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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1990578'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H118 Al2 N6 O2'
_chemical_formula_weight         1213.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.926(5)
_cell_length_b                   13.520(3)
_cell_length_c                   47.134(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.006(3)
_cell_angle_gamma                90
_cell_volume                     15098(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9196
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.71

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             5312
_exptl_transmission_factor_min   0.5013
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            45817
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         24.796
_diffrn_reflns_theta_full        24.796
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             12879
_reflns_number_gt                7836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.000 324 48 ' '
2 0.500 0.112 0.250 410 47 ' '
3 0.750 0.250 0.500 324 48 ' '
4 0.250 -0.250 0.500 324 48 ' '
5 0.500 -0.112 0.750 411 47 ' '
6 0.750 -0.250 1.000 324 48 ' '
7 0.137 0.000 0.192 11 0 ' '
8 0.863 0.000 0.308 11 0 ' '
9 0.137 0.000 0.692 11 0 ' '
10 0.863 0.000 0.808 11 0 ' '
11 0.621 0.126 0.055 11 0 ' '
12 0.379 0.126 0.445 11 0 ' '
13 0.000 0.388 0.750 411 47 ' '
14 0.000 0.612 0.250 410 47 ' '
15 0.121 0.374 0.555 11 0 ' '
16 0.879 0.373 0.945 11 0 ' '
17 0.637 0.500 0.192 11 0 ' '
18 0.363 0.500 0.308 11 0 ' '
19 0.637 0.500 0.692 11 0 ' '
20 0.363 0.500 0.808 11 0 ' '
21 0.121 0.626 0.055 11 0 ' '
22 0.879 0.626 0.445 11 0 ' '
23 0.621 0.874 0.555 11 0 ' '
24 0.379 0.873 0.945 11 0 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12879
_refine_ls_number_parameters     759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al2 Al 0.29723(4) 0.33727(6) 0.64835(2) 0.0348(2) Uani 1 1 d . . . . .
Al1 Al 0.43950(4) 0.30190(7) 0.59984(2) 0.0379(2) Uani 1 1 d . . . . .
O1 O 0.26424(9) 0.40509(16) 0.61430(4) 0.0467(6) Uani 1 1 d . . . . .
N5 N 0.41455(10) 0.37334(18) 0.63105(5) 0.0371(6) Uani 1 1 d . . . . .
N6 N 0.37545(11) 0.24056(18) 0.61168(5) 0.0401(6) Uani 1 1 d . . . . .
N4 N 0.28411(11) 0.41768(18) 0.67815(5) 0.0410(6) Uani 1 1 d . . . . .
N3 N 0.24364(11) 0.24864(18) 0.65607(5) 0.0432(6) Uani 1 1 d . . . . .
N2 N 0.44582(11) 0.3661(2) 0.56607(5) 0.0467(7) Uani 1 1 d . . . . .
N1 N 0.50631(11) 0.23845(19) 0.59932(5) 0.0443(7) Uani 1 1 d . . . . .
C57 C 0.37073(12) 0.3110(2) 0.63153(6) 0.0353(7) Uani 1 1 d . . . . .
C2 C 0.50342(14) 0.3552(3) 0.56157(7) 0.0486(9) Uani 1 1 d . . . . .
C30 C 0.23191(13) 0.3830(2) 0.68647(7) 0.0445(8) Uani 1 1 d . . . . .
C29 C 0.21176(14) 0.2972(2) 0.67552(7) 0.0456(8) Uani 1 1 d . . . . .
C1 C 0.53462(14) 0.2895(3) 0.57842(7) 0.0488(8) Uani 1 1 d . . . . .
C50 C 0.31511(14) 0.4869(2) 0.69786(7) 0.0462(8) Uani 1 1 d . . . . .
C58 C 0.34695(15) 0.1442(2) 0.61050(7) 0.0480(8) Uani 1 1 d . . . . .
H58 H 0.3126 0.1495 0.6203 0.058 Uiso 1 1 calc R U . . .
C64 C 0.43048(14) 0.4553(2) 0.65061(7) 0.0465(8) Uani 1 1 d . . . . .
H64 H 0.3977 0.5014 0.6503 0.056 Uiso 1 1 calc R U . . .
C5 C 0.52681(13) 0.1433(2) 0.60861(7) 0.0483(8) Uani 1 1 d . . . . .
C17 C 0.40540(14) 0.4096(3) 0.54415(7) 0.0496(9) Uani 1 1 d . . . . .
C49 C 0.31808(15) 0.5870(2) 0.69042(8) 0.0538(9) Uani 1 1 d . . . . .
C33 C 0.23075(16) 0.1448(2) 0.65083(8) 0.0525(9) Uani 1 1 d . . . . .
C6 C 0.53165(15) 0.0660(3) 0.58922(8) 0.0566(9) Uani 1 1 d . . . . .
C18 C 0.39469(16) 0.5115(3) 0.54317(7) 0.0566(9) Uani 1 1 d . . . . .
C10 C 0.54009(15) 0.1241(3) 0.63841(8) 0.0566(9) Uani 1 1 d . . . . .
C22 C 0.37548(16) 0.3471(3) 0.52279(7) 0.0599(10) Uani 1 1 d . . . . .
C14 C 0.53512(17) 0.2039(3) 0.66037(8) 0.0652(11) Uani 1 1 d . . . . .
H14 H 0.5034 0.2479 0.6521 0.078 Uiso 1 1 calc R U . . .
C38 C 0.25429(17) 0.0732(3) 0.67052(8) 0.0594(10) Uani 1 1 d . . . . .
C54 C 0.29360(17) 0.6254(3) 0.66122(9) 0.0632(10) Uani 1 1 d . . . . .
H54 H 0.2904 0.5681 0.6477 0.076 Uiso 1 1 calc R U . . .
C65 C 0.44806(17) 0.4193(3) 0.68086(7) 0.0594(10) Uani 1 1 d . . . . .
H65A H 0.4768 0.3668 0.6807 0.071 Uiso 1 1 calc R U . . .
H65B H 0.4149 0.3897 0.6881 0.071 Uiso 1 1 calc R U . . .
C34 C 0.19112(18) 0.1166(3) 0.62740(9) 0.0643(10) Uani 1 1 d . . . . .
C45 C 0.33739(16) 0.4552(3) 0.72551(8) 0.0589(10) Uani 1 1 d . . . . .
C73 C 0.20956(14) 0.4547(3) 0.61338(8) 0.0583(10) Uani 1 1 d . . . . .
H73A H 0.2062 0.4869 0.6319 0.070 Uiso 1 1 calc R U . . .
H73B H 0.1781 0.4070 0.6088 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3530(2) 0.5489(4) 0.52251(9) 0.0808(13) Uani 1 1 d . . . . .
H19 H 0.3458 0.6180 0.5220 0.097 Uiso 1 1 calc R U . . .
C26 C 0.38998(18) 0.2402(3) 0.51950(8) 0.0678(11) Uani 1 1 d . . . . .
H26 H 0.4060 0.2145 0.5388 0.081 Uiso 1 1 calc R U . . .
C11 C 0.51128(18) 0.0740(3) 0.55726(8) 0.0680(11) Uani 1 1 d . . . . .
H11 H 0.4940 0.1410 0.5538 0.082 Uiso 1 1 calc R U . . .
C23 C 0.42839(19) 0.5850(3) 0.56338(9) 0.0704(11) Uani 1 1 d . . . . .
H23 H 0.4588 0.5475 0.5756 0.084 Uiso 1 1 calc R U . . .
C32 C 0.20056(17) 0.4483(3) 0.70484(8) 0.0666(11) Uani 1 1 d . . . . .
H32A H 0.1744 0.4911 0.6925 0.100 Uiso 1 1 calc R U . . .
H32B H 0.2276 0.4892 0.7172 0.100 Uiso 1 1 calc R U . . .
H32C H 0.1793 0.4071 0.7167 0.100 Uiso 1 1 calc R U . . .
C4 C 0.52703(18) 0.4212(3) 0.54029(9) 0.0747(12) Uani 1 1 d . . . . .
H4A H 0.5434 0.4805 0.5501 0.112 Uiso 1 1 calc R U . . .
H4B H 0.4967 0.4404 0.5251 0.112 Uiso 1 1 calc R U . . .
H4C H 0.5563 0.3854 0.5318 0.112 Uiso 1 1 calc R U . . .
C48 C 0.34255(19) 0.6519(3) 0.71089(10) 0.0734(12) Uani 1 1 d . . . . .
H48 H 0.3449 0.7197 0.7059 0.088 Uiso 1 1 calc R U . . .
C31 C 0.15635(16) 0.2532(3) 0.68117(9) 0.0685(11) Uani 1 1 d . . . . .
H31A H 0.1631 0.1879 0.6900 0.103 Uiso 1 1 calc R U . . .
H31B H 0.1311 0.2465 0.6630 0.103 Uiso 1 1 calc R U . . .
H31C H 0.1390 0.2966 0.6941 0.103 Uiso 1 1 calc R U . . .
C3 C 0.59775(15) 0.2810(3) 0.58105(9) 0.0730(12) Uani 1 1 d . . . . .
H3A H 0.6105 0.3042 0.5633 0.110 Uiso 1 1 calc R U . . .
H3B H 0.6089 0.2118 0.5844 0.110 Uiso 1 1 calc R U . . .
H3C H 0.6151 0.3216 0.5972 0.110 Uiso 1 1 calc R U . . .
C59 C 0.3293(2) 0.1137(3) 0.57971(8) 0.0761(12) Uani 1 1 d . . . . .
H59A H 0.3629 0.1119 0.5696 0.091 Uiso 1 1 calc R U . . .
H59B H 0.3028 0.1634 0.5701 0.091 Uiso 1 1 calc R U . . .
C35 C 0.1784(2) 0.0172(3) 0.62383(11) 0.0893(14) Uani 1 1 d . . . . .
H35 H 0.1522 -0.0031 0.6079 0.107 Uiso 1 1 calc R U . . .
C7 C 0.55292(19) -0.0250(3) 0.59959(10) 0.0773(12) Uani 1 1 d . . . . .
H7 H 0.5579 -0.0761 0.5863 0.093 Uiso 1 1 calc R U . . .
C70 C 0.28408(18) 0.4178(3) 0.58644(7) 0.0716(12) Uani 1 1 d . . . . .
H70A H 0.2870 0.3530 0.5770 0.086 Uiso 1 1 calc R U . . .
H70B H 0.3216 0.4500 0.5888 0.086 Uiso 1 1 calc R U . . .
C66 C 0.4721(2) 0.5014(4) 0.70122(9) 0.0804(13) Uani 1 1 d . . . . .
H66A H 0.4418 0.5493 0.7036 0.096 Uiso 1 1 calc R U . . .
H66B H 0.4855 0.4725 0.7203 0.096 Uiso 1 1 calc R U . . .
C9 C 0.56032(19) 0.0308(3) 0.64702(10) 0.0792(13) Uani 1 1 d . . . . .
H9 H 0.5700 0.0179 0.6669 0.095 Uiso 1 1 calc R U . . .
C42 C 0.2943(2) 0.1023(3) 0.69723(9) 0.0780(13) Uani 1 1 d . . . . .
H42 H 0.3039 0.1737 0.6951 0.094 Uiso 1 1 calc R U . . .
C46 C 0.3614(2) 0.5254(4) 0.74522(9) 0.0795(13) Uani 1 1 d . . . . .
H46 H 0.3765 0.5051 0.7640 0.095 Uiso 1 1 calc R U . . .
C21 C 0.3340(2) 0.3889(4) 0.50298(9) 0.0840(13) Uani 1 1 d . . . . .
H21 H 0.3131 0.3476 0.4890 0.101 Uiso 1 1 calc R U . . .
C8 C 0.5668(2) -0.0428(3) 0.62794(11) 0.0922(15) Uani 1 1 d . . . . .
H8 H 0.5808 -0.1057 0.6345 0.111 Uiso 1 1 calc R U . . .
C47 C 0.3634(2) 0.6237(4) 0.73780(11) 0.0914(15) Uani 1 1 d . . . . .
H47 H 0.3793 0.6712 0.7514 0.110 Uiso 1 1 calc R U . . .
C51 C 0.3367(2) 0.3484(3) 0.73534(8) 0.0751(12) Uani 1 1 d . . . . .
H51 H 0.3186 0.3080 0.7188 0.090 Uiso 1 1 calc R U . . .
C69 C 0.4796(2) 0.5101(4) 0.64044(9) 0.0817(13) Uani 1 1 d . . . . .
H69A H 0.5106 0.4628 0.6389 0.098 Uiso 1 1 calc R U . . .
H69B H 0.4672 0.5378 0.6211 0.098 Uiso 1 1 calc R U . . .
C37 C 0.2389(2) -0.0245(3) 0.66566(11) 0.0839(14) Uani 1 1 d . . . . .
H37 H 0.2544 -0.0734 0.6790 0.101 Uiso 1 1 calc R U . . .
C67 C 0.5199(2) 0.5546(4) 0.69057(11) 0.1011(17) Uani 1 1 d . . . . .
H67A H 0.5522 0.5089 0.6904 0.121 Uiso 1 1 calc R U . . .
H67B H 0.5322 0.6104 0.7036 0.121 Uiso 1 1 calc R U . . .
C36 C 0.2025(3) -0.0525(3) 0.64256(13) 0.0995(17) Uani 1 1 d . . . . .
H36 H 0.1937 -0.1205 0.6394 0.119 Uiso 1 1 calc R U . . .
C56 C 0.3295(2) 0.7037(3) 0.64920(11) 0.0904(15) Uani 1 1 d . . . . .
H56A H 0.3307 0.7634 0.6611 0.136 Uiso 1 1 calc R U . . .
H56B H 0.3131 0.7198 0.6295 0.136 Uiso 1 1 calc R U . . .
H56C H 0.3679 0.6784 0.6493 0.136 Uiso 1 1 calc R U . . .
C28 C 0.4353(2) 0.2299(4) 0.49988(9) 0.0882(14) Uani 1 1 d . . . . .
H28A H 0.4215 0.2581 0.4811 0.132 Uiso 1 1 calc R U . . .
H28B H 0.4442 0.1597 0.4977 0.132 Uiso 1 1 calc R U . . .
H28C H 0.4694 0.2652 0.5083 0.132 Uiso 1 1 calc R U . . .
C20 C 0.3222(2) 0.4889(4) 0.50285(10) 0.0958(16) Uani 1 1 d . . . . .
H20 H 0.2929 0.5156 0.4893 0.115 Uiso 1 1 calc R U . . .
C16 C 0.5195(3) 0.1633(4) 0.68877(9) 0.1058(18) Uani 1 1 d . . . . .
H16A H 0.4871 0.1188 0.6848 0.159 Uiso 1 1 calc R U . . .
H16B H 0.5099 0.2184 0.7007 0.159 Uiso 1 1 calc R U . . .
H16C H 0.5517 0.1270 0.6989 0.159 Uiso 1 1 calc R U . . .
C39 C 0.1593(2) 0.1921(3) 0.60699(11) 0.0892(15) Uani 1 1 d . . . . .
H39 H 0.1667 0.2587 0.6160 0.107 Uiso 1 1 calc R U . . .
C63 C 0.3860(2) 0.0676(3) 0.62565(11) 0.0871(14) Uani 1 1 d . . . . .
H63A H 0.3954 0.0861 0.6461 0.105 Uiso 1 1 calc R U . . .
H63B H 0.4216 0.0665 0.6171 0.105 Uiso 1 1 calc R U . . .
C27 C 0.3394(2) 0.1760(4) 0.50830(10) 0.1002(16) Uani 1 1 d . . . . .
H27A H 0.3091 0.1869 0.5200 0.150 Uiso 1 1 calc R U . . .
H27B H 0.3505 0.1062 0.5094 0.150 Uiso 1 1 calc R U . . .
H27C H 0.3259 0.1935 0.4883 0.150 Uiso 1 1 calc R U . . .
C71 C 0.2411(2) 0.4816(4) 0.56921(10) 0.0996(17) Uani 1 1 d . . . . .
H71A H 0.2595 0.5321 0.5585 0.119 Uiso 1 1 calc R U . . .
H71B H 0.2156 0.4412 0.5554 0.119 Uiso 1 1 calc R U . . .
C13 C 0.5594(2) 0.0667(4) 0.53934(10) 0.1080(18) Uani 1 1 d . . . . .
H13A H 0.5857 0.1217 0.5441 0.162 Uiso 1 1 calc R U . . .
H13B H 0.5441 0.0698 0.5190 0.162 Uiso 1 1 calc R U . . .
H13C H 0.5794 0.0039 0.5434 0.162 Uiso 1 1 calc R U . . .
C72 C 0.2092(2) 0.5290(4) 0.59031(11) 0.1055(18) Uani 1 1 d . . . . .
H72A H 0.2279 0.5909 0.5978 0.127 Uiso 1 1 calc R U . . .
H72B H 0.1701 0.5444 0.5816 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4665(2) -0.0007(4) 0.54670(10) 0.0937(15) Uani 1 1 d . . . . .
H12A H 0.4832 -0.0671 0.5476 0.140 Uiso 1 1 calc R U . . .
H12B H 0.4509 0.0146 0.5268 0.140 Uiso 1 1 calc R U . . .
H12C H 0.4363 0.0017 0.5588 0.140 Uiso 1 1 calc R U . . .
C55 C 0.2332(2) 0.6665(3) 0.66177(11) 0.0912(15) Uani 1 1 d . . . . .
H55A H 0.2091 0.6142 0.6678 0.137 Uiso 1 1 calc R U . . .
H55B H 0.2177 0.6896 0.6426 0.137 Uiso 1 1 calc R U . . .
H55C H 0.2348 0.7218 0.6753 0.137 Uiso 1 1 calc R U . . .
C62 C 0.3596(2) -0.0361(3) 0.62355(12) 0.0990(16) Uani 1 1 d . . . . .
H62A H 0.3877 -0.0848 0.6324 0.119 Uiso 1 1 calc R U . . .
H62B H 0.3270 -0.0376 0.6343 0.119 Uiso 1 1 calc R U . . .
C25 C 0.3914(2) 0.6343(4) 0.58319(11) 0.1045(17) Uani 1 1 d . . . . .
H25A H 0.3588 0.6654 0.5717 0.157 Uiso 1 1 calc R U . . .
H25B H 0.4134 0.6848 0.5948 0.157 Uiso 1 1 calc R U . . .
