . ?
C23 C22 C24 111.7(14) . . ?
C17 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
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 . . ?
C26 C25 C21 111.2(12) . . ?
C26 C25 C27 112.2(13) . . ?
C21 C25 C27 109.8(12) . . ?
C26 C25 H25 107.8 . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N3 102.0(10) . . ?
C29 C28 Al1 128.8(10) . . ?
N3 C28 Al1 126.2(9) . . ?
N4 C29 C28 110.2(11) . . ?
N4 C29 H29 124.9 . . ?
C28 C29 H29 124.9 . . ?
N4 C30 N3 108.7(11) . . ?
N4 C30 H30 125.7 . . ?
N3 C30 H30 125.7 . . ?
C36 C31 C32 122.8(13) . . ?
C36 C31 N3 119.8(11) . . ?
C32 C31 N3 117.4(12) . . ?
C33 C32 C31 114.9(14) . . ?
C33 C32 C37 123.1(12) . . ?
C31 C32 C37 122.0(12) . . ?
C34 C33 C32 124.5(13) . . ?
C34 C33 H33 117.8 . . ?
C32 C33 H33 117.8 . . ?
C33 C34 C35 118.0(13) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C36 C35 C34 121.2(14) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 118.5(13) . . ?
C35 C36 C40 120.1(13) . . ?
C31 C36 C40 121.5(12) . . ?
C32 C37 C38 113.2(14) . . ?
C32 C37 C39 107.2(13) . . ?
C38 C37 C39 110.9(15) . . ?
C32 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C39 C37 H37 108.4 . . ?
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 . . ?
C42 C40 C36 111.9(13) . . ?
C42 C40 C41 108.5(13) . . ?
C36 C40 C41 112.4(12) . . ?
C42 C40 H40 108.0 . . ?
C36 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
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 . . ?
C44 C43 C48 123.3(12) . . ?
C44 C43 N4 120.1(12) . . ?
C48 C43 N4 116.5(11) . . ?
C45 C44 C43 117.7(13) . . ?
C45 C44 C49 120.7(13) . . ?
C43 C44 C49 121.5(12) . . ?
C44 C45 C46 119.9(14) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 122.9(14) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C46 C47 C48 120.3(15) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 116.0(13) . . ?
C43 C48 C52 122.9(12) . . ?
C47 C48 C52 121.1(13) . . ?
C50 C49 C44 112.1(14) . . ?
C50 C49 C51 110.0(14) . . ?
C44 C49 C51 111.0(14) . . ?
C50 C49 H49 107.8 . . ?
C44 C49 H49 107.8 . . ?
C51 C49 H49 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C48 112.5(14) . . ?
C53 C52 C54 111.2(14) . . ?
C48 C52 C54 110.9(14) . . ?
C53 C52 H52 107.3 . . ?
C48 C52 H52 107.3 . . ?
C54 C52 H52 107.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C66 C61 C62 118(2) . . ?
C66 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C63 C62 C61 119.8(19) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 119(2) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C63 120(2) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 122.2(19) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C61 C66 C65 121(2) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -1.8(13) . . . . ?
C16 N2 C1 N1 168.3(11) . . . . ?
C3 N2 C1 Al1 166.4(9) . . . . ?
C16 N2 C1 Al1 -23.5(17) . . . . ?
C2 N1 C1 N2 1.9(13) . . . . ?
C4 N1 C1 N2 -174.4(10) . . . . ?
C2 N1 C1 Al1 -165.7(9) . . . . ?
C4 N1 C1 Al1 18.0(17) . . . . ?
C1 N1 C2 C3 -1.2(14) . . . . ?
C4 N1 C2 C3 175.0(11) . . . . ?
N1 C2 C3 N2 0.0(14) . . . . ?
C1 N2 C3 C2 1.2(14) . . . . ?
C16 N2 C3 C2 -169.9(11) . . . . ?
C2 N1 C4 C5 -101.1(15) . . . . ?
C1 N1 C4 C5 74.7(15) . . . . ?
C2 N1 C4 C9 76.7(16) . . . . ?
C1 N1 C4 C9 -107.6(15) . . . . ?
C9 C4 C5 C6 2(2) . . . . ?
N1 C4 C5 C6 179.7(12) . . . . ?
C9 C4 C5 C10 -174.2(13) . . . . ?
N1 C4 C5 C10 3.6(19) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C10 C5 C6 C7 176.8(14) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C7 C8 C9 C13 -175.1(16) . . . . ?
C5 C4 C9 C8 -2(2) . . . . ?
N1 C4 C9 C8 -180.0(13) . . . . ?
C5 C4 C9 C13 172.9(14) . . . . ?
N1 C4 C9 C13 -5(2) . . . . ?
C6 C5 C10 C11 -96.1(16) . . . . ?
C4 C5 C10 C11 80.0(16) . . . . ?
C6 C5 C10 C12 28(2) . . . . ?
C4 C5 C10 C12 -155.8(14) . . . . ?
C8 C9 C13 C15 -40(2) . . . . ?
C4 C9 C13 C15 145.6(16) . . . . ?
C8 C9 C13 C14 82.7(19) . . . . ?
C4 C9 C13 C14 -92.2(18) . . . . ?
C1 N2 C16 C17 -102.0(14) . . . . ?
C3 N2 C16 C17 67.3(15) . . . . ?
C1 N2 C16 C21 82.4(16) . . . . ?
C3 N2 C16 C21 -108.3(14) . . . . ?
C21 C16 C17 C18 0(2) . . . . ?
N2 C16 C17 C18 -175.5(12) . . . . ?
C21 C16 C17 C22 -179.3(13) . . . . ?
N2 C16 C17 C22 5.3(19) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C22 C17 C18 C19 179.2(14) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C17 C16 C21 C20 -1(2) . . . . ?
N2 C16 C21 C20 173.8(12) . . . . ?
C17 C16 C21 C25 -175.9(13) . . . . ?
N2 C16 C21 C25 -0.7(19) . . . . ?
C19 C20 C21 C16 3(2) . . . . ?
C19 C20 C21 C25 177.9(13) . . . . ?
C16 C17 C22 C23 -125.0(16) . . . . ?
C18 C17 C22 C23 55.8(18) . . . . ?
C16 C17 C22 C24 109.7(17) . . . . ?
C18 C17 C22 C24 -69.5(17) . . . . ?
C16 C21 C25 C26 99.4(16) . . . . ?
C20 C21 C25 C26 -75.1(17) . . . . ?
C16 C21 C25 C27 -135.8(14) . . . . ?
C20 C21 C25 C27 49.7(17) . . . . ?
C30 N3 C28 C29 0.7(13) . . . . ?
C31 N3 C28 C29 179.0(11) . . . . ?
C30 N3 C28 Al1 -161.0(9) . . . . ?
C31 N3 C28 Al1 17.3(17) . . . . ?
C30 N4 C29 C28 -1.3(14) . . . . ?
C43 N4 C29 C28 -172.7(11) . . . . ?
N3 C28 C29 N4 0.3(13) . . . . ?
Al1 C28 C29 N4 161.4(9) . . . . ?
C29 N4 C30 N3 1.7(14) . . . . ?
C43 N4 C30 N3 173.2(11) . . . . ?
C28 N3 C30 N4 -1.6(14) . . . . ?
C31 N3 C30 N4 -179.8(11) . . . . ?
C30 N3 C31 C36 96.3(16) . . . . ?
C28 N3 C31 C36 -81.8(16) . . . . ?
C30 N3 C31 C32 -82.2(16) . . . . ?
C28 N3 C31 C32 99.8(15) . . . . ?
C36 C31 C32 C33 1(2) . . . . ?
N3 C31 C32 C33 179.4(12) . . . . ?
C36 C31 C32 C37 -177.9(14) . . . . ?
N3 C31 C32 C37 0.4(19) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C37 C32 C33 C34 -179.5(15) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
C34 C35 C36 C40 -176.7(14) . . . . ?
C32 C31 C36 C35 -3(2) . . . . ?
N3 C31 C36 C35 178.9(13) . . . . ?
C32 C31 C36 C40 175.9(13) . . . . ?
N3 C31 C36 C40 -2(2) . . . . ?
C33 C32 C37 C38 50(2) . . . . ?
C31 C32 C37 C38 -131.1(16) . . . . ?
C33 C32 C37 C39 -72.7(19) . . . . ?
C31 C32 C37 C39 106.2(16) . . . . ?
C35 C36 C40 C42 83.0(18) . . . . ?
C31 C36 C40 C42 -95.6(17) . . . . ?
C35 C36 C40 C41 -39.3(19) . . . . ?
C31 C36 C40 C41 142.0(14) . . . . ?
C30 N4 C43 C44 91.6(17) . . . . ?
C29 N4 C43 C44 -98.3(16) . . . . ?
C30 N4 C43 C48 -89.2(17) . . . . ?
C29 N4 C43 C48 80.9(17) . . . . ?
C48 C43 C44 C45 0(2) . . . . ?
N4 C43 C44 C45 178.7(14) . . . . ?
C48 C43 C44 C49 175.8(15) . . . . ?
N4 C43 C44 C49 -5(2) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C49 C44 C45 C46 -176.0(16) . . . . ?
C44 C45 C46 C47 -1(3) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C44 C43 C48 C47 1(2) . . . . ?
N4 C43 C48 C47 -177.9(14) . . . . ?
C44 C43 C48 C52 -179.4(15) . . . . ?
N4 C43 C48 C52 1(2) . . . . ?
C46 C47 C48 C43 -2(3) . . . . ?
C46 C47 C48 C52 178.6(17) . . . . ?
C45 C44 C49 C50 -47(2) . . . . ?
C43 C44 C49 C50 136.7(16) . . . . ?
C45 C44 C49 C51 76(2) . . . . ?
C43 C44 C49 C51 -99.8(18) . . . . ?
C43 C48 C52 C53 -111.5(17) . . . . ?
C47 C48 C52 C53 68(2) . . . . ?
C43 C48 C52 C54 123.3(17) . . . . ?
C47 C48 C52 C54 -57(2) . . . . ?
C66 C61 C62 C63 1(3) . . . . ?
C61 C62 C63 C64 -1(3) . . . . ?
C62 C63 C64 C65 1(3) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C62 C61 C66 C65 0(3) . . . . ?
C64 C65 C66 C61 0(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_cmpd_IDipAlPhI2
_database_code_depnum_ccdc_archive 'CCDC 1840600'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H41 Al I2 N2'
_chemical_formula_moiety         'C33 H41 Al I2 N2'
_chemical_formula_weight         746.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.5143(14)
_cell_length_b                   19.343(2)
_cell_length_c                   13.9711(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.898(2)
_cell_angle_gamma                90.0000
_cell_volume                     3331.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3535
_cell_measurement_theta_min      18.40
_cell_measurement_theta_max      46.70
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.00
_exptl_absorpt_coefficient_mu    15.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  0.544

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            34064
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_theta_max         68.165
_diffrn_reflns_theta_min         3.942
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6018
_reflns_number_gt                5577
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1905
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6018
_refine_ls_number_parameters     352
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1351P)²+0.9473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(2)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Al Al 0.2130 0.2455
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.3257 6.8362
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.74288(3) 0.23907(2) 0.22097(2) 0.0584(2) Uani 1 1 d . . . . .
