# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2020867'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Northwest University
China
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;

_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C198 H264 Al6 N18'
_chemical_formula_sum            'C198 H264 Al6 N18'
_chemical_formula_weight         3058.14
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0990(17)
_cell_length_b                   18.593(2)
_cell_length_c                   21.710(2)
_cell_angle_alpha                110.622(3)
_cell_angle_beta                 112.963(3)
_cell_angle_gamma                90.689(3)
_cell_volume                     5857.9(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.424
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_temperature      150.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10198
_reflns_number_total             21315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         21315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C39(H39), C42(H42), C51(H51),
 C54(H54), C67(H67), C70(H70), C79(H79), C82(H82)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C35(H35), C36(H36),
 C37(H37), C47(H47), C48(H48), C49(H49), C63(H63), C64(H64), C65(H65), C75(H75),
  C76(H76), C77(H77), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
 C91(H91), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.29070(8) 0.24439(7) 0.61139(7) 0.0386(3) Uani 1 1 d . . . . .
Al2 Al 0.29583(8) 0.13816(7) 0.27950(7) 0.0374(3) Uani 1 1 d . . . . .
Al3 Al 0.71453(8) 0.25329(7) 0.81204(7) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.1304(3) 0.2171(2) 0.5907(2) 0.0433(11) Uani 1 1 d . . . . .
C2 C 0.1479(3) 0.2936(2) 0.6101(2) 0.0481(12) Uani 1 1 d . . . . .
C3 C 0.0416(3) 0.1710(3) 0.5635(3) 0.0554(13) Uani 1 1 d . . . . .
H3A H 0.0036 0.2067 0.5763 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.0461 0.1329 0.5860 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.0177 0.1436 0.5106 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.0843(3) 0.3493(3) 0.6058(3) 0.0684(16) Uani 1 1 d . . . . .
H4A H 0.0840 0.3722 0.5714 0.103 Uiso 1 1 calc GR . . . .
H4B H 0.1012 0.3909 0.6538 0.103 Uiso 1 1 calc GR . . . .
H4C H 0.0266 0.3210 0.5894 0.103 Uiso 1 1 calc GR . . . .
C5 C 0.1941(2) 0.0965(2) 0.5904(3) 0.0415(11) Uani 1 1 d . . . . .
C6 C 0.2216(3) 0.0838(3) 0.6548(3) 0.0450(11) Uani 1 1 d . . . . .
C7 C 0.2190(3) 0.0069(3) 0.6514(3) 0.0554(13) Uani 1 1 d . . . . .
H7 H 0.2382 -0.0025 0.6948 0.066 Uiso 1 1 calc R . . . .
C8 C 0.1888(3) -0.0552(3) 0.5851(3) 0.0573(13) Uani 1 1 d . . . . .
H8 H 0.1872 -0.1071 0.5831 0.069 Uiso 1 1 calc R . . . .
C9 C 0.1611(3) -0.0423(3) 0.5222(3) 0.0512(12) Uani 1 1 d . . . . .
H9 H 0.1409 -0.0856 0.4770 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1619(3) 0.0336(2) 0.5229(3) 0.0421(11) Uani 1 1 d . . . . .
C11 C 0.2517(3) 0.1501(3) 0.7287(2) 0.0505(12) Uani 1 1 d . . . . .
H11 H 0.2720 0.1980 0.7244 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3255(3) 0.1377(3) 0.7895(3) 0.0676(15) Uani 1 1 d . . . . .
H12A H 0.3068 0.0922 0.7964 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.3427 0.1840 0.8345 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.3746 0.1288 0.7768 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.1751(3) 0.1658(3) 0.7492(3) 0.0798(17) Uani 1 1 d . . . . .
H13A H 0.1287 0.1766 0.7112 0.120 Uiso 1 1 calc GR . . . .
H13B H 0.1939 0.2109 0.7954 0.120 Uiso 1 1 calc GR . . . .
H13C H 0.1538 0.1199 0.7542 0.120 Uiso 1 1 calc GR . . . .
C14 C 0.1305(3) 0.0438(3) 0.4523(2) 0.0488(12) Uani 1 1 d . . . . .
H14 H 0.1296 0.1006 0.4630 0.059 Uiso 1 1 calc R . . . .
C15 C 0.0381(3) -0.0011(3) 0.3991(3) 0.0615(14) Uani 1 1 d . . . . .
H15A H 0.0380 -0.0573 0.3847 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.0186 0.0117 0.3559 0.092 Uiso 1 1 calc GR . . . .
H15C H -0.0009 0.0140 0.4229 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.1908(3) 0.0186(3) 0.4143(3) 0.0637(14) Uani 1 1 d . . . . .
H16A H 0.2488 0.0493 0.4462 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.1689 0.0274 0.3691 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.1932 -0.0369 0.4034 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.2671(3) 0.4066(2) 0.6775(3) 0.0444(11) Uani 1 1 d . . . . .
C18 C 0.2913(3) 0.4597(3) 0.6522(3) 0.0510(12) Uani 1 1 d . . . . .
C19 C 0.3223(3) 0.5378(3) 0.6991(3) 0.0688(15) Uani 1 1 d . . . . .
H19 H 0.3395 0.5739 0.6830 0.083 Uiso 1 1 calc R . . . .
C20 C 0.3281(4) 0.5631(3) 0.7691(3) 0.0832(18) Uani 1 1 d . . . . .
H20 H 0.3482 0.6166 0.8003 0.100 Uiso 1 1 calc R . . . .
C21 C 0.3051(4) 0.5111(3) 0.7934(3) 0.0735(16) Uani 1 1 d . . . . .
H21 H 0.3098 0.5292 0.8416 0.088 Uiso 1 1 calc R . . . .
C22 C 0.2751(3) 0.4329(3) 0.7491(3) 0.0527(12) Uani 1 1 d . . . . .
C23 C 0.2829(3) 0.4341(3) 0.5755(3) 0.0580(13) Uani 1 1 d . . . . .
H23 H 0.2389 0.3852 0.5452 0.070 Uiso 1 1 calc R . . . .
C24 C 0.2537(5) 0.4938(3) 0.5419(3) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.1984 0.5056 0.5429 0.156 Uiso 1 1 calc GR . . . .
H24B H 0.2469 0.4726 0.4915 0.156 Uiso 1 1 calc GR . . . .
H24C H 0.2969 0.5417 0.5696 0.156 Uiso 1 1 calc GR . . . .
C25 C 0.3698(3) 0.4145(3) 0.5727(3) 0.0823(18) Uani 1 1 d . . . . .
H25A H 0.4129 0.4624 0.5987 0.123 Uiso 1 1 calc GR . . . .
H25B H 0.3616 0.3916 0.5220 0.123 Uiso 1 1 calc GR . . . .
H25C H 0.3896 0.3772 0.5956 0.123 Uiso 1 1 calc GR . . . .
C26 C 0.2569(3) 0.3777(3) 0.7809(3) 0.0583(13) Uani 1 1 d . . . . .
H26 H 0.2304 0.3254 0.7405 0.070 Uiso 1 1 calc R . . . .
C27 C 0.3403(3) 0.3687(3) 0.8366(3) 0.0691(15) Uani 1 1 d . . . . .
H27A H 0.3790 0.3489 0.8135 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.3271 0.3319 0.8557 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.3683 0.4195 0.8765 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.1940(4) 0.4024(4) 0.8165(4) 0.102(2) Uani 1 1 d . . . . .
H28A H 0.2203 0.4519 0.8585 0.154 Uiso 1 1 calc GR . . . .
H28B H 0.1814 0.3621 0.8323 0.154 Uiso 1 1 calc GR . . . .
H28C H 0.1404 0.4088 0.7812 0.154 Uiso 1 1 calc GR . . . .
C29 C 0.2519(3) 0.1780(2) 0.1680(2) 0.0443(11) Uani 1 1 d . . . . .
C30 C 0.3401(3) 0.1837(2) 0.1941(2) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.1946(3) 0.1817(3) 0.0964(2) 0.0599(13) Uani 1 1 d . . . . .
H31A H 0.2302 0.2004 0.0772 0.090 Uiso 1 1 calc GR . . . .
H31B H 0.1545 0.2176 0.1034 0.090 Uiso 1 1 calc GR . . . .
H31C H 0.1620 0.1296 0.0621 0.090 Uiso 1 1 calc GR . . . .
C32 C 0.3940(3) 0.1959(3) 0.1568(3) 0.0604(14) Uani 1 1 d . . . . .
H32A H 0.4045 0.1454 0.1295 0.091 Uiso 1 1 calc GR . . . .
H32B H 0.4492 0.2294 0.1932 0.091 Uiso 1 1 calc GR . . . .
H32C H 0.3635 0.2209 0.1235 0.091 Uiso 1 1 calc GR . . . .
C33 C 0.1351(3) 0.1869(2) 0.2088(2) 0.0428(11) Uani 1 1 d . . . . .
C34 C 0.1342(3) 0.2669(2) 0.2391(2) 0.0438(11) Uani 1 1 d . . . . .
C35 C 0.0587(3) 0.2912(3) 0.2446(3) 0.0580(13) Uani 1 1 d . . . . .
H35 H 0.0575 0.3453 0.2649 0.070 Uiso 1 1 calc R . . . .
C36 C -0.0139(3) 0.2373(3) 0.2210(3) 0.0620(14) Uani 1 1 d . . . . .