H25C H 0.3783 0.5844 0.5958 0.157 Uiso 1 1 calc R U . . .
C60 C 0.3007(3) 0.0111(4) 0.57772(12) 0.115(2) Uani 1 1 d . . . . .
H60A H 0.2656 0.0137 0.5867 0.138 Uiso 1 1 calc R U . . .
H60B H 0.2905 -0.0077 0.5574 0.138 Uiso 1 1 calc R U . . .
C15 C 0.5877(2) 0.2679(4) 0.66493(12) 0.1118(19) Uani 1 1 d . . . . .
H15A H 0.6196 0.2286 0.6742 0.168 Uiso 1 1 calc R U . . .
H15B H 0.5814 0.3242 0.6772 0.168 Uiso 1 1 calc R U . . .
H15C H 0.5961 0.2921 0.6464 0.168 Uiso 1 1 calc R U . . .
C24 C 0.4567(2) 0.6630(4) 0.54673(12) 0.1076(18) Uani 1 1 d . . . . .
H24A H 0.4277 0.7009 0.5345 0.161 Uiso 1 1 calc R U . . .
H24B H 0.4816 0.6304 0.5347 0.161 Uiso 1 1 calc R U . . .
H24C H 0.4789 0.7079 0.5602 0.161 Uiso 1 1 calc R U . . .
C61 C 0.3404(3) -0.0648(3) 0.59288(13) 0.113(2) Uani 1 1 d . . . . .
H61A H 0.3212 -0.1297 0.5924 0.136 Uiso 1 1 calc R U . . .
H61B H 0.3737 -0.0717 0.5827 0.136 Uiso 1 1 calc R U . . .
C68 C 0.5015(3) 0.5934(4) 0.66061(12) 0.115(2) Uani 1 1 d . . . . .
H68A H 0.5339 0.6258 0.6534 0.138 Uiso 1 1 calc R U . . .
H68B H 0.4715 0.6435 0.6611 0.138 Uiso 1 1 calc R U . . .
C52 C 0.3959(2) 0.3078(4) 0.74427(10) 0.1066(18) Uani 1 1 d . . . . .
H52A H 0.4162 0.3058 0.7276 0.160 Uiso 1 1 calc R U . . .
H52B H 0.3935 0.2409 0.7520 0.160 Uiso 1 1 calc R U . . .
H52C H 0.4162 0.3507 0.7590 0.160 Uiso 1 1 calc R U . . .
C53 C 0.3029(3) 0.3328(4) 0.76019(11) 0.1093(18) Uani 1 1 d . . . . .
H53A H 0.3190 0.3735 0.7765 0.164 Uiso 1 1 calc R U . . .
H53B H 0.3046 0.2629 0.7658 0.164 Uiso 1 1 calc R U . . .
H53C H 0.2636 0.3520 0.7542 0.164 Uiso 1 1 calc R U . . .
C41 C 0.1810(3) 0.1949(6) 0.57880(13) 0.139(2) Uani 1 1 d . . . . .
H41A H 0.1778 0.1290 0.5701 0.209 Uiso 1 1 calc R U . . .
H41B H 0.2207 0.2154 0.5817 0.209 Uiso 1 1 calc R U . . .
H41C H 0.1588 0.2422 0.5661 0.209 Uiso 1 1 calc R U . . .
C40 C 0.0966(3) 0.1787(5) 0.60202(16) 0.143(2) Uani 1 1 d . . . . .
H40A H 0.0792 0.2344 0.5908 0.214 Uiso 1 1 calc R U . . .
H40B H 0.0823 0.1760 0.6205 0.214 Uiso 1 1 calc R U . . .
H40C H 0.0874 0.1169 0.5915 0.214 Uiso 1 1 calc R U . . .
C43 C 0.2678(4) 0.0939(7) 0.72353(12) 0.183(4) Uani 1 1 d . . . . .
H43A H 0.2495 0.1566 0.7271 0.274 Uiso 1 1 calc R U . . .
H43B H 0.2967 0.0785 0.7398 0.274 Uiso 1 1 calc R U . . .
H43C H 0.2395 0.0410 0.7212 0.274 Uiso 1 1 calc R U . . .
C44 C 0.3484(4) 0.0468(11) 0.7003(2) 0.304(9) Uani 1 1 d . . . . .
H44A H 0.3590 0.0277 0.7204 0.456 Uiso 1 1 calc R U . . .
H44B H 0.3780 0.0887 0.6943 0.456 Uiso 1 1 calc R U . . .
H44C H 0.3438 -0.0127 0.6884 0.456 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 N3 1.828(3) . ?
Al2 N4 1.837(3) . ?
Al2 O1 1.920(2) . ?
Al2 C57 2.058(3) . ?
Al1 N1 1.817(3) . ?
Al1 N2 1.838(3) . ?
Al1 N6 1.894(3) . ?
Al1 N5 1.923(2) . ?
Al1 C57 2.375(3) . ?
O1 C73 1.465(4) . ?
O1 C70 1.467(4) . ?
N5 C57 1.348(4) . ?
N5 C64 1.458(4) . ?
N6 C57 1.351(4) . ?
N6 C58 1.468(4) . ?
N4 C30 1.439(4) . ?
N4 C50 1.448(4) . ?
N3 C29 1.431(4) . ?
N3 C33 1.452(4) . ?
N2 C2 1.431(4) . ?
N2 C17 1.439(4) . ?
N1 C5 1.424(4) . ?
N1 C1 1.446(4) . ?
C2 C1 1.346(5) . ?
C2 C4 1.509(5) . ?
C30 C29 1.333(5) . ?
C30 C32 1.507(4) . ?
C29 C31 1.510(5) . ?
C1 C3 1.503(5) . ?
C50 C49 1.402(5) . ?
C50 C45 1.404(5) . ?
C58 C63 1.507(5) . ?
C58 C59 1.511(5) . ?
C58 H58 1.0000 . ?
C64 C65 1.510(5) . ?
C64 C69 1.522(5) . ?
C64 H64 1.0000 . ?
C5 C6 1.404(5) . ?
C5 C10 1.420(5) . ?
C17 C18 1.400(5) . ?
C17 C22 1.428(5) . ?
C49 C48 1.374(5) . ?
C49 C54 1.511(5) . ?
C33 C38 1.403(5) . ?
C33 C34 1.404(5) . ?
C6 C7 1.393(5) . ?
C6 C11 1.521(5) . ?
C18 C19 1.388(5) . ?
C18 C23 1.527(6) . ?
C10 C9 1.392(5) . ?
C10 C14 1.511(5) . ?
C22 C21 1.385(6) . ?
C22 C26 1.500(6) . ?
C14 C15 1.517(6) . ?
C14 C16 1.540(6) . ?
C14 H14 1.0000 . ?
C38 C37 1.381(6) . ?
C38 C42 1.524(6) . ?
C54 C56 1.522(6) . ?
C54 C55 1.551(6) . ?
C54 H54 1.0000 . ?
C65 C66 1.527(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C34 C35 1.383(6) . ?
C34 C39 1.531(6) . ?
C45 C46 1.394(5) . ?
C45 C51 1.517(6) . ?
C73 C72 1.480(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C19 C20 1.368(7) . ?
C19 H19 0.9500 . ?
C26 C27 1.523(6) . ?
C26 C28 1.527(6) . ?
C26 H26 1.0000 . ?
C11 C12 1.506(6) . ?
C11 C13 1.523(6) . ?
C11 H11 1.0000 . ?
C23 C25 1.526(6) . ?
C23 C24 1.528(6) . ?
C23 H23 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C48 C47 1.352(6) . ?
C48 H48 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C59 C60 1.544(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C35 C36 1.363(7) . ?
C35 H35 0.9500 . ?
C7 C8 1.353(6) . ?
C7 H7 0.9500 . ?
C70 C71 1.494(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C66 C67 1.495(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C9 C8 1.364(6) . ?
C9 H9 0.9500 . ?
C42 C43 1.474(7) . ?
C42 C44 1.484(9) . ?
C42 H42 1.0000 . ?
C46 C47 1.378(7) . ?
C46 H46 0.9500 . ?
C21 C20 1.381(7) . ?
C21 H21 0.9500 . ?
C8 H8 0.9500 . ?
C47 H47 0.9500 . ?
C51 C52 1.523(7) . ?
C51 C53 1.527(6) . ?
C51 H51 1.0000 . ?
C69 C68 1.519(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C37 C36 1.351(7) . ?
C37 H37 0.9500 . ?
C67 C68 1.513(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C36 H36 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C39 C41 1.493(7) . ?
C39 C40 1.495(8) . ?
C39 H39 1.0000 . ?
C63 C62 1.535(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C71 C72 1.481(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C62 C61 1.505(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C60 C61 1.509(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Al2 N4 92.10(11) . . ?
N3 Al2 O1 105.14(12) . . ?
N4 Al2 O1 105.21(11) . . ?
N3 Al2 C57 128.62(12) . . ?
N4 Al2 C57 129.99(13) . . ?
O1 Al2 C57 91.95(10) . . ?
N1 Al1 N2 91.87(12) . . ?
N1 Al1 N6 123.14(12) . . ?
N2 Al1 N6 129.02(13) . . ?
N1 Al1 N5 127.95(12) . . ?
N2 Al1 N5 119.81(12) . . ?
N6 Al1 N5 69.17(11) . . ?
N1 Al1 C57 136.13(11) . . ?
N2 Al1 C57 131.92(11) . . ?
N6 Al1 C57 34.64(10) . . ?
N5 Al1 C57 34.57(10) . . ?
C73 O1 C70 108.6(2) . . ?
C73 O1 Al2 120.30(19) . . ?
C70 O1 Al2 131.1(2) . . ?
C57 N5 C64 126.9(2) . . ?
C57 N5 Al1 91.39(17) . . ?
C64 N5 Al1 141.6(2) . . ?
C57 N6 C58 124.7(2) . . ?
C57 N6 Al1 92.54(18) . . ?
C58 N6 Al1 140.2(2) . . ?
C30 N4 C50 115.0(2) . . ?
C30 N4 Al2 105.25(19) . . ?
C50 N4 Al2 138.2(2) . . ?
C29 N3 C33 115.7(2) . . ?
C29 N3 Al2 106.1(2) . . ?
C33 N3 Al2 137.6(2) . . ?
C2 N2 C17 120.1(2) . . ?
C2 N2 Al1 106.1(2) . . ?
C17 N2 Al1 133.4(2) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Al1 133.5(2) . . ?
C1 N1 Al1 106.3(2) . . ?
N5 C57 N6 106.8(2) . . ?
N5 C57 Al2 127.4(2) . . ?
N6 C57 Al2 123.1(2) . . ?
N5 C57 Al1 54.05(14) . . ?
N6 C57 Al1 52.81(14) . . ?
Al2 C57 Al1 162.84(15) . . ?
C1 C2 N2 116.5(3) . . ?
C1 C2 C4 123.6(3) . . ?
N2 C2 C4 119.7(3) . . ?
C29 C30 N4 117.3(3) . . ?
C29 C30 C32 123.4(3) . . ?
N4 C30 C32 119.1(3) . . ?
C30 C29 N3 116.8(3) . . ?
C30 C29 C31 123.6(3) . . ?
N3 C29 C31 119.4(3) . . ?
C2 C1 N1 116.3(3) . . ?
C2 C1 C3 124.6(3) . . ?
N1 C1 C3 117.9(3) . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 N4 120.2(3) . . ?
C45 C50 N4 119.5(3) . . ?
N6 C58 C63 109.8(3) . . ?
N6 C58 C59 110.1(3) . . ?
C63 C58 C59 109.9(3) . . ?
N6 C58 H58 109.0 . . ?
C63 C58 H58 109.0 . . ?
C59 C58 H58 109.0 . . ?
N5 C64 C65 111.5(3) . . ?
N5 C64 C69 108.4(3) . . ?
C65 C64 C69 109.2(3) . . ?
N5 C64 H64 109.2 . . ?
C65 C64 H64 109.2 . . ?
C69 C64 H64 109.2 . . ?
C6 C5 C10 118.8(3) . . ?
C6 C5 N1 121.9(3) . . ?
C10 C5 N1 119.2(3) . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 N2 121.8(3) . . ?
C22 C17 N2 119.0(3) . . ?
C48 C49 C50 118.2(4) . . ?
C48 C49 C54 119.6(3) . . ?
C50 C49 C54 122.2(3) . . ?
C38 C33 C34 119.9(3) . . ?
C38 C33 N3 119.9(3) . . ?
C34 C33 N3 120.0(3) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 C11 117.5(3) . . ?
C5 C6 C11 123.2(3) . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 C23 117.7(4) . . ?
C17 C18 C23 122.8(3) . . ?
C9 C10 C5 118.3(3) . . ?
C9 C10 C14 120.3(4) . . ?
C5 C10 C14 121.3(3) . . ?
C21 C22 C17 118.4(4) . . ?
C21 C22 C26 118.6(4) . . ?
C17 C22 C26 122.9(3) . . ?
C10 C14 C15 111.2(3) . . ?
C10 C14 C16 113.1(4) . . ?
C15 C14 C16 112.1(4) . . ?
C10 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
C37 C38 C33 118.4(4) . . ?
C37 C38 C42 120.4(4) . . ?
C33 C38 C42 121.1(3) . . ?
C49 C54 C56 114.3(4) . . ?
C49 C54 C55 110.6(3) . . ?
C56 C54 C55 109.4(3) . . ?
C49 C54 H54 107.4 . . ?
C56 C54 H54 107.4 . . ?
C55 C54 H54 107.4 . . ?
C64 C65 C66 113.0(3) . . ?
C64 C65 H65A 109.0 . . ?
C66 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
C66 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 C39 119.4(4) . . ?
C33 C34 C39 122.4(3) . . ?
C46 C45 C50 118.6(4) . . ?
C46 C45 C51 117.7(4) . . ?
C50 C45 C51 123.7(3) . . ?
O1 C73 C72 104.2(3) . . ?
O1 C73 H73A 110.9 . . ?
C72 C73 H73A 110.9 . . ?
O1 C73 H73B 110.9 . . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C22 C26 C27 113.6(4) . . ?
C22 C26 C28 110.1(3) . . ?
C27 C26 C28 109.6(4) . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C12 C11 C6 113.2(4) . . ?
C12 C11 C13 109.3(4) . . ?
C6 C11 C13 112.4(4) . . ?
C12 C11 H11 107.2 . . ?
C6 C11 H11 107.2 . . ?
C13 C11 H11 107.2 . . ?
C25 C23 C18 111.4(4) . . ?
C25 C23 C24 110.4(4) . . ?
C18 C23 C24 111.2(3) . . ?
C25 C23 H23 107.9 . . ?
C18 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C47 C48 C49 123.0(4) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C58 C59 C60 111.4(4) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C8 C7 C6 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O1 C70 C71 105.7(3) . . ?
O1 C70 H70A 110.6 . . ?
C71 C70 H70A 110.6 . . ?
O1 C70 H70B 110.6 . . ?
C71 C70 H70B 110.6 . . ?
H70A C70 H70B 108.7 . . ?
C67 C66 C65 112.2(3) . . ?
C67 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C8 C9 C10 122.4(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C43 C42 C44 110.5(7) . . ?
C43 C42 C38 112.3(5) . . ?
C44 C42 C38 112.9(5) . . ?
C43 C42 H42 106.9 . . ?
C44 C42 H42 106.9 . . ?
C38 C42 H42 106.9 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C20 C21 C22 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C45 C51 C52 112.2(4) . . ?
C45 C51 C53 113.3(4) . . ?
C52 C51 C53 108.0(4) . . ?
C45 C51 H51 107.7 . . ?
C52 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C68 C69 C64 112.2(4) . . ?
C68 C69 H69A 109.2 . . ?
C64 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C64 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C36 C37 C38 122.0(4) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C66 C67 C68 110.1(4) . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C39 C40 109.2(5) . . ?
C41 C39 C34 111.8(5) . . ?
C40 C39 C34 114.7(4) . . ?
C41 C39 H39 106.9 . . ?
C40 C39 H39 106.9 . . ?
C34 C39 H39 106.9 . . ?
C58 C63 C62 112.0(4) . . ?
C58 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C58 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C72 C71 C70 105.3(4) . . ?
C72 C71 H71A 110.7 . . ?
C70 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C73 C72 C71 104.4(4) . . ?
C73 C72 H72A 110.9 . . ?
C71 C72 H72A 110.9 . . ?
C73 C72 H72B 110.9 . . ?
C71 C72 H72B 110.9 . . ?
H72A C72 H72B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C62 C63 111.4(4) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C61 C60 C59 109.7(5) . . ?
C61 C60 H60A 109.7 . . ?
C59 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C62 C61 C60 111.6(4) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C67 C68 C69 110.9(4) . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.052