I2 I 0.54270(3) 0.38832(2) 0.29525(2) 0.0566(2) Uani 1 1 d . . . . .
Al1 Al 0.64989(11) 0.28122(7) 0.35971(10) 0.0436(4) Uani 1 1 d . . . . .
N1 N 0.8447(3) 0.25414(19) 0.5179(3) 0.0425(9) Uani 1 1 d . . . . .
N2 N 0.8347(3) 0.36331(19) 0.4861(3) 0.0406(8) Uani 1 1 d . . . . .
C1 C 0.7804(3) 0.3024(2) 0.4655(3) 0.0389(9) Uani 1 1 d . . . . .
C2 C 0.9373(4) 0.2846(3) 0.5698(4) 0.0524(12) Uani 1 1 d . . . . .
H2 H 0.994708 0.261874 0.611339 0.063 Uiso 1 1 calc R U . . .
C3 C 0.9299(4) 0.3524(3) 0.5496(4) 0.0522(12) Uani 1 1 d . . . . .
H3 H 0.981316 0.386833 0.574849 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8223(4) 0.1811(2) 0.5287(4) 0.0476(11) Uani 1 1 d . . . . .
C5 C 0.8792(5) 0.1327(3) 0.4827(4) 0.0539(12) Uani 1 1 d . . . . .
C6 C 0.8596(5) 0.0633(3) 0.5015(5) 0.0673(16) Uani 1 1 d . . . . .
H6 H 0.894753 0.028300 0.470729 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7909(7) 0.0449(3) 0.5633(6) 0.082(2) Uani 1 1 d . . . . .
H7 H 0.781432 -0.002672 0.576461 0.099 Uiso 1 1 calc R U . . .
C8 C 0.7347(6) 0.0939(4) 0.6071(5) 0.0740(19) Uani 1 1 d . . . . .
H8 H 0.685432 0.079542 0.647810 0.089 Uiso 1 1 calc R U . . .
C9 C 0.7497(5) 0.1642(3) 0.5919(4) 0.0564(13) Uani 1 1 d . . . . .
C10 C 0.9622(5) 0.1522(3) 0.4195(4) 0.0594(13) Uani 1 1 d . . . . .
H10 H 0.947688 0.200950 0.397059 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0760(5) 0.1491(4) 0.4795(5) 0.0728(17) Uani 1 1 d . . . . .
H11A H 1.090822 0.102022 0.504151 0.087 Uiso 1 1 calc R U . . .
H11B H 1.081085 0.181320 0.534173 0.087 Uiso 1 1 calc R U . . .
H11C H 1.129109 0.161908 0.438597 0.087 Uiso 1 1 calc R U . . .
C12 C 0.9557(7) 0.1059(4) 0.3293(5) 0.081(2) Uani 1 1 d . . . . .
H12A H 0.882255 0.107952 0.291240 0.097 Uiso 1 1 calc R U . . .
H12B H 0.972822 0.058129 0.349637 0.097 Uiso 1 1 calc R U . . .
H12C H 1.007867 0.122141 0.289382 0.097 Uiso 1 1 calc R U . . .
C13 C 0.6963(5) 0.2184(3) 0.6462(4) 0.0598(13) Uani 1 1 d . . . . .
H13 H 0.677571 0.258433 0.601132 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7725(6) 0.2453(4) 0.7356(5) 0.0760(18) Uani 1 1 d . . . . .
H14A H 0.832010 0.271131 0.715080 0.091 Uiso 1 1 calc R U . . .
H14B H 0.802172 0.206164 0.776343 0.091 Uiso 1 1 calc R U . . .
H14C H 0.732345 0.275712 0.772854 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5902(6) 0.1944(5) 0.6785(6) 0.086(2) Uani 1 1 d . . . . .
H15A H 0.606813 0.158892 0.728898 0.103 Uiso 1 1 calc R U . . .
H15B H 0.541027 0.175252 0.622654 0.103 Uiso 1 1 calc R U . . .
H15C H 0.555426 0.233941 0.704603 0.103 Uiso 1 1 calc R U . . .
C16 C 0.7934(4) 0.4327(2) 0.4645(3) 0.0426(10) Uani 1 1 d . . . . .
C17 C 0.8232(4) 0.4676(2) 0.3856(4) 0.0471(11) Uani 1 1 d . . . . .
C18 C 0.7882(5) 0.5364(3) 0.3729(4) 0.0551(12) Uani 1 1 d . . . . .
H18 H 0.805767 0.562279 0.319929 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7293(5) 0.5670(3) 0.4354(4) 0.0609(14) Uani 1 1 d . . . . .
H19 H 0.708112 0.614006 0.425904 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7005(4) 0.5306(3) 0.5114(4) 0.0533(12) Uani 1 1 d . . . . .
H20 H 0.658090 0.552511 0.552881 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7325(4) 0.4625(2) 0.5286(4) 0.0455(10) Uani 1 1 d . . . . .
C22 C 0.8906(5) 0.4353(3) 0.3170(4) 0.0543(12) Uani 1 1 d . . . . .
H22 H 0.895932 0.384660 0.331710 0.065 Uiso 1 1 calc R U . . .
C23 C 1.0052(6) 0.4641(4) 0.3342(6) 0.081(2) Uani 1 1 d . . . . .
H23A H 1.043043 0.449542 0.398315 0.097 Uiso 1 1 calc R U . . .
H23B H 1.002406 0.514667 0.331187 0.097 Uiso 1 1 calc R U . . .
H23C H 1.044218 0.446577 0.284028 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8375(7) 0.4431(4) 0.2102(4) 0.0779(19) Uani 1 1 d . . . . .
H24A H 0.827581 0.492296 0.194353 0.094 Uiso 1 1 calc R U . . .
H24B H 0.766827 0.419929 0.199439 0.094 Uiso 1 1 calc R U . . .
H24C H 0.884182 0.422116 0.168637 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6972(4) 0.4220(3) 0.6116(4) 0.0526(12) Uani 1 1 d . . . . .
H25 H 0.734979 0.376252 0.616149 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7289(5) 0.4590(4) 0.7100(4) 0.0676(15) Uani 1 1 d . . . . .
H26A H 0.807724 0.465520 0.723864 0.081 Uiso 1 1 calc R U . . .
H26B H 0.706392 0.430809 0.761331 0.081 Uiso 1 1 calc R U . . .
H26C H 0.692855 0.504050 0.707327 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5771(6) 0.4087(4) 0.5916(5) 0.0751(18) Uani 1 1 d . . . . .
H27A H 0.556647 0.388416 0.526791 0.090 Uiso 1 1 calc R U . . .
H27B H 0.538135 0.452409 0.594682 0.090 Uiso 1 1 calc R U . . .
H27C H 0.558067 0.376678 0.640390 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5494(5) 0.2120(3) 0.3972(4) 0.0586(13) Uani 1 1 d . . . . .
C29 C 0.5623(5) 0.1451(4) 0.3780(6) 0.084(2) Uani 1 1 d . . . . .
H29 H 0.616904 0.131001 0.342661 0.100 Uiso 1 1 calc R U . . .
C30 C 0.4911(9) 0.0934(5) 0.4123(6) 0.100(3) Uani 1 1 d . . . . .
H30 H 0.505802 0.045566 0.406754 0.120 Uiso 1 1 calc R U . . .
C31 C 0.4032(10) 0.1143(6) 0.4523(7) 0.118(4) Uani 1 1 d . . . . .
H31 H 0.353587 0.081195 0.469497 0.141 Uiso 1 1 calc R U . . .
C32 C 0.3877(6) 0.1860(6) 0.4676(6) 0.099(3) Uani 1 1 d . . . . .
H32 H 0.328851 0.201683 0.496664 0.119 Uiso 1 1 calc R U . . .
C33 C 0.4608(5) 0.2328(4) 0.4391(5) 0.0723(17) Uani 1 1 d . . . . .
H33 H 0.450079 0.280745 0.448458 0.087 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.5597(15) . ?
I2 Al1 2.5469(14) . ?
Al1 C28 1.968(6) . ?
Al1 C1 2.047(4) . ?
N1 C1 1.360(6) . ?
N1 C2 1.389(6) . ?
N1 C4 1.452(6) . ?
N2 C1 1.366(6) . ?
N2 C3 1.374(6) . ?
N2 C16 1.452(6) . ?
C2 C3 1.342(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C9 1.411(8) . ?
C5 C6 1.396(8) . ?
C5 C10 1.522(9) . ?
C6 C7 1.366(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(9) . ?
C10 C11 1.524(9) . ?
C10 C12 1.537(9) . ?
C10 H10 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 1.528(9) . ?
C13 C15 1.545(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(7) . ?
C16 C17 1.398(7) . ?
C17 C18 1.402(7) . ?
C17 C22 1.516(7) . ?
C18 C19 1.370(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(7) . ?
C20 H20 0.9500 . ?
C21 C25 1.526(7) . ?
C22 C23 1.519(9) . ?
C22 C24 1.533(8) . ?
C22 H22 1.0000 . ?
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 C27 1.503(8) . ?
C25 C26 1.540(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.337(10) . ?
C28 C33 1.398(10) . ?
C29 C30 1.473(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.422(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

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
C28 Al1 C1 114.3(2) . . ?
C28 Al1 I2 108.99(19) . . ?
C1 Al1 I2 113.52(14) . . ?
C28 Al1 I1 112.29(19) . . ?
C1 Al1 I1 101.57(14) . . ?
I2 Al1 I1 105.77(5) . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C4 128.1(4) . . ?
C2 N1 C4 121.1(4) . . ?
C1 N2 C3 110.4(4) . . ?
C1 N2 C16 127.4(4) . . ?
C3 N2 C16 120.9(4) . . ?
N1 C1 N2 104.6(4) . . ?
N1 C1 Al1 125.1(3) . . ?
N2 C1 Al1 129.1(3) . . ?
C3 C2 N1 106.5(4) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
C5 C4 C9 124.5(5) . . ?
C5 C4 N1 118.8(5) . . ?
C9 C4 N1 116.6(5) . . ?
C6 C5 C4 116.0(6) . . ?
C6 C5 C10 120.5(5) . . ?
C4 C5 C10 123.5(5) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 116.0(6) . . ?
C8 C9 C13 121.1(6) . . ?
C4 C9 C13 122.7(5) . . ?
C5 C10 C11 109.7(5) . . ?
C5 C10 C12 112.7(6) . . ?
C11 C10 C12 109.9(5) . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 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 . . ?
C9 C13 C14 112.2(5) . . ?
C9 C13 C15 114.5(6) . . ?
C14 C13 C15 108.1(5) . . ?
C9 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.8(4) . . ?
C21 C16 N2 117.6(4) . . ?
C17 C16 N2 118.4(4) . . ?
C16 C17 C18 115.9(5) . . ?
C16 C17 C22 123.6(4) . . ?
C18 C17 C22 120.5(5) . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.0(5) . . ?
C20 C21 C25 120.5(5) . . ?
C16 C21 C25 122.5(4) . . ?
C17 C22 C23 111.2(5) . . ?
C17 C22 C24 112.3(5) . . ?
C23 C22 C24 110.9(5) . . ?
C17 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
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 . . ?
C27 C25 C21 111.0(5) . . ?
C27 C25 C26 109.9(5) . . ?