H36 H -0.0639 0.2543 0.2262 0.074 Uiso 1 1 calc R . . . .
C37 C -0.0130(3) 0.1585(3) 0.1896(3) 0.0591(13) Uani 1 1 d . . . . .
H37 H -0.0630 0.1217 0.1731 0.071 Uiso 1 1 calc R . . . .
C38 C 0.0602(3) 0.1317(2) 0.1817(3) 0.0507(12) Uani 1 1 d . . . . .
C39 C 0.2129(3) 0.3288(2) 0.2688(3) 0.0514(12) Uani 1 1 d . . . . .
H39 H 0.2619 0.3015 0.2650 0.062 Uiso 1 1 calc R . . . .
C40 C 0.2393(3) 0.3802(3) 0.3488(3) 0.0617(14) Uani 1 1 d . . . . .
H40A H 0.1926 0.4084 0.3538 0.093 Uiso 1 1 calc GR . . . .
H40B H 0.2917 0.4176 0.3668 0.093 Uiso 1 1 calc GR . . . .
H40C H 0.2504 0.3473 0.3770 0.093 Uiso 1 1 calc GR . . . .
C41 C 0.1979(3) 0.3793(3) 0.2247(3) 0.0685(15) Uani 1 1 d . . . . .
H41A H 0.1783 0.3459 0.1733 0.103 Uiso 1 1 calc GR . . . .
H41B H 0.2518 0.4140 0.2413 0.103 Uiso 1 1 calc GR . . . .
H41C H 0.1538 0.4105 0.2312 0.103 Uiso 1 1 calc GR . . . .
C42 C 0.0579(3) 0.0453(3) 0.1477(3) 0.0679(16) Uani 1 1 d . . . . .
H42 H 0.1085 0.0382 0.1352 0.082 Uiso 1 1 calc R . . . .
C43 C -0.0234(4) 0.0038(4) 0.0773(4) 0.132(3) Uani 1 1 d . . . . .
H43A H -0.0736 0.0032 0.0886 0.198 Uiso 1 1 calc GR . . . .
H43B H -0.0170 -0.0499 0.0534 0.198 Uiso 1 1 calc GR . . . .
H43C H -0.0317 0.0317 0.0450 0.198 Uiso 1 1 calc GR . . . .
C44 C 0.0682(4) 0.0076(3) 0.2012(4) 0.101(2) Uani 1 1 d . . . . .
H44A H 0.1181 0.0370 0.2470 0.151 Uiso 1 1 calc GR . . . .
H44B H 0.0770 -0.0463 0.1813 0.151 Uiso 1 1 calc GR . . . .
H44C H 0.0161 0.0075 0.2099 0.151 Uiso 1 1 calc GR . . . .
C45 C 0.4722(3) 0.1917(2) 0.3019(2) 0.0438(11) Uani 1 1 d . . . . .
C46 C 0.5076(3) 0.2651(2) 0.3572(2) 0.0469(11) Uani 1 1 d . . . . .
C47 C 0.5974(3) 0.2829(3) 0.4017(3) 0.0660(15) Uani 1 1 d . . . . .
H47 H 0.6222 0.3328 0.4399 0.079 Uiso 1 1 calc R . . . .
C48 C 0.6489(3) 0.2279(3) 0.3900(3) 0.0744(17) Uani 1 1 d . . . . .
H48 H 0.7089 0.2399 0.4206 0.089 Uiso 1 1 calc R . . . .
C49 C 0.6147(3) 0.1565(3) 0.3348(3) 0.0661(15) Uani 1 1 d . . . . .
H49 H 0.6516 0.1199 0.3270 0.079 Uiso 1 1 calc R . . . .
C50 C 0.5261(3) 0.1356(2) 0.2894(3) 0.0503(12) Uani 1 1 d . . . . .
C51 C 0.4541(3) 0.3287(2) 0.3692(2) 0.0501(12) Uani 1 1 d . . . . .
H51 H 0.3943 0.3023 0.3536 0.060 Uiso 1 1 calc R . . . .
C52 C 0.4856(3) 0.3841(3) 0.4483(3) 0.0675(15) Uani 1 1 d . . . . .
H52A H 0.4899 0.3540 0.4782 0.101 Uiso 1 1 calc GR . . . .
H52B H 0.4447 0.4199 0.4531 0.101 Uiso 1 1 calc GR . . . .
H52C H 0.5424 0.4141 0.4646 0.101 Uiso 1 1 calc GR . . . .
C53 C 0.4479(3) 0.3741(3) 0.3218(3) 0.0687(15) Uani 1 1 d . . . . .
H53A H 0.5060 0.3942 0.3303 0.103 Uiso 1 1 calc GR . . . .
H53B H 0.4177 0.4178 0.3339 0.103 Uiso 1 1 calc GR . . . .
H53C H 0.4159 0.3396 0.2706 0.103 Uiso 1 1 calc GR . . . .
C54 C 0.4907(3) 0.0562(2) 0.2276(3) 0.0563(13) Uani 1 1 d . . . . .
H54 H 0.4282 0.0544 0.1986 0.068 Uiso 1 1 calc R . . . .
C55 C 0.4981(3) -0.0074(3) 0.2577(3) 0.0736(16) Uani 1 1 d . . . . .
H55A H 0.5587 -0.0045 0.2891 0.110 Uiso 1 1 calc GR . . . .
H55B H 0.4766 -0.0587 0.2175 0.110 Uiso 1 1 calc GR . . . .
H55C H 0.4638 -0.0001 0.2859 0.110 Uiso 1 1 calc GR . . . .
C56 C 0.5363(4) 0.0410(3) 0.1770(3) 0.0779(17) Uani 1 1 d . . . . .
H56A H 0.5314 0.0823 0.1582 0.117 Uiso 1 1 calc GR . . . .
H56B H 0.5094 -0.0096 0.1364 0.117 Uiso 1 1 calc GR . . . .
H56C H 0.5974 0.0404 0.2039 0.117 Uiso 1 1 calc GR . . . .
C57 C 0.7974(3) 0.3927(2) 0.9085(3) 0.0475(12) Uani 1 1 d . . . . .
C58 C 0.8051(3) 0.3882(2) 0.8487(2) 0.0415(11) Uani 1 1 d . . . . .
C59 C 0.8200(3) 0.4648(3) 0.9771(3) 0.0635(14) Uani 1 1 d . . . . .
H59A H 0.8584 0.5054 0.9783 0.095 Uiso 1 1 calc GR . . . .
H59B H 0.8492 0.4516 1.0196 0.095 Uiso 1 1 calc GR . . . .
H59C H 0.7672 0.4841 0.9780 0.095 Uiso 1 1 calc GR . . . .
C60 C 0.8408(3) 0.4556(2) 0.8388(3) 0.0599(14) Uani 1 1 d . . . . .
H60A H 0.7936 0.4721 0.8062 0.090 Uiso 1 1 calc GR . . . .
H60B H 0.8821 0.4394 0.8177 0.090 Uiso 1 1 calc GR . . . .
H60C H 0.8699 0.4991 0.8859 0.090 Uiso 1 1 calc GR . . . .
C61 C 0.7969(3) 0.2971(2) 0.7308(3) 0.0437(11) Uani 1 1 d . . . . .
C62 C 0.7469(3) 0.3047(2) 0.6661(3) 0.0435(11) Uani 1 1 d . . . . .
C63 C 0.7699(3) 0.2788(3) 0.6075(3) 0.0617(14) Uani 1 1 d . . . . .
H63 H 0.7332 0.2811 0.5625 0.074 Uiso 1 1 calc R . . . .
C64 C 0.8461(4) 0.2497(3) 0.6152(3) 0.0676(15) Uani 1 1 d . . . . .
H64 H 0.8626 0.2332 0.5760 0.081 Uiso 1 1 calc R . . . .
C65 C 0.8967(3) 0.2452(3) 0.6792(3) 0.0662(15) Uani 1 1 d . . . . .
H65 H 0.9488 0.2255 0.6836 0.079 Uiso 1 1 calc R . . . .
C66 C 0.8769(3) 0.2676(2) 0.7387(3) 0.0513(12) Uani 1 1 d . . . . .
C67 C 0.9341(3) 0.2615(3) 0.8086(3) 0.0647(15) Uani 1 1 d . . . . .
H67 H 0.8994 0.2656 0.8372 0.078 Uiso 1 1 calc R . . . .
C68 C 0.9666(4) 0.1849(3) 0.7984(4) 0.111(3) Uani 1 1 d . . . . .
H68A H 0.9180 0.1417 0.7661 0.167 Uiso 1 1 calc GR . . . .
H68B H 0.9952 0.1807 0.8456 0.167 Uiso 1 1 calc GR . . . .
H68C H 1.0079 0.1826 0.7769 0.167 Uiso 1 1 calc GR . . . .
C69 C 1.0110(5) 0.3270(4) 0.8536(4) 0.130(3) Uani 1 1 d . . . . .
H69A H 1.0480 0.3228 0.8281 0.195 Uiso 1 1 calc GR . . . .
H69B H 1.0437 0.3234 0.9006 0.195 Uiso 1 1 calc GR . . . .
H69C H 0.9910 0.3773 0.8615 0.195 Uiso 1 1 calc GR . . . .