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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1990579'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H108 Al2 N8'
_chemical_formula_weight         1115.60

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

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

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

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

_cell_length_a                   11.946(2)
_cell_length_b                   14.183(3)
_cell_length_c                   21.699(4)
_cell_angle_alpha                71.614(6)
_cell_angle_beta                 88.934(6)
_cell_angle_gamma                76.753(6)
_cell_volume                     3390.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   0.7000
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            39706
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         25.973
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13216
_reflns_number_gt                10616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13216
_refine_ls_number_parameters     749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.66807(4) 0.90615(4) 0.77623(2) 0.01957(13) Uani 1 1 d . . . . .
Al2 Al 0.82861(4) 0.65388(4) 0.70261(2) 0.02072(13) Uani 1 1 d . . . . .
C1 C 0.60808(15) 1.08103(13) 0.80130(9) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.52096(14) 1.03535(12) 0.82136(8) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.60215(17) 1.19238(14) 0.79078(11) 0.0392(5) Uani 1 1 d . . . . .
H3A H 0.5756 1.2324 0.7456 0.059 Uiso 1 1 calc R U . . .
H3B H 0.6788 1.2008 0.7996 0.059 Uiso 1 1 calc R U . . .
H3C H 0.5482 1.2163 0.8202 0.059 Uiso 1 1 calc R U . . .
C4 C 0.41107(16) 1.08504(14) 0.84537(9) 0.0317(4) Uani 1 1 d . . . . .
H4A H 0.4162 1.1524 0.8466 0.048 Uiso 1 1 calc R U . . .
H4B H 0.3997 1.0422 0.8892 0.048 Uiso 1 1 calc R U . . .
H4C H 0.3459 1.0928 0.8159 0.048 Uiso 1 1 calc R U . . .
C5 C 0.81450(15) 1.04616(12) 0.78354(9) 0.0262(4) Uani 1 1 d . . . . .
C6 C 0.86343(16) 1.04151(14) 0.84385(10) 0.0324(4) Uani 1 1 d . . . . .
C7 C 0.96817(17) 1.06835(15) 0.84500(11) 0.0388(5) Uani 1 1 d . . . . .
H7 H 1.0003 1.0672 0.8850 0.047 Uiso 1 1 calc R U . . .
C8 C 1.02607(17) 1.09651(17) 0.78925(12) 0.0448(5) Uani 1 1 d . . . . .
H8 H 1.0973 1.1149 0.7910 0.054 Uiso 1 1 calc R U . . .
C9 C 0.98076(17) 1.09803(16) 0.73104(11) 0.0398(5) Uani 1 1 d . . . . .
H9 H 1.0222 1.1159 0.6930 0.048 Uiso 1 1 calc R U . . .
C10 C 0.87457(16) 1.07362(13) 0.72690(10) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.80825(19) 1.00623(19) 0.90832(10) 0.0456(5) Uani 1 1 d . . . . .
H11 H 0.7387 0.9830 0.9001 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8887(2) 0.91717(19) 0.95850(11) 0.0575(7) Uani 1 1 d . . . . .
H12A H 0.9116 0.8597 0.9415 0.086 Uiso 1 1 calc R U . . .
H12B H 0.8489 0.8961 0.9987 0.086 Uiso 1 1 calc R U . . .
H12C H 0.9573 0.9384 0.9677 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7695(3) 1.0919(2) 0.93815(14) 0.0767(9) Uani 1 1 d . . . . .
H13A H 0.8352 1.1199 0.9432 0.115 Uiso 1 1 calc R U . . .
H13B H 0.7395 1.0646 0.9808 0.115 Uiso 1 1 calc R U . . .
H13C H 0.7089 1.1461 0.9095 0.115 Uiso 1 1 calc R U . . .
C14 C 0.82396(17) 1.08122(15) 0.66150(10) 0.0355(4) Uani 1 1 d . . . . .
H14 H 0.7753 1.0302 0.6698 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7466(3) 1.1840(2) 0.63053(15) 0.0750(9) Uani 1 1 d . . . . .
H15A H 0.6869 1.1979 0.6602 0.113 Uiso 1 1 calc R U . . .
H15B H 0.7104 1.1856 0.5900 0.113 Uiso 1 1 calc R U . . .
H15C H 0.7916 1.2361 0.6211 0.113 Uiso 1 1 calc R U . . .
C16 C 0.9140(2) 1.0554(2) 0.61526(12) 0.0591(7) Uani 1 1 d . . . . .
H16A H 0.8769 1.0432 0.5795 0.089 Uiso 1 1 calc R U . . .
H16B H 0.9721 0.9938 0.6388 0.089 Uiso 1 1 calc R U . . .
H16C H 0.9510 1.1125 0.5977 0.089 Uiso 1 1 calc R U . . .
C17 C 0.44673(14) 0.88356(12) 0.84489(8) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.34779(15) 0.89578(13) 0.80654(8) 0.0248(4) Uani 1 1 d . . . . .
C19 C 0.25394(16) 0.86219(14) 0.83708(10) 0.0329(4) Uani 1 1 d . . . . .
H19 H 0.1854 0.8726 0.8118 0.040 Uiso 1 1 calc R U . . .
C20 C 0.25884(17) 0.81415(15) 0.90331(10) 0.0369(5) Uani 1 1 d . . . . .
H20 H 0.1927 0.7950 0.9237 0.044 Uiso 1 1 calc R U . . .
C21 C 0.36002(17) 0.79387(15) 0.93992(9) 0.0339(4) Uani 1 1 d . . . . .
H21 H 0.3644 0.7569 0.9851 0.041 Uiso 1 1 calc R U . . .
C22 C 0.45593(15) 0.82680(13) 0.91161(8) 0.0269(4) Uani 1 1 d . . . . .
C23 C 0.34459(15) 0.94152(15) 0.73276(8) 0.0298(4) Uani 1 1 d . . . . .
H23 H 0.4239 0.9175 0.7195 0.036 Uiso 1 1 calc R U . . .
C24 C 0.31640(19) 1.05814(16) 0.70680(10) 0.0419(5) Uani 1 1 d . . . . .
H24A H 0.3093 1.0809 0.6592 0.063 Uiso 1 1 calc R U . . .
H24B H 0.3782 1.0828 0.7211 0.063 Uiso 1 1 calc R U . . .
H24C H 0.2436 1.0855 0.7235 0.063 Uiso 1 1 calc R U . . .
C25 C 0.26371(18) 0.90192(18) 0.69842(11) 0.0426(5) Uani 1 1 d . . . . .
H25A H 0.1836 0.9307 0.7055 0.064 Uiso 1 1 calc R U . . .
H25B H 0.2802 0.8272 0.7161 0.064 Uiso 1 1 calc R U . . .
H25C H 0.2755 0.9225 0.6517 0.064 Uiso 1 1 calc R U . . .
C26 C 0.56644(17) 0.80208(16) 0.95265(9) 0.0357(4) Uani 1 1 d . . . . .
H26 H 0.6303 0.8082 0.9222 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5946(2) 0.6925(2) 0.99947(11) 0.0564(6) Uani 1 1 d . . . . .
H27A H 0.5375 0.6854 1.0326 0.085 Uiso 1 1 calc R U . . .
H27B H 0.6715 0.6769 1.0206 0.085 Uiso 1 1 calc R U . . .
H27C H 0.5930 0.6450 0.9753 0.085 Uiso 1 1 calc R U . . .
C28 C 0.5649(2) 0.8781(2) 0.98940(12) 0.0572(6) Uani 1 1 d . . . . .
H28A H 0.5545 0.9471 0.9583 0.086 Uiso 1 1 calc R U . . .
H28B H 0.6379 0.8598 1.0150 0.086 Uiso 1 1 calc R U . . .
H28C H 0.5011 0.8763 1.0185 0.086 Uiso 1 1 calc R U . . .
C29 C 0.85657(14) 0.51062(13) 0.65980(8) 0.0224(3) Uani 1 1 d . . . . .
C30 C 0.84038(14) 0.45737(13) 0.73177(8) 0.0248(4) Uani 1 1 d . . . . .
C31 C 0.84994(15) 0.44644(14) 0.61627(9) 0.0277(4) Uani 1 1 d . . . . .
H31A H 0.7733 0.4322 0.6175 0.042 Uiso 1 1 calc R U . . .
H31B H 0.9084 0.3819 0.6317 0.042 Uiso 1 1 calc R U . . .
H31C H 0.8638 0.4838 0.5715 0.042 Uiso 1 1 calc R U . . .
C32 C 0.8411(2) 0.34905(14) 0.75652(10) 0.0394(5) Uani 1 1 d . . . . .
H32A H 0.8292 0.3297 0.8032 0.059 Uiso 1 1 calc R U . . .
H32B H 0.9154 0.3087 0.7491 0.059 Uiso 1 1 calc R U . . .
H32C H 0.7792 0.3359 0.7338 0.059 Uiso 1 1 calc R U . . .
C33 C 0.70496(14) 0.64787(12) 0.58095(8) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.73729(15) 0.72036(14) 0.52657(8) 0.0273(4) Uani 1 1 d . . . . .
C35 C 0.66701(18) 0.75965(16) 0.46957(9) 0.0381(5) Uani 1 1 d . . . . .
H35 H 0.6885 0.8091 0.4334 0.046 Uiso 1 1 calc R U . . .
C36 C 0.56719(18) 0.72920(17) 0.46388(10) 0.0397(5) Uani 1 1 d . . . . .
H36 H 0.5206 0.7572 0.4244 0.048 Uiso 1 1 calc R U . . .
C37 C 0.53652(16) 0.65822(15) 0.51592(9) 0.0323(4) Uani 1 1 d . . . . .
H37 H 0.4682 0.6366 0.5120 0.039 Uiso 1 1 calc R U . . .
C38 C 0.60250(15) 0.61633(14) 0.57485(8) 0.0261(4) Uani 1 1 d . . . . .
C39 C 0.84815(17) 0.75509(15) 0.52715(9) 0.0355(4) Uani 1 1 d . . . . .
H39 H 0.8744 0.7387 0.5736 0.043 Uiso 1 1 calc R U . . .
C40 C 0.94226(19) 0.69614(18) 0.49568(12) 0.0495(6) Uani 1 1 d . . . . .
H40A H 0.9543 0.6227 0.5186 0.074 Uiso 1 1 calc R U . . .
H40B H 1.0141 0.7174 0.4982 0.074 Uiso 1 1 calc R U . . .
H40C H 0.9188 0.7105 0.4500 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8337(2) 0.87076(16) 0.49407(10) 0.0460(5) Uani 1 1 d . . . . .
H41A H 0.8181 0.8877 0.4472 0.069 Uiso 1 1 calc R U . . .
H41B H 0.9045 0.8901 0.5018 0.069 Uiso 1 1 calc R U . . .
H41C H 0.7692 0.9081 0.5121 0.069 Uiso 1 1 calc R U . . .
C42 C 0.55812(16) 0.53971(15) 0.62969(10) 0.0348(4) Uani 1 1 d . . . . .
H42 H 0.6143 0.5154 0.6682 0.042 Uiso 1 1 calc R U . . .
C43 C 0.44042(18) 0.58807(19) 0.64969(11) 0.0467(5) Uani 1 1 d . . . . .
H43A H 0.4486 0.6418 0.6675 0.070 Uiso 1 1 calc R U . . .
H43B H 0.4117 0.5355 0.6828 0.070 Uiso 1 1 calc R U . . .
H43C H 0.3859 0.6177 0.6116 0.070 Uiso 1 1 calc R U . . .
C44 C 0.54672(19) 0.44660(17) 0.61050(12) 0.0475(6) Uani 1 1 d . . . . .
H44A H 0.4864 0.4681 0.5756 0.071 Uiso 1 1 calc R U . . .
H44B H 0.5264 0.3952 0.6483 0.071 Uiso 1 1 calc R U . . .
H44C H 0.6202 0.4172 0.5953 0.071 Uiso 1 1 calc R U . . .
C45 C 0.81344(16) 0.48185(13) 0.83607(8) 0.0276(4) Uani 1 1 d . . . . .
C46 C 0.91164(18) 0.43508(14) 0.87904(9) 0.0340(4) Uani 1 1 d . . . . .
C47 C 0.8940(2) 0.40122(16) 0.94556(10) 0.0436(5) Uani 1 1 d . . . . .
H47 H 0.9588 0.3685 0.9756 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7856(2) 0.41399(17) 0.96869(10) 0.0457(5) Uani 1 1 d . . . . .
H48 H 0.7761 0.3915 1.0142 0.055 Uiso 1 1 calc R U . . .
C49 C 0.6911(2) 0.45941(16) 0.92573(9) 0.0392(5) Uani 1 1 d . . . . .
H49 H 0.6164 0.4673 0.9421 0.047 Uiso 1 1 calc R U . . .
C50 C 0.70193(17) 0.49441(14) 0.85846(9) 0.0307(4) Uani 1 1 d . . . . .
C51 C 1.03355(18) 0.41943(16) 0.85645(10) 0.0389(5) Uani 1 1 d . . . . .
H51 H 1.0302 0.4580 0.8089 0.047 Uiso 1 1 calc R U . . .
C52 C 1.11175(19) 0.46007(19) 0.89184(11) 0.0487(6) Uani 1 1 d . . . . .
H52A H 1.0789 0.5328 0.8852 0.073 Uiso 1 1 calc R U . . .
H52B H 1.1885 0.4514 0.8745 0.073 Uiso 1 1 calc R U . . .
H52C H 1.1179 0.4220 0.9385 0.073 Uiso 1 1 calc R U . . .
C53 C 1.0874(2) 0.3060(2) 0.86604(15) 0.0649(7) Uani 1 1 d . . . . .
H53A H 1.0898 0.2665 0.9123 0.097 Uiso 1 1 calc R U . . .
H53B H 1.1658 0.2986 0.8510 0.097 Uiso 1 1 calc R U . . .
H53C H 1.0408 0.2807 0.8409 0.097 Uiso 1 1 calc R U . . .
C54 C 0.59423(16) 0.54150(14) 0.81326(9) 0.0314(4) Uani 1 1 d . . . . .
H54 H 0.6191 0.5591 0.7676 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5195(2) 0.4646(2) 0.82135(13) 0.0577(7) Uani 1 1 d . . . . .
H55A H 0.5629 0.4051 0.8103 0.087 Uiso 1 1 calc R U . . .
H55B H 0.4498 0.4967 0.7924 0.087 Uiso 1 1 calc R U . . .
H55C H 0.4978 0.4427 0.8665 0.087 Uiso 1 1 calc R U . . .
C56 C 0.5255(2) 0.63993(18) 0.82321(12) 0.0493(6) Uani 1 1 d . . . . .
H56A H 0.4951 0.6241 0.8666 0.074 Uiso 1 1 calc R U . . .
H56B H 0.4615 0.6719 0.7902 0.074 Uiso 1 1 calc R U . . .
H56C H 0.5758 0.6870 0.8193 0.074 Uiso 1 1 calc R U . . .
C57 C 0.76044(13) 0.77518(12) 0.73374(8) 0.0207(3) Uani 1 1 d . . . . .
C58 C 0.98282(14) 0.52974(13) 0.66157(8) 0.0243(4) Uani 1 1 d . . . . .
C59 C 0.63296(16) 0.87149(14) 0.63625(8) 0.0279(4) Uani 1 1 d . . . . .
H59 H 0.6989 0.8450 0.6124 0.034 Uiso 1 1 calc R U . . .
C60 C 0.5879(2) 0.98496(16) 0.60062(10) 0.0475(6) Uani 1 1 d . . . . .
H60A H 0.5309 1.0148 0.6264 0.071 Uiso 1 1 calc R U . . .
H60B H 0.5518 0.9943 0.5583 0.071 Uiso 1 1 calc R U . . .
H60C H 0.6520 1.0190 0.5942 0.071 Uiso 1 1 calc R U . . .
C61 C 0.54094(17) 0.81270(17) 0.63689(11) 0.0409(5) Uani 1 1 d . . . . .
H61A H 0.5704 0.7408 0.6627 0.061 Uiso 1 1 calc R U . . .
H61B H 0.5209 0.8175 0.5922 0.061 Uiso 1 1 calc R U . . .
H61C H 0.4722 0.8420 0.6561 0.061 Uiso 1 1 calc R U . . .
C62 C 0.88360(15) 0.71574(13) 0.83516(8) 0.0251(4) Uani 1 1 d . . . . .
H62 H 0.9156 0.6565 0.8193 0.030 Uiso 1 1 calc R U . . .
C63 C 0.97594(16) 0.77501(15) 0.83223(10) 0.0330(4) Uani 1 1 d . . . . .
H63A H 0.9988 0.7986 0.7874 0.049 Uiso 1 1 calc R U . . .
H63B H 1.0431 0.7305 0.8605 0.049 Uiso 1 1 calc R U . . .
H63C H 0.9454 0.8341 0.8469 0.049 Uiso 1 1 calc R U . . .
C64 C 0.84918(17) 0.67481(15) 0.90462(9) 0.0335(4) Uani 1 1 d . . . . .
H64A H 0.8200 0.7319 0.9214 0.050 Uiso 1 1 calc R U . . .
H64B H 0.9165 0.6283 0.9319 0.050 Uiso 1 1 calc R U . . .
H64C H 0.7889 0.6379 0.9053 0.050 Uiso 1 1 calc R U . . .
C65 C 1.08177(15) 0.65944(14) 0.67391(9) 0.0288(4) Uani 1 1 d . . . . .
H65 H 1.1293 0.6409 0.6392 0.035 Uiso 1 1 calc R U . . .
C66 C 1.04121(18) 0.77551(15) 0.65299(11) 0.0386(5) Uani 1 1 d . . . . .
H66A H 0.9999 0.8005 0.6102 0.058 Uiso 1 1 calc R U . . .
H66B H 1.1080 0.8056 0.6505 0.058 Uiso 1 1 calc R U . . .
H66C H 0.9897 0.7951 0.6848 0.058 Uiso 1 1 calc R U . . .
C67 C 1.15725(16) 0.61936(16) 0.73689(10) 0.0348(4) Uani 1 1 d . . . . .
H67A H 1.1141 0.6411 0.7709 0.052 Uiso 1 1 calc R U . . .
H67B H 1.2264 0.6467 0.7297 0.052 Uiso 1 1 calc R U . . .
H67C H 1.1798 0.5445 0.7505 0.052 Uiso 1 1 calc R U . . .
C68 C 1.18652(15) 0.45030(15) 0.64616(10) 0.0355(4) Uani 1 1 d . . . . .
H68 H 1.2112 0.4933 0.6695 0.043 Uiso 1 1 calc R U . . .
C69 C 1.21709(18) 0.48361(18) 0.57549(11) 0.0446(5) Uani 1 1 d . . . . .
H69A H 1.1832 0.4477 0.5516 0.067 Uiso 1 1 calc R U . . .
H69B H 1.3010 0.4671 0.5732 0.067 Uiso 1 1 calc R U . . .
H69C H 1.1868 0.5575 0.5560 0.067 Uiso 1 1 calc R U . . .
C70 C 1.24261(19) 0.33813(18) 0.67967(13) 0.0512(6) Uani 1 1 d . . . . .
H70A H 1.2207 0.3179 0.7249 0.077 Uiso 1 1 calc R U . . .
H70B H 1.3266 0.3276 0.6789 0.077 Uiso 1 1 calc R U . . .
H70C H 1.2168 0.2966 0.6569 0.077 Uiso 1 1 calc R U . . .
N1 N 0.70563(12) 1.02223(11) 0.77959(7) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.53538(12) 0.93437(10) 0.81693(6) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.76966(11) 0.61094(10) 0.64204(6) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.82637(12) 0.51958(10) 0.76671(7) 0.0235(3) Uani 1 1 d . . . . .
N5 N 0.67667(12) 0.85664(10) 0.70231(6) 0.0222(3) Uani 1 1 d . . . . .
N6 N 0.78270(12) 0.78096(10) 0.79289(6) 0.0216(3) Uani 1 1 d . . . . .
N7 N 0.98124(12) 0.61429(11) 0.67959(7) 0.0252(3) Uani 1 1 d . . . . .
N8 N 1.06157(13) 0.46154(12) 0.64784(8) 0.0316(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8255(14) . ?
Al1 N2 1.8256(15) . ?
Al1 N6 1.9125(15) . ?
Al1 N5 1.9358(14) . ?
Al1 C57 2.3709(17) . ?
Al2 N3 1.8250(14) . ?
Al2 N7 1.8876(15) . ?
Al2 N4 1.9784(15) . ?
Al2 C57 2.0371(17) . ?
Al2 C29 2.4436(17) . ?
C1 C2 1.344(2) . ?
C1 N1 1.434(2) . ?
C1 C3 1.508(2) . ?
C2 N2 1.436(2) . ?
C2 C4 1.508(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.404(3) . ?
C5 C6 1.420(3) . ?
C5 N1 1.428(2) . ?
C6 C7 1.392(3) . ?
C6 C11 1.522(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.515(3) . ?
C11 C12 1.523(3) . ?
C11 C13 1.529(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.489(3) . ?
C14 C16 1.519(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(2) . ?
C17 C22 1.409(2) . ?
C17 N2 1.435(2) . ?
C18 C19 1.393(2) . ?
C18 C23 1.524(2) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.514(2) . ?
C23 C24 1.527(3) . ?
C23 C25 1.531(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.527(3) . ?
C26 C27 1.529(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.498(2) . ?
C29 C31 1.518(2) . ?
C29 C30 1.536(2) . ?
C29 C58 1.596(2) . ?
C30 N4 1.316(2) . ?
C30 C32 1.457(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.414(2) . ?
C33 C38 1.418(2) . ?
C33 N3 1.429(2) . ?
C34 C35 1.391(2) . ?
C34 C39 1.517(3) . ?
C35 C36 1.378(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.364(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(2) . ?
C37 H37 0.9500 . ?
C38 C42 1.518(3) . ?
C39 C40 1.527(3) . ?
C39 C41 1.539(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.536(3) . ?
C42 C44 1.539(3) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.401(3) . ?
C45 C46 1.407(3) . ?
C45 N4 1.448(2) . ?
C46 C47 1.399(3) . ?
C46 C51 1.518(3) . ?
C47 C48 1.374(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(3) . ?
C49 H49 0.9500 . ?
C50 C54 1.518(3) . ?
C51 C52 1.532(3) . ?
C51 C53 1.537(3) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.526(3) . ?
C54 C55 1.529(3) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N5 1.342(2) . ?
C57 N6 1.347(2) . ?
C58 N8 1.290(2) . ?
C58 N7 1.370(2) . ?
C59 N5 1.469(2) . ?
C59 C60 1.520(3) . ?
C59 C61 1.522(3) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N6 1.464(2) . ?
C62 C64 1.521(2) . ?
C62 C63 1.522(2) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N7 1.471(2) . ?
C65 C66 1.524(3) . ?
C65 C67 1.525(3) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N8 1.465(2) . ?
C68 C70 1.519(3) . ?
C68 C69 1.520(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N1 Al1 N2 91.23(6) . . ?
N1 Al1 N6 120.97(7) . . ?
N2 Al1 N6 129.66(6) . . ?
N1 Al1 N5 126.92(7) . . ?
N2 Al1 N5 123.39(6) . . ?
N6 Al1 N5 69.06(6) . . ?
N1 Al1 C57 132.66(6) . . ?
N2 Al1 C57 136.11(6) . . ?
N6 Al1 C57 34.60(5) . . ?
N5 Al1 C57 34.46(5) . . ?
N3 Al2 N7 92.64(6) . . ?
N3 Al2 N4 87.35(6) . . ?
N7 Al2 N4 95.61(6) . . ?
N3 Al2 C57 129.37(7) . . ?
N7 Al2 C57 127.20(6) . . ?
N4 Al2 C57 114.06(7) . . ?
N3 Al2 C29 37.68(6) . . ?
N7 Al2 C29 67.41(6) . . ?
N4 Al2 C29 64.10(6) . . ?
C57 Al2 C29 164.77(6) . . ?
C2 C1 N1 116.20(14) . . ?
C2 C1 C3 124.49(16) . . ?
N1 C1 C3 118.62(15) . . ?
C1 C2 N2 116.09(15) . . ?
C1 C2 C4 123.98(15) . . ?
N2 C2 C4 119.90(14) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.57(16) . . ?
C10 C5 N1 119.35(16) . . ?
C6 C5 N1 121.08(16) . . ?
C7 C6 C5 119.02(18) . . ?
C7 C6 C11 117.71(18) . . ?
C5 C6 C11 123.26(16) . . ?
C8 C7 C6 121.22(19) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.95(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 121.18(19) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 119.01(18) . . ?
C9 C10 C14 119.96(17) . . ?
C5 C10 C14 120.98(16) . . ?
C6 C11 C12 112.45(19) . . ?
C6 C11 C13 112.4(2) . . ?
C12 C11 C13 107.79(19) . . ?
C6 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 110.80(18) . . ?
C15 C14 C16 110.6(2) . . ?
C10 C14 C16 113.67(18) . . ?
C15 C14 H14 107.1 . . ?
C10 C14 H14 107.1 . . ?
C16 C14 H14 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.18(15) . . ?
C18 C17 N2 119.78(14) . . ?
C22 C17 N2 119.92(15) . . ?
C19 C18 C17 118.71(16) . . ?
C19 C18 C23 120.60(16) . . ?
C17 C18 C23 120.66(15) . . ?
C20 C19 C18 121.11(17) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.87(18) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.00(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 118.57(16) . . ?
C21 C22 C26 119.93(16) . . ?
C17 C22 C26 121.50(16) . . ?
C18 C23 C24 115.00(15) . . ?
C18 C23 C25 112.35(16) . . ?
C24 C23 C25 109.52(16) . . ?
C18 C23 H23 106.5 . . ?
C24 C23 H23 106.5 . . ?
C25 C23 H23 106.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 112.07(18) . . ?
C22 C26 C27 112.31(18) . . ?
C28 C26 C27 110.62(18) . . ?
C22 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C31 114.77(13) . . ?
N3 C29 C30 105.01(13) . . ?
C31 C29 C30 113.79(14) . . ?
N3 C29 C58 109.43(13) . . ?
C31 C29 C58 110.30(13) . . ?
C30 C29 C58 102.77(12) . . ?
N3 C29 Al2 48.15(7) . . ?
C31 C29 Al2 162.34(12) . . ?
C30 C29 Al2 79.02(9) . . ?
C58 C29 Al2 76.74(9) . . ?
N4 C30 C32 125.34(16) . . ?
N4 C30 C29 112.90(14) . . ?
C32 C30 C29 121.76(15) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.45(15) . . ?
C34 C33 N3 121.34(14) . . ?
C38 C33 N3 120.11(15) . . ?
C35 C34 C33 119.25(17) . . ?
C35 C34 C39 118.28(16) . . ?
C33 C34 C39 122.45(15) . . ?
C36 C35 C34 122.17(18) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C35 118.78(17) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 122.06(17) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 119.29(16) . . ?
C37 C38 C42 117.18(16) . . ?
C33 C38 C42 123.53(15) . . ?
C34 C39 C40 110.62(16) . . ?
C34 C39 C41 113.37(17) . . ?
C40 C39 C41 109.83(17) . . ?
C34 C39 H39 107.6 . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C43 111.56(17) . . ?
C38 C42 C44 111.46(17) . . ?
C43 C42 C44 108.56(16) . . ?
C38 C42 H42 108.4 . . ?
C43 C42 H42 108.4 . . ?
C44 C42 H42 108.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 121.80(16) . . ?
C50 C45 N4 118.32(15) . . ?
C46 C45 N4 119.87(17) . . ?
C47 C46 C45 117.39(19) . . ?
C47 C46 C51 119.42(18) . . ?
C45 C46 C51 123.20(17) . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C47 119.66(19) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.7(2) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 117.57(18) . . ?
C49 C50 C54 119.38(18) . . ?
C45 C50 C54 123.04(16) . . ?
C46 C51 C52 111.97(18) . . ?
C46 C51 C53 111.52(19) . . ?
C52 C51 C53 108.95(18) . . ?
C46 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C56 111.88(16) . . ?
C50 C54 C55 110.69(17) . . ?
C56 C54 C55 110.99(19) . . ?
C50 C54 H54 107.7 . . ?
C56 C54 H54 107.7 . . ?
C55 C54 H54 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 N6 108.46(14) . . ?
N5 C57 Al2 125.99(11) . . ?
N6 C57 Al2 125.13(12) . . ?
N5 C57 Al1 54.73(8) . . ?
N6 C57 Al1 53.74(8) . . ?
Al2 C57 Al1 174.04(8) . . ?
N8 C58 N7 135.33(16) . . ?
N8 C58 C29 113.61(14) . . ?
N7 C58 C29 111.02(14) . . ?
N5 C59 C60 109.69(14) . . ?
N5 C59 C61 111.86(15) . . ?
C60 C59 C61 111.22(16) . . ?
N5 C59 H59 108.0 . . ?
C60 C59 H59 108.0 . . ?
C61 C59 H59 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 C64 110.23(14) . . ?
N6 C62 C63 110.25(14) . . ?
C64 C62 C63 110.77(14) . . ?
N6 C62 H62 108.5 . . ?
C64 C62 H62 108.5 . . ?
C63 C62 H62 108.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C66 109.42(14) . . ?
N7 C65 C67 112.34(15) . . ?
C66 C65 C67 110.63(15) . . ?
N7 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C70 107.25(17) . . ?
N8 C68 C69 108.39(16) . . ?
C70 C68 C69 110.76(18) . . ?
N8 C68 H68 110.1 . . ?
C70 C68 H68 110.1 . . ?
C69 C68 H68 110.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C5 N1 C1 117.69(13) . . ?
C5 N1 Al1 131.55(11) . . ?
C1 N1 Al1 107.72(10) . . ?
C17 N2 C2 114.73(13) . . ?
C17 N2 Al1 137.49(11) . . ?
C2 N2 Al1 107.78(10) . . ?
C33 N3 C29 119.51(12) . . ?
C33 N3 Al2 142.32(11) . . ?
C29 N3 Al2 94.17(9) . . ?
C30 N4 C45 120.54(14) . . ?
C30 N4 Al2 103.94(11) . . ?
C45 N4 Al2 135.52(11) . . ?
C57 N5 C59 121.25(14) . . ?
C57 N5 Al1 90.82(10) . . ?
C59 N5 Al1 147.93(11) . . ?
C57 N6 C62 122.88(14) . . ?
C57 N6 Al1 91.67(10) . . ?
C62 N6 Al1 143.66(11) . . ?
C58 N7 C65 121.92(14) . . ?
C58 N7 Al2 104.43(11) . . ?
C65 N7 Al2 133.45(11) . . ?
C58 N8 C68 130.25(16) . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.053


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1990580'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85.50 H128 Al2 N8'
_chemical_formula_weight         1321.91

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

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

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

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

_cell_length_a                   12.9012(10)
_cell_length_b                   15.4561(13)
_cell_length_c                   22.3126(17)
_cell_angle_alpha                100.431(3)
_cell_angle_beta                 95.380(3)
_cell_angle_gamma                110.218(3)
_cell_volume                     4046.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.18