C21 C25 C26 112.1(5) . . ?
C27 C25 H25 107.9 . . ?
C21 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.5(6) . . ?
C29 C28 Al1 120.1(5) . . ?
C33 C28 Al1 120.3(5) . . ?
C28 C29 C30 119.5(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.3(9) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.0(7) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 118.6(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C28 122.7(8) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.1(5) . . . . ?
C4 N1 C1 N2 175.1(5) . . . . ?
C2 N1 C1 Al1 168.5(4) . . . . ?
C4 N1 C1 Al1 -16.3(7) . . . . ?
C3 N2 C1 N1 -0.1(5) . . . . ?
C16 N2 C1 N1 -167.2(4) . . . . ?
C3 N2 C1 Al1 -168.1(4) . . . . ?
C16 N2 C1 Al1 24.8(7) . . . . ?
C1 N1 C2 C3 0.3(7) . . . . ?
C4 N1 C2 C3 -175.3(5) . . . . ?
N1 C2 C3 N2 -0.4(7) . . . . ?
C1 N2 C3 C2 0.3(7) . . . . ?
C16 N2 C3 C2 168.4(5) . . . . ?
C1 N1 C4 C5 108.3(6) . . . . ?
C2 N1 C4 C5 -77.0(6) . . . . ?
C1 N1 C4 C9 -76.4(6) . . . . ?
C2 N1 C4 C9 98.3(6) . . . . ?
C9 C4 C5 C6 0.8(8) . . . . ?
N1 C4 C5 C6 175.7(5) . . . . ?
C9 C4 C5 C10 -176.3(5) . . . . ?
N1 C4 C5 C10 -1.4(8) . . . . ?
C4 C5 C6 C7 -1.6(9) . . . . ?
C10 C5 C6 C7 175.6(6) . . . . ?
C5 C6 C7 C8 2.4(11) . . . . ?
C6 C7 C8 C9 -2.3(11) . . . . ?
C7 C8 C9 C4 1.4(9) . . . . ?
C7 C8 C9 C13 -174.6(6) . . . . ?
C5 C4 C9 C8 -0.7(8) . . . . ?
N1 C4 C9 C8 -175.7(5) . . . . ?
C5 C4 C9 C13 175.2(5) . . . . ?
N1 C4 C9 C13 0.3(7) . . . . ?
C6 C5 C10 C11 -80.4(7) . . . . ?
C4 C5 C10 C11 96.5(6) . . . . ?
C6 C5 C10 C12 42.3(7) . . . . ?
C4 C5 C10 C12 -140.7(6) . . . . ?
C8 C9 C13 C14 96.8(7) . . . . ?
C4 C9 C13 C14 -78.9(7) . . . . ?
C8 C9 C13 C15 -26.8(8) . . . . ?
C4 C9 C13 C15 157.5(5) . . . . ?
C1 N2 C16 C21 82.0(6) . . . . ?
C3 N2 C16 C21 -83.8(6) . . . . ?
C1 N2 C16 C17 -102.6(6) . . . . ?
C3 N2 C16 C17 91.5(6) . . . . ?
C21 C16 C17 C18 0.0(7) . . . . ?
N2 C16 C17 C18 -175.0(4) . . . . ?
C21 C16 C17 C22 179.1(5) . . . . ?
N2 C16 C17 C22 4.1(7) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C22 C17 C18 C19 -178.5(5) . . . . ?
C17 C18 C19 C20 -1.4(9) . . . . ?
C18 C19 C20 C21 1.6(9) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C19 C20 C21 C25 -178.2(5) . . . . ?
C17 C16 C21 C20 0.1(7) . . . . ?
N2 C16 C21 C20 175.2(4) . . . . ?
C17 C16 C21 C25 177.3(4) . . . . ?
N2 C16 C21 C25 -7.6(7) . . . . ?
C16 C17 C22 C23 -106.9(6) . . . . ?
C18 C17 C22 C23 72.2(7) . . . . ?
C16 C17 C22 C24 128.2(5) . . . . ?
C18 C17 C22 C24 -52.8(7) . . . . ?
C20 C21 C25 C27 68.0(7) . . . . ?
C16 C21 C25 C27 -109.0(6) . . . . ?
C20 C21 C25 C26 -55.3(7) . . . . ?
C16 C21 C25 C26 127.6(5) . . . . ?
C33 C28 C29 C30 -7.5(11) . . . . ?
Al1 C28 C29 C30 175.9(6) . . . . ?
C28 C29 C30 C31 8.5(12) . . . . ?
C29 C30 C31 C32 -5.3(13) . . . . ?
C30 C31 C32 C33 1.6(13) . . . . ?
C31 C32 C33 C28 -0.8(12) . . . . ?
C29 C28 C33 C32 4.0(11) . . . . ?
Al1 C28 C33 C32 -179.5(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_cmpd_9
_database_code_depnum_ccdc_archive 'CCDC 1840601'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_audit_creation_date             2018-01-18
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H74 Al I N4'
_chemical_formula_moiety         'C54 H74 Al N4, I'
_chemical_formula_weight         933.09
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9058(8)
_cell_length_b                   22.4121(13)
_cell_length_c                   21.6328(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.055(2)
_cell_angle_gamma                90.0000
_cell_volume                     5284.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16093
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968.00
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.949

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            107445
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9698
_reflns_number_gt                8896
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0854
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9698
_refine_ls_number_parameters     565
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0350P)²+5.9175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Al Al 0.0645 0.0514
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.39459(2) 0.63820(2) 0.17253(2) 0.05178(7) Uani 1 1 d . . . . .
Al1 Al 0.59954(6) 0.37563(3) 0.37454(3) 0.03025(14) Uani 1 1 d . . . . .
H1 H 0.475(2) 0.3627(10) 0.4025(11) 0.038(6) Uiso 1 1 d . . . . .
H2 H 0.693(2) 0.4144(10) 0.4131(10) 0.035(6) Uiso 1 1 d . . . . .
N1 N 0.72811(15) 0.25808(7) 0.32751(7) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.72307(16) 0.26743(8) 0.42523(7) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.52552(14) 0.47262(7) 0.28765(7) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.55110(14) 0.44692(7) 0.19363(7) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.68599(18) 0.29444(9) 0.37185(8) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.7913(2) 0.21019(10) 0.35266(10) 0.0366(5) Uani 1 1 d . . . . .
H2A H 0.829732 0.179042 0.330714 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7880(2) 0.21619(10) 0.41393(10) 0.0394(5) Uani 1 1 d . . . . .
H3 H 0.823652 0.190008 0.444065 0.047 Uiso 1 1 calc R U . . .
C4 C 0.70852(18) 0.26559(9) 0.26184(9) 0.0264(4) Uani 1 1 d . . . . .
C5 C 0.80440(18) 0.28932(9) 0.22861(9) 0.0288(4) Uani 1 1 d . . . . .
C6 C 0.7845(2) 0.29484(10) 0.16501(9) 0.0336(5) Uani 1 1 d . . . . .
H6 H 0.847248 0.310933 0.140641 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6748(2) 0.27726(10) 0.13678(9) 0.0361(5) Uani 1 1 d . . . . .
H7 H 0.662673 0.281760 0.093323 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5829(2) 0.25330(10) 0.17094(10) 0.0356(5) Uani 1 1 d . . . . .
H8 H 0.508403 0.241146 0.150628 0.043 Uiso 1 1 calc R U . . .
C9 C 0.59726(19) 0.24656(9) 0.23473(10) 0.0312(4) Uani 1 1 d . . . . .
C10 C 0.9223(2) 0.31096(11) 0.26095(10) 0.0370(5) Uani 1 1 d . . . . .
H10 H 0.932592 0.287649 0.300211 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0346(2) 0.29961(17) 0.22425(14) 0.0661(9) Uani 1 1 d . . . . .
H11A H 1.108028 0.311174 0.248837 0.079 Uiso 1 1 calc R U . . .
H11B H 1.029785 0.323163 0.186068 0.079 Uiso 1 1 calc R U . . .
H11C H 1.039198 0.257110 0.213935 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9106(3) 0.37585(15) 0.27898(19) 0.0744(10) Uani 1 1 d . . . . .
H12A H 0.906103 0.400578 0.241611 0.089 Uiso 1 1 calc R U . . .
H12B H 0.982220 0.387629 0.304809 0.089 Uiso 1 1 calc R U . . .
H12C H 0.835947 0.381381 0.302211 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4940(2) 0.22049(11) 0.27172(11) 0.0413(5) Uani 1 1 d . . . . .
H13 H 0.525028 0.216758 0.315611 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4562(3) 0.15855(13) 0.24969(16) 0.0627(8) Uani 1 1 d . . . . .
H14A H 0.424759 0.160739 0.206734 0.075 Uiso 1 1 calc R U . . .
H14B H 0.391977 0.143076 0.275891 0.075 Uiso 1 1 calc R U . . .
H14C H 0.527429 0.131902 0.252230 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3839(3) 0.26125(15) 0.27119(19) 0.0773(11) Uani 1 1 d . . . . .
H15A H 0.350701 0.265530 0.228722 0.093 Uiso 1 1 calc R U . . .
H15B H 0.408438 0.300493 0.287337 0.093 Uiso 1 1 calc R U . . .
H15C H 0.320957 0.244214 0.297180 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6996(2) 0.28756(10) 0.48714(9) 0.0313(4) Uani 1 1 d . . . . .
C17 C 0.7905(2) 0.32053(10) 0.51848(9) 0.0343(5) Uani 1 1 d . . . . .
C18 C 0.7712(2) 0.33378(11) 0.58020(10) 0.0407(5) Uani 1 1 d . . . . .
H18 H 0.831620 0.355687 0.603390 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6663(2) 0.31571(11) 0.60819(10) 0.0444(6) Uani 1 1 d . . . . .
H19 H 0.655857 0.324334 0.650670 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5762(2) 0.28518(11) 0.57508(10) 0.0419(5) Uani 1 1 d . . . . .
H20 H 0.502976 0.274354 0.594793 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5899(2) 0.26984(10) 0.51334(10) 0.0355(5) Uani 1 1 d . . . . .
C22 C 0.9055(2) 0.34186(12) 0.48751(10) 0.0407(5) Uani 1 1 d . . . . .
H22 H 0.891563 0.336909 0.441853 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0166(3) 0.30432(16) 0.50690(15) 0.0670(9) Uani 1 1 d . . . . .
H23A H 0.999530 0.262233 0.497784 0.080 Uiso 1 1 calc R U . . .
H23B H 1.033986 0.309188 0.551368 0.080 Uiso 1 1 calc R U . . .
H23C H 1.087762 0.317352 0.484024 0.080 Uiso 1 1 calc R U . . .
C24 C 0.9310(2) 0.40799(13) 0.49999(13) 0.0520(6) Uani 1 1 d . . . . .
H24A H 0.948862 0.413954 0.544278 0.062 Uiso 1 1 calc R U . . .
H24B H 0.858766 0.431563 0.487156 0.062 Uiso 1 1 calc R U . . .
H24C H 1.001540 0.420794 0.476542 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4913(2) 0.23536(12) 0.47738(11) 0.0442(6) Uani 1 1 d . . . . .
H25 H 0.507216 0.239935 0.432393 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4978(3) 0.16901(14) 0.49262(18) 0.0747(9) Uani 1 1 d . . . . .