C70 C 0.6662(3) 0.3421(3) 0.6562(3) 0.0502(12) Uani 1 1 d . . . . .
H70 H 0.6617 0.3614 0.7038 0.060 Uiso 1 1 calc R . . . .
C71 C 0.5838(3) 0.2827(3) 0.5994(3) 0.0675(15) Uani 1 1 d . . . . .
H71A H 0.5867 0.2624 0.5523 0.101 Uiso 1 1 calc GR . . . .
H71B H 0.5333 0.3083 0.5954 0.101 Uiso 1 1 calc GR . . . .
H71C H 0.5790 0.2395 0.6145 0.101 Uiso 1 1 calc GR . . . .
C72 C 0.6711(3) 0.4116(3) 0.6357(3) 0.0648(14) Uani 1 1 d . . . . .
H72A H 0.7249 0.4481 0.6708 0.097 Uiso 1 1 calc GR . . . .
H72B H 0.6219 0.4379 0.6361 0.097 Uiso 1 1 calc GR . . . .
H72C H 0.6698 0.3936 0.5871 0.097 Uiso 1 1 calc GR . . . .
C73 C 0.7638(3) 0.3137(2) 0.9696(2) 0.0450(11) Uani 1 1 d . . . . .
C74 C 0.6943(3) 0.3233(3) 0.9909(3) 0.0536(12) Uani 1 1 d . . . . .
C75 C 0.7047(4) 0.3144(3) 1.0540(3) 0.0711(15) Uani 1 1 d . . . . .
H75 H 0.6589 0.3216 1.0688 0.085 Uiso 1 1 calc R . . . .
C76 C 0.7788(4) 0.2955(3) 1.0964(3) 0.0804(17) Uani 1 1 d . . . . .
H76 H 0.7835 0.2886 1.1390 0.096 Uiso 1 1 calc R . . . .
C77 C 0.8465(4) 0.2868(3) 1.0751(3) 0.0714(15) Uani 1 1 d . . . . .
H77 H 0.8985 0.2751 1.1043 0.086 Uiso 1 1 calc R . . . .
C78 C 0.8396(3) 0.2949(3) 1.0130(3) 0.0539(12) Uani 1 1 d . . . . .
C79 C 0.6104(3) 0.3417(3) 0.9444(3) 0.0604(14) Uani 1 1 d . . . . .
H79 H 0.6199 0.3532 0.9059 0.072 Uiso 1 1 calc R . . . .
C80 C 0.5837(4) 0.4141(3) 0.9880(3) 0.098(2) Uani 1 1 d . . . . .
H80A H 0.5735 0.4045 1.0260 0.147 Uiso 1 1 calc GR . . . .
H80B H 0.5309 0.4248 0.9555 0.147 Uiso 1 1 calc GR . . . .
H80C H 0.6300 0.4592 1.0104 0.147 Uiso 1 1 calc GR . . . .
C81 C 0.5393(3) 0.2703(3) 0.9064(3) 0.0861(19) Uani 1 1 d . . . . .
H81A H 0.5583 0.2254 0.8790 0.129 Uiso 1 1 calc GR . . . .
H81B H 0.4870 0.2808 0.8731 0.129 Uiso 1 1 calc GR . . . .
H81C H 0.5270 0.2587 0.9427 0.129 Uiso 1 1 calc GR . . . .
C82 C 0.9158(3) 0.2839(3) 0.9924(3) 0.0696(15) Uani 1 1 d . . . . .
H82 H 0.8963 0.2829 0.9422 0.084 Uiso 1 1 calc R . . . .
C83 C 0.9457(4) 0.2065(3) 0.9917(4) 0.106(2) Uani 1 1 d . . . . .
H83A H 0.9679 0.2071 1.0409 0.159 Uiso 1 1 calc GR . . . .
H83B H 0.9914 0.1994 0.9746 0.159 Uiso 1 1 calc GR . . . .
H83C H 0.8970 0.1635 0.9592 0.159 Uiso 1 1 calc GR . . . .
C84 C 0.9908(3) 0.3515(4) 1.0431(4) 0.103(2) Uani 1 1 d . . . . .
H84A H 0.9715 0.4006 1.0418 0.154 Uiso 1 1 calc GR . . . .
H84B H 1.0377 0.3439 1.0274 0.154 Uiso 1 1 calc GR . . . .
H84C H 1.0115 0.3535 1.0927 0.154 Uiso 1 1 calc GR . . . .
C85 C 0.2304(3) 0.2210(2) 0.4606(2) 0.0420(11) Uani 1 1 d . . . . .
H85 H 0.1813 0.2380 0.4677 0.050 Uiso 1 1 calc R . . . .
C86 C 0.2268(3) 0.1992(2) 0.3922(2) 0.0408(11) Uani 1 1 d . . . . .
H86 H 0.1753 0.1998 0.3539 0.049 Uiso 1 1 calc R . . . .
C87 C 0.2994(3) 0.1754(2) 0.3773(2) 0.0377(10) Uani 1 1 d . . . . .
C88 C 0.3696(3) 0.1778(2) 0.4388(2) 0.0426(11) Uani 1 1 d . . . . .
H88 H 0.4209 0.1639 0.4341 0.051 Uiso 1 1 calc R . . . .
C89 C 0.3694(3) 0.1988(2) 0.5057(2) 0.0451(11) Uani 1 1 d . . . . .
H89 H 0.4201 0.1989 0.5450 0.054 Uiso 1 1 calc R . . . .
C90 C 0.5591(3) 0.3157(2) 0.7606(2) 0.0419(11) Uani 1 1 d . . . . .
H90 H 0.5985 0.3636 0.7898 0.050 Uiso 1 1 calc R . . . .
C91 C 0.4725(3) 0.3168(2) 0.7206(2) 0.0404(11) Uani 1 1 d . . . . .
H91 H 0.4543 0.3655 0.7237 0.048 Uiso 1 1 calc R . . . .
C92 C 0.4122(3) 0.2481(2) 0.6764(2) 0.0387(10) Uani 1 1 d . . . . .
C93 C 0.4441(3) 0.1792(2) 0.6783(2) 0.0448(11) Uani 1 1 d . . . . .
H93 H 0.4060 0.1305 0.6514 0.054 Uiso 1 1 calc R . . . .
C94 C 0.5306(3) 0.1815(2) 0.7189(2) 0.0436(11) Uani 1 1 d . . . . .
H94 H 0.5500 0.1337 0.7186 0.052 Uiso 1 1 calc R . . . .
C95 C 0.2753(3) -0.0228(2) 0.1864(2) 0.0415(11) Uani 1 1 d . . . . .
H95 H 0.2685 0.0000 0.1521 0.050 Uiso 1 1 calc R . . . .
C96 C 0.2723(3) -0.1024(2) 0.1649(2) 0.0416(11) Uani 1 1 d . . . . .
H96 H 0.2648 -0.1324 0.1168 0.050 Uiso 1 1 calc R . . . .
C97 C 0.2800(2) -0.1405(2) 0.2119(2) 0.0366(10) Uani 1 1 d . . . . .
C98 C 0.2898(3) -0.0909(2) 0.2813(2) 0.0430(11) Uani 1 1 d . . . . .
H98 H 0.2938 -0.1123 0.3160 0.052 Uiso 1 1 calc R . . . .
C99 C 0.2938(3) -0.0111(2) 0.2999(2) 0.0402(10) Uani 1 1 d . . . . .
H99 H 0.3014 0.0205 0.3478 0.048 Uiso 1 1 calc R . . . .
N1 N 0.2009(2) 0.17526(18) 0.59339(19) 0.0405(9) Uani 1 1 d . . . . .
N2 N 0.2360(2) 0.32674(18) 0.62982(19) 0.0444(9) Uani 1 1 d . . . . .
N3 N 0.2136(2) 0.15919(18) 0.20876(18) 0.0401(9) Uani 1 1 d . . . . .
N4 N 0.3801(2) 0.17027(18) 0.25980(18) 0.0382(8) Uani 1 1 d . . . . .
N5 N 0.7538(2) 0.32161(19) 0.90417(18) 0.0405(9) Uani 1 1 d . . . . .
N6 N 0.7703(2) 0.31546(18) 0.78837(18) 0.0362(8) Uani 1 1 d . . . . .
N7 N 0.2985(2) 0.22001(18) 0.51827(18) 0.0396(9) Uani 1 1 d . . . . .
N8 N 0.5879(2) 0.24786(18) 0.75856(18) 0.0367(8) Uani 1 1 d . . . . .
N9 N 0.2874(2) 0.02380(18) 0.25406(18) 0.0363(8) 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 C92 1.988(4) . ?
Al1 N1 1.814(3) . ?
Al1 N2 1.810(3) . ?
Al1 N7 1.969(4) . ?
Al2 C87 1.963(4) . ?
Al2 N3 1.800(4) . ?
Al2 N4 1.805(3) . ?
Al2 N9 1.988(3) . ?
Al3 C97 1.989(4) 2_656 ?
Al3 N5 1.791(4) . ?
Al3 N6 1.812(3) . ?
Al3 N8 1.999(3) . ?
C1 C2 1.326(5) . ?
C1 C3 1.517(5) . ?
C1 N1 1.436(5) . ?
C2 C4 1.509(5) . ?
C2 N2 1.456(5) . ?
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 1.398(6) . ?