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             1446
_exptl_transmission_factor_min   0.6371
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            32443
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_full        23.500
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             11343
_reflns_number_gt                8287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 282 29 ' '
2 0.016 0.729 0.463 8 0 ' '
3 0.500 1.000 0.500 296 29 ' '
4 0.288 0.544 0.092 9 0 ' '
5 0.330 0.718 0.148 10 0 ' '
6 0.353 0.902 0.066 7 0 ' '
7 0.647 0.098 0.934 7 0 ' '
8 0.669 0.281 0.852 10 0 ' '
9 0.711 0.456 0.907 10 0 ' '
10 0.983 0.271 0.537 8 0 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+4.3046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11343
_refine_ls_number_parameters     852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.30455(6) 0.77813(6) 0.77841(4) 0.0280(2) Uani 1 1 d . . . . .
Al2 Al 0.24098(6) 0.47314(6) 0.75374(4) 0.0267(2) Uani 1 1 d . . . . .
C1 C 0.2481(2) 0.9267(2) 0.79572(14) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.3566(2) 0.9588(2) 0.82298(14) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.1724(3) 0.9819(2) 0.80468(17) 0.0521(9) Uani 1 1 d . . . . .
H3A H 0.1236 0.9591 0.8341 0.078 Uiso 1 1 calc R U . . .
H3B H 0.1263 0.9734 0.7650 0.078 Uiso 1 1 calc R U . . .
H3C H 0.2179 1.0493 0.8208 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4158(3) 1.0507(2) 0.86950(16) 0.0511(9) Uani 1 1 d . . . . .
H4A H 0.4760 1.0923 0.8525 0.077 Uiso 1 1 calc R U . . .
H4B H 0.4476 1.0386 0.9073 0.077 Uiso 1 1 calc R U . . .
H4C H 0.3624 1.0812 0.8792 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0974(2) 0.8002(2) 0.71854(14) 0.0365(7) Uani 1 1 d . . . . .
C6 C 0.0959(2) 0.8099(2) 0.65711(14) 0.0401(8) Uani 1 1 d . . . . .
C7 C -0.0076(3) 0.7763(2) 0.61762(16) 0.0497(9) Uani 1 1 d . . . . .
H7 H -0.0092 0.7825 0.5760 0.060 Uiso 1 1 calc R U . . .
C8 C -0.1062(3) 0.7352(2) 0.63715(17) 0.0518(9) Uani 1 1 d . . . . .
H8 H -0.1750 0.7113 0.6091 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1051(3) 0.7286(2) 0.69747(17) 0.0491(9) Uani 1 1 d . . . . .
H9 H -0.1741 0.7014 0.7112 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0047(2) 0.7609(2) 0.73935(15) 0.0398(8) Uani 1 1 d . . . . .
C11 C 0.2020(3) 0.8602(2) 0.63390(15) 0.0479(8) Uani 1 1 d . . . . .
H11 H 0.2659 0.8557 0.6604 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2025(3) 0.8151(3) 0.56691(16) 0.0709(12) Uani 1 1 d . . . . .
H12A H 0.1783 0.7463 0.5615 0.106 Uiso 1 1 calc R U . . .
H12B H 0.2784 0.8404 0.5575 0.106 Uiso 1 1 calc R U . . .
H12C H 0.1510 0.8298 0.5389 0.106 Uiso 1 1 calc R U . . .
C13 C 0.2221(3) 0.9656(3) 0.6414(2) 0.0689(11) Uani 1 1 d . . . . .
H13A H 0.1596 0.9725 0.6167 0.103 Uiso 1 1 calc R U . . .
H13B H 0.2920 0.9974 0.6271 0.103 Uiso 1 1 calc R U . . .
H13C H 0.2274 0.9944 0.6850 0.103 Uiso 1 1 calc R U . . .
C14 C -0.0096(3) 0.7545(2) 0.80566(16) 0.0490(9) Uani 1 1 d . . . . .
H14 H 0.0667 0.7930 0.8302 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0922(3) 0.7954(3) 0.83342(18) 0.0677(11) Uani 1 1 d . . . . .
H15A H -0.0723 0.8610 0.8294 0.102 Uiso 1 1 calc R U . . .
H15B H -0.0884 0.7937 0.8772 0.102 Uiso 1 1 calc R U . . .
H15C H -0.1685 0.7576 0.8113 0.102 Uiso 1 1 calc R U . . .
C16 C -0.0377(3) 0.6520(3) 0.81213(19) 0.0661(11) Uani 1 1 d . . . . .
H16A H -0.1095 0.6113 0.7858 0.099 Uiso 1 1 calc R U . . .
H16B H -0.0429 0.6492 0.8553 0.099 Uiso 1 1 calc R U . . .
H16C H 0.0214 0.6301 0.7994 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5331(2) 0.9358(2) 0.81499(13) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.6056(2) 0.9118(2) 0.85524(14) 0.0362(7) Uani 1 1 d . . . . .
C19 C 0.7200(3) 0.9558(3) 0.85958(16) 0.0508(9) Uani 1 1 d . . . . .
H19 H 0.7687 0.9380 0.8851 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7656(3) 1.0247(3) 0.82783(18) 0.0622(11) Uani 1 1 d . . . . .
H20 H 0.8445 1.0563 0.8331 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6953(3) 1.0469(3) 0.78854(16) 0.0528(9) Uani 1 1 d . . . . .
H21 H 0.7268 1.0944 0.7667 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5794(2) 1.0020(2) 0.77982(14) 0.0384(7) Uani 1 1 d . . . . .
C23 C 0.5604(2) 0.8439(2) 0.89550(14) 0.0395(8) Uani 1 1 d . . . . .
H23 H 0.4838 0.7993 0.8742 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5483(3) 0.8970(3) 0.95675(17) 0.0707(12) Uani 1 1 d . . . . .
H24A H 0.6213 0.9452 0.9772 0.106 Uiso 1 1 calc R U . . .
H24B H 0.5210 0.8526 0.9831 0.106 Uiso 1 1 calc R U . . .
H24C H 0.4947 0.9277 0.9496 0.106 Uiso 1 1 calc R U . . .
C25 C 0.6312(3) 0.7847(3) 0.90499(19) 0.0633(11) Uani 1 1 d . . . . .
H25A H 0.6401 0.7530 0.8647 0.095 Uiso 1 1 calc R U . . .
H25B H 0.5938 0.7370 0.9275 0.095 Uiso 1 1 calc R U . . .
H25C H 0.7050 0.8259 0.9289 0.095 Uiso 1 1 calc R U . . .
C26 C 0.5091(3) 1.0233(2) 0.73023(14) 0.0432(8) Uani 1 1 d . . . . .
H26 H 0.4286 0.9940 0.7343 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5236(3) 0.9779(3) 0.66655(15) 0.0561(9) Uani 1 1 d . . . . .
H27A H 0.6030 1.0025 0.6626 0.084 Uiso 1 1 calc R U . . .
H27B H 0.4797 0.9929 0.6346 0.084 Uiso 1 1 calc R U . . .
H27C H 0.4976 0.9090 0.6616 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5373(4) 1.1290(3) 0.7354(2) 0.0811(13) Uani 1 1 d . . . . .
H28A H 0.5289 1.1583 0.7765 0.122 Uiso 1 1 calc R U . . .
H28B H 0.4863 1.1380 0.7038 0.122 Uiso 1 1 calc R U . . .
H28C H 0.6147 1.1586 0.7291 0.122 Uiso 1 1 calc R U . . .
C29 C 0.1760(2) 0.30264(19) 0.75634(13) 0.0321(7) Uani 1 1 d . . . . .
C30 C 0.2739(2) 0.3142(2) 0.71987(13) 0.0319(7) Uani 1 1 d . . . . .
C31 C 0.1434(3) 0.2148(2) 0.78272(14) 0.0396(7) Uani 1 1 d . . . . .
H31A H 0.2062 0.2191 0.8130 0.059 Uiso 1 1 calc R U . . .
H31B H 0.1248 0.1585 0.7492 0.059 Uiso 1 1 calc R U . . .
H31C H 0.0781 0.2102 0.8030 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3074(3) 0.2429(2) 0.69900(15) 0.0446(8) Uani 1 1 d . . . . .
H32A H 0.3667 0.2528 0.6757 0.054 Uiso 1 1 calc R U . . .
H32B H 0.2717 0.1825 0.7075 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1920(2) 0.3839(2) 0.86691(13) 0.0366(7) Uani 1 1 d . . . . .
C34 C 0.0924(3) 0.3839(2) 0.88898(14) 0.0441(8) Uani 1 1 d . . . . .
C35 C 0.0812(3) 0.3727(3) 0.94900(16) 0.0605(10) Uani 1 1 d . . . . .
H35 H 0.0141 0.3715 0.9638 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1644(4) 0.3635(3) 0.98707(18) 0.0727(12) Uani 1 1 d . . . . .
H36 H 0.1552 0.3566 1.0279 0.087 Uiso 1 1 calc R U . . .
C37 C 0.2612(3) 0.3643(3) 0.96607(16) 0.0613(11) Uani 1 1 d . . . . .
H37 H 0.3188 0.3587 0.9930 0.074 Uiso 1 1 calc R U . . .
C38 C 0.2774(3) 0.3732(2) 0.90632(14) 0.0436(8) Uani 1 1 d . . . . .
C39 C -0.0038(2) 0.3930(2) 0.84954(15) 0.0458(8) Uani 1 1 d . . . . .
H39 H 0.0266 0.4220 0.8152 0.055 Uiso 1 1 calc R U . . .
C40 C -0.0960(3) 0.2969(3) 0.82029(18) 0.0615(10) Uani 1 1 d . . . . .
H40A H -0.0658 0.2582 0.7928 0.092 Uiso 1 1 calc R U . . .
H40B H -0.1577 0.3060 0.7965 0.092 Uiso 1 1 calc R U . . .
H40C H -0.1238 0.2647 0.8529 0.092 Uiso 1 1 calc R U . . .
C41 C -0.0570(3) 0.4572(3) 0.88506(18) 0.0614(10) Uani 1 1 d . . . . .
H41A H -0.0978 0.4257 0.9148 0.092 Uiso 1 1 calc R U . . .
H41B H -0.1089 0.4694 0.8558 0.092 Uiso 1 1 calc R U . . .
H41C H 0.0020 0.5173 0.9071 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3847(3) 0.3710(2) 0.88499(16) 0.0491(9) Uani 1 1 d . . . . .
H42 H 0.3724 0.3615 0.8390 0.059 Uiso 1 1 calc R U . . .
C43 C 0.4835(3) 0.4634(3) 0.91097(16) 0.0585(10) Uani 1 1 d . . . . .
H43A H 0.4678 0.5151 0.8973 0.088 Uiso 1 1 calc R U . . .
H43B H 0.5508 0.4584 0.8961 0.088 Uiso 1 1 calc R U . . .
H43C H 0.4958 0.4764 0.9562 0.088 Uiso 1 1 calc R U . . .
C44 C 0.4148(4) 0.2887(3) 0.9001(2) 0.0925(15) Uani 1 1 d . . . . .
H44A H 0.4360 0.2996 0.9450 0.139 Uiso 1 1 calc R U . . .
H44B H 0.4778 0.2845 0.8800 0.139 Uiso 1 1 calc R U . . .
H44C H 0.3499 0.2293 0.8851 0.139 Uiso 1 1 calc R U . . .
C45 C 0.4004(2) 0.4212(2) 0.67005(13) 0.0312(7) Uani 1 1 d . . . . .
C46 C 0.3652(2) 0.4024(2) 0.60579(13) 0.0355(7) Uani 1 1 d . . . . .
C47 C 0.4466(3) 0.4204(2) 0.56808(15) 0.0446(8) Uani 1 1 d . . . . .
H47 H 0.4239 0.4092 0.5247 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5591(3) 0.4542(2) 0.59205(17) 0.0523(9) Uani 1 1 d . . . . .
H48 H 0.6134 0.4671 0.5656 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5918(3) 0.4688(2) 0.65395(17) 0.0496(9) Uani 1 1 d . . . . .
H49 H 0.6694 0.4914 0.6703 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5146(2) 0.4516(2) 0.69399(15) 0.0390(8) Uani 1 1 d . . . . .
C51 C 0.2429(3) 0.3576(2) 0.57619(14) 0.0422(8) Uani 1 1 d . . . . .
H51 H 0.1970 0.3554 0.6100 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2085(3) 0.4128(3) 0.53289(16) 0.0541(9) Uani 1 1 d . . . . .
H52A H 0.2263 0.4781 0.5555 0.081 Uiso 1 1 calc R U . . .
H52B H 0.1278 0.3827 0.5173 0.081 Uiso 1 1 calc R U . . .
H52C H 0.2495 0.4130 0.4981 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2156(3) 0.2556(2) 0.54053(16) 0.0565(9) Uani 1 1 d . . . . .
H53A H 0.2612 0.2558 0.5078 0.085 Uiso 1 1 calc R U . . .
H53B H 0.1360 0.2270 0.5221 0.085 Uiso 1 1 calc R U . . .
H53C H 0.2321 0.2188 0.5689 0.085 Uiso 1 1 calc R U . . .
C54 C 0.5561(2) 0.4628(2) 0.76231(15) 0.0428(8) Uani 1 1 d . . . . .
H54 H 0.4891 0.4382 0.7824 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6288(4) 0.4048(3) 0.7708(2) 0.0877(14) Uani 1 1 d . . . . .
H55A H 0.5859 0.3380 0.7512 0.132 Uiso 1 1 calc R U . . .
H55B H 0.6518 0.4113 0.8151 0.132 Uiso 1 1 calc R U . . .
H55C H 0.6955 0.4278 0.7518 0.132 Uiso 1 1 calc R U . . .
C56 C 0.6194(4) 0.5650(3) 0.79447(19) 0.0822(13) Uani 1 1 d . . . . .
H56A H 0.6794 0.5934 0.7720 0.123 Uiso 1 1 calc R U . . .
H56B H 0.6520 0.5690 0.8368 0.123 Uiso 1 1 calc R U . . .
H56C H 0.5680 0.5992 0.7955 0.123 Uiso 1 1 calc R U . . .
C57 C 0.2848(2) 0.6175(2) 0.76931(13) 0.0282(6) Uani 1 1 d . . . . .
C58 C 0.0828(2) 0.3065(2) 0.70658(13) 0.0326(7) Uani 1 1 d . . . . .
C59 C 0.2366(2) 0.6502(2) 0.87610(13) 0.0346(7) Uani 1 1 d . . . . .
H59 H 0.1629 0.5960 0.8678 0.041 Uiso 1 1 calc R U . . .
C60 C 0.2259(3) 0.7375(2) 0.91544(13) 0.0445(8) Uani 1 1 d . . . . .
H60A H 0.1636 0.7505 0.8944 0.053 Uiso 1 1 calc R U . . .
H60B H 0.2958 0.7929 0.9191 0.053 Uiso 1 1 calc R U . . .
C61 C 0.2041(3) 0.7253(3) 0.98022(15) 0.0641(11) Uani 1 1 d . . . . .
H61A H 0.2032 0.7851 1.0047 0.077 Uiso 1 1 calc R U . . .
H61B H 0.1296 0.6752 0.9769 0.077 Uiso 1 1 calc R U . . .
C62 C 0.2928(3) 0.6989(3) 1.01330(15) 0.0608(10) Uani 1 1 d . . . . .
H62A H 0.2731 0.6866 1.0536 0.073 Uiso 1 1 calc R U . . .
H62B H 0.3660 0.7522 1.0213 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3018(3) 0.6114(3) 0.97444(15) 0.0575(10) Uani 1 1 d . . . . .
H63A H 0.2310 0.5567 0.9703 0.069 Uiso 1 1 calc R U . . .
H63B H 0.3629 0.5973 0.9956 0.069 Uiso 1 1 calc R U . . .
C64 C 0.3249(3) 0.6244(2) 0.91063(14) 0.0420(8) Uani 1 1 d . . . . .
H64A H 0.3273 0.5650 0.8863 0.050 Uiso 1 1 calc R U . . .
H64B H 0.3993 0.6750 0.9147 0.050 Uiso 1 1 calc R U . . .
C65 C 0.3829(2) 0.6530(2) 0.67945(13) 0.0327(7) Uani 1 1 d . . . . .
H65 H 0.3715 0.5842 0.6699 0.039 Uiso 1 1 calc R U . . .
C66 C 0.5075(2) 0.7122(2) 0.70136(15) 0.0455(8) Uani 1 1 d . . . . .
H66A H 0.5170 0.7793 0.7160 0.055 Uiso 1 1 calc R U . . .
H66B H 0.5349 0.6911 0.7369 0.055 Uiso 1 1 calc R U . . .
C67 C 0.5793(3) 0.7053(3) 0.65151(19) 0.0654(11) Uani 1 1 d . . . . .
H67A H 0.6574 0.7497 0.6675 0.078 Uiso 1 1 calc R U . . .
H67B H 0.5796 0.6404 0.6412 0.078 Uiso 1 1 calc R U . . .
C68 C 0.5351(3) 0.7289(3) 0.59346(18) 0.0663(12) Uani 1 1 d . . . . .
H68A H 0.5449 0.7966 0.6024 0.080 Uiso 1 1 calc R U . . .
H68B H 0.5788 0.7180 0.5606 0.080 Uiso 1 1 calc R U . . .
C69 C 0.4130(3) 0.6688(3) 0.57108(16) 0.0594(10) Uani 1 1 d . . . . .
H69A H 0.4043 0.6016 0.5579 0.071 Uiso 1 1 calc R U . . .
H69B H 0.3852 0.6881 0.5348 0.071 Uiso 1 1 calc R U . . .
C70 C 0.3431(3) 0.6788(2) 0.62181(13) 0.0411(8) Uani 1 1 d . . . . .
H70A H 0.3471 0.7451 0.6325 0.049 Uiso 1 1 calc R U . . .
H70B H 0.2638 0.6374 0.6059 0.049 Uiso 1 1 calc R U . . .
C71 C 0.0165(2) 0.4075(2) 0.65667(14) 0.0340(7) Uani 1 1 d . . . . .
H71 H 0.0152 0.3657 0.6166 0.041 Uiso 1 1 calc R U . . .
C72 C 0.0613(2) 0.5092(2) 0.64943(15) 0.0395(7) Uani 1 1 d . . . . .
H72A H 0.1397 0.5263 0.6421 0.047 Uiso 1 1 calc R U . . .
H72B H 0.0609 0.5523 0.6880 0.047 Uiso 1 1 calc R U . . .
C73 C -0.0106(3) 0.5209(3) 0.59521(16) 0.0532(9) Uani 1 1 d . . . . .
H73A H 0.0168 0.5883 0.5929 0.064 Uiso 1 1 calc R U . . .
H73B H -0.0031 0.4832 0.5561 0.064 Uiso 1 1 calc R U . . .
C74 C -0.1336(3) 0.4891(3) 0.60225(19) 0.0586(10) Uani 1 1 d . . . . .
H74A H -0.1428 0.5335 0.6374 0.070 Uiso 1 1 calc R U . . .
H74B H -0.1787 0.4909 0.5644 0.070 Uiso 1 1 calc R U . . .
C75 C -0.1771(3) 0.3892(2) 0.61322(17) 0.0522(9) Uani 1 1 d . . . . .
H75A H -0.1775 0.3435 0.5758 0.063 Uiso 1 1 calc R U . . .
H75B H -0.2550 0.3729 0.6211 0.063 Uiso 1 1 calc R U . . .
C76 C -0.1038(2) 0.3816(2) 0.66817(15) 0.0421(8) Uani 1 1 d . . . . .
H76A H -0.1064 0.4248 0.7061 0.051 Uiso 1 1 calc R U . . .
H76B H -0.1326 0.3161 0.6742 0.051 Uiso 1 1 calc R U . . .
C77 C -0.0158(2) 0.1284(2) 0.65150(14) 0.0379(7) Uani 1 1 d . . . . .
H77 H 0.0549 0.1170 0.6615 0.045 Uiso 1 1 calc R U . . .
C78 C -0.1020(3) 0.0785(2) 0.68807(15) 0.0461(8) Uani 1 1 d . . . . .
H78A H -0.1697 0.0938 0.6803 0.055 Uiso 1 1 calc R U . . .
H78B H -0.0710 0.1018 0.7328 0.055 Uiso 1 1 calc R U . . .
C79 C -0.1342(3) -0.0285(2) 0.67036(16) 0.0526(9) Uani 1 1 d . . . . .
H79A H -0.0677 -0.0444 0.6808 0.063 Uiso 1 1 calc R U . . .
H79B H -0.1919 -0.0590 0.6942 0.063 Uiso 1 1 calc R U . . .
C80 C -0.1796(3) -0.0660(2) 0.60167(16) 0.0507(9) Uani 1 1 d . . . . .
H80A H -0.1958 -0.1349 0.5905 0.061 Uiso 1 1 calc R U . . .
H80B H -0.2507 -0.0561 0.5921 0.061 Uiso 1 1 calc R U . . .
C81 C -0.0971(3) -0.0168(2) 0.56392(16) 0.0500(9) Uani 1 1 d . . . . .
H81A H -0.1313 -0.0392 0.5196 0.060 Uiso 1 1 calc R U . . .
H81B H -0.0300 -0.0336 0.5694 0.060 Uiso 1 1 calc R U . . .
C82 C -0.0618(3) 0.0902(2) 0.58244(14) 0.0442(8) Uani 1 1 d . . . . .
H82A H -0.1271 0.1076 0.5720 0.053 Uiso 1 1 calc R U . . .
H82B H -0.0036 0.1198 0.5586 0.053 Uiso 1 1 calc R U . . .
H1 H -0.037(3) 0.247(3) 0.6377(18) 0.077(13) Uiso 1 1 d . . . . .
N1 N 0.20195(18) 0.83090(16) 0.75978(11) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.41417(17) 0.89404(16) 0.81168(10) 0.0301(5) Uani 1 1 d . . . . .
N3 N 0.20765(18) 0.39210(16) 0.80537(10) 0.0308(6) Uani 1 1 d . . . . .
N4 N 0.31846(18) 0.40597(16) 0.71081(10) 0.0296(5) Uani 1 1 d . . . . .
N5 N 0.26565(18) 0.67334(16) 0.81752(10) 0.0301(5) Uani 1 1 d . . . . .
N6 N 0.32107(18) 0.67204(16) 0.72870(10) 0.0290(5) Uani 1 1 d . . . . .
N7 N 0.09155(18) 0.39363(16) 0.70439(10) 0.0310(6) Uani 1 1 d . . . . .
N8 N 0.0085(2) 0.23129(17) 0.66501(12) 0.0395(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.825(2) . ?
Al1 N1 1.832(2) . ?
Al1 N6 1.895(2) . ?
Al1 N5 1.915(2) . ?
Al1 C57 2.375(3) . ?
Al2 N3 1.823(2) . ?
Al2 N4 1.879(2) . ?
Al2 N7 1.978(2) . ?
Al2 C57 2.057(3) . ?
C1 C2 1.351(4) . ?
C1 N1 1.436(4) . ?
C1 C3 1.508(4) . ?
C2 N2 1.441(3) . ?
C2 C4 1.498(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.405(4) . ?
C5 C10 1.408(4) . ?
C5 N1 1.434(3) . ?
C6 C7 1.402(4) . ?
C6 C11 1.513(4) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.507(4) . ?
C11 C12 1.532(5) . ?
C11 C13 1.533(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.534(5) . ?
C14 C15 1.538(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.406(4) . ?
C17 C18 1.422(4) . ?
C17 N2 1.433(3) . ?
C18 C19 1.381(4) . ?
C18 C23 1.505(4) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.518(4) . ?
C23 C24 1.513(5) . ?
C23 C25 1.526(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.525(4) . ?
C26 C28 1.526(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.501(3) . ?
C29 C31 1.519(4) . ?
C29 C30 1.542(4) . ?
C29 C58 1.583(4) . ?
C30 C32 1.342(4) . ?
C30 N4 1.394(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
C33 C38 1.418(4) . ?
C33 C34 1.418(4) . ?
C33 N3 1.428(4) . ?
C34 C35 1.395(4) . ?
C34 C39 1.516(4) . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(5) . ?
C37 H37 0.9500 . ?
C38 C42 1.514(5) . ?
C39 C40 1.527(4) . ?
C39 C41 1.539(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.518(5) . ?
C42 C44 1.536(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.399(4) . ?
C45 C46 1.408(4) . ?
C45 N4 1.444(3) . ?
C46 C47 1.391(4) . ?
C46 C51 1.513(4) . ?
C47 C48 1.377(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.360(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(4) . ?
C49 H49 0.9500 . ?
C50 C54 1.526(4) . ?
C51 C52 1.529(4) . ?
C51 C53 1.534(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.505(5) . ?
C54 C55 1.526(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N5 1.351(3) . ?
C57 N6 1.354(3) . ?
C58 N7 1.322(4) . ?
C58 N8 1.343(4) . ?
C59 N5 1.465(3) . ?
C59 C64 1.521(4) . ?
C59 C60 1.528(4) . ?
C59 H59 1.0000 . ?
C60 C61 1.531(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.514(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.515(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N6 1.463(3) . ?
C65 C70 1.510(4) . ?
C65 C66 1.528(4) . ?
C65 H65 1.0000 . ?
C66 C67 1.524(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.505(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.531(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 N7 1.467(3) . ?
C71 C72 1.520(4) . ?
C71 C76 1.522(4) . ?
C71 H71 1.0000 . ?
C72 C73 1.531(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.524(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.523(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.524(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 N8 1.478(4) . ?
C77 C78 1.517(4) . ?
C77 C82 1.527(4) . ?
C77 H77 1.0000 . ?
C78 C79 1.524(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.504(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.520(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N8 H1 0.93(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 92.16(11) . . ?
N2 Al1 N6 126.92(10) . . ?
N1 Al1 N6 126.35(11) . . ?
N2 Al1 N5 125.04(11) . . ?
N1 Al1 N5 120.50(11) . . ?
N6 Al1 N5 69.36(10) . . ?
N2 Al1 C57 136.48(10) . . ?
N1 Al1 C57 131.09(10) . . ?
N6 Al1 C57 34.73(9) . . ?
N5 Al1 C57 34.64(9) . . ?
N3 Al2 N4 91.71(10) . . ?
N3 Al2 N7 85.98(10) . . ?
N4 Al2 N7 95.45(10) . . ?
N3 Al2 C57 131.72(11) . . ?
N4 Al2 C57 124.36(11) . . ?
N7 Al2 C57 116.96(10) . . ?
C2 C1 N1 116.4(2) . . ?
C2 C1 C3 124.3(3) . . ?
N1 C1 C3 119.1(2) . . ?
C1 C2 N2 116.5(3) . . ?
C1 C2 C4 124.9(3) . . ?
N2 C2 C4 118.1(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.3(3) . . ?
C6 C5 N1 120.3(3) . . ?
C10 C5 N1 120.4(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C11 119.6(3) . . ?
C5 C6 C11 121.7(3) . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.1(3) . . ?
C9 C10 C14 118.8(3) . . ?
C5 C10 C14 122.2(3) . . ?
C6 C11 C12 113.0(3) . . ?
C6 C11 C13 110.6(3) . . ?
C12 C11 C13 110.6(3) . . ?
C6 C11 H11 107.5 . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 110.9(3) . . ?
C10 C14 C15 112.6(3) . . ?
C16 C14 C15 110.7(3) . . ?
C10 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.4(3) . . ?
C22 C17 N2 120.8(3) . . ?
C18 C17 N2 119.8(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C23 119.5(3) . . ?
C17 C18 C23 121.5(2) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 C26 118.1(3) . . ?
C17 C22 C26 123.0(3) . . ?
C18 C23 C24 110.0(3) . . ?
C18 C23 C25 112.8(3) . . ?
C24 C23 C25 111.1(3) . . ?
C18 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 109.5(3) . . ?
C22 C26 C28 113.4(3) . . ?
C27 C26 C28 109.6(3) . . ?
C22 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C31 112.4(2) . . ?
N3 C29 C30 107.2(2) . . ?
C31 C29 C30 114.1(2) . . ?
N3 C29 C58 105.2(2) . . ?
C31 C29 C58 115.7(2) . . ?
C30 C29 C58 101.1(2) . . ?
C32 C30 N4 126.0(3) . . ?
C32 C30 C29 122.8(3) . . ?
N4 C30 C29 111.1(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 120.0 . . ?
C30 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 N3 118.9(3) . . ?
C34 C33 N3 121.7(3) . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 C39 118.4(3) . . ?
C33 C34 C39 122.8(3) . . ?
C36 C35 C34 121.6(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 121.9(4) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 118.6(3) . . ?
C37 C38 C42 119.6(3) . . ?
C33 C38 C42 121.8(3) . . ?
C34 C39 C40 112.0(3) . . ?
C34 C39 C41 113.4(3) . . ?
C40 C39 C41 108.4(3) . . ?
C34 C39 H39 107.6 . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C43 112.5(3) . . ?
C38 C42 C44 112.8(3) . . ?
C43 C42 C44 109.4(3) . . ?
C38 C42 H42 107.3 . . ?
C43 C42 H42 107.3 . . ?
C44 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 119.8(3) . . ?
C50 C45 N4 120.2(3) . . ?
C46 C45 N4 119.9(2) . . ?
C47 C46 C45 118.4(3) . . ?
C47 C46 C51 119.0(3) . . ?
C45 C46 C51 122.5(3) . . ?
C48 C47 C46 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.8(3) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 118.9(3) . . ?
C49 C50 C54 119.2(3) . . ?
C45 C50 C54 121.8(3) . . ?
C46 C51 C52 113.3(3) . . ?
C46 C51 C53 110.2(3) . . ?
C52 C51 C53 109.3(3) . . ?
C46 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C50 111.8(3) . . ?
C56 C54 C55 110.1(3) . . ?
C50 C54 C55 111.3(3) . . ?
C56 C54 H54 107.8 . . ?
C50 C54 H54 107.8 . . ?
C55 C54 H54 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 N6 106.6(2) . . ?
N5 C57 Al2 126.3(2) . . ?
N6 C57 Al2 126.4(2) . . ?
N5 C57 Al1 53.72(14) . . ?
N6 C57 Al1 52.88(13) . . ?
Al2 C57 Al1 170.35(13) . . ?
N7 C58 N8 121.0(3) . . ?
N7 C58 C29 113.5(2) . . ?
N8 C58 C29 125.1(3) . . ?
N5 C59 C64 112.2(2) . . ?
N5 C59 C60 107.1(2) . . ?
C64 C59 C60 109.6(2) . . ?
N5 C59 H59 109.3 . . ?
C64 C59 H59 109.3 . . ?
C60 C59 H59 109.3 . . ?
C59 C60 C61 112.4(3) . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C60 111.6(3) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C63 110.3(3) . . ?
C61 C62 H62A 109.6 . . ?
C63 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 111.8(3) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C59 112.3(3) . . ?
C63 C64 H64A 109.1 . . ?
C59 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C59 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N6 C65 C70 110.6(2) . . ?
N6 C65 C66 108.9(2) . . ?
C70 C65 C66 109.0(2) . . ?
N6 C65 H65 109.4 . . ?
C70 C65 H65 109.4 . . ?
C66 C65 H65 109.4 . . ?
C67 C66 C65 113.6(3) . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C66 111.2(3) . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 111.0(3) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 C70 111.3(3) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C65 C70 C69 112.3(3) . . ?
C65 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C65 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
N7 C71 C72 110.6(2) . . ?
N7 C71 C76 113.9(2) . . ?
C72 C71 C76 109.4(2) . . ?
N7 C71 H71 107.5 . . ?
C72 C71 H71 107.5 . . ?
C76 C71 H71 107.5 . . ?
C71 C72 C73 110.4(3) . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
C73 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C74 C73 C72 111.5(3) . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 111.7(3) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C74 C75 C76 110.8(3) . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C75 109.8(3) . . ?
C71 C76 H76A 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C71 C76 H76B 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
N8 C77 C78 111.5(2) . . ?
N8 C77 C82 107.0(2) . . ?
C78 C77 C82 109.4(2) . . ?
N8 C77 H77 109.6 . . ?
C78 C77 H77 109.6 . . ?
C82 C77 H77 109.6 . . ?
C77 C78 C79 111.6(3) . . ?
C77 C78 H78A 109.3 . . ?
C79 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C79 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C80 C79 C78 110.4(3) . . ?
C80 C79 H79A 109.6 . . ?
C78 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
C78 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 111.2(3) . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 C82 112.0(3) . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
C82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C77 111.7(3) . . ?
C81 C82 H82A 109.3 . . ?
C77 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C77 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C5 N1 C1 118.6(2) . . ?
C5 N1 Al1 135.6(2) . . ?
C1 N1 Al1 105.71(17) . . ?
C17 N2 C2 116.3(2) . . ?
C17 N2 Al1 136.23(18) . . ?
C2 N2 Al1 105.51(17) . . ?
C33 N3 C29 118.0(2) . . ?
C33 N3 Al2 145.14(19) . . ?
C29 N3 Al2 96.41(16) . . ?
C30 N4 C45 115.6(2) . . ?
C30 N4 Al2 105.68(17) . . ?
C45 N4 Al2 138.49(18) . . ?
C57 N5 C59 127.5(2) . . ?
C57 N5 Al1 91.63(17) . . ?
C59 N5 Al1 140.61(19) . . ?
C57 N6 C65 126.2(2) . . ?
C57 N6 Al1 92.39(16) . . ?
C65 N6 Al1 138.15(19) . . ?
C58 N7 C71 119.1(2) . . ?
C58 N7 Al2 103.54(17) . . ?
C71 N7 Al2 134.15(19) . . ?
C58 N8 C77 134.5(3) . . ?
C58 N8 H1 113(2) . . ?
C77 N8 H1 112(2) . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.047