H26A H 0.486405 0.163263 0.536956 0.090 Uiso 1 1 calc R U . . .
H26B H 0.578016 0.153301 0.481727 0.090 Uiso 1 1 calc R U . . .
H26C H 0.433005 0.147803 0.468966 0.090 Uiso 1 1 calc R U . . .
C27 C 0.3629(2) 0.25941(16) 0.48795(14) 0.0623(8) Uani 1 1 d . . . . .
H27A H 0.343090 0.253820 0.531399 0.075 Uiso 1 1 calc R U . . .
H27B H 0.303077 0.237850 0.461448 0.075 Uiso 1 1 calc R U . . .
H27C H 0.359930 0.302008 0.477776 0.075 Uiso 1 1 calc R U . . .
C28 C 0.57190(17) 0.41425(8) 0.29122(9) 0.0250(4) Uani 1 1 d . . . . .
C29 C 0.58660(19) 0.39971(9) 0.23110(9) 0.0280(4) Uani 1 1 d . . . . .
H29 H 0.616806 0.362585 0.216908 0.034 Uiso 1 1 calc R U . . .
C30 C 0.51372(17) 0.49103(8) 0.22923(8) 0.0245(4) Uani 1 1 d . . . . .
H30 H 0.484005 0.528807 0.215555 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5015(2) 0.50725(9) 0.34237(9) 0.0295(4) Uani 1 1 d . . . . .
C32 C 0.5955(2) 0.54355(10) 0.36625(10) 0.0417(6) Uani 1 1 d . . . . .
C33 C 0.5766(4) 0.57104(12) 0.42239(13) 0.0641(9) Uani 1 1 d . . . . .
H33 H 0.638512 0.596366 0.439868 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4729(4) 0.56270(14) 0.45263(13) 0.0765(11) Uani 1 1 d . . . . .
H34 H 0.463441 0.581382 0.491594 0.092 Uiso 1 1 calc R U . . .
C35 C 0.3798(3) 0.52752(15) 0.42816(13) 0.0686(10) Uani 1 1 d . . . . .
H35 H 0.306676 0.522925 0.450228 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3909(2) 0.49809(11) 0.37090(11) 0.0427(6) Uani 1 1 d . . . . .
C37 C 0.7113(3) 0.55530(12) 0.33241(13) 0.0527(7) Uani 1 1 d . . . . .
H37 H 0.715618 0.525004 0.298623 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8279(4) 0.5492(2) 0.3729(2) 0.0976(14) Uani 1 1 d . . . . .
H38A H 0.831552 0.509183 0.391066 0.117 Uiso 1 1 calc R U . . .
H38B H 0.827399 0.579067 0.406032 0.117 Uiso 1 1 calc R U . . .
H38C H 0.899606 0.555560 0.347704 0.117 Uiso 1 1 calc R U . . .
C39 C 0.7039(4) 0.61645(17) 0.3020(2) 0.0872(12) Uani 1 1 d . . . . .
H39A H 0.706971 0.647424 0.334046 0.105 Uiso 1 1 calc R U . . .
H39B H 0.626720 0.619816 0.277642 0.105 Uiso 1 1 calc R U . . .
H39C H 0.773123 0.621526 0.274893 0.105 Uiso 1 1 calc R U . . .
C40 C 0.2891(2) 0.46200(14) 0.34119(14) 0.0566(7) Uani 1 1 d . . . . .
H40 H 0.326756 0.431712 0.313701 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2139(3) 0.4288(2) 0.3883(2) 0.0953(14) Uani 1 1 d . . . . .
H41A H 0.159635 0.456916 0.408626 0.114 Uiso 1 1 calc R U . . .
H41B H 0.269269 0.410178 0.419387 0.114 Uiso 1 1 calc R U . . .
H41C H 0.164581 0.397853 0.367217 0.114 Uiso 1 1 calc R U . . .
C42 C 0.2063(3) 0.50236(19) 0.30077(17) 0.0810(11) Uani 1 1 d . . . . .
H42A H 0.256362 0.524481 0.271827 0.097 Uiso 1 1 calc R U . . .
H42B H 0.163433 0.530529 0.327081 0.097 Uiso 1 1 calc R U . . .
H42C H 0.146122 0.477902 0.277535 0.097 Uiso 1 1 calc R U . . .
C43 C 0.5549(2) 0.44439(9) 0.12672(9) 0.0288(4) Uani 1 1 d . . . . .
C44 C 0.6639(2) 0.46096(10) 0.09917(10) 0.0372(5) Uani 1 1 d . . . . .
C45 C 0.6691(3) 0.45175(12) 0.03574(12) 0.0540(7) Uani 1 1 d . . . . .
H45 H 0.741670 0.462124 0.015216 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5719(3) 0.42805(13) 0.00217(12) 0.0618(8) Uani 1 1 d . . . . .
H46 H 0.577835 0.422088 -0.041099 0.074 Uiso 1 1 calc R U . . .
C47 C 0.4664(3) 0.41295(12) 0.03072(11) 0.0550(7) Uani 1 1 d . . . . .
H47 H 0.399333 0.397167 0.006688 0.066 Uiso 1 1 calc R U . . .
C48 C 0.4549(2) 0.42020(10) 0.09434(10) 0.0378(5) Uani 1 1 d . . . . .
C49 C 0.7685(2) 0.48993(12) 0.13537(12) 0.0461(6) Uani 1 1 d . . . . .
H49 H 0.760719 0.478638 0.179780 0.055 Uiso 1 1 calc R U . . .
C50 C 0.8946(3) 0.46992(17) 0.1158(2) 0.0804(10) Uani 1 1 d . . . . .
H50A H 0.957740 0.487672 0.143430 0.096 Uiso 1 1 calc R U . . .
H50B H 0.907222 0.482870 0.073234 0.096 Uiso 1 1 calc R U . . .
H50C H 0.900026 0.426328 0.118138 0.096 Uiso 1 1 calc R U . . .
C51 C 0.7575(3) 0.55731(14) 0.13106(18) 0.0700(9) Uani 1 1 d . . . . .
H51A H 0.676643 0.569690 0.144722 0.084 Uiso 1 1 calc R U . . .
H51B H 0.767184 0.569877 0.088120 0.084 Uiso 1 1 calc R U . . .
H51C H 0.821518 0.575870 0.157547 0.084 Uiso 1 1 calc R U . . .
C52 C 0.3388(2) 0.40295(12) 0.12539(11) 0.0479(6) Uani 1 1 d . . . . .
H52 H 0.359298 0.399014 0.170634 0.057 Uiso 1 1 calc R U . . .
C53 C 0.2893(3) 0.34301(16) 0.10301(18) 0.0746(9) Uani 1 1 d . . . . .
H53A H 0.353722 0.312714 0.107750 0.090 Uiso 1 1 calc R U . . .
H53B H 0.262975 0.346073 0.059334 0.090 Uiso 1 1 calc R U . . .
H53C H 0.219165 0.331607 0.127541 0.090 Uiso 1 1 calc R U . . .
C54 C 0.2441(3) 0.45128(18) 0.1179(2) 0.0855(11) Uani 1 1 d . . . . .
H54A H 0.220896 0.455877 0.073963 0.103 Uiso 1 1 calc R U . . .
H54B H 0.278043 0.488939 0.133907 0.103 Uiso 1 1 calc R U . . .
H54C H 0.171522 0.440553 0.140907 0.103 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C28 2.012(2) . ?
Al1 C1 2.051(2) . ?
Al1 H1 1.54(2) . ?
Al1 H2 1.56(2) . ?
N1 C1 1.352(2) . ?
N1 C2 1.377(3) . ?
N1 C4 1.439(2) . ?
N2 C1 1.353(2) . ?
N2 C3 1.376(3) . ?
N2 C16 1.445(3) . ?
N3 C30 1.331(2) . ?
N3 C28 1.404(2) . ?
N3 C31 1.447(2) . ?
N4 C30 1.326(2) . ?
N4 C29 1.380(2) . ?
N4 C43 1.451(2) . ?
C2 C3 1.334(3) . ?
C2 H2A 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C9 1.395(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.521(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.521(3) . ?
C10 C11 1.505(3) . ?
C10 C12 1.512(4) . ?
C10 H10 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 C15 1.509(4) . ?
C13 C14 1.520(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.520(3) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.517(3) . ?
C22 C23 1.522(4) . ?
C22 C24 1.530(4) . ?
C22 H22 1.0000 . ?
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 C26 1.524(4) . ?
C25 C27 1.525(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.356(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.390(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.384(4) . ?
C32 C37 1.505(4) . ?
C33 C34 1.340(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.500(4) . ?
C37 C39 1.521(4) . ?
C37 C38 1.524(4) . ?
C37 H37 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 1.525(4) . ?
C40 C42 1.530(4) . ?
C40 H40 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 . ?
C43 C48 1.385(3) . ?
C43 C44 1.400(3) . ?
C44 C45 1.391(3) . ?
C44 C49 1.507(4) . ?
C45 C46 1.370(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(3) . ?
C47 H47 0.9500 . ?
C48 C52 1.504(4) . ?
C49 C51 1.518(4) . ?
C49 C50 1.521(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.502(5) . ?
C52 C53 1.521(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C28 Al1 C1 114.24(8) . . ?
C28 Al1 H1 109.1(9) . . ?
C1 Al1 H1 104.9(9) . . ?
C28 Al1 H2 108.3(8) . . ?
C1 Al1 H2 102.5(8) . . ?
H1 Al1 H2 117.9(12) . . ?
C1 N1 C2 111.57(16) . . ?
C1 N1 C4 126.01(16) . . ?
C2 N1 C4 122.39(17) . . ?
C1 N2 C3 111.22(17) . . ?
C1 N2 C16 126.44(17) . . ?
C3 N2 C16 122.34(17) . . ?
C30 N3 C28 111.32(15) . . ?
C30 N3 C31 126.60(16) . . ?
C28 N3 C31 122.01(15) . . ?
C30 N4 C29 108.42(15) . . ?
C30 N4 C43 128.96(16) . . ?
C29 N4 C43 122.61(16) . . ?
N1 C1 N2 103.72(16) . . ?
N1 C1 Al1 136.32(14) . . ?
N2 C1 Al1 119.77(14) . . ?
C3 C2 N1 106.43(19) . . ?
C3 C2 H2A 126.8 . . ?
N1 C2 H2A 126.8 . . ?
C2 C3 N2 107.05(19) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 C9 123.81(18) . . ?
C5 C4 N1 117.76(17) . . ?
C9 C4 N1 118.38(18) . . ?
C6 C5 C4 116.76(19) . . ?
C6 C5 C10 121.75(19) . . ?
C4 C5 C10 121.42(18) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 116.65(19) . . ?
C8 C9 C13 120.30(19) . . ?
C4 C9 C13 123.04(19) . . ?
C11 C10 C12 112.1(2) . . ?
C11 C10 C5 113.2(2) . . ?
C12 C10 C5 110.3(2) . . ?
C11 C10 H10 106.9 . . ?
C12 C10 H10 106.9 . . ?
C5 C10 H10 106.9 . . ?
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 . . ?
C15 C13 C14 110.1(2) . . ?
C15 C13 C9 111.6(2) . . ?