C5 C10 1.403(6) . ?
C5 N1 1.444(5) . ?
C6 C7 1.404(6) . ?
C6 C11 1.517(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(6) . ?
C10 C14 1.497(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.521(6) . ?
C11 C13 1.541(6) . ?
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 H14 1.0000 . ?
C14 C15 1.547(6) . ?
C14 C16 1.538(6) . ?
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 1.412(6) . ?
C17 C22 1.403(6) . ?
C17 N2 1.425(5) . ?
C18 C19 1.395(6) . ?
C18 C23 1.507(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 C26 1.512(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.523(7) . ?
C23 C25 1.552(6) . ?
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 H26 1.0000 . ?
C26 C27 1.525(6) . ?
C26 C28 1.542(6) . ?
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 C30 1.376(6) . ?
C29 C31 1.507(6) . ?
C29 N3 1.414(5) . ?
C30 C32 1.505(6) . ?
C30 N4 1.435(5) . ?
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 1.402(5) . ?
C33 C38 1.412(6) . ?
C33 N3 1.442(5) . ?
C34 C35 1.408(6) . ?
C34 C39 1.522(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(6) . ?
C38 C42 1.506(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.531(6) . ?
C39 C41 1.519(6) . ?
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 H42 1.0000 . ?
C42 C43 1.532(7) . ?
C42 C44 1.512(7) . ?
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 C46 1.389(6) . ?
C45 C50 1.424(6) . ?
C45 N4 1.442(5) . ?
C46 C47 1.417(6) . ?
C46 C51 1.516(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.403(6) . ?
C50 C54 1.515(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.523(6) . ?
C51 C53 1.521(6) . ?
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 H54 1.0000 . ?
C54 C55 1.526(6) . ?
C54 C56 1.534(6) . ?
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 C58 1.328(6) . ?
C57 C59 1.516(6) . ?
C57 N5 1.465(5) . ?
C58 C60 1.504(6) . ?
C58 N6 1.423(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.389(6) . ?
C61 C66 1.451(6) . ?
C61 N6 1.424(5) . ?
C62 C63 1.403(6) . ?
C62 C70 1.527(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.354(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(6) . ?
C66 C67 1.496(7) . ?
C67 H67 1.0000 . ?
C67 C68 1.510(7) . ?
C67 C69 1.513(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.540(6) . ?
C70 C72 1.519(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.426(6) . ?
C73 C78 1.405(6) . ?
C73 N5 1.425(5) . ?
C74 C75 1.380(7) . ?
C74 C79 1.524(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.370(6) . ?
C78 C82 1.529(6) . ?
C79 H79 1.0000 . ?
C79 C80 1.540(6) . ?
C79 C81 1.527(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.530(7) . ?
C82 C84 1.523(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.369(6) . ?
C85 N7 1.343(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.438(5) . ?
C87 C88 1.390(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.365(6) . ?
C89 H89 0.9500 . ?
C89 N7 1.376(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.399(5) . ?
C90 N8 1.352(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.396(5) . ?
C92 C93 1.406(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.386(5) . ?
C94 H94 0.9500 . ?
C94 N8 1.338(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(5) . ?
C95 N9 1.347(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.400(5) . ?
C97 Al3 1.989(4) 2_656 ?
C97 C98 1.404(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.386(5) . ?
C99 H99 0.9500 . ?
C99 N9 1.340(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 C92 123.39(17) . . ?
N1 Al1 N7 106.37(16) . . ?
N2 Al1 C92 121.71(17) . . ?
N2 Al1 N1 93.23(15) . . ?
N2 Al1 N7 110.38(16) . . ?
N7 Al1 C92 101.14(16) . . ?
C87 Al2 N9 101.73(16) . . ?
N3 Al2 C87 120.28(17) . . ?
N3 Al2 N4 92.18(16) . . ?
N3 Al2 N9 110.95(15) . . ?
N4 Al2 C87 123.29(17) . . ?
N4 Al2 N9 108.19(15) . . ?
C97 Al3 N8 100.34(15) 2_656 . ?
N5 Al3 C97 121.32(18) . 2_656 ?
N5 Al3 N6 92.42(16) . . ?
N5 Al3 N8 111.06(15) . . ?
N6 Al3 C97 123.78(16) . 2_656 ?
N6 Al3 N8 107.70(15) . . ?
C2 C1 C3 124.9(4) . . ?
C2 C1 N1 116.8(4) . . ?
N1 C1 C3 118.3(4) . . ?
C1 C2 C4 127.1(4) . . ?
C1 C2 N2 116.9(3) . . ?
N2 C2 C4 115.6(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.8(4) . . ?
C6 C5 N1 119.7(4) . . ?
C10 C5 N1 119.5(4) . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 C11 122.4(4) . . ?
C7 C6 C11 118.4(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 118.0(4) . . ?
C5 C10 C14 123.1(4) . . ?
C9 C10 C14 118.9(4) . . ?
C6 C11 H11 107.5 . . ?
C6 C11 C12 114.8(4) . . ?
C6 C11 C13 109.8(4) . . ?
C12 C11 H11 107.5 . . ?
C12 C11 C13 109.6(4) . . ?
C13 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 112.9(4) . . ?
C10 C14 C16 112.0(4) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C16 C14 C15 108.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 119.1(4) . . ?
C22 C17 C18 119.8(4) . . ?
C22 C17 N2 121.1(4) . . ?
C17 C18 C23 121.5(4) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 C23 119.5(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 122.1(4) . . ?
C21 C22 C17 119.2(5) . . ?
C21 C22 C26 118.6(5) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 113.6(4) . . ?
C18 C23 C25 110.3(4) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 109.3(5) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 110.9(4) . . ?
C22 C26 C28 113.7(4) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 108.8(4) . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 124.5(4) . . ?
C30 C29 N3 116.1(4) . . ?
N3 C29 C31 119.0(4) . . ?
C29 C30 C32 125.7(4) . . ?
C29 C30 N4 114.7(4) . . ?
N4 C30 C32 119.4(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.3(4) . . ?
C34 C33 N3 120.8(4) . . ?
C38 C33 N3 118.8(4) . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 C39 122.5(4) . . ?
C35 C34 C39 118.4(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(5) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C42 122.1(4) . . ?
C37 C38 C33 118.6(4) . . ?
C37 C38 C42 119.2(4) . . ?
C34 C39 H39 107.9 . . ?
C34 C39 C40 111.5(4) . . ?
C40 C39 H39 107.9 . . ?
C41 C39 C34 111.6(4) . . ?
C41 C39 H39 107.9 . . ?
C41 C39 C40 109.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.4 . . ?
C38 C42 C43 113.1(4) . . ?
C38 C42 C44 110.8(5) . . ?
C43 C42 H42 107.4 . . ?
C44 C42 H42 107.4 . . ?
C44 C42 C43 110.6(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.3(4) . . ?
C46 C45 N4 120.0(4) . . ?
C50 C45 N4 119.6(4) . . ?
C45 C46 C47 119.2(4) . . ?
C45 C46 C51 122.2(4) . . ?
C47 C46 C51 118.5(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.5(4) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C54 121.9(4) . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C54 119.9(4) . . ?
C46 C51 H51 107.1 . . ?
C46 C51 C52 113.7(4) . . ?
C46 C51 C53 111.1(4) . . ?
C52 C51 H51 107.1 . . ?
C53 C51 H51 107.1 . . ?
C53 C51 C52 110.5(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 108.1 . . ?
C50 C54 C55 110.0(4) . . ?
C50 C54 C56 112.2(4) . . ?
C55 C54 H54 108.1 . . ?
C55 C54 C56 110.2(4) . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 127.3(4) . . ?
C58 C57 N5 115.7(4) . . ?
N5 C57 C59 116.6(4) . . ?
C57 C58 C60 124.8(4) . . ?
C57 C58 N6 116.6(4) . . ?
N6 C58 C60 118.4(4) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.7(4) . . ?
C62 C61 N6 121.7(4) . . ?
N6 C61 C66 119.6(4) . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 C70 121.7(4) . . ?
C63 C62 C70 117.6(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.2(5) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 118.1 . . ?
C64 C65 C66 123.8(5) . . ?
C66 C65 H65 118.1 . . ?
C61 C66 C67 120.2(4) . . ?
C65 C66 C61 117.3(5) . . ?
C65 C66 C67 122.5(4) . . ?
C66 C67 H67 107.6 . . ?
C66 C67 C68 113.3(5) . . ?
C66 C67 C69 112.2(4) . . ?
C68 C67 H67 107.6 . . ?
C68 C67 C69 108.3(5) . . ?
C69 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70 107.7 . . ?
C62 C70 C71 111.7(4) . . ?
C71 C70 H70 107.7 . . ?
C72 C70 C62 112.0(4) . . ?
C72 C70 H70 107.7 . . ?
C72 C70 C71 109.8(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 119.1(4) . . ?
C78 C73 N5 121.8(4) . . ?
N5 C73 C74 119.0(4) . . ?
C73 C74 C79 120.6(4) . . ?
C75 C74 C73 118.3(5) . . ?
C75 C74 C79 121.1(4) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 C74 122.7(5) . . ?
C76 C75 H75 118.6 . . ?
C75 C76 H76 120.9 . . ?
C75 C76 C77 118.2(5) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.4(5) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C82 121.1(4) . . ?