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1990581'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C215 H318 Al4 N16 Na2 O4'
_chemical_formula_weight         3344.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.092(3)
_cell_length_b                   17.852(4)
_cell_length_c                   21.332(5)
_cell_angle_alpha                90.530(3)
_cell_angle_beta                 90.050(3)
_cell_angle_gamma                96.922(2)
_cell_volume                     4949.1(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.99

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1826
_exptl_transmission_factor_min   0.4515
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            29251
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.501
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             16660
_reflns_number_gt                10400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+19.7990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16660
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.1938
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.79942(9) 0.81016(7) 0.16590(6) 0.0172(3) Uani 1 1 d . . . . .
Al2 Al 0.65078(9) 0.59808(7) 0.24818(6) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.8588(3) 0.9092(2) 0.0788(2) 0.0225(10) Uani 1 1 d . . . . .
C2 C 0.8496(3) 0.9509(2) 0.1307(2) 0.0250(10) Uani 1 1 d . . . . .
C3 C 0.8738(4) 0.9415(3) 0.0140(2) 0.0316(11) Uani 1 1 d . . . . .
H4A H 0.8118 0.9268 -0.0111 0.047 Uiso 1 1 calc R U . . .
H4B H 0.9328 0.9219 -0.0059 0.047 Uiso 1 1 calc R U . . .
H4C H 0.8867 0.9966 0.0169 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8405(4) 1.0343(3) 0.1321(3) 0.0372(13) Uani 1 1 d . . . . .
H3A H 0.8732 1.0579 0.0947 0.056 Uiso 1 1 calc R U . . .
H3B H 0.8747 1.0572 0.1697 0.056 Uiso 1 1 calc R U . . .
H3C H 0.7677 1.0420 0.1328 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8643(3) 0.9468(2) 0.2446(2) 0.0223(10) Uani 1 1 d . . . . .
C6 C 0.9692(3) 0.9734(2) 0.2556(2) 0.0242(10) Uani 1 1 d . . . . .
C7 C 0.9991(4) 1.0102(3) 0.3119(2) 0.0302(11) Uani 1 1 d . . . . .
H7 H 1.0693 1.0292 0.3183 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9273(4) 1.0194(3) 0.3588(2) 0.0361(12) Uani 1 1 d . . . . .
H8 H 0.9485 1.0441 0.3971 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8259(4) 0.9925(3) 0.3491(2) 0.0336(12) Uani 1 1 d . . . . .
H9 H 0.7774 0.9978 0.3814 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7924(3) 0.9572(2) 0.2926(2) 0.0258(10) Uani 1 1 d . . . . .
C11 C 1.0534(4) 0.9639(3) 0.2079(2) 0.0291(11) Uani 1 1 d . . . . .
H11 H 1.0235 0.9278 0.1747 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1445(4) 0.9310(3) 0.2375(3) 0.0369(12) Uani 1 1 d . . . . .
H12A H 1.1948 0.9226 0.2050 0.055 Uiso 1 1 calc R U . . .
H12B H 1.1201 0.8830 0.2575 0.055 Uiso 1 1 calc R U . . .
H12C H 1.1770 0.9664 0.2691 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0948(4) 1.0383(3) 0.1758(3) 0.0449(14) Uani 1 1 d . . . . .
H13A H 1.0390 1.0578 0.1529 0.067 Uiso 1 1 calc R U . . .
H13B H 1.1497 1.0291 0.1465 0.067 Uiso 1 1 calc R U . . .
H13C H 1.1223 1.0753 0.2077 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6781(4) 0.9340(3) 0.2829(3) 0.0365(12) Uani 1 1 d . . . . .
H14 H 0.6700 0.8946 0.2491 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6259(5) 0.9001(4) 0.3411(3) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.6343 0.9372 0.3755 0.097 Uiso 1 1 calc R U . . .
H15B H 0.6572 0.8551 0.3529 0.097 Uiso 1 1 calc R U . . .
H15C H 0.5525 0.8862 0.3326 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6271(6) 0.9994(5) 0.2612(6) 0.115(4) Uani 1 1 d . . . . .
H16A H 0.6389 1.0407 0.2919 0.172 Uiso 1 1 calc R U . . .
H16B H 0.5530 0.9841 0.2567 0.172 Uiso 1 1 calc R U . . .
H16C H 0.6558 1.0165 0.2206 0.172 Uiso 1 1 calc R U . . .
C17 C 0.8805(3) 0.7850(2) 0.0350(2) 0.0199(9) Uani 1 1 d . . . . .
C18 C 0.8159(3) 0.7641(2) -0.0167(2) 0.0228(10) Uani 1 1 d . . . . .
C19 C 0.8525(4) 0.7229(3) -0.0661(2) 0.0294(11) Uani 1 1 d . . . . .
H19 H 0.8081 0.7073 -0.1002 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9525(4) 0.7042(3) -0.0663(2) 0.0319(11) Uani 1 1 d . . . . .
H20 H 0.9771 0.6769 -0.1004 0.038 Uiso 1 1 calc R U . . .
C21 C 1.0153(4) 0.7263(3) -0.0158(2) 0.0308(11) Uani 1 1 d . . . . .
H21 H 1.0837 0.7135 -0.0158 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9827(3) 0.7662(2) 0.0349(2) 0.0238(10) Uani 1 1 d . . . . .
C23 C 0.7049(3) 0.7823(3) -0.0194(2) 0.0270(10) Uani 1 1 d . . . . .
H23 H 0.6979 0.8240 0.0113 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6757(4) 0.8090(3) -0.0841(2) 0.0397(13) Uani 1 1 d . . . . .
H24A H 0.7267 0.8505 -0.0975 0.059 Uiso 1 1 calc R U . . .
H24B H 0.6077 0.8265 -0.0821 0.059 Uiso 1 1 calc R U . . .
H24C H 0.6741 0.7671 -0.1142 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6313(4) 0.7147(3) -0.0004(3) 0.0332(11) Uani 1 1 d . . . . .
H25A H 0.6371 0.6729 -0.0298 0.050 Uiso 1 1 calc R U . . .
H25B H 0.5608 0.7278 -0.0010 0.050 Uiso 1 1 calc R U . . .
H25C H 0.6484 0.6994 0.0420 0.050 Uiso 1 1 calc R U . . .
C26 C 1.0595(3) 0.7929(3) 0.0864(2) 0.0260(10) Uani 1 1 d . . . . .
H26 H 1.0195 0.8040 0.1246 0.031 Uiso 1 1 calc R U . . .
C27 C 1.1288(4) 0.7323(3) 0.1039(3) 0.0355(12) Uani 1 1 d . . . . .
H27A H 1.0871 0.6830 0.1065 0.053 Uiso 1 1 calc R U . . .
H27B H 1.1616 0.7451 0.1445 0.053 Uiso 1 1 calc R U . . .
H27C H 1.1819 0.7302 0.0718 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1226(4) 0.8653(3) 0.0670(2) 0.0318(11) Uani 1 1 d . . . . .
H28A H 1.1604 0.8565 0.0286 0.048 Uiso 1 1 calc R U . . .
H28B H 1.1714 0.8825 0.1005 0.048 Uiso 1 1 calc R U . . .
H28C H 1.0769 0.9039 0.0595 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5418(3) 0.4827(2) 0.2732(2) 0.0191(9) Uani 1 1 d . . . . .
C30 C 0.6075(3) 0.4947(2) 0.3332(2) 0.0181(9) Uani 1 1 d . . . . .
C31 C 0.4455(3) 0.4270(2) 0.2808(2) 0.0236(10) Uani 1 1 d . . . . .
H31A H 0.4023 0.4450 0.3139 0.035 Uiso 1 1 calc R U . . .
H31B H 0.4649 0.3776 0.2922 0.035 Uiso 1 1 calc R U . . .
H31C H 0.4070 0.4224 0.2412 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5956(4) 0.4473(3) 0.3827(2) 0.0234(10) Uani 1 1 d . . . . .
C33 C 0.7509(3) 0.5699(2) 0.3799(2) 0.0206(9) Uani 1 1 d . . . . .
C34 C 0.8410(3) 0.5337(2) 0.3814(2) 0.0234(10) Uani 1 1 d . . . . .
C35 C 0.9050(4) 0.5433(3) 0.4339(2) 0.0284(11) Uani 1 1 d . . . . .
H35 H 0.9668 0.5203 0.4345 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8803(4) 0.5858(3) 0.4850(2) 0.0322(11) Uani 1 1 d . . . . .
H36 H 0.9240 0.5911 0.5207 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7916(4) 0.6204(3) 0.4838(2) 0.0313(11) Uani 1 1 d . . . . .
H37 H 0.7748 0.6496 0.5189 0.038 Uiso 1 1 calc R U . . .
C38 C 0.7262(3) 0.6132(2) 0.4319(2) 0.0227(10) Uani 1 1 d . . . . .
C39 C 0.8695(3) 0.4820(2) 0.3291(2) 0.0250(10) Uani 1 1 d . . . . .
H39 H 0.8184 0.4833 0.2944 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8656(4) 0.4000(3) 0.3515(3) 0.0379(12) Uani 1 1 d . . . . .
H40A H 0.9153 0.3975 0.3856 0.057 Uiso 1 1 calc R U . . .
H40B H 0.8828 0.3678 0.3166 0.057 Uiso 1 1 calc R U . . .
H40C H 0.7963 0.3824 0.3666 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9765(3) 0.5075(3) 0.3030(2) 0.0304(11) Uani 1 1 d . . . . .
H41A H 0.9776 0.5579 0.2850 0.046 Uiso 1 1 calc R U . . .
H41B H 0.9930 0.4719 0.2704 0.046 Uiso 1 1 calc R U . . .
H41C H 1.0274 0.5090 0.3368 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6268(3) 0.6496(2) 0.4360(2) 0.0238(10) Uani 1 1 d . . . . .
H42 H 0.5928 0.6458 0.3940 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6442(4) 0.7320(3) 0.4553(3) 0.0359(12) Uani 1 1 d . . . . .
H43A H 0.6667 0.7362 0.4992 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5800 0.7545 0.4506 0.054 Uiso 1 1 calc R U . . .
H43C H 0.6973 0.7587 0.4286 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5547(4) 0.6058(3) 0.4832(2) 0.0349(12) Uani 1 1 d . . . . .
H44A H 0.5349 0.5544 0.4675 0.052 Uiso 1 1 calc R U . . .
H44B H 0.4930 0.6312 0.4889 0.052 Uiso 1 1 calc R U . . .
H44C H 0.5902 0.6039 0.5236 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4116(3) 0.5669(2) 0.2396(2) 0.0163(9) Uani 1 1 d . . . . .
C46 C 0.3410(3) 0.5812(2) 0.2881(2) 0.0199(9) Uani 1 1 d . . . . .
C47 C 0.2391(3) 0.5863(2) 0.2726(2) 0.0260(10) Uani 1 1 d . . . . .
H47 H 0.1926 0.5960 0.3050 0.031 Uiso 1 1 calc R U . . .
C48 C 0.2031(3) 0.5779(3) 0.2122(2) 0.0258(10) Uani 1 1 d . . . . .
H48 H 0.1328 0.5813 0.2030 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2713(3) 0.5645(2) 0.1648(2) 0.0249(10) Uani 1 1 d . . . . .
H49 H 0.2471 0.5589 0.1228 0.030 Uiso 1 1 calc R U . . .
C50 C 0.3741(3) 0.5589(2) 0.1774(2) 0.0173(9) Uani 1 1 d . . . . .
C51 C 0.4417(3) 0.5424(3) 0.1228(2) 0.0259(10) Uani 1 1 d . . . . .
H51 H 0.5148 0.5561 0.1363 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4247(4) 0.5879(3) 0.0642(2) 0.0318(11) Uani 1 1 d . . . . .
H52A H 0.3579 0.5695 0.0456 0.048 Uiso 1 1 calc R U . . .
H52B H 0.4794 0.5822 0.0339 0.048 Uiso 1 1 calc R U . . .
H52C H 0.4260 0.6413 0.0757 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4280(4) 0.4590(3) 0.1059(2) 0.0383(13) Uani 1 1 d . . . . .
H53A H 0.4450 0.4297 0.1423 0.057 Uiso 1 1 calc R U . . .
H53B H 0.4738 0.4499 0.0710 0.057 Uiso 1 1 calc R U . . .
H53C H 0.3565 0.4435 0.0934 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3723(3) 0.5928(2) 0.3563(2) 0.0250(10) Uani 1 1 d . . . . .
H54 H 0.4444 0.5804 0.3608 0.030 Uiso 1 1 calc R U . . .
C55 C 0.3705(4) 0.6748(3) 0.3759(2) 0.0336(11) Uani 1 1 d . . . . .
H55A H 0.4222 0.7069 0.3521 0.050 Uiso 1 1 calc R U . . .
H55B H 0.3859 0.6805 0.4208 0.050 Uiso 1 1 calc R U . . .
H55C H 0.3022 0.6897 0.3676 0.050 Uiso 1 1 calc R U . . .
C56 C 0.3027(4) 0.5408(3) 0.4005(2) 0.0345(12) Uani 1 1 d . . . . .
H56A H 0.2322 0.5539 0.3986 0.052 Uiso 1 1 calc R U . . .
H56B H 0.3287 0.5474 0.4435 0.052 Uiso 1 1 calc R U . . .
H56C H 0.3032 0.4881 0.3874 0.052 Uiso 1 1 calc R U . . .
C57 C 0.7139(3) 0.7024(2) 0.21684(19) 0.0163(9) Uani 1 1 d . . . . .
C58 C 0.6188(3) 0.4553(2) 0.22193(19) 0.0178(9) Uani 1 1 d . . . . .
C59 C 0.8544(3) 0.7586(3) 0.3288(2) 0.0258(10) Uani 1 1 d . . . . .
H59A H 0.8567 0.8119 0.3158 0.031 Uiso 1 1 calc R U . . .
H59B H 0.7832 0.7412 0.3423 0.031 Uiso 1 1 calc R U . . .
C60 C 0.9274(4) 0.7541(3) 0.3841(2) 0.0347(12) Uani 1 1 d . . . . .
H60A H 0.9091 0.7878 0.4183 0.042 Uiso 1 1 calc R U . . .
H60B H 0.9204 0.7019 0.4001 0.042 Uiso 1 1 calc R U . . .
C61 C 1.0367(4) 0.7772(3) 0.3640(2) 0.0359(12) Uani 1 1 d . . . . .
H61A H 1.0835 0.7733 0.4000 0.043 Uiso 1 1 calc R U . . .
H61B H 1.0444 0.8304 0.3502 0.043 Uiso 1 1 calc R U . . .
C62 C 1.0658(4) 0.7268(3) 0.3105(2) 0.0345(12) Uani 1 1 d . . . . .
H62A H 1.1372 0.7438 0.2971 0.041 Uiso 1 1 calc R U . . .
H62B H 1.0633 0.6743 0.3254 0.041 Uiso 1 1 calc R U . . .
C63 C 0.9935(3) 0.7289(3) 0.2548(2) 0.0238(10) Uani 1 1 d . . . . .
H63A H 1.0042 0.7797 0.2359 0.029 Uiso 1 1 calc R U . . .
H63B H 1.0107 0.6921 0.2227 0.029 Uiso 1 1 calc R U . . .
C64 C 0.5593(3) 0.7481(2) 0.1686(2) 0.0185(9) Uani 1 1 d . . . . .
H64 H 0.5336 0.6996 0.1469 0.022 Uiso 1 1 calc R U . . .
C65 C 0.4993(3) 0.7557(2) 0.2295(2) 0.0224(10) Uani 1 1 d . . . . .
H65A H 0.5038 0.7105 0.2554 0.027 Uiso 1 1 calc R U . . .
H65B H 0.5315 0.8002 0.2533 0.027 Uiso 1 1 calc R U . . .
C66 C 0.3866(3) 0.7642(3) 0.2179(2) 0.0308(11) Uani 1 1 d . . . . .
H66A H 0.3519 0.7172 0.1987 0.037 Uiso 1 1 calc R U . . .
H66B H 0.3525 0.7724 0.2584 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3756(4) 0.8301(3) 0.1748(3) 0.0327(12) Uani 1 1 d . . . . .
H67A H 0.4039 0.8779 0.1957 0.039 Uiso 1 1 calc R U . . .
H67B H 0.3019 0.8327 0.1659 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4328(4) 0.8207(3) 0.1135(2) 0.0336(12) Uani 1 1 d . . . . .
H68A H 0.4012 0.7748 0.0912 0.040 Uiso 1 1 calc R U . . .
H68B H 0.4269 0.8646 0.0863 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5455(3) 0.8143(3) 0.1261(2) 0.0256(10) Uani 1 1 d . . . . .
H69A H 0.5778 0.8616 0.1459 0.031 Uiso 1 1 calc R U . . .
H69B H 0.5809 0.8077 0.0858 0.031 Uiso 1 1 calc R U . . .
C70 C 0.8812(3) 0.7110(2) 0.2725(2) 0.0191(9) Uani 1 1 d . . . . .
H58 H 0.8668 0.6563 0.2831 0.023 Uiso 1 1 calc R U . . .
C71 C 0.6817(3) 0.3426(2) 0.1753(2) 0.0219(9) Uani 1 1 d . . . . .
H71 H 0.7457 0.3767 0.1651 0.026 Uiso 1 1 calc R U . . .
C72 C 0.6231(4) 0.3199(3) 0.1146(2) 0.0281(10) Uani 1 1 d . . . . .
H72A H 0.5573 0.2893 0.1250 0.034 Uiso 1 1 calc R U . . .
H72B H 0.6067 0.3660 0.0932 0.034 Uiso 1 1 calc R U . . .
C73 C 0.6837(4) 0.2752(3) 0.0704(2) 0.0366(12) Uani 1 1 d . . . . .
H73A H 0.7457 0.3078 0.0560 0.044 Uiso 1 1 calc R U . . .
H73B H 0.6411 0.2595 0.0331 0.044 Uiso 1 1 calc R U . . .
C74 C 0.7164(5) 0.2053(3) 0.1019(3) 0.0445(14) Uani 1 1 d . . . . .
H74A H 0.6547 0.1694 0.1112 0.053 Uiso 1 1 calc R U . . .
H74B H 0.7609 0.1800 0.0731 0.053 Uiso 1 1 calc R U . . .
C75 C 0.7741(4) 0.2268(3) 0.1619(3) 0.0396(13) Uani 1 1 d . . . . .
H75A H 0.8398 0.2579 0.1520 0.048 Uiso 1 1 calc R U . . .
H75B H 0.7905 0.1805 0.1830 0.048 Uiso 1 1 calc R U . . .
C76 C 0.7111(4) 0.2712(3) 0.2065(2) 0.0291(11) Uani 1 1 d . . . . .
H76A H 0.6478 0.2387 0.2191 0.035 Uiso 1 1 calc R U . . .
H76B H 0.7518 0.2854 0.2449 0.035 Uiso 1 1 calc R U . . .
C77 C 0.7435(3) 0.5087(2) 0.1415(2) 0.0179(9) Uani 1 1 d . . . . .
H77 H 0.7202 0.4595 0.1201 0.021 Uiso 1 1 calc R U . . .
C78 C 0.7362(3) 0.5711(2) 0.0940(2) 0.0244(10) Uani 1 1 d . . . . .
H78A H 0.7591 0.6207 0.1138 0.029 Uiso 1 1 calc R U . . .
H78B H 0.6638 0.5709 0.0805 0.029 Uiso 1 1 calc R U . . .
C79 C 0.8039(4) 0.5596(3) 0.0367(2) 0.0299(11) Uani 1 1 d . . . . .
H79A H 0.7781 0.5115 0.0153 0.036 Uiso 1 1 calc R U . . .
H79B H 0.7998 0.6011 0.0067 0.036 Uiso 1 1 calc R U . . .
C80 C 0.9150(4) 0.5578(3) 0.0563(2) 0.0347(12) Uani 1 1 d . . . . .
H80A H 0.9565 0.5481 0.0190 0.042 Uiso 1 1 calc R U . . .
H80B H 0.9425 0.6075 0.0741 0.042 Uiso 1 1 calc R U . . .
C81 C 0.9244(4) 0.4972(3) 0.1045(2) 0.0329(11) Uani 1 1 d . . . . .
H81A H 0.9968 0.4998 0.1185 0.039 Uiso 1 1 calc R U . . .
H81B H 0.9045 0.4469 0.0852 0.039 Uiso 1 1 calc R U . . .
C82 C 0.8553(3) 0.5074(3) 0.1611(2) 0.0237(10) Uani 1 1 d . . . . .
H82A H 0.8596 0.4656 0.1908 0.028 Uiso 1 1 calc R U . . .
H82B H 0.8801 0.5553 0.1830 0.028 Uiso 1 1 calc R U . . .
C83 C 0.0798(10) 0.2241(6) 0.4077(4) 0.126(4) Uani 1 1 d . . . . .
H94A H 0.1313 0.1889 0.4118 0.189 Uiso 1 1 calc R U . . .
H94B H 0.0107 0.1962 0.4094 0.189 Uiso 1 1 calc R U . . .
H94C H 0.0882 0.2611 0.4421 0.189 Uiso 1 1 calc R U . . .
C84 C 0.1447(5) 0.3319(3) 0.3406(3) 0.0526(16) Uani 1 1 d . . . . .
H84 H 0.1716 0.3577 0.3773 0.063 Uiso 1 1 calc R U . . .
C85 C 0.1622(5) 0.3697(4) 0.2840(3) 0.0593(17) Uani 1 1 d . . . . .
H85 H 0.2030 0.4174 0.2822 0.071 Uiso 1 1 calc R U . . .
C86 C 0.1201(6) 0.3370(4) 0.2330(4) 0.070(2) Uani 1 1 d . . . . .
H86 H 0.1282 0.3613 0.1936 0.084 Uiso 1 1 calc R U . . .
C87 C 0.0618(5) 0.2637(3) 0.2381(3) 0.0583(18) Uani 1 1 d . . . . .
H87 H 0.0325 0.2407 0.2009 0.070 Uiso 1 1 calc R U . . .
C88 C 0.0460(6) 0.2260(4) 0.2916(4) 0.073(2) Uani 1 1 d . . . . .
H88 H 0.0063 0.1779 0.2929 0.087 Uiso 1 1 calc R U . . .
C89 C 0.0935(6) 0.2627(4) 0.3486(4) 0.071(2) Uani 1 1 d . . . . .
C90 C 0.6795(7) 0.2627(4) 0.4544(3) 0.070(2) Uani 1 1 d . . . . .
H90A H 0.6969 0.3176 0.4620 0.084 Uiso 1 1 calc R U . . .
H90B H 0.6096 0.2472 0.4710 0.084 Uiso 1 1 calc R U . . .
C91 C 0.7513(11) 0.2227(6) 0.4843(4) 0.146(6) Uani 1 1 d . . . . .
H99A H 0.7252 0.2043 0.5256 0.175 Uiso 1 1 calc R U . . .
H99B H 0.8174 0.2552 0.4905 0.175 Uiso 1 1 calc R U . . .
C92 C 0.7646(11) 0.1597(6) 0.4424(4) 0.148(6) Uani 1 1 d . . . . .
H10A H 0.7155 0.1150 0.4529 0.177 Uiso 1 1 calc R U . . .
H10B H 0.8355 0.1460 0.4453 0.177 Uiso 1 1 calc R U . . .
C93 C 0.7440(8) 0.1871(4) 0.3791(3) 0.093(3) Uani 1 1 d . . . . .
H10C H 0.8091 0.2059 0.3578 0.112 Uiso 1 1 calc R U . . .
H10D H 0.7069 0.1462 0.3532 0.112 Uiso 1 1 calc R U . . .
C94 C 0.4199(8) 0.1827(7) 0.3506(4) 0.137(5) Uani 1 1 d . . . . .
H95A H 0.3926 0.2123 0.3849 0.165 Uiso 1 1 calc R U . . .
H95B H 0.4683 0.1503 0.3688 0.165 Uiso 1 1 calc R U . . .
C95 C 0.3353(9) 0.1362(8) 0.3181(5) 0.187(8) Uani 1 1 d . . . . .
H96A H 0.3466 0.0824 0.3179 0.224 Uiso 1 1 calc R U . . .
H96B H 0.2686 0.1413 0.3386 0.224 Uiso 1 1 calc R U . . .
C96 C 0.3364(11) 0.1636(9) 0.2582(6) 0.204(9) Uani 1 1 d . . . . .
H97A H 0.3414 0.1217 0.2280 0.245 Uiso 1 1 calc R U . . .
H97B H 0.2711 0.1846 0.2499 0.245 Uiso 1 1 calc R U . . .
C97 C 0.4133(7) 0.2160(5) 0.2495(4) 0.097(3) Uani 1 1 d . . . . .
H98A H 0.3875 0.2629 0.2353 0.116 Uiso 1 1 calc R U . . .
H98B H 0.4595 0.1996 0.2167 0.116 Uiso 1 1 calc R U . . .
C98 C 0.3242(6) 0.8920(4) 0.3658(4) 0.0682(19) Uani 1 1 d . . . . .
H10E H 0.2603 0.8599 0.3554 0.102 Uiso 1 1 calc R U . . .
H10F H 0.3727 0.8614 0.3853 0.102 Uiso 1 1 calc R U . . .
H10G H 0.3546 0.9149 0.3276 0.102 Uiso 1 1 calc R U . . .
C99 C 0.3018(5) 0.9518(3) 0.4099(3) 0.0504(15) Uani 1 1 d . . . . .
C100 C 0.2023(4) 0.9662(3) 0.4243(3) 0.0393(13) Uani 1 1 d . . . . .
H104 H 0.1450 0.9354 0.4066 0.047 Uiso 1 1 calc R U . . .
C101 C 0.1865(6) 1.0245(4) 0.4638(3) 0.0556(16) Uani 1 1 d . . . . .
H105 H 0.1176 1.0338 0.4714 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2606(7) 1.0684(4) 0.4918(3) 0.067(2) Uani 1 1 d . . . . .
H107 H 0.2461 1.1070 0.5203 0.081 Uiso 1 1 calc R U . . .
C103 C 0.3585(7) 1.0566(4) 0.4788(3) 0.068(2) Uani 1 1 d . . . . .
H106 H 0.4128 1.0892 0.4976 0.082 Uiso 1 1 calc R U . . .