C14 C13 C9 112.5(2) . . ?
C15 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C9 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.84(19) . . ?
C17 C16 N2 118.04(19) . . ?
C21 C16 N2 118.0(2) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C22 120.7(2) . . ?
C16 C17 C22 122.43(19) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 116.2(2) . . ?
C20 C21 C25 121.3(2) . . ?
C16 C21 C25 122.5(2) . . ?
C17 C22 C23 111.5(2) . . ?
C17 C22 C24 112.0(2) . . ?
C23 C22 C24 110.4(2) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
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 . . ?
C21 C25 C26 111.1(2) . . ?
C21 C25 C27 112.4(2) . . ?
C26 C25 C27 110.4(2) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N3 103.06(16) . . ?
C29 C28 Al1 137.44(15) . . ?
N3 C28 Al1 119.50(13) . . ?
C28 C29 N4 109.81(17) . . ?
C28 C29 H29 125.1 . . ?
N4 C29 H29 125.1 . . ?
N4 C30 N3 107.39(16) . . ?
N4 C30 H30 126.3 . . ?
N3 C30 H30 126.3 . . ?
C36 C31 C32 124.1(2) . . ?
C36 C31 N3 117.99(19) . . ?
C32 C31 N3 117.67(19) . . ?
C33 C32 C31 117.1(3) . . ?
C33 C32 C37 120.2(3) . . ?
C31 C32 C37 122.7(2) . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 115.1(3) . . ?
C31 C36 C40 122.0(2) . . ?
C35 C36 C40 122.9(3) . . ?
C32 C37 C39 109.6(3) . . ?
C32 C37 C38 113.7(3) . . ?
C39 C37 C38 111.0(3) . . ?
C32 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
C38 C37 H37 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 112.6(3) . . ?
C36 C40 C42 109.8(3) . . ?
C41 C40 C42 110.5(2) . . ?
C36 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 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 . . ?
C48 C43 C44 123.65(19) . . ?
C48 C43 N4 118.03(18) . . ?
C44 C43 N4 118.00(19) . . ?
C45 C44 C43 116.5(2) . . ?
C45 C44 C49 121.3(2) . . ?
C43 C44 C49 122.1(2) . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 121.5(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 116.6(2) . . ?
C43 C48 C52 122.30(19) . . ?
C47 C48 C52 121.1(2) . . ?
C44 C49 C51 109.9(2) . . ?
C44 C49 C50 113.8(3) . . ?
C51 C49 C50 110.3(2) . . ?
C44 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C48 110.7(2) . . ?
C54 C52 C53 111.6(3) . . ?
C48 C52 C53 112.3(2) . . ?
C54 C52 H52 107.3 . . ?
C48 C52 H52 107.3 . . ?
C53 C52 H52 107.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.9(2) . . . . ?
C4 N1 C1 N2 177.30(18) . . . . ?
C2 N1 C1 Al1 173.79(17) . . . . ?
C4 N1 C1 Al1 -8.0(3) . . . . ?
C3 N2 C1 N1 0.9(2) . . . . ?
C16 N2 C1 N1 -178.76(19) . . . . ?
C3 N2 C1 Al1 -174.89(15) . . . . ?
C16 N2 C1 Al1 5.5(3) . . . . ?
C1 N1 C2 C3 0.6(3) . . . . ?
C4 N1 C2 C3 -177.7(2) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
C1 N2 C3 C2 -0.5(3) . . . . ?
C16 N2 C3 C2 179.1(2) . . . . ?
C1 N1 C4 C5 101.5(2) . . . . ?
C2 N1 C4 C5 -80.5(2) . . . . ?
C1 N1 C4 C9 -81.2(3) . . . . ?
C2 N1 C4 C9 96.9(2) . . . . ?
C9 C4 C5 C6 1.3(3) . . . . ?
N1 C4 C5 C6 178.50(18) . . . . ?
C9 C4 C5 C10 178.2(2) . . . . ?
N1 C4 C5 C10 -4.5(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C10 C5 C6 C7 -177.2(2) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C7 C8 C9 C13 179.4(2) . . . . ?
C5 C4 C9 C8 -1.3(3) . . . . ?
N1 C4 C9 C8 -178.54(18) . . . . ?
C5 C4 C9 C13 179.7(2) . . . . ?
N1 C4 C9 C13 2.4(3) . . . . ?
C6 C5 C10 C11 -38.3(3) . . . . ?
C4 C5 C10 C11 144.8(2) . . . . ?
C6 C5 C10 C12 88.2(3) . . . . ?
C4 C5 C10 C12 -88.6(3) . . . . ?
C8 C9 C13 C15 -66.5(3) . . . . ?
C4 C9 C13 C15 112.4(3) . . . . ?
C8 C9 C13 C14 57.8(3) . . . . ?
C4 C9 C13 C14 -123.2(2) . . . . ?
C1 N2 C16 C17 -96.9(2) . . . . ?
C3 N2 C16 C17 83.5(3) . . . . ?
C1 N2 C16 C21 86.8(3) . . . . ?
C3 N2 C16 C21 -92.8(3) . . . . ?
C21 C16 C17 C18 2.9(3) . . . . ?
N2 C16 C17 C18 -173.21(19) . . . . ?
C21 C16 C17 C22 -176.7(2) . . . . ?
N2 C16 C17 C22 7.2(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C22 C17 C18 C19 178.6(2) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C21 2.3(4) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C19 C20 C21 C25 179.0(2) . . . . ?
C17 C16 C21 C20 -2.2(3) . . . . ?
N2 C16 C21 C20 173.89(19) . . . . ?
C17 C16 C21 C25 178.3(2) . . . . ?
N2 C16 C21 C25 -5.6(3) . . . . ?
C18 C17 C22 C23 76.4(3) . . . . ?
C16 C17 C22 C23 -104.0(3) . . . . ?
C18 C17 C22 C24 -47.8(3) . . . . ?
C16 C17 C22 C24 131.7(2) . . . . ?
C20 C21 C25 C26 -79.4(3) . . . . ?
C16 C21 C25 C26 100.1(3) . . . . ?
C20 C21 C25 C27 44.9(3) . . . . ?
C16 C21 C25 C27 -135.7(2) . . . . ?
C30 N3 C28 C29 0.1(2) . . . . ?
C31 N3 C28 C29 -176.94(18) . . . . ?
C30 N3 C28 Al1 179.68(13) . . . . ?
C31 N3 C28 Al1 2.7(2) . . . . ?
N3 C28 C29 N4 0.1(2) . . . . ?
Al1 C28 C29 N4 -179.41(16) . . . . ?
C30 N4 C29 C28 -0.2(2) . . . . ?
C43 N4 C29 C28 -179.16(18) . . . . ?
C29 N4 C30 N3 0.3(2) . . . . ?
C43 N4 C30 N3 179.10(18) . . . . ?
C28 N3 C30 N4 -0.2(2) . . . . ?
C31 N3 C30 N4 176.62(18) . . . . ?
C30 N3 C31 C36 100.7(2) . . . . ?
C28 N3 C31 C36 -82.8(2) . . . . ?
C30 N3 C31 C32 -85.1(2) . . . . ?
C28 N3 C31 C32 91.4(2) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
N3 C31 C32 C33 -172.7(2) . . . . ?
C36 C31 C32 C37 -176.4(2) . . . . ?
N3 C31 C32 C37 9.7(3) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C37 C32 C33 C34 178.1(3) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C32 C31 C36 C35 -1.5(3) . . . . ?
N3 C31 C36 C35 172.3(2) . . . . ?
C32 C31 C36 C40 175.6(2) . . . . ?
N3 C31 C36 C40 -10.5(3) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C34 C35 C36 C40 -176.7(3) . . . . ?
C33 C32 C37 C39 -75.9(3) . . . . ?
C31 C32 C37 C39 101.5(3) . . . . ?
C33 C32 C37 C38 49.0(4) . . . . ?
C31 C32 C37 C38 -133.6(3) . . . . ?
C31 C36 C40 C41 147.6(3) . . . . ?
C35 C36 C40 C41 -35.4(4) . . . . ?
C31 C36 C40 C42 -88.8(3) . . . . ?
C35 C36 C40 C42 88.1(3) . . . . ?
C30 N4 C43 C48 -93.1(3) . . . . ?
C29 N4 C43 C48 85.6(2) . . . . ?
C30 N4 C43 C44 93.2(3) . . . . ?
C29 N4 C43 C44 -88.1(2) . . . . ?
C48 C43 C44 C45 -0.3(3) . . . . ?
N4 C43 C44 C45 173.1(2) . . . . ?
C48 C43 C44 C49 176.9(2) . . . . ?
N4 C43 C44 C49 -9.7(3) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C49 C44 C45 C46 -176.8(3) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
C44 C43 C48 C47 -0.5(3) . . . . ?
N4 C43 C48 C47 -173.8(2) . . . . ?
C44 C43 C48 C52 -179.9(2) . . . . ?
N4 C43 C48 C52 6.8(3) . . . . ?
C46 C47 C48 C43 1.1(4) . . . . ?
C46 C47 C48 C52 -179.5(3) . . . . ?
C45 C44 C49 C51 84.0(3) . . . . ?
C43 C44 C49 C51 -93.1(3) . . . . ?
C45 C44 C49 C50 -40.2(3) . . . . ?
C43 C44 C49 C50 142.7(3) . . . . ?
C43 C48 C52 C54 98.0(3) . . . . ?
C47 C48 C52 C54 -81.4(3) . . . . ?
C43 C48 C52 C53 -136.6(3) . . . . ?
C47 C48 C52 C53 44.0(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_cmpd_11
_database_code_depnum_ccdc_archive 'CCDC 1840599'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H84.25 Al I2.75 N4'
_chemical_formula_moiety         'C54 H72.25 Al I1.75 N4, 2(C6 H6), I'
_chemical_formula_weight         1309.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6622(2)
_cell_length_b                   25.1991(5)
_cell_length_c                   24.3924(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.201(2)
_cell_angle_gamma                90.0000
_cell_volume                     6543.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30154
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      28.43
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2668.00
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.934

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            84520
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_theta_max         29.062
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15088
_reflns_number_gt                11781
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1658
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         15084
_refine_ls_number_parameters     707
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0914P)²+14.6331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.39
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Al Al 0.0645 0.0514
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.42393(3) 0.45417(2) 0.34192(2) 0.05484(12) Uani 1 1 d . . . . .
I2 I 0.77185(5) 0.51572(2) 0.39877(2) 0.05512(14) Uani 0.75 1 d . . P A 1
I3 I 0.80937(4) 0.15422(2) 0.39868(2) 0.05169(12) Uani 1 1 d . . . . .
Al1 Al 0.66178(11) 0.45291(4) 0.33318(5) 0.0287(2) Uani 1 1 d D . . . .
H1 H 0.730(2) 0.4916(7) 0.3736(6) 0.034 Uiso 0.25 1 d D U P B 2
N1 N 0.6934(3) 0.33059(13) 0.31907(15) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.7405(4) 0.35583(14) 0.40098(15) 0.0382(8) Uani 1 1 d . . . . .
N3 N 0.7007(3) 0.52841(12) 0.23580(13) 0.0265(6) Uani 1 1 d . . . . .