C77 C78 C73 120.2(5) . . ?
C77 C78 C82 118.7(5) . . ?
C74 C79 H79 107.5 . . ?
C74 C79 C80 112.5(4) . . ?
C74 C79 C81 109.8(4) . . ?
C80 C79 H79 107.5 . . ?
C81 C79 H79 107.5 . . ?
C81 C79 C80 111.6(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.9 . . ?
C78 C82 C83 111.6(5) . . ?
C83 C82 H82 107.9 . . ?
C84 C82 C78 111.3(5) . . ?
C84 C82 H82 107.9 . . ?
C84 C82 C83 110.1(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 H85 117.7 . . ?
N7 C85 H85 117.7 . . ?
N7 C85 C86 124.6(4) . . ?
C85 C86 H86 119.4 . . ?
C85 C86 C87 121.3(4) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 Al2 123.0(3) . . ?
C88 C87 Al2 124.5(3) . . ?
C88 C87 C86 112.4(4) . . ?
C87 C88 H88 118.0 . . ?
C89 C88 C87 123.9(4) . . ?
C89 C88 H88 118.0 . . ?
C88 C89 H89 118.7 . . ?
C88 C89 N7 122.5(4) . . ?
N7 C89 H89 118.7 . . ?
C91 C90 H90 119.4 . . ?
N8 C90 H90 119.4 . . ?
N8 C90 C91 121.3(4) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.7(4) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 Al1 123.9(3) . . ?
C91 C92 C93 115.1(4) . . ?
C93 C92 Al1 121.0(3) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.8(4) . . ?
C94 C93 H93 119.6 . . ?
C93 C94 H94 118.5 . . ?
N8 C94 C93 122.9(4) . . ?
N8 C94 H94 118.5 . . ?
C96 C95 H95 118.7 . . ?
N9 C95 H95 118.7 . . ?
N9 C95 C96 122.5(4) . . ?
C95 C96 H96 119.0 . . ?
C95 C96 C97 122.1(4) . . ?
C97 C96 H96 119.0 . . ?
C96 C97 Al3 124.7(3) . 2_656 ?
C96 C97 C98 114.2(4) . . ?
C98 C97 Al3 121.0(3) . 2_656 ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 120.9(4) . . ?
C99 C98 H98 119.5 . . ?
C98 C99 H99 118.3 . . ?
N9 C99 C98 123.5(4) . . ?
N9 C99 H99 118.3 . . ?
C1 N1 Al1 106.3(3) . . ?
C1 N1 C5 120.8(3) . . ?
C5 N1 Al1 132.5(2) . . ?
C2 N2 Al1 105.7(2) . . ?
C17 N2 Al1 132.0(3) . . ?
C17 N2 C2 118.3(3) . . ?
C29 N3 Al2 108.2(3) . . ?
C29 N3 C33 119.4(3) . . ?
C33 N3 Al2 127.4(3) . . ?
C30 N4 Al2 107.9(3) . . ?
C30 N4 C45 120.3(3) . . ?
C45 N4 Al2 131.3(3) . . ?
C57 N5 Al3 107.0(3) . . ?
C73 N5 Al3 132.7(3) . . ?
C73 N5 C57 119.0(3) . . ?
C58 N6 Al3 107.5(3) . . ?
C58 N6 C61 120.3(3) . . ?
C61 N6 Al3 130.6(3) . . ?
C85 N7 Al1 120.0(3) . . ?
C85 N7 C89 115.1(4) . . ?
C89 N7 Al1 124.8(3) . . ?
C90 N8 Al3 117.6(3) . . ?
C94 N8 Al3 124.3(3) . . ?
C94 N8 C90 118.1(3) . . ?
C95 N9 Al2 118.6(3) . . ?
C99 N9 Al2 124.6(3) . . ?
C99 N9 C95 116.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2020863'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Northwest University
China
;
_audit_update_record             
;
2021-05-16 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H98 Al2 N6'
_chemical_formula_weight         1113.53

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.469(8)
_cell_length_b                   13.297(8)
_cell_length_c                   19.852(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.499(19)
_cell_angle_gamma                90
_cell_volume                     3263(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.65

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   0.5799
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.986
_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            21065
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         25.656
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6160
_reflns_number_gt                4857
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0829P)²+7.9313P] 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         6160
_refine_ls_number_parameters     375
_refine_ls_number_restraints     812
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.2331
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.194
_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 0.48584(7) 0.48058(7) 0.43307(5) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.5498(3) 0.4430(3) 0.31313(17) 0.0361(7) Uani 1 1 d . U . . .
C2 C 0.4835(3) 0.5230(3) 0.30208(16) 0.0327(7) Uani 1 1 d . U . . .
C3 C 0.5764(3) 0.3729(3) 0.2577(2) 0.0486(10) Uani 1 1 d . U . . .
H3A H 0.523003 0.318432 0.251807 0.073 Uiso 1 1 calc R U . . .
H3B H 0.648704 0.344418 0.270384 0.073 Uiso 1 1 calc R U . . .
H3C H 0.574644 0.410298 0.215074 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4270(3) 0.5525(3) 0.23331(18) 0.0414(9) Uani 1 1 d . U . . .
H4A H 0.470235 0.530823 0.198128 0.062 Uiso 1 1 calc R U . . .
H4B H 0.418068 0.625737 0.231291 0.062 Uiso 1 1 calc R U . . .
H4C H 0.355755 0.520245 0.225708 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6742(3) 0.3513(3) 0.39624(19) 0.0466(9) Uani 1 1 d . U . . .
C6 C 0.7780(3) 0.3922(4) 0.3906(2) 0.0567(10) Uani 1 1 d . U . . .
C7 C 0.8680(4) 0.3277(5) 0.4017(3) 0.0715(12) Uani 1 1 d . U . . .
H7 H 0.938112 0.353694 0.398614 0.086 Uiso 1 1 calc R U . . .
C8 C 0.8563(4) 0.2272(5) 0.4172(3) 0.0767(13) Uani 1 1 d . U . . .
H8 H 0.918134 0.184839 0.424233 0.092 Uiso 1 1 calc R U . . .
C9 C 0.7565(4) 0.1887(4) 0.4222(3) 0.0707(12) Uani 1 1 d . U . . .
H9 H 0.749703 0.119619 0.433184 0.085 Uiso 1 1 calc R U . . .
C10 C 0.6635(4) 0.2489(4) 0.4116(2) 0.0529(10) Uani 1 1 d . U . . .
C11 C 0.7950(3) 0.5004(4) 0.3727(2) 0.0623(11) Uani 1 1 d . U . . .
H11 H 0.725750 0.537098 0.375531 0.075 Uiso 1 1 calc R U . . .
C12 C 0.8829(4) 0.5503(6) 0.4220(3) 0.0874(17) Uani 1 1 d . U . . .
H12A H 0.869218 0.537539 0.468777 0.131 Uiso 1 1 calc R U . . .
H12B H 0.882464 0.622986 0.413694 0.131 Uiso 1 1 calc R U . . .
H12C H 0.953593 0.522616 0.415377 0.131 Uiso 1 1 calc R U . . .
C13 C 0.8240(5) 0.5141(5) 0.3003(3) 0.0810(15) Uani 1 1 d . U . . .
H13A H 0.890527 0.476970 0.295680 0.122 Uiso 1 1 calc R U . . .
H13B H 0.834931 0.585657 0.291699 0.122 Uiso 1 1 calc R U . . .
H13C H 0.764908 0.488279 0.267436 0.122 Uiso 1 1 calc R U . . .
C14 C 0.5544(5) 0.2018(4) 0.4147(3) 0.0720(9) Uani 1 1 d . U . . .
H14 H 0.500121 0.251752 0.393648 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5367(6) 0.1080(6) 0.3718(4) 0.114(2) Uani 1 1 d . U . . .
H15A H 0.570911 0.050607 0.397113 0.170 Uiso 1 1 calc R U . . .
H15B H 0.568824 0.117051 0.329739 0.170 Uiso 1 1 calc R U . . .
H15C H 0.458953 0.095503 0.360848 0.170 Uiso 1 1 calc R U . . .
C16 C 0.5305(4) 0.1868(4) 0.4829(3) 0.0720(9) Uani 1 1 d . U . . .
H16A H 0.573000 0.130149 0.503604 0.108 Uiso 1 1 calc R U . . .
H16B H 0.453266 0.172403 0.482027 0.108 Uiso 1 1 calc R U . . .
H16C H 0.549012 0.247805 0.509702 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4154(3) 0.6733(3) 0.35329(17) 0.0354(7) Uani 1 1 d . U . . .
C18 C 0.3066(3) 0.6971(3) 0.3555(2) 0.0431(8) Uani 1 1 d . U . . .
C19 C 0.2725(4) 0.7974(3) 0.3468(2) 0.0516(9) Uani 1 1 d . U . . .
H19 H 0.199407 0.814326 0.350262 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3436(4) 0.8714(3) 0.3334(2) 0.0551(10) Uani 1 1 d . U . . .
H20 H 0.319498 0.938937 0.327017 0.066 Uiso 1 1 calc R U . . .
C21 C 0.4488(4) 0.8475(3) 0.3294(2) 0.0569(10) Uani 1 1 d . U . . .
H21 H 0.497142 0.898844 0.319291 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4872(3) 0.7499(3) 0.3397(2) 0.0466(9) Uani 1 1 d . U . . .