C104 C 0.3838(5) 0.9999(4) 0.4396(3) 0.0592(18) Uani 1 1 d . . . . .
H108 H 0.4537 0.9929 0.4325 0.071 Uiso 1 1 calc R U . . .
C105 C 0.4995(10) 0.0147(5) 0.0639(7) 0.111(4) Uani 1 1 d . . . . .
C106 C 0.5883(9) 0.0011(5) 0.0340(8) 0.124(6) Uani 1 1 d . . . . .
H109 H 0.6502 0.0019 0.0574 0.149 Uiso 1 1 calc R U . . .
C107 C 0.5887(8) -0.0134(5) -0.0279(9) 0.133(6) Uani 1 1 d . . . . .
H110 H 0.6511 -0.0229 -0.0475 0.159 Uiso 1 1 calc R U . . .
C108 C 0.494(2) 0.0279(10) 0.1205(11) 0.112(8) Uani 0.5 1 d . . P . .
H11A H 0.5629 0.0362 0.1386 0.168 Uiso 0.5 1 calc R U P . .
H11B H 0.4540 -0.0151 0.1410 0.168 Uiso 0.5 1 calc R U P . .
H11C H 0.4591 0.0732 0.1269 0.168 Uiso 0.5 1 calc R U P . .
N1 N 0.8468(3) 0.82915(19) 0.08582(17) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.8301(3) 0.91037(19) 0.18807(17) 0.0222(8) Uani 1 1 d . . . . .
N3 N 0.5157(3) 0.55952(18) 0.25568(16) 0.0173(7) Uani 1 1 d . . . . .
N4 N 0.6809(3) 0.55662(19) 0.32747(16) 0.0196(8) Uani 1 1 d . . . . .
N5 N 0.6698(2) 0.75072(19) 0.18136(16) 0.0174(7) Uani 1 1 d . . . . .
N6 N 0.8171(3) 0.72709(19) 0.21889(16) 0.0176(7) Uani 1 1 d . . . . .
N7 N 0.6748(2) 0.51598(18) 0.19503(16) 0.0159(7) Uani 1 1 d . . . . .
N8 N 0.6180(3) 0.38236(19) 0.21838(17) 0.0201(8) Uani 1 1 d . . . . .
Na1 Na 0.61225(14) 0.31843(10) 0.31572(9) 0.0303(4) Uani 1 1 d . . . . .
O1 O 0.6826(3) 0.2463(2) 0.38831(17) 0.0427(9) Uani 1 1 d . . . . .
O2 O 0.4688(3) 0.2299(2) 0.30701(18) 0.0499(11) Uani 1 1 d . . . . .
H32A H 0.546(4) 0.404(3) 0.380(2) 0.035(14) Uiso 1 1 d . . . . .
H32B H 0.644(4) 0.460(3) 0.422(3) 0.053(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.838(4) . ?
Al1 N2 1.843(4) . ?
Al1 N6 1.909(4) . ?
Al1 N5 1.920(4) . ?
Al1 C57 2.378(4) . ?
Al2 N3 1.826(4) . ?
Al2 N7 1.901(4) . ?
Al2 N4 1.912(4) . ?
Al2 C57 2.062(4) . ?
Al2 C29 2.423(4) . ?
C1 C2 1.341(7) . ?
C1 N1 1.427(5) . ?
C1 C3 1.508(6) . ?
C2 N2 1.434(6) . ?
C2 C4 1.509(6) . ?
C3 H4A 0.9800 . ?
C3 H4B 0.9800 . ?
C3 H4C 0.9800 . ?
C4 H3A 0.9800 . ?
C4 H3B 0.9800 . ?
C4 H3C 0.9800 . ?
C5 N2 1.412(6) . ?
C5 C6 1.415(6) . ?
C5 C10 1.416(6) . ?
C6 C7 1.397(7) . ?
C6 C11 1.524(6) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(6) . ?
C11 C12 1.530(7) . ?
C11 C13 1.539(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.490(9) . ?
C14 C15 1.513(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.410(6) . ?
C17 C22 1.418(6) . ?
C17 N1 1.435(6) . ?
C18 C19 1.397(7) . ?
C18 C23 1.528(6) . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.522(6) . ?
C23 C25 1.510(6) . ?
C23 C24 1.526(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.509(6) . ?
C26 C27 1.542(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.502(5) . ?
C29 C31 1.520(6) . ?
C29 C30 1.540(6) . ?
C29 C58 1.601(6) . ?
C30 C32 1.356(6) . ?
C30 N4 1.381(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Na1 2.727(5) . ?
C32 H32A 0.95(5) . ?
C32 H32B 1.05(6) . ?
C33 C38 1.405(6) . ?
C33 C34 1.414(6) . ?
C33 N4 1.445(5) . ?
C34 C35 1.394(6) . ?
C34 C39 1.516(6) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(6) . ?
C37 H37 0.9500 . ?
C38 C42 1.526(6) . ?
C39 C41 1.527(6) . ?
C39 C40 1.539(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.514(6) . ?
C42 C44 1.534(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.415(6) . ?
C45 N3 1.427(5) . ?
C45 C46 1.429(6) . ?
C46 C47 1.388(6) . ?
C46 C54 1.516(6) . ?
C47 C48 1.374(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.510(6) . ?
C51 C53 1.519(7) . ?
C51 C52 1.528(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.522(6) . ?
C54 C56 1.548(6) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N5 1.335(5) . ?
C57 N6 1.370(5) . ?
C58 N8 1.302(5) . ?
C58 N7 1.364(5) . ?
C59 C60 1.526(6) . ?
C59 C70 1.530(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.504(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.524(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.523(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C70 1.515(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N5 1.468(5) . ?
C64 C69 1.524(6) . ?
C64 C65 1.531(6) . ?
C64 H64 1.0000 . ?
C65 C66 1.522(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.521(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.526(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.516(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 N6 1.469(5) . ?
C70 H58 1.0000 . ?
C71 N8 1.474(5) . ?
C71 C72 1.531(6) . ?
C71 C76 1.534(6) . ?
C71 H71 1.0000 . ?
C72 C73 1.515(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.508(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.536(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 Na1 2.836(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 N7 1.469(5) . ?
C77 C78 1.524(6) . ?
C77 C82 1.525(6) . ?
C77 H77 1.0000 . ?
C78 C79 1.538(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.514(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.533(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C89 1.444(11) . ?
C83 H94A 0.9800 . ?
C83 H94B 0.9800 . ?
C83 H94C 0.9800 . ?
C84 C89 1.345(9) . ?
C84 C85 1.396(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.317(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.437(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.334(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.476(10) . ?
C88 H88 0.9500 . ?
C90 C91 1.404(10) . ?
C90 O1 1.438(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.457(12) . ?
C91 H99A 0.9900 . ?
C91 H99B 0.9900 . ?
C92 C93 1.478(10) . ?
C92 H10A 0.9900 . ?
C92 H10B 0.9900 . ?
C93 O1 1.415(8) . ?
C93 H10C 0.9900 . ?
C93 H10D 0.9900 . ?
C94 O2 1.367(8) . ?
C94 C95 1.471(11) . ?
C94 H95A 0.9900 . ?
C94 H95B 0.9900 . ?
C95 C96 1.372(13) . ?
C95 H96A 0.9900 . ?
C95 H96B 0.9900 . ?
C96 C97 1.303(11) . ?
C96 H97A 0.9900 . ?
C96 H97B 0.9900 . ?
C97 O2 1.430(7) . ?
C97 H98A 0.9900 . ?
C97 H98B 0.9900 . ?
C98 C99 1.472(9) . ?
C98 H10E 0.9800 . ?
C98 H10F 0.9800 . ?
C98 H10G 0.9800 . ?
C99 C100 1.392(8) . ?
C99 C104 1.436(9) . ?
C100 C101 1.368(8) . ?
C100 H104 0.9500 . ?
C101 C102 1.312(9) . ?
C101 H105 0.9500 . ?
C102 C103 1.352(11) . ?
C102 H107 0.9500 . ?
C103 C104 1.377(10) . ?
C103 H106 0.9500 . ?
C104 H108 0.9500 . ?
C105 C108 1.23(2) . ?
C105 C106 1.372(17) . ?
C105 C107 1.385(14) 2_655 ?
C106 C107 1.344(18) . ?
C106 H109 0.9500 . ?
C107 C105 1.385(14) 2_655 ?
C107 H110 0.9500 . ?
C108 H11A 0.9800 . ?
C108 H11B 0.9800 . ?
C108 H11C 0.9800 . ?
N8 Na1 2.376(4) . ?
Na1 O1 2.285(4) . ?
Na1 O2 2.310(4) . ?
Na1 H32A 2.30(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 91.28(17) . . ?
N1 Al1 N6 129.16(16) . . ?
N2 Al1 N6 124.97(17) . . ?
N1 Al1 N5 121.55(16) . . ?
N2 Al1 N5 124.55(17) . . ?
N6 Al1 N5 69.27(14) . . ?
N1 Al1 C57 134.22(16) . . ?
N2 Al1 C57 134.13(16) . . ?
N6 Al1 C57 35.16(14) . . ?
N5 Al1 C57 34.11(14) . . ?
N3 Al2 N7 90.37(15) . . ?
N3 Al2 N4 90.46(16) . . ?
N7 Al2 N4 99.43(15) . . ?
N3 Al2 C57 129.45(16) . . ?
N7 Al2 C57 114.49(16) . . ?
N4 Al2 C57 124.49(16) . . ?
N3 Al2 C29 38.26(14) . . ?
N7 Al2 C29 67.34(14) . . ?
N4 Al2 C29 66.17(15) . . ?
C57 Al2 C29 166.97(16) . . ?
C2 C1 N1 117.1(4) . . ?
C2 C1 C3 124.0(4) . . ?
N1 C1 C3 118.7(4) . . ?
C1 C2 N2 116.5(4) . . ?
C1 C2 C4 125.4(4) . . ?
N2 C2 C4 117.2(4) . . ?
C1 C3 H4A 109.5 . . ?
C1 C3 H4B 109.5 . . ?
H4A C3 H4B 109.5 . . ?
C1 C3 H4C 109.5 . . ?
H4A C3 H4C 109.5 . . ?
H4B C3 H4C 109.5 . . ?
C2 C4 H3A 109.5 . . ?
C2 C4 H3B 109.5 . . ?
H3A C4 H3B 109.5 . . ?
C2 C4 H3C 109.5 . . ?
H3A C4 H3C 109.5 . . ?
H3B C4 H3C 109.5 . . ?
N2 C5 C6 122.2(4) . . ?
N2 C5 C10 119.6(4) . . ?
C6 C5 C10 118.2(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C11 117.2(4) . . ?
C5 C6 C11 122.7(4) . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 120.0(4) . . ?
C9 C10 C14 118.7(4) . . ?
C5 C10 C14 121.2(4) . . ?
C6 C11 C12 111.9(4) . . ?
C6 C11 C13 113.0(4) . . ?
C12 C11 C13 108.0(4) . . ?
C6 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 110.6(6) . . ?
C16 C14 C10 110.4(5) . . ?
C15 C14 C10 112.5(5) . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C10 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.4(4) . . ?
C18 C17 N1 121.0(4) . . ?
C22 C17 N1 119.5(4) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 C23 118.6(4) . . ?
C17 C18 C23 122.0(4) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 122.7(4) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C17 118.7(4) . . ?
C21 C22 C26 119.1(4) . . ?
C17 C22 C26 122.1(4) . . ?
C25 C23 C24 110.0(4) . . ?
C25 C23 C18 110.5(4) . . ?
C24 C23 C18 112.4(4) . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C18 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C22 109.8(4) . . ?
C28 C26 C27 111.3(4) . . ?
C22 C26 C27 112.4(4) . . ?
C28 C26 H26 107.7 . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C31 111.4(3) . . ?
N3 C29 C30 105.8(3) . . ?
C31 C29 C30 113.7(4) . . ?
N3 C29 C58 109.0(3) . . ?
C31 C29 C58 112.4(3) . . ?
C30 C29 C58 104.2(3) . . ?
N3 C29 Al2 48.83(17) . . ?
C31 C29 Al2 160.0(3) . . ?
C30 C29 Al2 79.1(2) . . ?
C58 C29 Al2 77.1(2) . . ?
C32 C30 N4 126.3(4) . . ?
C32 C30 C29 122.9(4) . . ?
N4 C30 C29 110.7(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 Na1 96.1(3) . . ?
C30 C32 H32A 119(3) . . ?
Na1 C32 H32A 54(3) . . ?
C30 C32 H32B 118(3) . . ?
Na1 C32 H32B 119(3) . . ?
H32A C32 H32B 123(4) . . ?
C38 C33 C34 119.4(4) . . ?
C38 C33 N4 120.8(4) . . ?
C34 C33 N4 119.5(4) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 C39 118.2(4) . . ?
C33 C34 C39 122.6(4) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 119.5(4) . . ?
C37 C38 C42 117.6(4) . . ?
C33 C38 C42 122.8(4) . . ?
C34 C39 C41 111.9(4) . . ?
C34 C39 C40 111.3(4) . . ?
C41 C39 C40 109.0(4) . . ?
C34 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C38 113.0(4) . . ?
C43 C42 C44 109.5(4) . . ?
C38 C42 C44 108.8(4) . . ?
C43 C42 H42 108.5 . . ?
C38 C42 H42 108.5 . . ?
C44 C42 H42 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 N3 122.6(4) . . ?
C50 C45 C46 118.1(4) . . ?
N3 C45 C46 119.2(4) . . ?
C47 C46 C45 119.2(4) . . ?
C47 C46 C54 117.7(4) . . ?
C45 C46 C54 123.1(4) . . ?
C48 C47 C46 122.4(4) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 118.7(4) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 C51 117.4(4) . . ?
C45 C50 C51 122.4(4) . . ?
C50 C51 C53 111.4(4) . . ?
C50 C51 C52 113.8(4) . . ?
C53 C51 C52 109.0(4) . . ?
C50 C51 H51 107.5 . . ?
C53 C51 H51 107.5 . . ?
C52 C51 H51 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 C55 110.6(4) . . ?
C46 C54 C56 112.3(4) . . ?
C55 C54 C56 109.6(4) . . ?
C46 C54 H54 108.1 . . ?
C55 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 N6 107.1(3) . . ?
N5 C57 Al2 128.1(3) . . ?
N6 C57 Al2 123.6(3) . . ?
N5 C57 Al1 53.8(2) . . ?
N6 C57 Al1 53.4(2) . . ?
Al2 C57 Al1 169.6(2) . . ?
N8 C58 N7 135.4(4) . . ?
N8 C58 C29 114.2(4) . . ?
N7 C58 C29 110.3(3) . . ?
C60 C59 C70 112.7(4) . . ?
C60 C59 H59A 109.0 . . ?
C70 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C70 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C59 110.1(4) . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.2 . . ?
C60 C61 C62 110.5(4) . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C63 C62 C61 111.4(4) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C70 C63 C62 112.8(4) . . ?
C70 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C70 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
N5 C64 C69 107.2(3) . . ?
N5 C64 C65 110.8(3) . . ?
C69 C64 C65 109.4(4) . . ?
N5 C64 H64 109.8 . . ?
C69 C64 H64 109.8 . . ?
C65 C64 H64 109.8 . . ?
C66 C65 C64 112.6(4) . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C67 C66 C65 111.1(4) . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C68 110.2(4) . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C67 110.6(4) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 C64 111.9(4) . . ?
C68 C69 H69A 109.2 . . ?
C64 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C64 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
N6 C70 C63 108.9(4) . . ?
N6 C70 C59 109.0(3) . . ?
C63 C70 C59 111.2(4) . . ?
N6 C70 H58 109.3 . . ?
C63 C70 H58 109.3 . . ?
C59 C70 H58 109.3 . . ?
N8 C71 C72 110.8(4) . . ?
N8 C71 C76 109.9(4) . . ?
C72 C71 C76 108.7(4) . . ?
N8 C71 H71 109.2 . . ?
C72 C71 H71 109.2 . . ?
C76 C71 H71 109.2 . . ?
C73 C72 C71 112.5(4) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 111.7(4) . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 110.6(4) . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 C76 111.6(4) . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C71 C76 C75 111.2(4) . . ?
C71 C76 Na1 86.8(3) . . ?
C75 C76 Na1 161.8(3) . . ?
C71 C76 H76A 109.4 . . ?
C75 C76 H76A 109.4 . . ?
Na1 C76 H76A 64.4 . . ?
C71 C76 H76B 109.4 . . ?
C75 C76 H76B 109.4 . . ?
Na1 C76 H76B 60.0 . . ?
H76A C76 H76B 108.0 . . ?
N7 C77 C78 111.3(3) . . ?
N7 C77 C82 112.8(3) . . ?
C78 C77 C82 109.8(3) . . ?
N7 C77 H77 107.6 . . ?
C78 C77 H77 107.6 . . ?
C82 C77 H77 107.6 . . ?
C77 C78 C79 110.3(3) . . ?
C77 C78 H78A 109.6 . . ?
C79 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
C79 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
C80 C79 C78 110.7(4) . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 111.4(4) . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 C82 110.8(4) . . ?
C80 C81 H81A 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C77 C82 C81 111.6(4) . . ?
C77 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
C77 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C89 C83 H94A 109.5 . . ?
C89 C83 H94B 109.5 . . ?
H94A C83 H94B 109.5 . . ?
C89 C83 H94C 109.5 . . ?
H94A C83 H94C 109.5 . . ?
H94B C83 H94C 109.5 . . ?
C89 C84 C85 126.6(6) . . ?
C89 C84 H84 116.7 . . ?
C85 C84 H84 116.7 . . ?
C86 C85 C84 117.7(7) . . ?
C86 C85 H85 121.2 . . ?
C84 C85 H85 121.2 . . ?
C85 C86 C87 118.8(7) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 H86 120.6 . . ?
C88 C87 C86 124.4(7) . . ?
C88 C87 H87 117.8 . . ?
C86 C87 H87 117.8 . . ?
C87 C88 C89 116.7(7) . . ?
C87 C88 H88 121.7 . . ?
C89 C88 H88 121.7 . . ?
C84 C89 C83 125.2(7) . . ?
C84 C89 C88 115.7(7) . . ?
C83 C89 C88 119.1(7) . . ?
C91 C90 O1 107.9(6) . . ?
C91 C90 H90A 110.1 . . ?
O1 C90 H90A 110.1 . . ?
C91 C90 H90B 110.1 . . ?
O1 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
C90 C91 C92 105.4(8) . . ?
C90 C91 H99A 110.7 . . ?
C92 C91 H99A 110.7 . . ?
C90 C91 H99B 110.7 . . ?
C92 C91 H99B 110.7 . . ?
H99A C91 H99B 108.8 . . ?
C91 C92 C93 104.8(7) . . ?
C91 C92 H10A 110.8 . . ?
C93 C92 H10A 110.8 . . ?
C91 C92 H10B 110.8 . . ?
C93 C92 H10B 110.8 . . ?
H10A C92 H10B 108.9 . . ?
O1 C93 C92 105.6(6) . . ?
O1 C93 H10C 110.6 . . ?
C92 C93 H10C 110.6 . . ?
O1 C93 H10D 110.6 . . ?
C92 C93 H10D 110.6 . . ?
H10C C93 H10D 108.8 . . ?
O2 C94 C95 107.0(7) . . ?
O2 C94 H95A 110.3 . . ?
C95 C94 H95A 110.3 . . ?
O2 C94 H95B 110.3 . . ?
C95 C94 H95B 110.3 . . ?
H95A C94 H95B 108.6 . . ?
C96 C95 C94 105.0(7) . . ?
C96 C95 H96A 110.7 . . ?
C94 C95 H96A 110.7 . . ?
C96 C95 H96B 110.7 . . ?
C94 C95 H96B 110.7 . . ?
H96A C95 H96B 108.8 . . ?
C97 C96 C95 111.7(9) . . ?
C97 C96 H97A 109.3 . . ?
C95 C96 H97A 109.3 . . ?
C97 C96 H97B 109.3 . . ?
C95 C96 H97B 109.3 . . ?
H97A C96 H97B 107.9 . . ?
C96 C97 O2 109.2(7) . . ?
C96 C97 H98A 109.8 . . ?
O2 C97 H98A 109.8 . . ?
C96 C97 H98B 109.8 . . ?
O2 C97 H98B 109.8 . . ?
H98A C97 H98B 108.3 . . ?
C99 C98 H10E 109.5 . . ?
C99 C98 H10F 109.5 . . ?
H10E C98 H10F 109.5 . . ?
C99 C98 H10G 109.5 . . ?
H10E C98 H10G 109.5 . . ?
H10F C98 H10G 109.5 . . ?
C100 C99 C104 116.3(6) . . ?
C100 C99 C98 123.1(6) . . ?
C104 C99 C98 120.6(6) . . ?
C101 C100 C99 120.4(6) . . ?
C101 C100 H104 119.8 . . ?
C99 C100 H104 119.8 . . ?
C102 C101 C100 124.0(7) . . ?
C102 C101 H105 118.0 . . ?
C100 C101 H105 118.0 . . ?
C101 C102 C103 117.4(7) . . ?
C101 C102 H107 121.3 . . ?
C103 C102 H107 121.3 . . ?
C102 C103 C104 123.7(7) . . ?
C102 C103 H106 118.1 . . ?
C104 C103 H106 118.1 . . ?
C103 C104 C99 118.1(6) . . ?
C103 C104 H108 120.9 . . ?
C99 C104 H108 120.9 . . ?
C108 C105 C106 124.2(18) . . ?
C108 C105 C107 118(2) . 2_655 ?
C106 C105 C107 117.5(14) . 2_655 ?
C107 C106 C105 120.9(11) . . ?
C107 C106 H109 119.6 . . ?
C105 C106 H109 119.6 . . ?
C106 C107 C105 121.6(13) . 2_655 ?
C106 C107 H110 119.2 . . ?
C105 C107 H110 119.2 2_655 . ?
C105 C108 H11A 109.5 . . ?
C105 C108 H11B 109.5 . . ?
H11A C108 H11B 109.5 . . ?
C105 C108 H11C 109.5 . . ?
H11A C108 H11C 109.5 . . ?
H11B C108 H11C 109.5 . . ?
C1 N1 C17 117.4(3) . . ?
C1 N1 Al1 106.5(3) . . ?
C17 N1 Al1 135.8(3) . . ?
C5 N2 C2 118.0(3) . . ?
C5 N2 Al1 132.7(3) . . ?
C2 N2 Al1 106.3(3) . . ?
C45 N3 C29 118.1(3) . . ?
C45 N3 Al2 146.7(3) . . ?
C29 N3 Al2 92.9(2) . . ?
C30 N4 C33 115.0(3) . . ?
C30 N4 Al2 103.9(3) . . ?
C33 N4 Al2 141.1(3) . . ?
C57 N5 C64 125.9(3) . . ?
C57 N5 Al1 92.1(2) . . ?
C64 N5 Al1 141.9(3) . . ?
C57 N6 C70 121.6(3) . . ?
C57 N6 Al1 91.5(2) . . ?
C70 N6 Al1 138.1(3) . . ?
C58 N7 C77 122.6(3) . . ?
C58 N7 Al2 103.7(3) . . ?
C77 N7 Al2 133.4(3) . . ?
C58 N8 C71 125.1(4) . . ?
C58 N8 Na1 115.7(3) . . ?
C71 N8 Na1 107.5(2) . . ?
O1 Na1 O2 90.81(15) . . ?
O1 Na1 N8 151.46(16) . . ?
O2 Na1 N8 103.91(14) . . ?
O1 Na1 C32 101.63(15) . . ?
O2 Na1 C32 118.28(17) . . ?
N8 Na1 C32 92.83(14) . . ?
O1 Na1 C76 99.33(15) . . ?
O2 Na1 C76 95.66(16) . . ?
N8 Na1 C76 55.54(13) . . ?
C32 Na1 C76 139.39(15) . . ?
O1 Na1 H32A 100.4(12) . . ?
O2 Na1 H32A 99.0(13) . . ?
N8 Na1 H32A 101.3(12) . . ?
C32 Na1 H32A 19.5(13) . . ?
C76 Na1 H32A 155.2(13) . . ?
C93 O1 C90 108.4(5) . . ?
C93 O1 Na1 129.3(4) . . ?
C90 O1 Na1 121.9(3) . . ?
C94 O2 C97 106.9(5) . . ?
C94 O2 Na1 130.7(4) . . ?
C97 O2 Na1 122.4(4) . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.087