N4 N 0.6440(3) 0.48177(12) 0.16445(12) 0.0249(6) Uani 1 1 d . . . . .
C1 C 0.7075(4) 0.37474(16) 0.35046(17) 0.0308(8) Uani 1 1 d . . . . .
C2 C 0.7159(5) 0.28516(17) 0.3498(2) 0.0430(10) Uani 1 1 d . . . . .
H2 H 0.711425 0.249596 0.336884 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7448(5) 0.30083(18) 0.4004(2) 0.0466(11) Uani 1 1 d . . . . .
H3 H 0.764878 0.278498 0.431014 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6691(4) 0.32762(15) 0.26025(18) 0.0320(8) Uani 1 1 d . . . . .
C5 C 0.7705(4) 0.33145(16) 0.2274(2) 0.0378(10) Uani 1 1 d . . . . .
C6 C 0.7453(5) 0.32648(19) 0.1706(2) 0.0479(11) Uani 1 1 d . . . . .
H6 H 0.812609 0.328605 0.146781 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6253(6) 0.3186(2) 0.1487(2) 0.0533(13) Uani 1 1 d . . . . .
H7 H 0.610467 0.316383 0.110046 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5262(5) 0.31384(19) 0.1822(2) 0.0478(11) Uani 1 1 d . . . . .
H8 H 0.443721 0.308303 0.166470 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5462(4) 0.31712(17) 0.2391(2) 0.0383(9) Uani 1 1 d . . . . .
C10 C 0.9045(4) 0.3388(2) 0.2513(2) 0.0492(12) Uani 1 1 d . . . . .
H10 H 0.898985 0.351168 0.290090 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9704(6) 0.2856(3) 0.2534(4) 0.098(3) Uani 1 1 d . . . . .
H11A H 0.988057 0.274547 0.216081 0.117 Uiso 1 1 calc R U . . .
H11B H 0.916335 0.259138 0.269748 0.117 Uiso 1 1 calc R U . . .
H11C H 1.049420 0.288555 0.275697 0.117 Uiso 1 1 calc R U . . .
C12 C 0.9768(5) 0.3801(2) 0.2217(3) 0.0677(17) Uani 1 1 d . . . . .
H12A H 0.988954 0.368126 0.184175 0.081 Uiso 1 1 calc R U . . .
H12B H 1.058799 0.385611 0.241097 0.081 Uiso 1 1 calc R U . . .
H12C H 0.929782 0.413555 0.220611 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4384(5) 0.3081(2) 0.2763(2) 0.0524(12) Uani 1 1 d . . . . .
H13 H 0.463109 0.322888 0.313423 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4179(8) 0.2476(3) 0.2821(3) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.493370 0.231452 0.299733 0.108 Uiso 1 1 calc R U . . .
H14B H 0.401160 0.231970 0.245669 0.108 Uiso 1 1 calc R U . . .
H14C H 0.346095 0.241180 0.304627 0.108 Uiso 1 1 calc R U . . .
C15 C 0.3174(6) 0.3353(3) 0.2552(3) 0.078(2) Uani 1 1 d . . . . .
H15A H 0.282935 0.316752 0.222429 0.094 Uiso 1 1 calc R U . . .
H15B H 0.335323 0.372272 0.245887 0.094 Uiso 1 1 calc R U . . .
H15C H 0.256270 0.334377 0.283725 0.094 Uiso 1 1 calc R U . . .
C16 C 0.7788(5) 0.3854(2) 0.4498(2) 0.0492(12) Uani 1 1 d . . . . .
C17 C 0.9077(6) 0.3952(3) 0.4578(3) 0.0685(18) Uani 1 1 d . . . . .
C18 C 0.9444(10) 0.4224(4) 0.5050(4) 0.108(3) Uani 1 1 d D . . . .
H18 H 1.030819 0.430724 0.511839 0.129 Uiso 1 1 calc R U . . .
C19 C 0.8611(11) 0.4378(4) 0.5421(3) 0.120(4) Uani 1 1 d D . . . .
H19 H 0.890084 0.456286 0.574274 0.144 Uiso 1 1 calc R U . . .
C20 C 0.7335(10) 0.4267(3) 0.5334(3) 0.094(3) Uani 1 1 d D . . . .
H20 H 0.676142 0.437967 0.559458 0.113 Uiso 1 1 calc R U . . .
C21 C 0.6893(7) 0.3990(2) 0.4864(2) 0.0584(15) Uani 1 1 d . . . . .
C22 C 1.0035(6) 0.3760(3) 0.4175(3) 0.085(2) Uani 1 1 d D . . . .
H22A H 0.952620 0.360380 0.385750 0.101 Uiso 0.49(8) 1 calc R U P C 1
H22B H 0.965714 0.355576 0.385469 0.101 Uiso 0.51(8) 1 calc R U P C 2
C23 C 1.081(2) 0.3295(10) 0.4427(15) 0.090(10) Uani 0.49(8) 1 d D . P C 1
H23A H 1.125739 0.341268 0.476790 0.108 Uiso 0.49(8) 1 calc R U P C 1
H23B H 1.142207 0.317689 0.416699 0.108 Uiso 0.49(8) 1 calc R U P C 1
H23C H 1.025020 0.300057 0.450675 0.108 Uiso 0.49(8) 1 calc R U P C 1
C24A C 1.094(3) 0.4153(13) 0.392(2) 0.113(11) Uani 0.49(8) 1 d D . P C 1
H24D H 1.047155 0.447189 0.380216 0.135 Uiso 0.49(8) 1 calc R U P C 1
H24E H 1.130796 0.398790 0.360534 0.135 Uiso 0.49(8) 1 calc R U P C 1
H24F H 1.160231 0.424986 0.419621 0.135 Uiso 0.49(8) 1 calc R U P C 1
C23A C 1.118(6) 0.349(4) 0.447(2) 0.22(3) Uani 0.51(8) 1 d D . P C 2
H23D H 1.162318 0.327605 0.420109 0.263 Uiso 0.51(8) 1 calc R U P C 2
H23E H 1.090186 0.325659 0.475875 0.263 Uiso 0.51(8) 1 calc R U P C 2
H23F H 1.175247 0.375889 0.462668 0.263 Uiso 0.51(8) 1 calc R U P C 2
C24 C 1.068(4) 0.4278(14) 0.402(3) 0.16(2) Uani 0.51(8) 1 d D . P C 2
H24A H 1.007105 0.450828 0.381831 0.195 Uiso 0.51(8) 1 calc R U P C 2
H24B H 1.137240 0.419730 0.378177 0.195 Uiso 0.51(8) 1 calc R U P C 2
H24C H 1.101268 0.445835 0.435011 0.195 Uiso 0.51(8) 1 calc R U P C 2
C25 C 0.5543(6) 0.3833(2) 0.4781(2) 0.0623(15) Uani 1 1 d . . . . .
H25 H 0.537126 0.375237 0.438248 0.075 Uiso 1 1 calc R U . . .
C26 C 0.5308(8) 0.3327(3) 0.5106(4) 0.086(2) Uani 1 1 d . . . . .
H26A H 0.525605 0.341491 0.549587 0.104 Uiso 1 1 calc R U . . .
H26B H 0.599978 0.307693 0.506328 0.104 Uiso 1 1 calc R U . . .
H26C H 0.451676 0.316413 0.496869 0.104 Uiso 1 1 calc R U . . .
C27 C 0.4600(10) 0.4254(4) 0.4946(3) 0.103(3) Uani 1 1 d . . . . .
H27A H 0.471218 0.457738 0.473043 0.124 Uiso 1 1 calc R U . . .
H27B H 0.473945 0.433505 0.533742 0.124 Uiso 1 1 calc R U . . .
H27C H 0.374326 0.411990 0.487491 0.124 Uiso 1 1 calc R U . . .
C28 C 0.6787(3) 0.47653(14) 0.25599(16) 0.0261(7) Uani 1 1 d . . . . .
C29 C 0.6428(3) 0.44921(14) 0.20974(16) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.620048 0.412757 0.208772 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6785(4) 0.53025(15) 0.18179(16) 0.0285(8) Uani 1 1 d . . . . .
H30 H 0.685901 0.560745 0.159290 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7434(4) 0.57517(15) 0.26639(18) 0.0364(9) Uani 1 1 d . . . . .
C32 C 0.8717(5) 0.5844(2) 0.2716(2) 0.0481(11) Uani 1 1 d . . . . .
C33 C 0.9089(7) 0.6313(2) 0.2983(3) 0.0747(19) Uani 1 1 d . . . . .
H33 H 0.995768 0.639765 0.302251 0.090 Uiso 1 1 calc R U . . .
C34 C 0.8239(9) 0.6652(3) 0.3187(4) 0.091(3) Uani 1 1 d . . . . .
H34 H 0.852446 0.696565 0.337103 0.110 Uiso 1 1 calc R U . . .
C35 C 0.6970(7) 0.6547(2) 0.3132(3) 0.0729(18) Uani 1 1 d . . . . .
H35 H 0.639250 0.678940 0.327824 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6522(5) 0.60898(19) 0.2865(2) 0.0475(11) Uani 1 1 d . . . . .
C37 C 0.9666(5) 0.5490(2) 0.2463(3) 0.0550(13) Uani 1 1 d . . . . .
H37 H 0.922941 0.515017 0.235877 0.066 Uiso 1 1 calc R U . . .
C38 C 1.0780(7) 0.5349(4) 0.2855(3) 0.087(2) Uani 1 1 d . . . . .
H38A H 1.047392 0.520858 0.319717 0.105 Uiso 1 1 calc R U . . .
H38B H 1.128406 0.566809 0.293396 0.105 Uiso 1 1 calc R U . . .
H38C H 1.129804 0.508080 0.268470 0.105 Uiso 1 1 calc R U . . .
C39 C 1.0125(7) 0.5734(4) 0.1938(3) 0.089(2) Uani 1 1 d . . . . .
H39A H 1.045599 0.609000 0.201723 0.107 Uiso 1 1 calc R U . . .
H39B H 0.942431 0.575652 0.166186 0.107 Uiso 1 1 calc R U . . .
H39C H 1.079032 0.551103 0.179866 0.107 Uiso 1 1 calc R U . . .
C40 C 0.5124(5) 0.5982(2) 0.2791(2) 0.0489(12) Uani 1 1 d . . . . .
H40 H 0.501233 0.560771 0.265917 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4472(7) 0.6034(3) 0.3331(3) 0.0720(18) Uani 1 1 d . . . . .
H41A H 0.361706 0.589174 0.328454 0.086 Uiso 1 1 calc R U . . .
H41B H 0.443541 0.640928 0.343499 0.086 Uiso 1 1 calc R U . . .
H41C H 0.494461 0.583535 0.361921 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4510(7) 0.6345(3) 0.2358(3) 0.0717(17) Uani 1 1 d . . . . .
H42A H 0.493721 0.630770 0.201433 0.086 Uiso 1 1 calc R U . . .
H42B H 0.457371 0.671383 0.248425 0.086 Uiso 1 1 calc R U . . .
H42C H 0.362319 0.624879 0.229508 0.086 Uiso 1 1 calc R U . . .
C43 C 0.6059(4) 0.46545(16) 0.10908(16) 0.0297(8) Uani 1 1 d . . . . .