C23 C 0.2246(4) 0.6153(4) 0.3640(3) 0.0628(11) Uani 1 1 d . U . . .
H23 H 0.264624 0.549933 0.367037 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1767(6) 0.6265(7) 0.4270(3) 0.131(3) Uani 1 1 d . U . . .
H24A H 0.234134 0.626561 0.465782 0.197 Uiso 1 1 calc R U . . .
H24B H 0.127237 0.570301 0.431573 0.197 Uiso 1 1 calc R U . . .
H24C H 0.136645 0.689965 0.426016 0.197 Uiso 1 1 calc R U . . .
C25 C 0.1359(5) 0.6065(5) 0.3059(3) 0.0959(19) Uani 1 1 d . U . . .
H25A H 0.084891 0.662294 0.307533 0.144 Uiso 1 1 calc R U . . .
H25B H 0.097838 0.542545 0.309106 0.144 Uiso 1 1 calc R U . . .
H25C H 0.166680 0.608967 0.262966 0.144 Uiso 1 1 calc R U . . .
C26 C 0.6060(4) 0.7290(4) 0.3358(3) 0.0624(11) Uani 1 1 d . U . . .
H26 H 0.622813 0.660468 0.355024 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6801(4) 0.8041(5) 0.3779(3) 0.0852(17) Uani 1 1 d . U . . .
H27A H 0.670466 0.871081 0.357363 0.128 Uiso 1 1 calc R U . . .
H27B H 0.755567 0.783001 0.378820 0.128 Uiso 1 1 calc R U . . .
H27C H 0.661615 0.806273 0.424342 0.128 Uiso 1 1 calc R U . . .
C28 C 0.6335(5) 0.7297(5) 0.2626(3) 0.0849(16) Uani 1 1 d . U . . .
H28A H 0.593264 0.676021 0.236532 0.127 Uiso 1 1 calc R U . . .
H28B H 0.711291 0.718586 0.263058 0.127 Uiso 1 1 calc R U . . .
H28C H 0.613484 0.794796 0.241496 0.127 Uiso 1 1 calc R U . . .
C29 C 0.2991(4) 0.3543(4) 0.4669(2) 0.0553(11) Uani 1 1 d . U . . .
H29 H 0.323358 0.374498 0.512211 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2089(4) 0.2927(4) 0.4551(2) 0.0685(13) Uani 1 1 d . U . . .
H30 H 0.171696 0.272662 0.491761 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1736(4) 0.2608(4) 0.3902(2) 0.0591(11) Uani 1 1 d . U . . .
H31 H 0.112630 0.217762 0.381213 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2281(3) 0.2925(3) 0.3394(2) 0.0511(10) Uani 1 1 d . U . . .
H32 H 0.205372 0.271799 0.293981 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3166(3) 0.3547(3) 0.35364(19) 0.0429(8) Uani 1 1 d . U . . .
H33 H 0.353420 0.376080 0.317173 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0974(5) 1.0098(5) 0.4774(4) 0.0891(17) Uani 1 1 d D U . . .
C35 C 0.0211(6) 0.9480(5) 0.4453(4) 0.0994(19) Uani 1 1 d D U . . .
H35 H 0.036284 0.910146 0.407114 0.119 Uiso 1 1 calc R U . . .
C36 C -0.0755(6) 0.9399(5) 0.4671(4) 0.0956(19) Uani 1 1 d D U . . .
H36 H -0.129391 0.898223 0.443100 0.115 Uiso 1 1 calc R U . . .
C37 C 0.2103(11) 1.0151(11) 0.4564(7) 0.097(3) Uani 0.5 1 d . U P . .
H37A H 0.260636 1.042840 0.493795 0.146 Uiso 0.5 1 calc R U P . .
H37B H 0.209079 1.058533 0.416375 0.146 Uiso 0.5 1 calc R U P . .
H37C H 0.233840 0.947461 0.445350 0.146 Uiso 0.5 1 calc R U P . .
N1 N 0.5800(2) 0.4143(2) 0.38253(14) 0.0334(7) Uani 1 1 d . . . . .
N2 N 0.4517(2) 0.5708(2) 0.36148(13) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.3535(2) 0.3867(2) 0.41721(14) 0.0314(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 N1 1.863(3) . ?
Al1 N2 1.866(3) . ?
Al1 N3 2.060(3) . ?
Al1 Al1 2.685(2) 3_666 ?
C1 C2 1.348(5) . ?
C1 N1 1.432(4) . ?
C1 C3 1.511(5) . ?
C2 N2 1.440(4) . ?
C2 C4 1.505(5) . ?
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(6) . ?
C5 C6 1.422(6) . ?
C5 N1 1.440(5) . ?
C6 C7 1.406(6) . ?
C6 C11 1.503(7) . ?
C7 C8 1.384(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.361(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.507(7) . ?
C11 C12 1.524(7) . ?
C11 C13 1.537(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 1.439(7) . ?
C14 C15 1.509(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 1.400(5) . ?
C17 C22 1.406(5) . ?
C17 N2 1.438(5) . ?
C18 C19 1.404(6) . ?
C18 C23 1.516(6) . ?
C19 C20 1.373(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.518(6) . ?
C23 C24 1.464(8) . ?
C23 C25 1.495(8) . ?
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 1.532(7) . ?
C26 C28 1.536(8) . ?
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 1.339(5) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.355(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 N3 1.354(5) . ?
C33 H33 0.9500 . ?
C34 C36 1.347(10) 3_576 ?
C34 C35 1.351(7) . ?
C34 C37 1.522(15) . ?
C35 C36 1.336(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
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 89.50(13) . . ?
N1 Al1 N3 100.35(14) . . ?
N2 Al1 N3 100.05(12) . . ?
N1 Al1 Al1 127.83(11) . 3_666 ?
N2 Al1 Al1 128.14(11) . 3_666 ?
N3 Al1 Al1 105.49(9) . 3_666 ?
C2 C1 N1 116.5(3) . . ?
C2 C1 C3 123.8(3) . . ?
N1 C1 C3 118.8(3) . . ?
C1 C2 N2 116.4(3) . . ?
C1 C2 C4 124.0(3) . . ?
N2 C2 C4 118.7(3) . . ?
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 120.1(4) . . ?
C10 C5 N1 120.5(4) . . ?
C6 C5 N1 119.4(4) . . ?
C7 C6 C5 118.0(5) . . ?
C7 C6 C11 119.1(4) . . ?
C5 C6 C11 122.9(4) . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.1(5) . . ?
C9 C10 C14 119.3(5) . . ?
C5 C10 C14 121.6(4) . . ?
C6 C11 C12 112.2(4) . . ?
C6 C11 C13 113.0(5) . . ?
C12 C11 C13 108.2(4) . . ?
C6 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
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 C10 113.2(4) . . ?
C16 C14 C15 112.6(6) . . ?
C10 C14 C15 112.8(5) . . ?
C16 C14 H14 105.8 . . ?
C10 C14 H14 105.8 . . ?
C15 C14 H14 105.8 . . ?
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 119.1(4) . . ?
C18 C17 N2 120.2(3) . . ?
C22 C17 N2 120.6(3) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 C23 120.7(4) . . ?
C19 C18 C23 119.9(4) . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C26 118.9(4) . . ?
C17 C22 C26 121.8(4) . . ?
C24 C23 C25 108.9(5) . . ?
C24 C23 C18 112.2(5) . . ?
C25 C23 C18 114.3(4) . . ?
C24 C23 H23 107.0 . . ?
C25 C23 H23 107.0 . . ?
C18 C23 H23 107.0 . . ?
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 112.1(5) . . ?
C22 C26 C28 112.8(4) . . ?
C27 C26 C28 108.6(4) . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 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 C30 123.0(4) . . ?
N3 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 118.2(4) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N3 C33 C32 123.0(4) . . ?
N3 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C36 C34 C35 118.8(6) 3_576 . ?
C36 C34 C37 119.7(9) 3_576 . ?
C35 C34 C37 121.2(9) . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C34 120.8(7) . 3_576 ?
C35 C36 H36 119.6 . . ?
C34 C36 H36 119.6 3_576 . ?
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 . . ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Al1 106.7(2) . . ?
C5 N1 Al1 136.9(2) . . ?
C17 N2 C2 116.2(3) . . ?
C17 N2 Al1 137.1(2) . . ?
C2 N2 Al1 106.2(2) . . ?
C29 N3 C33 116.2(3) . . ?
C29 N3 Al1 123.7(2) . . ?
C33 N3 Al1 120.1(2) . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2020864'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Northwest University
China
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H102 Al2 N6'
_chemical_formula_weight         1141.58

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.224(3)
_cell_length_b                   11.946(2)
_cell_length_c                   19.650(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.092(7)
_cell_angle_gamma                90
_cell_volume                     3336.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.6358
_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    0.090
_shelx_estimated_absorpt_T_min   0.978
_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      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            24912
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         25.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6130
_reflns_number_gt                5463
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0010P)²+2.3431P] 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         6130
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.46189(3) 0.09803(3) 0.48069(2) 0.01921(10) Uani 1 1 d . . . . .