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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1990583'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H59 Al N4'
_chemical_formula_weight         586.86

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   12.7376(9)
_cell_length_b                   12.7376(9)
_cell_length_c                   22.3806(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3631.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.6526
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      159(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            23345
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6641
_reflns_number_gt                5987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.0450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6641
_refine_ls_number_parameters     399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.05654(5) 0.52673(5) 0.49276(3) 0.02494(16) Uani 1 1 d . . . . .
C1 C 0.05901(19) 0.40622(19) 0.40121(10) 0.0283(5) Uani 1 1 d . . . . .
C2 C -0.0181(2) 0.47547(19) 0.39044(10) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.1132(2) 0.3438(2) 0.35322(12) 0.0437(7) Uani 1 1 d . . . . .
H3A H 0.0633 0.3280 0.3212 0.066 Uiso 1 1 calc R U . . .
H3B H 0.1398 0.2781 0.3702 0.066 Uiso 1 1 calc R U . . .
H3C H 0.1719 0.3846 0.3370 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0585(2) 0.5018(2) 0.32947(11) 0.0404(7) Uani 1 1 d . . . . .
H4A H -0.0102 0.5510 0.3100 0.061 Uiso 1 1 calc R U . . .
H4B H -0.1280 0.5342 0.3329 0.061 Uiso 1 1 calc R U . . .
H4C H -0.0638 0.4376 0.3056 0.061 Uiso 1 1 calc R U . . .
C5 C 0.15187(19) 0.31134(19) 0.48143(10) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.0915(2) 0.21980(19) 0.49044(13) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.1414(2) 0.1273(2) 0.50635(15) 0.0487(7) Uani 1 1 d . . . . .
H7 H 0.1010 0.0652 0.5109 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2483(2) 0.1232(2) 0.51573(14) 0.0475(7) Uani 1 1 d . . . . .
H8 H 0.2813 0.0588 0.5261 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3064(2) 0.2132(2) 0.50986(13) 0.0425(6) Uani 1 1 d . . . . .
H9 H 0.3797 0.2110 0.5173 0.051 Uiso 1 1 calc R U . . .
C10 C 0.26017(19) 0.30779(19) 0.49320(12) 0.0339(5) Uani 1 1 d . . . . .
C11 C -0.0270(2) 0.2201(2) 0.48516(15) 0.0491(7) Uani 1 1 d . . . . .
H11 H -0.0501 0.2949 0.4813 0.059 Uiso 1 1 calc R U . . .
C12 C -0.0647(3) 0.1615(3) 0.4293(2) 0.0732(11) Uani 1 1 d . . . . .
H12A H -0.0373 0.1965 0.3936 0.110 Uiso 1 1 calc R U . . .
H12B H -0.1416 0.1617 0.4282 0.110 Uiso 1 1 calc R U . . .
H12C H -0.0392 0.0889 0.4305 0.110 Uiso 1 1 calc R U . . .
C13 C -0.0783(3) 0.1751(3) 0.5415(2) 0.0765(12) Uani 1 1 d . . . . .
H13A H -0.0585 0.1011 0.5460 0.115 Uiso 1 1 calc R U . . .
H13B H -0.1548 0.1807 0.5382 0.115 Uiso 1 1 calc R U . . .
H13C H -0.0544 0.2147 0.5765 0.115 Uiso 1 1 calc R U . . .
C14 C 0.3293(2) 0.4040(2) 0.48582(13) 0.0410(6) Uani 1 1 d . . . . .
H14 H 0.2824 0.4669 0.4865 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3842(3) 0.4024(3) 0.42530(16) 0.0634(9) Uani 1 1 d . . . . .
H15A H 0.4339 0.3437 0.4240 0.095 Uiso 1 1 calc R U . . .
H15B H 0.4222 0.4685 0.4195 0.095 Uiso 1 1 calc R U . . .
H15C H 0.3319 0.3939 0.3936 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4085(3) 0.4169(3) 0.53634(17) 0.0632(9) Uani 1 1 d . . . . .
H16A H 0.4552 0.3558 0.5374 0.095 Uiso 1 1 calc R U . . .
H16B H 0.3711 0.4226 0.5745 0.095 Uiso 1 1 calc R U . . .
H16C H 0.4500 0.4806 0.5297 0.095 Uiso 1 1 calc R U . . .
C17 C -0.15322(19) 0.58328(19) 0.44182(10) 0.0304(5) Uani 1 1 d . . . . .
C18 C -0.1680(2) 0.6912(2) 0.45560(11) 0.0373(6) Uani 1 1 d . . . . .
C19 C -0.2696(2) 0.7314(2) 0.45836(13) 0.0498(8) Uani 1 1 d . . . . .
H19 H -0.2793 0.8032 0.4684 0.060 Uiso 1 1 calc R U . . .
C20 C -0.3564(2) 0.6703(3) 0.44694(15) 0.0574(9) Uani 1 1 d . . . . .
H20 H -0.4248 0.6999 0.4480 0.069 Uiso 1 1 calc R U . . .
C21 C -0.3422(2) 0.5659(3) 0.43403(14) 0.0500(8) Uani 1 1 d . . . . .
H21 H -0.4020 0.5236 0.4259 0.060 Uiso 1 1 calc R U . . .
C22 C -0.2432(2) 0.5201(2) 0.43244(12) 0.0380(6) Uani 1 1 d . . . . .
C23 C -0.0779(2) 0.7656(2) 0.46639(12) 0.0405(7) Uani 1 1 d . . . . .
H23 H -0.0128 0.7222 0.4705 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0620(3) 0.8388(3) 0.41295(16) 0.0691(10) Uani 1 1 d . . . . .
H24A H -0.0506 0.7970 0.3768 0.104 Uiso 1 1 calc R U . . .
H24B H -0.0007 0.8836 0.4201 0.104 Uiso 1 1 calc R U . . .
H24C H -0.1244 0.8828 0.4078 0.104 Uiso 1 1 calc R U . . .
C25 C -0.0898(3) 0.8291(3) 0.52374(16) 0.0670(10) Uani 1 1 d . . . . .
H25A H -0.1512 0.8752 0.5204 0.101 Uiso 1 1 calc R U . . .
H25B H -0.0267 0.8718 0.5300 0.101 Uiso 1 1 calc R U . . .
H25C H -0.0992 0.7813 0.5576 0.101 Uiso 1 1 calc R U . . .
C26 C -0.2398(2) 0.4016(2) 0.42461(13) 0.0453(7) Uani 1 1 d . . . . .
H26 H -0.1646 0.3799 0.4215 0.054 Uiso 1 1 calc R U . . .
C27 C -0.2870(2) 0.3480(3) 0.47971(16) 0.0591(9) Uani 1 1 d . . . . .
H27A H -0.2474 0.3685 0.5153 0.089 Uiso 1 1 calc R U . . .
H27B H -0.2835 0.2716 0.4748 0.089 Uiso 1 1 calc R U . . .
H27C H -0.3605 0.3695 0.4842 0.089 Uiso 1 1 calc R U . . .
C28 C -0.2963(3) 0.3646(3) 0.36804(17) 0.0681(10) Uani 1 1 d . . . . .
H28A H -0.3713 0.3807 0.3712 0.102 Uiso 1 1 calc R U . . .
H28B H -0.2870 0.2886 0.3635 0.102 Uiso 1 1 calc R U . . .
H28C H -0.2668 0.4007 0.3332 0.102 Uiso 1 1 calc R U . . .
C29 C 0.1192(2) 0.6306(2) 0.56902(11) 0.0313(5) Uani 1 1 d . . . . .
C30 C 0.2339(2) 0.7120(2) 0.49157(12) 0.0370(6) Uani 1 1 d . . . . .
C31 C 0.2428(3) 0.6915(3) 0.42522(13) 0.0607(10) Uani 1 1 d . . . . .
H31A H 0.2657 0.6190 0.4186 0.091 Uiso 1 1 calc R U . . .
H31B H 0.2943 0.7398 0.4078 0.091 Uiso 1 1 calc R U . . .
H31C H 0.1743 0.7025 0.4063 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3377(3) 0.6945(3) 0.52236(17) 0.0622(9) Uani 1 1 d . . . . .
H32A H 0.3294 0.7054 0.5654 0.093 Uiso 1 1 calc R U . . .
H32B H 0.3897 0.7441 0.5067 0.093 Uiso 1 1 calc R U . . .
H32C H 0.3616 0.6225 0.5149 0.093 Uiso 1 1 calc R U . . .
C33 C 0.1987(3) 0.8247(2) 0.50140(18) 0.0620(9) Uani 1 1 d . . . . .
H33A H 0.1336 0.8375 0.4793 0.093 Uiso 1 1 calc R U . . .
H33B H 0.2534 0.8728 0.4872 0.093 Uiso 1 1 calc R U . . .
H33C H 0.1865 0.8366 0.5441 0.093 Uiso 1 1 calc R U . . .
C34 C -0.0078(2) 0.5247(2) 0.63001(11) 0.0347(6) Uani 1 1 d . . . . .
C35 C 0.0615(3) 0.4460(3) 0.66122(14) 0.0583(9) Uani 1 1 d . . . . .
H35A H 0.0802 0.3897 0.6333 0.088 Uiso 1 1 calc R U . . .
H35B H 0.0238 0.4162 0.6954 0.088 Uiso 1 1 calc R U . . .
H35C H 0.1255 0.4809 0.6752 0.088 Uiso 1 1 calc R U . . .
C36 C -0.0302(3) 0.6184(3) 0.67114(13) 0.0546(8) Uani 1 1 d . . . . .
H36A H 0.0363 0.6499 0.6840 0.082 Uiso 1 1 calc R U . . .
H36B H -0.0694 0.5944 0.7062 0.082 Uiso 1 1 calc R U . . .
H36C H -0.0718 0.6708 0.6495 0.082 Uiso 1 1 calc R U . . .
C37 C -0.1103(3) 0.4752(3) 0.61092(14) 0.0568(9) Uani 1 1 d . . . . .
H37A H -0.1524 0.5269 0.5890 0.085 Uiso 1 1 calc R U . . .
H37B H -0.1490 0.4518 0.6463 0.085 Uiso 1 1 calc R U . . .
H37C H -0.0959 0.4149 0.5850 0.085 Uiso 1 1 calc R U . . .
N1 N 0.10388(15) 0.40553(14) 0.46019(9) 0.0264(4) Uani 1 1 d . . . . .
N2 N -0.05006(15) 0.54181(15) 0.43946(9) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.15419(16) 0.63710(15) 0.51371(9) 0.0305(5) Uani 1 1 d . . . . .
N4 N 0.04365(16) 0.55944(16) 0.57459(8) 0.0295(5) Uani 1 1 d . . . . .
H1 H 0.148(2) 0.673(2) 0.6043(16) 0.058(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.811(2) . ?
Al1 N2 1.818(2) . ?
Al1 N4 1.885(2) . ?
Al1 N3 1.935(2) . ?
Al1 C29 2.302(3) . ?
C1 C2 1.342(4) . ?
C1 N1 1.438(3) . ?
C1 C3 1.504(3) . ?
C2 N2 1.443(3) . ?
C2 C4 1.497(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.405(3) . ?
C5 C6 1.411(3) . ?
C5 N1 1.428(3) . ?
C6 C7 1.385(4) . ?
C6 C11 1.514(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(4) . ?
C11 C12 1.532(5) . ?
C11 C13 1.532(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.524(4) . ?
C14 C15 1.525(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.416(4) . ?
C17 N2 1.417(3) . ?
C17 C18 1.421(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.508(4) . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.520(4) . ?
C23 C25 1.525(4) . ?
C23 C24 1.531(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.531(4) . ?
C26 C27 1.532(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.318(3) . ?
C29 N4 1.328(3) . ?
C29 H1 1.02(3) . ?
C30 N3 1.479(3) . ?
C30 C32 1.507(4) . ?
C30 C31 1.512(4) . ?
C30 C33 1.520(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.471(3) . ?
C34 C35 1.507(4) . ?
C34 C37 1.512(4) . ?
C34 C36 1.534(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 94.29(9) . . ?
N1 Al1 N4 127.48(9) . . ?
N2 Al1 N4 123.31(10) . . ?
N1 Al1 N3 120.20(9) . . ?
N2 Al1 N3 124.23(10) . . ?
N4 Al1 N3 70.12(9) . . ?
N1 Al1 C29 132.28(9) . . ?
N2 Al1 C29 133.23(9) . . ?
N4 Al1 C29 35.23(9) . . ?
N3 Al1 C29 34.90(9) . . ?
C2 C1 N1 117.4(2) . . ?
C2 C1 C3 123.7(2) . . ?
N1 C1 C3 118.0(2) . . ?
C1 C2 N2 117.1(2) . . ?
C1 C2 C4 124.3(2) . . ?
N2 C2 C4 117.7(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.8(2) . . ?
C10 C5 N1 120.7(2) . . ?
C6 C5 N1 120.6(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 C11 118.7(2) . . ?
C5 C6 C11 122.0(2) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.6(2) . . ?
C9 C10 C14 118.9(2) . . ?
C5 C10 C14 121.5(2) . . ?
C6 C11 C12 112.0(3) . . ?
C6 C11 C13 111.1(3) . . ?
C12 C11 C13 110.8(3) . . ?
C6 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 113.0(2) . . ?
C10 C14 C15 110.6(2) . . ?
C16 C14 C15 110.9(3) . . ?
C10 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 N2 122.2(2) . . ?
C22 C17 C18 118.4(2) . . ?
N2 C17 C18 119.4(2) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 C23 118.0(2) . . ?
C17 C18 C23 122.8(2) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C26 116.4(3) . . ?
C17 C22 C26 124.0(2) . . ?
C18 C23 C25 113.1(3) . . ?
C18 C23 C24 111.0(2) . . ?
C25 C23 C24 110.3(3) . . ?
C18 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 112.8(3) . . ?
C22 C26 C27 109.8(3) . . ?
C28 C26 C27 110.1(3) . . ?
C22 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 112.1(2) . . ?
N3 C29 Al1 57.12(12) . . ?
N4 C29 Al1 54.97(12) . . ?
N3 C29 H1 124.5(18) . . ?
N4 C29 H1 123.3(18) . . ?
Al1 C29 H1 176.6(18) . . ?
N3 C30 C32 110.7(2) . . ?
N3 C30 C31 105.6(2) . . ?
C32 C30 C31 111.0(3) . . ?
N3 C30 C33 111.0(2) . . ?
C32 C30 C33 109.4(3) . . ?
C31 C30 C33 109.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 109.3(2) . . ?
N4 C34 C37 105.8(2) . . ?
C35 C34 C37 111.0(3) . . ?
N4 C34 C36 110.8(2) . . ?
C35 C34 C36 110.4(2) . . ?
C37 C34 C36 109.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 N1 C1 118.73(18) . . ?
C5 N1 Al1 136.47(15) . . ?
C1 N1 Al1 103.40(14) . . ?
C17 N2 C2 120.54(19) . . ?
C17 N2 Al1 135.04(16) . . ?
C2 N2 Al1 103.07(15) . . ?
C29 N3 C30 126.0(2) . . ?
C29 N3 Al1 87.98(15) . . ?
C30 N3 Al1 146.00(17) . . ?
C29 N4 C34 127.4(2) . . ?
C29 N4 Al1 89.80(14) . . ?
C34 N4 Al1 142.34(18) . . ?