C44 C 0.6959(4) 0.45482(18) 0.07178(18) 0.0383(9) Uani 1 1 d . . . . .
C45 C 0.6559(5) 0.4344(2) 0.0212(2) 0.0513(12) Uani 1 1 d . . . . .
H45 H 0.715623 0.426081 -0.004950 0.062 Uiso 1 1 calc R U . . .
C46 C 0.5304(6) 0.4262(2) 0.0085(2) 0.0543(13) Uani 1 1 d . . . . .
H46 H 0.504034 0.412299 -0.026463 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4426(5) 0.4378(2) 0.0457(2) 0.0476(11) Uani 1 1 d . . . . .
H47 H 0.356264 0.432172 0.035685 0.057 Uiso 1 1 calc R U . . .
C48 C 0.4764(4) 0.45744(17) 0.09755(18) 0.0356(9) Uani 1 1 d . . . . .
C49 C 0.8366(4) 0.4650(2) 0.0846(2) 0.0485(12) Uani 1 1 d . . . . .
H49 H 0.850882 0.469273 0.125208 0.058 Uiso 1 1 calc R U . . .
C50 C 0.9178(5) 0.4188(3) 0.0664(3) 0.0632(15) Uani 1 1 d . . . . .
H50A H 1.004938 0.424347 0.080091 0.076 Uiso 1 1 calc R U . . .
H50B H 0.914022 0.417018 0.026174 0.076 Uiso 1 1 calc R U . . .
H50C H 0.886302 0.385534 0.081176 0.076 Uiso 1 1 calc R U . . .
C51 C 0.8743(6) 0.5166(2) 0.0573(3) 0.0647(16) Uani 1 1 d . . . . .
H51A H 0.855695 0.514159 0.017630 0.078 Uiso 1 1 calc R U . . .
H51B H 0.964484 0.522680 0.064700 0.078 Uiso 1 1 calc R U . . .
H51C H 0.827042 0.546162 0.072202 0.078 Uiso 1 1 calc R U . . .
C52 C 0.3802(4) 0.4726(2) 0.1385(2) 0.0435(11) Uani 1 1 d . . . . .
H52 H 0.420115 0.467886 0.176318 0.052 Uiso 1 1 calc R U . . .
C53 C 0.2635(6) 0.4377(3) 0.1336(3) 0.082(2) Uani 1 1 d . . . . .
H53A H 0.209551 0.449148 0.101946 0.098 Uiso 1 1 calc R U . . .
H53B H 0.217460 0.440714 0.167074 0.098 Uiso 1 1 calc R U . . .
H53C H 0.288545 0.400639 0.128461 0.098 Uiso 1 1 calc R U . . .
C54 C 0.3440(7) 0.5294(3) 0.1319(3) 0.080(2) Uani 1 1 d . . . . .
H54A H 0.294174 0.533998 0.097249 0.096 Uiso 1 1 calc R U . . .
H54B H 0.419848 0.551286 0.131576 0.096 Uiso 1 1 calc R U . . .
H54C H 0.294051 0.540179 0.162543 0.096 Uiso 1 1 calc R U . . .
C61 C 0.8569(8) 0.2371(4) 0.5431(3) 0.088(2) Uani 1 1 d . . . . .
H61 H 0.907701 0.228920 0.513491 0.106 Uiso 1 1 calc R U . . .
C62 C 0.7675(9) 0.2033(3) 0.5565(3) 0.082(2) Uani 1 1 d . . . . .
H62 H 0.754658 0.171544 0.536040 0.099 Uiso 1 1 calc R U . . .
C63 C 0.6946(7) 0.2138(3) 0.5990(3) 0.081(2) Uani 1 1 d . . . . .
H63 H 0.630985 0.189506 0.608070 0.097 Uiso 1 1 calc R U . . .
C64 C 0.7129(7) 0.2602(3) 0.6292(3) 0.0752(19) Uani 1 1 d . . . . .
H64 H 0.662918 0.267309 0.659347 0.090 Uiso 1 1 calc R U . . .
C65 C 0.8003(8) 0.2944(3) 0.6157(3) 0.077(2) Uani 1 1 d . . . . .
H65 H 0.811268 0.326365 0.636019 0.092 Uiso 1 1 calc R U . . .
C66 C 0.8767(8) 0.2842(4) 0.5721(4) 0.090(2) Uani 1 1 d . . . . .
H66 H 0.939835 0.308640 0.562601 0.108 Uiso 1 1 calc R U . . .
C71 C 0.8433(14) 0.2893(4) 0.0038(5) 0.152(6) Uani 1 1 d D . . . .
H71 H 0.862121 0.273115 0.038456 0.182 Uiso 1 1 calc R U . . .
C72 C 0.9379(10) 0.3067(4) -0.0272(4) 0.110(3) Uani 1 1 d D . . . .
H72 H 1.022831 0.302616 -0.013982 0.132 Uiso 1 1 calc R U . . .
C73 C 0.9114(9) 0.3297(3) -0.0767(4) 0.098(3) Uani 1 1 d D . . . .
H73 H 0.977995 0.341367 -0.098086 0.118 Uiso 1 1 calc R U . . .
C74 C 0.7913(11) 0.3363(4) -0.0960(4) 0.116(4) Uani 1 1 d D . . . .
H74 H 0.773873 0.354221 -0.129865 0.140 Uiso 1 1 calc R U . . .
C75 C 0.6951(11) 0.3175(5) -0.0673(7) 0.156(7) Uani 1 1 d D . . . .
H75 H 0.611398 0.319369 -0.082634 0.187 Uiso 1 1 calc R U . . .
C76 C 0.7189(13) 0.2956(5) -0.0158(6) 0.161(8) Uani 1 1 d D . . . .
H76 H 0.651769 0.285044 0.005804 0.193 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.5570(13) . ?
I2 Al1 2.4964(13) . ?
Al1 C28 1.992(4) . ?
Al1 C1 2.067(4) . ?
Al1 H1 1.539(10) . ?
N1 C1 1.354(5) . ?
N1 C2 1.382(5) . ?
N1 C4 1.446(6) . ?
N2 C1 1.349(5) . ?
N2 C3 1.387(6) . ?
N2 C16 1.444(6) . ?
N3 C30 1.326(5) . ?
N3 C28 1.421(5) . ?
N3 C31 1.454(5) . ?
N4 C30 1.338(5) . ?
N4 C29 1.377(5) . ?
N4 C43 1.448(5) . ?
C2 C3 1.317(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 C9 1.407(6) . ?
C5 C6 1.401(7) . ?
C5 C10 1.524(7) . ?
C6 C7 1.373(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9500 . ?
C9 C13 1.520(7) . ?
C10 C12 1.504(8) . ?
C10 C11 1.514(8) . ?
C10 H10 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 C15 1.524(8) . ?
C13 C14 1.548(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.386(8) . ?
C16 C17 1.400(8) . ?
C17 C18 1.379(10) . ?
C17 C22 1.535(11) . ?
C18 C19 1.360(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(8) . ?
C20 H20 0.9500 . ?
C21 C25 1.496(9) . ?
C22 C24A 1.533(17) . ?
C22 C24 1.535(17) . ?
C22 C23A 1.541(19) . ?
C22 C23 1.542(15) . ?
C22 H22A 1.0000 . ?
C22 H22B 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(9) . ?
C25 C27 1.532(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.358(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(7) . ?
C31 C36 1.402(7) . ?
C32 C33 1.396(7) . ?
C32 C37 1.508(8) . ?
C33 C34 1.360(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.517(8) . ?
C37 C38 1.523(8) . ?
C37 C39 1.526(9) . ?
C37 H37 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 1.519(8) . ?
C40 C41 1.530(7) . ?
C40 H40 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 . ?
C43 C44 1.384(6) . ?
C43 C48 1.408(6) . ?
C44 C45 1.382(7) . ?
C44 C49 1.538(7) . ?
C45 C46 1.372(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C47 H47 0.9500 . ?
C48 C52 1.521(7) . ?
C49 C51 1.524(8) . ?
C49 C50 1.531(8) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.488(8) . ?
C52 C53 1.523(8) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.331(12) . ?
C61 C66 1.392(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.355(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.324(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.399(12) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.367(9) . ?
C71 C76 1.393(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.356(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.349(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.360(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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
C28 Al1 C1 116.40(16) . . ?
C28 Al1 I2 110.62(12) . . ?
C1 Al1 I2 112.11(12) . . ?
C28 Al1 I1 102.57(12) . . ?
C1 Al1 I1 102.62(11) . . ?
I2 Al1 I1 111.81(5) . . ?
C28 Al1 H1 110.7(6) . . ?
C1 Al1 H1 112.1(8) . . ?
I1 Al1 H1 111.8(9) . . ?
C1 N1 C2 111.3(4) . . ?
C1 N1 C4 127.7(3) . . ?
C2 N1 C4 120.7(3) . . ?
C1 N2 C3 110.5(4) . . ?
C1 N2 C16 128.2(4) . . ?
C3 N2 C16 121.1(4) . . ?
C30 N3 C28 110.6(3) . . ?
C30 N3 C31 121.0(3) . . ?
C28 N3 C31 128.4(3) . . ?
C30 N4 C29 107.8(3) . . ?
C30 N4 C43 127.7(3) . . ?
C29 N4 C43 124.4(3) . . ?
N2 C1 N1 104.0(3) . . ?
N2 C1 Al1 124.7(3) . . ?
N1 C1 Al1 130.6(3) . . ?
C3 C2 N1 106.5(4) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.7(4) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C5 C4 C9 122.9(4) . . ?
C5 C4 N1 117.9(4) . . ?
C9 C4 N1 119.0(4) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C10 122.1(4) . . ?
C6 C5 C10 120.9(4) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 117.6(4) . . ?
C8 C9 C13 120.4(4) . . ?
C4 C9 C13 122.0(4) . . ?
C12 C10 C11 112.3(5) . . ?
C12 C10 C5 113.2(5) . . ?
C11 C10 C5 109.2(5) . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C5 C10 H10 107.3 . . ?
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 . . ?
C9 C13 C15 112.7(5) . . ?
C9 C13 C14 108.4(5) . . ?
C15 C13 C14 110.6(5) . . ?
C9 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.9(5) . . ?
C21 C16 N2 119.1(5) . . ?
C17 C16 N2 115.8(5) . . ?
C18 C17 C16 115.8(8) . . ?
C18 C17 C22 121.6(7) . . ?
C16 C17 C22 122.6(6) . . ?
C19 C18 C17 122.1(8) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.7(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 116.0(7) . . ?
C16 C21 C25 122.6(5) . . ?
C20 C21 C25 121.4(6) . . ?
C24A C22 C17 120.5(18) . . ?
C17 C22 C24 102(2) . . ?
C17 C22 C23A 113(2) . . ?
C24 C22 C23A 98(4) . . ?
C24A C22 C23 108.5(19) . . ?
C17 C22 C23 110.2(14) . . ?
C24A C22 H22A 105.5 . . ?
C17 C22 H22A 105.5 . . ?
C23 C22 H22A 105.5 . . ?
C17 C22 H22B 114.1 . . ?
C24 C22 H22B 114.1 . . ?
C23A C22 H22B 114.1 . . ?
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 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 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 . . ?
C21 C25 C26 109.5(5) . . ?
C21 C25 C27 115.0(6) . . ?