N1 N 0.34235(8) 0.12288(10) 0.44127(6) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.51031(8) 0.20470(10) 0.42232(6) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.45180(8) 0.19181(10) 0.56817(6) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.25767(10) 0.06030(12) 0.43186(7) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.34615(10) 0.22856(12) 0.40730(7) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.43225(10) 0.27020(12) 0.39753(7) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.20437(10) 0.03212(13) 0.48822(8) 0.0279(3) Uani 1 1 d . . . . .
C17 C 0.59742(10) 0.23275(12) 0.39290(7) 0.0242(3) Uani 1 1 d . . . . .
C3 C 0.25623(11) 0.29275(13) 0.39557(8) 0.0285(3) Uani 1 1 d . . . . .
H3A H 0.235434 0.322424 0.439015 0.043 Uiso 1 1 calc R U . . .
H3B H 0.207745 0.242896 0.375881 0.043 Uiso 1 1 calc R U . . .
H3C H 0.266820 0.354824 0.364152 0.043 Uiso 1 1 calc R U . . .
C22 C 0.61116(11) 0.21064(13) 0.32343(8) 0.0294(3) Uani 1 1 d . . . . .
C6 C 0.22495(11) 0.02795(13) 0.36585(8) 0.0283(3) Uani 1 1 d . . . . .
C29 C 0.41697(11) 0.29624(13) 0.56369(8) 0.0295(3) Uani 1 1 d . . . . .
H29 H 0.398515 0.324395 0.520000 0.035 Uiso 1 1 calc R U . . .
C4 C 0.45140(12) 0.38760(13) 0.37405(8) 0.0318(4) Uani 1 1 d . . . . .
H4A H 0.394052 0.419132 0.352563 0.048 Uiso 1 1 calc R U . . .
H4B H 0.501409 0.386406 0.341045 0.048 Uiso 1 1 calc R U . . .
H4C H 0.471215 0.433733 0.413239 0.048 Uiso 1 1 calc R U . . .
C18 C 0.66639(11) 0.29277(13) 0.43107(8) 0.0292(3) Uani 1 1 d . . . . .
C30 C 0.40681(12) 0.36426(14) 0.61947(8) 0.0322(4) Uani 1 1 d . . . . .
H30 H 0.381091 0.437187 0.613687 0.039 Uiso 1 1 calc R U . . .
C31 C 0.43377(12) 0.32709(14) 0.68374(8) 0.0323(4) Uani 1 1 d . . . . .
C26 C 0.54098(12) 0.14455(14) 0.27971(8) 0.0337(4) Uani 1 1 d . . . . .
H26 H 0.494346 0.110886 0.310615 0.040 Uiso 1 1 calc R U . . .
C23 C 0.65298(11) 0.32029(14) 0.50535(8) 0.0318(4) Uani 1 1 d . . . . .
H23 H 0.583897 0.329820 0.511198 0.038 Uiso 1 1 calc R U . . .
C7 C 0.14054(12) -0.03001(14) 0.35842(9) 0.0363(4) Uani 1 1 d . . . . .
H7 H 0.118193 -0.051252 0.314137 0.044 Uiso 1 1 calc R U . . .
C14 C 0.23408(11) 0.06898(15) 0.55977(8) 0.0347(4) Uani 1 1 d . . . . .
H14 H 0.304405 0.070586 0.562468 0.042 Uiso 1 1 calc R U . . .
C21 C 0.69130(13) 0.25193(15) 0.29365(9) 0.0381(4) Uani 1 1 d . . . . .
H21 H 0.700064 0.238935 0.246607 0.046 Uiso 1 1 calc R U . . .
C19 C 0.74621(12) 0.33008(15) 0.39917(10) 0.0390(4) Uani 1 1 d . . . . .
H19 H 0.793447 0.369374 0.424897 0.047 Uiso 1 1 calc R U . . .
C33 C 0.47704(13) 0.15569(14) 0.63067(8) 0.0355(4) Uani 1 1 d . . . . .
H33 H 0.501294 0.081912 0.635520 0.043 Uiso 1 1 calc R U . . .
C11 C 0.27983(12) 0.04961(14) 0.30251(8) 0.0348(4) Uani 1 1 d . . . . .
H11 H 0.336657 0.094921 0.315893 0.042 Uiso 1 1 calc R U . . .
C20 C 0.75790(13) 0.31098(15) 0.33083(10) 0.0433(4) Uani 1 1 d . . . . .
H20 H 0.812075 0.338728 0.309520 0.052 Uiso 1 1 calc R U . . .
C9 C 0.12084(11) -0.02684(15) 0.47789(9) 0.0379(4) Uani 1 1 d . . . . .
H9 H 0.085099 -0.046610 0.515992 0.045 Uiso 1 1 calc R U . . .
C8 C 0.08880(12) -0.05723(15) 0.41343(10) 0.0413(4) Uani 1 1 d . . . . .
H8 H 0.031192 -0.096801 0.407236 0.050 Uiso 1 1 calc R U . . .
C34 C 0.42408(14) 0.39904(16) 0.74575(9) 0.0447(5) Uani 1 1 d . . . . .
H34A H 0.400615 0.473090 0.731997 0.067 Uiso 1 1 calc R U . . .
H34B H 0.485570 0.406908 0.769421 0.067 Uiso 1 1 calc R U . . .
H34C H 0.379737 0.364067 0.776299 0.067 Uiso 1 1 calc R U . . .
C32 C 0.46960(14) 0.22014(15) 0.68822(9) 0.0423(4) Uani 1 1 d . . . . .
H32 H 0.489294 0.190696 0.731335 0.051 Uiso 1 1 calc R U . . .
C27 C 0.58832(14) 0.04862(16) 0.24241(10) 0.0461(5) Uani 1 1 d . . . . .
H27A H 0.631092 0.079368 0.209180 0.069 Uiso 1 1 calc R U . . .
H27B H 0.540200 0.002814 0.218779 0.069 Uiso 1 1 calc R U . . .
H27C H 0.624001 0.002228 0.275380 0.069 Uiso 1 1 calc R U . . .
C16 C 0.20200(13) -0.00931(17) 0.61557(9) 0.0461(5) Uani 1 1 d . . . . .
H16A H 0.133304 -0.006444 0.617621 0.069 Uiso 1 1 calc R U . . .
H16B H 0.230402 0.014137 0.659467 0.069 Uiso 1 1 calc R U . . .
H16C H 0.221662 -0.085993 0.605502 0.069 Uiso 1 1 calc R U . . .
C25 C 0.68491(15) 0.22549(16) 0.55092(10) 0.0466(5) Uani 1 1 d . . . . .
H25A H 0.654136 0.156042 0.535642 0.070 Uiso 1 1 calc R U . . .
H25B H 0.668126 0.241637 0.597839 0.070 Uiso 1 1 calc R U . . .
H25C H 0.753292 0.217001 0.548972 0.070 Uiso 1 1 calc R U . . .
C15 C 0.19991(16) 0.18692(16) 0.57365(9) 0.0491(5) Uani 1 1 d . . . . .
H15A H 0.222652 0.237769 0.538745 0.074 Uiso 1 1 calc R U . . .
H15B H 0.224040 0.211251 0.618605 0.074 Uiso 1 1 calc R U . . .
H15C H 0.130974 0.187861 0.572575 0.074 Uiso 1 1 calc R U . . .
C24 C 0.70050(15) 0.42876(15) 0.52910(11) 0.0487(5) Uani 1 1 d . . . . .
H24A H 0.683697 0.444814 0.576032 0.073 Uiso 1 1 calc R U . . .
H24B H 0.679390 0.490416 0.499404 0.073 Uiso 1 1 calc R U . . .
H24C H 0.768906 0.420679 0.527115 0.073 Uiso 1 1 calc R U . . .
C12 C 0.31278(15) -0.06051(17) 0.27252(9) 0.0481(5) Uani 1 1 d . . . . .
H12A H 0.348676 -0.102714 0.307452 0.072 Uiso 1 1 calc R U . . .
H12B H 0.352836 -0.045219 0.234064 0.072 Uiso 1 1 calc R U . . .
H12C H 0.258054 -0.104478 0.256742 0.072 Uiso 1 1 calc R U . . .
C28 C 0.48666(15) 0.21767(18) 0.22800(9) 0.0514(5) Uani 1 1 d . . . . .
H28A H 0.450397 0.273977 0.252093 0.077 Uiso 1 1 calc R U . . .
H28B H 0.443727 0.170773 0.200214 0.077 Uiso 1 1 calc R U . . .
H28C H 0.531001 0.255151 0.198525 0.077 Uiso 1 1 calc R U . . .
C13 C 0.22321(16) 0.11415(17) 0.24762(10) 0.0528(5) Uani 1 1 d . . . . .
H13A H 0.169763 0.068553 0.231234 0.079 Uiso 1 1 calc R U . . .
H13B H 0.263585 0.131077 0.209589 0.079 Uiso 1 1 calc R U . . .
H13C H 0.200029 0.184155 0.266883 0.079 Uiso 1 1 calc R U . . .
C40 C 1.00516(18) 0.3932(4) 0.46710(17) 0.0962(11) Uani 1 1 d . . . . .
C42 C 0.9676(2) 0.5081(4) 0.56328(16) 0.0997(11) Uani 1 1 d . . . . .
H42 H 0.944452 0.511133 0.607993 0.120 Uiso 1 1 calc R U . . .
C41 C 0.9726(2) 0.4039(4) 0.5309(2) 0.1056(12) Uani 1 1 d . . . . .