_refine_diff_density_max         0.108
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.026




####end

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1990582'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H75 Al N4'
_chemical_formula_weight         795.15

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   20.250(3)
_cell_length_b                   12.5817(17)
_cell_length_c                   18.940(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4825.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.99
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   0.4651
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            29003
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             8323
_reflns_number_gt                7774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.958

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

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+1.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8323
_refine_ls_number_parameters     545
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.07009(3) 0.73096(5) 0.20414(4) 0.01380(14) Uani 1 1 d . . . . .
N1 N -0.01382(9) 0.68133(14) 0.21031(11) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.04853(9) 0.82132(15) 0.13301(11) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.13690(9) 0.62314(14) 0.22506(10) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.13633(9) 0.78467(15) 0.26997(11) 0.0165(4) Uani 1 1 d . . . . .
C1 C -0.05294(11) 0.73699(19) 0.15908(14) 0.0196(5) Uani 1 1 d . . . . .
C2 C -0.02069(12) 0.80864(19) 0.11901(13) 0.0203(5) Uani 1 1 d . . . . .
C3 C -0.12576(12) 0.7155(2) 0.15475(15) 0.0267(6) Uani 1 1 d . . . . .
H3A H -0.1476 0.7434 0.1971 0.040 Uiso 1 1 calc R U . . .
H3B H -0.1333 0.6387 0.1516 0.040 Uiso 1 1 calc R U . . .
H3C H -0.1440 0.7504 0.1128 0.040 Uiso 1 1 calc R U . . .
C4 C -0.05215(13) 0.8716(2) 0.06037(16) 0.0310(7) Uani 1 1 d . . . . .
H4A H -0.0425 0.8376 0.0150 0.046 Uiso 1 1 calc R U . . .
H4B H -0.0343 0.9440 0.0604 0.046 Uiso 1 1 calc R U . . .
H4C H -0.1000 0.8742 0.0676 0.046 Uiso 1 1 calc R U . . .
C5 C -0.04374(11) 0.58857(18) 0.24018(13) 0.0156(5) Uani 1 1 d . . . . .
C6 C -0.07839(12) 0.59534(19) 0.30425(13) 0.0197(5) Uani 1 1 d . . . . .
C7 C -0.11519(13) 0.5082(2) 0.32701(14) 0.0262(6) Uani 1 1 d . . . . .
H7 H -0.1393 0.5127 0.3699 0.031 Uiso 1 1 calc R U . . .
C8 C -0.11710(13) 0.4154(2) 0.28824(14) 0.0274(6) Uani 1 1 d . . . . .
H8 H -0.1439 0.3578 0.3033 0.033 Uiso 1 1 calc R U . . .
C9 C -0.07991(12) 0.4066(2) 0.22740(14) 0.0230(6) Uani 1 1 d . . . . .
H9 H -0.0800 0.3414 0.2021 0.028 Uiso 1 1 calc R U . . .
C10 C -0.04219(11) 0.49140(17) 0.20231(14) 0.0174(5) Uani 1 1 d . . . . .
C11 C -0.07641(13) 0.6941(2) 0.35034(14) 0.0247(6) Uani 1 1 d . . . . .
H11 H -0.0472 0.7478 0.3271 0.030 Uiso 1 1 calc R U . . .
C12 C -0.04712(14) 0.6668(2) 0.42241(14) 0.0292(6) Uani 1 1 d . . . . .
H12A H -0.0746 0.6128 0.4454 0.044 Uiso 1 1 calc R U . . .
H12B H -0.0458 0.7309 0.4518 0.044 Uiso 1 1 calc R U . . .
H12C H -0.0022 0.6392 0.4162 0.044 Uiso 1 1 calc R U . . .
C13 C -0.14482(16) 0.7435(3) 0.36039(19) 0.0504(9) Uani 1 1 d . . . . .
H13A H -0.1639 0.7602 0.3142 0.076 Uiso 1 1 calc R U . . .
H13B H -0.1408 0.8089 0.3882 0.076 Uiso 1 1 calc R U . . .
H13C H -0.1735 0.6932 0.3853 0.076 Uiso 1 1 calc R U . . .
C14 C -0.00146(12) 0.47811(18) 0.13562(13) 0.0192(5) Uani 1 1 d . . . . .
H14 H 0.0352 0.5312 0.1375 0.023 Uiso 1 1 calc R U . . .
C15 C -0.04131(15) 0.5003(2) 0.06849(14) 0.0320(7) Uani 1 1 d . . . . .
H15A H -0.0782 0.4500 0.0654 0.048 Uiso 1 1 calc R U . . .
H15B H -0.0127 0.4920 0.0271 0.048 Uiso 1 1 calc R U . . .
H15C H -0.0585 0.5730 0.0700 0.048 Uiso 1 1 calc R U . . .
C16 C 0.02986(13) 0.3679(2) 0.13052(15) 0.0258(6) Uani 1 1 d . . . . .
H16A H 0.0536 0.3522 0.1744 0.039 Uiso 1 1 calc R U . . .
H16B H 0.0608 0.3663 0.0907 0.039 Uiso 1 1 calc R U . . .
H16C H -0.0047 0.3146 0.1232 0.039 Uiso 1 1 calc R U . . .
C17 C 0.07881(11) 0.91601(18) 0.10593(13) 0.0182(5) Uani 1 1 d . . . . .
C18 C 0.11293(12) 0.9138(2) 0.04104(14) 0.0222(6) Uani 1 1 d . . . . .
C19 C 0.13711(13) 1.0083(2) 0.01287(15) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.1598 1.0071 -0.0310 0.033 Uiso 1 1 calc R U . . .
C20 C 0.12874(13) 1.1037(2) 0.04765(15) 0.0280(6) Uani 1 1 d . . . . .
H20 H 0.1446 1.1679 0.0274 0.034 Uiso 1 1 calc R U . . .
C21 C 0.09704(13) 1.1051(2) 0.11229(15) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.0925 1.1707 0.1367 0.030 Uiso 1 1 calc R U . . .
C22 C 0.07166(11) 1.01297(19) 0.14260(14) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.03697(12) 1.02081(19) 0.21413(15) 0.0248(6) Uani 1 1 d . . . . .
H23 H 0.0415 0.9504 0.2381 0.030 Uiso 1 1 calc R U . . .
C24 C 0.06745(15) 1.1044(2) 0.26238(15) 0.0314(6) Uani 1 1 d . . . . .
H24A H 0.1153 1.0931 0.2652 0.047 Uiso 1 1 calc R U . . .
H24B H 0.0481 1.0984 0.3096 0.047 Uiso 1 1 calc R U . . .
H24C H 0.0586 1.1754 0.2433 0.047 Uiso 1 1 calc R U . . .
C25 C -0.03704(13) 1.0437(2) 0.2060(2) 0.0402(7) Uani 1 1 d . . . . .
H25A H -0.0569 1.0529 0.2528 0.060 Uiso 1 1 calc R U . . .
H25B H -0.0583 0.9840 0.1818 0.060 Uiso 1 1 calc R U . . .
H25C H -0.0431 1.1087 0.1784 0.060 Uiso 1 1 calc R U . . .
C26 C 0.12409(15) 0.8117(2) -0.00024(16) 0.0325(7) Uani 1 1 d . . . . .
H26 H 0.1069 0.7508 0.0283 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0875(2) 0.8135(4) -0.0715(2) 0.0684(12) Uani 1 1 d . . . . .
H27A H 0.0408 0.8305 -0.0636 0.103 Uiso 1 1 calc R U . . .
H27B H 0.0910 0.7436 -0.0941 0.103 Uiso 1 1 calc R U . . .
H27C H 0.1073 0.8674 -0.1022 0.103 Uiso 1 1 calc R U . . .
C28 C 0.19737(16) 0.7936(3) -0.0142(2) 0.0469(9) Uani 1 1 d . . . . .
H28A H 0.2144 0.8509 -0.0441 0.070 Uiso 1 1 calc R U . . .
H28B H 0.2035 0.7253 -0.0381 0.070 Uiso 1 1 calc R U . . .
H28C H 0.2214 0.7931 0.0307 0.070 Uiso 1 1 calc R U . . .
C29 C 0.16617(12) 0.69094(19) 0.26754(13) 0.0167(5) Uani 1 1 d . . . . .
C30 C 0.15752(11) 0.51415(18) 0.22199(12) 0.0160(5) Uani 1 1 d . . . . .
C31 C 0.18920(11) 0.47749(19) 0.16053(13) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.20947(12) 0.3719(2) 0.15829(15) 0.0232(6) Uani 1 1 d . . . . .
H32 H 0.2302 0.3453 0.1169 0.028 Uiso 1 1 calc R U . . .
C33 C 0.20003(12) 0.30502(19) 0.21521(15) 0.0254(6) Uani 1 1 d . . . . .
H33 H 0.2152 0.2337 0.2132 0.030 Uiso 1 1 calc R U . . .
C34 C 0.16859(13) 0.34161(19) 0.27491(15) 0.0233(6) Uani 1 1 d . . . . .
H34 H 0.1623 0.2949 0.3137 0.028 Uiso 1 1 calc R U . . .
C35 C 0.14577(11) 0.44626(19) 0.27949(13) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.20369(12) 0.5498(2) 0.09838(13) 0.0211(5) Uani 1 1 d . . . . .
H36 H 0.1862 0.6221 0.1098 0.025 Uiso 1 1 calc R U . . .
C37 C 0.27825(13) 0.5593(2) 0.08705(16) 0.0313(7) Uani 1 1 d . . . . .
H37A H 0.2993 0.5827 0.1310 0.047 Uiso 1 1 calc R U . . .
H37B H 0.2871 0.6113 0.0497 0.047 Uiso 1 1 calc R U . . .
H37C H 0.2962 0.4901 0.0732 0.047 Uiso 1 1 calc R U . . .
C38 C 0.16965(15) 0.5113(2) 0.03100(15) 0.0348(7) Uani 1 1 d . . . . .
H38A H 0.1838 0.4385 0.0205 0.052 Uiso 1 1 calc R U . . .
H38B H 0.1817 0.5580 -0.0084 0.052 Uiso 1 1 calc R U . . .
H38C H 0.1217 0.5128 0.0377 0.052 Uiso 1 1 calc R U . . .
C39 C 0.10959(13) 0.4816(2) 0.34588(14) 0.0245(6) Uani 1 1 d . . . . .
H39 H 0.0873 0.5506 0.3350 0.029 Uiso 1 1 calc R U . . .
C40 C 0.05620(14) 0.4027(2) 0.36831(15) 0.0295(6) Uani 1 1 d . . . . .
H40A H 0.0770 0.3370 0.3849 0.044 Uiso 1 1 calc R U . . .
H40B H 0.0276 0.3869 0.3279 0.044 Uiso 1 1 calc R U . . .
H40C H 0.0298 0.4337 0.4065 0.044 Uiso 1 1 calc R U . . .
C41 C 0.15790(17) 0.5016(3) 0.40643(16) 0.0446(8) Uani 1 1 d . . . . .
H41A H 0.1796 0.4348 0.4193 0.067 Uiso 1 1 calc R U . . .
H41B H 0.1338 0.5295 0.4473 0.067 Uiso 1 1 calc R U . . .
H41C H 0.1912 0.5534 0.3915 0.067 Uiso 1 1 calc R U . . .
C42 C 0.16700(11) 0.87433(18) 0.30408(13) 0.0186(5) Uani 1 1 d . . . . .
C43 C 0.14381(12) 0.90698(19) 0.37042(14) 0.0218(6) Uani 1 1 d . . . . .
C44 C 0.17386(13) 0.9945(2) 0.40199(15) 0.0275(6) Uani 1 1 d . . . . .
H44 H 0.1586 1.0184 0.4467 0.033 Uiso 1 1 calc R U . . .
C45 C 0.22543(13) 1.0472(2) 0.36945(15) 0.0293(6) Uani 1 1 d . . . . .
H45 H 0.2456 1.1064 0.3920 0.035 Uiso 1 1 calc R U . . .
C46 C 0.24766(13) 1.0137(2) 0.30417(15) 0.0268(6) Uani 1 1 d . . . . .
H46 H 0.2835 1.0499 0.2825 0.032 Uiso 1 1 calc R U . . .
C47 C 0.21860(12) 0.92813(19) 0.26958(14) 0.0218(5) Uani 1 1 d . . . . .
C48 C 0.08706(13) 0.8518(2) 0.40837(14) 0.0252(6) Uani 1 1 d . . . . .
H48 H 0.0743 0.7878 0.3802 0.030 Uiso 1 1 calc R U . . .
C49 C 0.02681(14) 0.9254(2) 0.41262(17) 0.0334(7) Uani 1 1 d . . . . .
H49A H 0.0395 0.9923 0.4354 0.050 Uiso 1 1 calc R U . . .
H49B H -0.0080 0.8909 0.4403 0.050 Uiso 1 1 calc R U . . .
H49C H 0.0105 0.9401 0.3649 0.050 Uiso 1 1 calc R U . . .
C50 C 0.10750(17) 0.8144(3) 0.48208(17) 0.0434(8) Uani 1 1 d . . . . .
H50A H 0.1210 0.8758 0.5104 0.065 Uiso 1 1 calc R U . . .
H50B H 0.1445 0.7645 0.4781 0.065 Uiso 1 1 calc R U . . .
H50C H 0.0701 0.7789 0.5049 0.065 Uiso 1 1 calc R U . . .
C51 C 0.24272(12) 0.89519(19) 0.19629(15) 0.0240(6) Uani 1 1 d . . . . .
H51 H 0.2051 0.8595 0.1716 0.029 Uiso 1 1 calc R U . . .
C52 C 0.29946(13) 0.8149(2) 0.20096(19) 0.0349(7) Uani 1 1 d . . . . .
H52A H 0.3349 0.8443 0.2304 0.052 Uiso 1 1 calc R U . . .
H52B H 0.3165 0.8005 0.1535 0.052 Uiso 1 1 calc R U . . .
H52C H 0.2833 0.7487 0.2220 0.052 Uiso 1 1 calc R U . . .
C53 C 0.26433(13) 0.9895(2) 0.15073(16) 0.0317(6) Uani 1 1 d . . . . .
H53A H 0.3050 1.0201 0.1701 0.048 Uiso 1 1 calc R U . . .
H53B H 0.2295 1.0436 0.1506 0.048 Uiso 1 1 calc R U . . .
H53C H 0.2724 0.9653 0.1023 0.048 Uiso 1 1 calc R U . . .
H1 H 0.2069(13) 0.6742(18) 0.2936(13) 0.012(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8140(18) . ?
Al1 N2 1.816(2) . ?
Al1 N4 1.952(2) . ?
Al1 N3 1.956(2) . ?
Al1 C29 2.341(3) . ?
N1 C5 1.431(3) . ?
N1 C1 1.435(3) . ?
N2 C17 1.435(3) . ?
N2 C2 1.435(3) . ?
N3 C29 1.314(3) . ?
N3 C30 1.435(3) . ?
N4 C29 1.326(3) . ?
N4 C42 1.441(3) . ?
C1 C2 1.347(3) . ?
C1 C3 1.501(3) . ?
C2 C4 1.506(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.404(4) . ?
C5 C10 1.418(3) . ?
C6 C7 1.394(4) . ?
C6 C11 1.519(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(4) . ?
C11 C12 1.527(4) . ?
C11 C13 1.531(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.527(3) . ?
C14 C15 1.532(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.410(4) . ?
C17 C22 1.411(3) . ?
C18 C19 1.392(4) . ?
C18 C26 1.521(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.529(4) . ?
C23 C24 1.524(4) . ?
C23 C25 1.534(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.524(4) . ?
C26 C27 1.541(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H1 0.98(3) . ?
C30 C35 1.404(3) . ?
C30 C31 1.407(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.516(3) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(3) . ?
C34 H34 0.9500 . ?
C35 C39 1.522(4) . ?
C36 C38 1.529(4) . ?
C36 C37 1.530(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.528(4) . ?
C39 C41 1.528(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.403(4) . ?
C42 C47 1.406(4) . ?
C43 C44 1.393(4) . ?
C43 C48 1.523(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(4) . ?
C46 H46 0.9500 . ?
C47 C51 1.529(4) . ?
C48 C50 1.530(4) . ?
C48 C49 1.534(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.531(4) . ?
C51 C52 1.532(3) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
N1 Al1 N2 92.19(9) . . ?
N1 Al1 N4 136.19(10) . . ?
N2 Al1 N4 114.98(9) . . ?
N1 Al1 N3 113.32(8) . . ?
N2 Al1 N3 138.63(9) . . ?
N4 Al1 N3 68.62(8) . . ?
N1 Al1 C29 132.17(9) . . ?
N2 Al1 C29 135.63(9) . . ?
N4 Al1 C29 34.49(8) . . ?
N3 Al1 C29 34.13(8) . . ?
C5 N1 C1 115.56(17) . . ?
C5 N1 Al1 134.64(15) . . ?
C1 N1 Al1 107.78(15) . . ?
C17 N2 C2 116.34(19) . . ?
C17 N2 Al1 133.02(16) . . ?
C2 N2 Al1 107.59(15) . . ?
C29 N3 C30 120.93(19) . . ?
C29 N3 Al1 89.19(14) . . ?
C30 N3 Al1 148.86(15) . . ?
C29 N4 C42 121.04(19) . . ?
C29 N4 Al1 89.03(15) . . ?
C42 N4 Al1 148.61(16) . . ?
C2 C1 N1 116.1(2) . . ?
C2 C1 C3 124.5(2) . . ?
N1 C1 C3 119.4(2) . . ?
C1 C2 N2 116.3(2) . . ?
C1 C2 C4 124.2(2) . . ?
N2 C2 C4 119.4(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.0(2) . . ?
C6 C5 N1 120.2(2) . . ?
C10 C5 N1 119.6(2) . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 C11 118.7(2) . . ?
C5 C6 C11 122.2(2) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 118.4(2) . . ?
C9 C10 C14 119.8(2) . . ?
C5 C10 C14 121.9(2) . . ?
C6 C11 C12 109.9(2) . . ?
C6 C11 C13 112.3(2) . . ?
C12 C11 C13 109.4(2) . . ?
C6 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 112.2(2) . . ?
C10 C14 C15 112.6(2) . . ?
C16 C14 C15 109.4(2) . . ?
C10 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.8(2) . . ?
C18 C17 N2 120.3(2) . . ?
C22 C17 N2 119.9(2) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 C26 118.2(2) . . ?
C17 C18 C26 122.5(2) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.6(2) . . ?
C21 C22 C23 118.8(2) . . ?
C17 C22 C23 122.6(2) . . ?
C24 C23 C22 112.9(2) . . ?
C24 C23 C25 109.0(2) . . ?
C22 C23 C25 111.9(2) . . ?
C24 C23 H23 107.6 . . ?
C22 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C28 111.1(2) . . ?
C18 C26 C27 111.5(3) . . ?
C28 C26 C27 108.6(3) . . ?
C18 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 113.1(2) . . ?
N3 C29 Al1 56.68(12) . . ?
N4 C29 Al1 56.48(12) . . ?
N3 C29 H1 123.1(14) . . ?
N4 C29 H1 123.7(14) . . ?
Al1 C29 H1 179.2(15) . . ?
C35 C30 C31 121.3(2) . . ?
C35 C30 N3 120.0(2) . . ?
C31 C30 N3 118.7(2) . . ?
C32 C31 C30 118.2(2) . . ?
C32 C31 C36 119.5(2) . . ?
C30 C31 C36 122.3(2) . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.2(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 117.9(2) . . ?
C34 C35 C39 119.1(2) . . ?
C30 C35 C39 123.0(2) . . ?
C31 C36 C38 111.7(2) . . ?
C31 C36 C37 110.3(2) . . ?
C38 C36 C37 110.7(2) . . ?
C31 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C40 112.4(2) . . ?
C35 C39 C41 111.1(2) . . ?
C40 C39 C41 110.6(2) . . ?
C35 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C41 C39 H39 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 121.6(2) . . ?
C43 C42 N4 119.1(2) . . ?
C47 C42 N4 119.3(2) . . ?
C44 C43 C42 118.0(2) . . ?
C44 C43 C48 119.2(2) . . ?
C42 C43 C48 122.8(2) . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 121.3(2) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 117.9(2) . . ?
C46 C47 C51 120.1(2) . . ?
C42 C47 C51 121.9(2) . . ?
C43 C48 C50 111.5(2) . . ?
C43 C48 C49 110.4(2) . . ?
C50 C48 C49 110.7(3) . . ?
C43 C48 H48 108.0 . . ?
C50 C48 H48 108.0 . . ?
C49 C48 H48 108.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C53 113.1(2) . . ?
C47 C51 C52 111.5(2) . . ?
C53 C51 C52 109.2(2) . . ?
C47 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.031