C26 C25 C27 108.2(6) . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N3 102.9(3) . . ?
C29 C28 Al1 126.7(3) . . ?
N3 C28 Al1 128.9(3) . . ?
C28 C29 N4 110.5(3) . . ?
C28 C29 H29 124.8 . . ?
N4 C29 H29 124.8 . . ?
N3 C30 N4 108.2(3) . . ?
N3 C30 H30 125.9 . . ?
N4 C30 H30 125.9 . . ?
C32 C31 C36 124.4(4) . . ?
C32 C31 N3 117.5(4) . . ?
C36 C31 N3 118.0(4) . . ?
C31 C32 C33 116.0(5) . . ?
C31 C32 C37 123.0(4) . . ?
C33 C32 C37 120.8(5) . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 121.0(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 116.1(5) . . ?
C35 C36 C40 120.9(5) . . ?
C31 C36 C40 123.0(4) . . ?
C32 C37 C38 113.5(6) . . ?
C32 C37 C39 111.0(5) . . ?
C38 C37 C39 110.1(5) . . ?
C32 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
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 110.9(5) . . ?
C36 C40 C41 111.9(5) . . ?
C42 C40 C41 110.3(5) . . ?
C36 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
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 . . ?
C44 C43 C48 123.3(4) . . ?
C44 C43 N4 120.0(4) . . ?
C48 C43 N4 116.6(3) . . ?
C45 C44 C43 117.9(4) . . ?
C45 C44 C49 119.5(4) . . ?
C43 C44 C49 122.6(4) . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 121.8(5) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C43 115.8(4) . . ?
C47 C48 C52 122.6(4) . . ?
C43 C48 C52 121.5(4) . . ?
C51 C49 C50 110.8(4) . . ?
C51 C49 C44 109.4(5) . . ?
C50 C49 C44 112.0(5) . . ?
C51 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C44 C49 H49 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C48 110.5(4) . . ?
C54 C52 C53 109.9(5) . . ?
C48 C52 C53 112.4(5) . . ?
C54 C52 H52 108.0 . . ?
C48 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 C66 120.7(8) . . ?
C62 C61 H61 119.6 . . ?
C66 C61 H61 119.6 . . ?
C61 C62 C63 120.8(8) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C64 120.0(8) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.7(7) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 121.2(7) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 117.6(8) . . ?
C61 C66 H66 121.2 . . ?
C65 C66 H66 121.2 . . ?
C72 C71 C76 119.4(11) . . ?
C72 C71 H71 120.3 . . ?
C76 C71 H71 120.3 . . ?
C73 C72 C71 120.5(9) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.6(9) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 120.4(10) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 120.2(12) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 118.7(12) . . ?
C75 C76 H76 120.7 . . ?
C71 C76 H76 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.8(5) . . . . ?
C16 N2 C1 N1 173.7(5) . . . . ?
C3 N2 C1 Al1 170.0(3) . . . . ?
C16 N2 C1 Al1 -15.5(7) . . . . ?
C2 N1 C1 N2 0.7(5) . . . . ?
C4 N1 C1 N2 -174.1(4) . . . . ?
C2 N1 C1 Al1 -169.3(3) . . . . ?
C4 N1 C1 Al1 15.9(6) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C4 N1 C2 C3 174.9(4) . . . . ?
N1 C2 C3 N2 -0.2(6) . . . . ?
C1 N2 C3 C2 0.6(6) . . . . ?
C16 N2 C3 C2 -174.4(5) . . . . ?
C1 N1 C4 C5 83.2(5) . . . . ?
C2 N1 C4 C5 -91.1(5) . . . . ?
C1 N1 C4 C9 -101.4(5) . . . . ?
C2 N1 C4 C9 84.3(5) . . . . ?
C9 C4 C5 C6 2.5(6) . . . . ?
N1 C4 C5 C6 177.7(4) . . . . ?
C9 C4 C5 C10 -175.4(4) . . . . ?
N1 C4 C5 C10 -0.2(6) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C10 C5 C6 C7 178.4(5) . . . . ?
C5 C6 C7 C8 -1.8(8) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 C4 2.7(7) . . . . ?
C7 C8 C9 C13 -175.8(5) . . . . ?
C5 C4 C9 C8 -4.1(6) . . . . ?
N1 C4 C9 C8 -179.2(4) . . . . ?
C5 C4 C9 C13 174.4(4) . . . . ?
N1 C4 C9 C13 -0.7(6) . . . . ?
C4 C5 C10 C12 -135.4(5) . . . . ?
C6 C5 C10 C12 46.8(6) . . . . ?
C4 C5 C10 C11 98.6(6) . . . . ?
C6 C5 C10 C11 -79.2(7) . . . . ?
C8 C9 C13 C15 -42.8(7) . . . . ?
C4 C9 C13 C15 138.8(5) . . . . ?
C8 C9 C13 C14 80.0(6) . . . . ?
C4 C9 C13 C14 -98.4(6) . . . . ?
C1 N2 C16 C21 93.9(6) . . . . ?
C3 N2 C16 C21 -92.1(6) . . . . ?
C1 N2 C16 C17 -89.9(6) . . . . ?
C3 N2 C16 C17 84.1(6) . . . . ?
C21 C16 C17 C18 -2.8(9) . . . . ?
N2 C16 C17 C18 -178.7(6) . . . . ?
C21 C16 C17 C22 175.9(5) . . . . ?
N2 C16 C17 C22 0.0(8) . . . . ?
C16 C17 C18 C19 1.4(12) . . . . ?
C22 C17 C18 C19 -177.3(8) . . . . ?
C17 C18 C19 C20 -0.4(14) . . . . ?
C18 C19 C20 C21 0.6(13) . . . . ?
C17 C16 C21 C20 3.0(8) . . . . ?
N2 C16 C21 C20 178.7(5) . . . . ?
C17 C16 C21 C25 -174.4(5) . . . . ?
N2 C16 C21 C25 1.3(7) . . . . ?
C19 C20 C21 C16 -1.8(10) . . . . ?
C19 C20 C21 C25 175.7(7) . . . . ?
C18 C17 C22 C24A -56(3) . . . . ?
C16 C17 C22 C24A 125(2) . . . . ?
C18 C17 C22 C24 -58(3) . . . . ?
C16 C17 C22 C24 123(3) . . . . ?
C18 C17 C22 C23A 46(5) . . . . ?
C16 C17 C22 C23A -133(5) . . . . ?
C18 C17 C22 C23 71.2(15) . . . . ?
C16 C17 C22 C23 -107.4(15) . . . . ?
C16 C21 C25 C26 96.2(7) . . . . ?
C20 C21 C25 C26 -81.0(8) . . . . ?
C16 C21 C25 C27 -141.7(6) . . . . ?
C20 C21 C25 C27 41.1(8) . . . . ?
C30 N3 C28 C29 0.1(4) . . . . ?
C31 N3 C28 C29 -179.0(4) . . . . ?
C30 N3 C28 Al1 -166.2(3) . . . . ?
C31 N3 C28 Al1 14.8(6) . . . . ?
N3 C28 C29 N4 0.6(4) . . . . ?
Al1 C28 C29 N4 167.3(3) . . . . ?
C30 N4 C29 C28 -1.1(4) . . . . ?
C43 N4 C29 C28 -177.5(3) . . . . ?
C28 N3 C30 N4 -0.8(4) . . . . ?
C31 N3 C30 N4 178.4(3) . . . . ?
C29 N4 C30 N3 1.1(4) . . . . ?
C43 N4 C30 N3 177.3(3) . . . . ?
C30 N3 C31 C32 -87.6(5) . . . . ?
C28 N3 C31 C32 91.4(5) . . . . ?
C30 N3 C31 C36 89.7(5) . . . . ?
C28 N3 C31 C36 -91.3(5) . . . . ?
C36 C31 C32 C33 -0.9(8) . . . . ?
N3 C31 C32 C33 176.2(5) . . . . ?
C36 C31 C32 C37 -176.0(5) . . . . ?
N3 C31 C32 C37 1.1(7) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C37 C32 C33 C34 176.4(7) . . . . ?
C32 C33 C34 C35 -0.8(13) . . . . ?
C33 C34 C35 C36 0.0(13) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C34 C35 C36 C40 -178.3(7) . . . . ?
C32 C31 C36 C35 0.2(8) . . . . ?
N3 C31 C36 C35 -176.9(5) . . . . ?
C32 C31 C36 C40 178.8(5) . . . . ?
N3 C31 C36 C40 1.7(7) . . . . ?
C31 C32 C37 C38 -133.8(6) . . . . ?
C33 C32 C37 C38 51.4(8) . . . . ?
C31 C32 C37 C39 101.5(6) . . . . ?
C33 C32 C37 C39 -73.3(7) . . . . ?
C35 C36 C40 C42 73.1(7) . . . . ?
C31 C36 C40 C42 -105.5(6) . . . . ?
C35 C36 C40 C41 -50.6(7) . . . . ?
C31 C36 C40 C41 130.8(5) . . . . ?
C30 N4 C43 C44 80.8(5) . . . . ?
C29 N4 C43 C44 -103.6(5) . . . . ?
C30 N4 C43 C48 -103.9(5) . . . . ?
C29 N4 C43 C48 71.8(5) . . . . ?
C48 C43 C44 C45 -1.2(7) . . . . ?
N4 C43 C44 C45 173.8(4) . . . . ?
C48 C43 C44 C49 178.5(4) . . . . ?
N4 C43 C44 C49 -6.4(6) . . . . ?
C43 C44 C45 C46 1.3(8) . . . . ?
C49 C44 C45 C46 -178.5(5) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C45 C46 C47 C48 -0.9(8) . . . . ?
C46 C47 C48 C43 0.9(7) . . . . ?
C46 C47 C48 C52 177.5(5) . . . . ?
C44 C43 C48 C47 0.1(6) . . . . ?
N4 C43 C48 C47 -175.1(4) . . . . ?
C44 C43 C48 C52 -176.5(4) . . . . ?
N4 C43 C48 C52 8.3(6) . . . . ?
C45 C44 C49 C51 78.7(6) . . . . ?
C43 C44 C49 C51 -101.0(5) . . . . ?
C45 C44 C49 C50 -44.5(7) . . . . ?
C43 C44 C49 C50 135.7(5) . . . . ?
C47 C48 C52 C54 -90.2(6) . . . . ?
C43 C48 C52 C54 86.2(6) . . . . ?
C47 C48 C52 C53 33.0(7) . . . . ?
C43 C48 C52 C53 -150.7(5) . . . . ?
C66 C61 C62 C63 -0.7(11) . . . . ?
C61 C62 C63 C64 -0.1(11) . . . . ?
C62 C63 C64 C65 1.1(11) . . . . ?
C63 C64 C65 C66 -1.3(10) . . . . ?
C62 C61 C66 C65 0.5(11) . . . . ?
C64 C65 C66 C61 0.5(10) . . . . ?
C76 C71 C72 C73 -0.2(16) . . . . ?
C71 C72 C73 C74 0.6(15) . . . . ?
C72 C73 C74 C75 -3.4(15) . . . . ?
C73 C74 C75 C76 5.7(17) . . . . ?
C74 C75 C76 C71 -5.2(19) . . . . ?
C72 C71 C76 C75 2.5(18) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