H41 H 0.952602 0.338884 0.554155 0.127 Uiso 1 1 calc R U . . .
C39 C 1.0056(3) 0.2796(5) 0.4268(4) 0.093(2) Uani 0.5 1 d . . P . .
H39A H 1.049454 0.227313 0.449717 0.140 Uiso 0.5 1 calc R U P . .
H39B H 1.025537 0.293194 0.380315 0.140 Uiso 0.5 1 calc R U P . .
H39C H 0.942219 0.247411 0.425289 0.140 Uiso 0.5 1 calc R U P . .


_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 1.8631(12) . ?
Al1 N1 1.8663(13) . ?
Al1 N3 2.0612(13) . ?
Al1 Al1 2.6789(9) 3_656 ?
N1 C5 1.4239(18) . ?
N1 C1 1.4300(18) . ?
N2 C17 1.4262(18) . ?
N2 C2 1.4293(18) . ?
N3 C33 1.338(2) . ?
N3 C29 1.344(2) . ?
C5 C10 1.406(2) . ?
C5 C6 1.416(2) . ?
C1 C2 1.342(2) . ?
C1 C3 1.502(2) . ?
C2 C4 1.504(2) . ?
C10 C9 1.390(2) . ?
C10 C14 1.518(2) . ?
C17 C18 1.409(2) . ?
C17 C22 1.411(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C22 C21 1.391(2) . ?
C22 C26 1.515(2) . ?
C6 C7 1.389(2) . ?
C6 C11 1.515(2) . ?
C29 C30 1.376(2) . ?
C29 H29 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C18 C19 1.390(2) . ?
C18 C23 1.515(2) . ?
C30 C31 1.380(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(2) . ?
C31 C34 1.502(2) . ?
C26 C28 1.528(2) . ?
C26 C27 1.530(2) . ?
C26 H26 1.0000 . ?
C23 C25 1.504(2) . ?
C23 C24 1.527(2) . ?
C23 H23 1.0000 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9500 . ?
C14 C15 1.518(3) . ?
C14 C16 1.524(2) . ?
C14 H14 1.0000 . ?
C21 C20 1.371(3) . ?
C21 H21 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C33 C32 1.375(2) . ?
C33 H33 0.9500 . ?
C11 C12 1.522(2) . ?
C11 C13 1.531(2) . ?
C11 H11 1.0000 . ?
C20 H20 0.9500 . ?
C9 C8 1.379(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 C41 1.358(4) . ?
C40 C42 1.383(5) 3_766 ?
C40 C39 1.571(7) . ?
C42 C41 1.402(5) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 89.28(5) . . ?
N2 Al1 N3 100.39(5) . . ?
N1 Al1 N3 99.76(5) . . ?
N2 Al1 Al1 128.13(5) . 3_656 ?
N1 Al1 Al1 127.57(4) . 3_656 ?
N3 Al1 Al1 106.18(4) . 3_656 ?
C5 N1 C1 116.68(11) . . ?
C5 N1 Al1 136.38(10) . . ?
C1 N1 Al1 106.55(9) . . ?
C17 N2 C2 114.13(11) . . ?
C17 N2 Al1 139.15(10) . . ?
C2 N2 Al1 106.51(9) . . ?
C33 N3 C29 116.44(13) . . ?
C33 N3 Al1 124.44(11) . . ?
C29 N3 Al1 119.11(10) . . ?
C10 C5 C6 119.19(13) . . ?
C10 C5 N1 120.10(13) . . ?
C6 C5 N1 120.70(13) . . ?
C2 C1 N1 116.37(12) . . ?
C2 C1 C3 124.42(13) . . ?
N1 C1 C3 118.42(13) . . ?
C1 C2 N2 116.74(12) . . ?
C1 C2 C4 124.45(13) . . ?
N2 C2 C4 117.89(13) . . ?
C9 C10 C5 119.28(15) . . ?
C9 C10 C14 119.33(14) . . ?
C5 C10 C14 121.34(13) . . ?
C18 C17 C22 119.47(14) . . ?
C18 C17 N2 120.14(13) . . ?
C22 C17 N2 120.09(13) . . ?
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 . . ?
C21 C22 C17 119.04(15) . . ?
C21 C22 C26 118.65(15) . . ?
C17 C22 C26 122.31(14) . . ?
C7 C6 C5 119.10(15) . . ?
C7 C6 C11 117.91(14) . . ?
C5 C6 C11 122.95(14) . . ?
N3 C29 C30 123.03(15) . . ?
N3 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
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 . . ?
C19 C18 C17 119.17(15) . . ?
C19 C18 C23 119.89(15) . . ?
C17 C18 C23 120.90(13) . . ?
C29 C30 C31 120.34(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 116.55(15) . . ?
C32 C31 C34 121.59(16) . . ?
C30 C31 C34 121.86(16) . . ?
C22 C26 C28 112.70(15) . . ?
C22 C26 C27 111.70(14) . . ?
C28 C26 C27 109.29(14) . . ?
C22 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C25 C23 C18 111.37(14) . . ?
C25 C23 C24 109.66(15) . . ?
C18 C23 C24 114.13(14) . . ?
C25 C23 H23 107.1 . . ?
C18 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
C8 C7 C6 121.53(16) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C10 C14 C15 110.82(14) . . ?
C10 C14 C16 114.06(15) . . ?
C15 C14 C16 109.51(15) . . ?
C10 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C20 C21 C22 121.30(16) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C20 C19 C18 121.05(17) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N3 C33 C32 123.23(16) . . ?
N3 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C6 C11 C12 110.21(14) . . ?
C6 C11 C13 113.04(15) . . ?
C12 C11 C13 108.90(14) . . ?
C6 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C21 C20 C19 119.93(16) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C8 C9 C10 121.31(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C7 C8 C9 119.58(15) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C32 C31 120.40(16) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C41 C40 C42 115.4(4) . 3_766 ?
C41 C40 C39 123.7(4) . . ?
C42 C40 C39 120.8(4) 3_766 . ?
C40 C42 C41 122.8(3) 3_766 . ?
C40 C42 H42 118.6 3_766 . ?
C41 C42 H42 118.6 . . ?
C40 C41 C42 121.9(4) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.038

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

data_2c
_database_code_depnum_ccdc_archive 'CCDC 2020865'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Northwest University
China
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H94 Al2 N6'
_chemical_formula_weight         1049.45

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.5982(6)
_cell_length_b                   15.1449(7)
_cell_length_c                   14.8412(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.994(2)
_cell_angle_gamma                90
_cell_volume                     3052.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9550
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   0.5906
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.977
_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      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            60957
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5591
_reflns_number_gt                4914
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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+0.3669P] 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         5591
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.47553(3) 0.54987(3) 0.42821(3) 0.01732(15) Uani 1 1 d . . . . .
C1 C 0.39360(10) 0.68746(9) 0.34381(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.48939(11) 0.69296(9) 0.32604(9) 0.0224(3) Uani 1 1 d . . . . .
C3 C 0.31255(12) 0.73124(11) 0.28714(11) 0.0321(4) Uani 1 1 d . . . . .
H3A H 0.340997 0.775191 0.247623 0.048 Uiso 1 1 calc R U . . .
H3B H 0.266887 0.760383 0.326544 0.048 Uiso 1 1 calc R U . . .
H3C H 0.277001 0.686642 0.250352 0.048 Uiso 1 1 calc R U . . .
C4 C 0.52675(12) 0.74294(10) 0.24662(10) 0.0304(4) Uani 1 1 d . . . . .
H4A H 0.518079 0.706724 0.192057 0.046 Uiso 1 1 calc R U . . .
H4B H 0.596773 0.756460 0.258006 0.046 Uiso 1 1 calc R U . . .
H4C H 0.489622 0.798055 0.238270 0.046 Uiso 1 1 calc R U . . .
C5 C 0.27454(10) 0.63981(9) 0.44870(9) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.26397(11) 0.71169(10) 0.50776(10) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.17123(12) 0.73078(11) 0.53903(10) 0.0305(4) Uani 1 1 d . . . . .
H7 H 0.163782 0.780060 0.577683 0.037 Uiso 1 1 calc R U . . .
C8 C 0.09038(11) 0.67961(12) 0.51497(11) 0.0339(4) Uani 1 1 d . . . . .
H8 H 0.027939 0.693290 0.537253 0.041 Uiso 1 1 calc R U . . .
C9 C 0.10061(11) 0.60824(12) 0.45821(11) 0.0332(4) Uani 1 1 d . . . . .
H9 H 0.044918 0.572479 0.442561 0.040 Uiso 1 1 calc R U . . .
C10 C 0.19144(11) 0.58765(10) 0.42336(10) 0.0268(3) Uani 1 1 d . . . . .
C11 C 0.35085(12) 0.76931(10) 0.53846(11) 0.0317(4) Uani 1 1 d . . . . .
H11 H 0.412165 0.740525 0.518380 0.038 Uiso 1 1 calc R U . . .
C12 C 0.35991(14) 0.77751(13) 0.64118(12) 0.0433(5) Uani 1 1 d . . . . .
H12A H 0.300368 0.805279 0.662589 0.065 Uiso 1 1 calc R U . . .
H12B H 0.417379 0.813839 0.658796 0.065 Uiso 1 1 calc R U . . .
H12C H 0.367809 0.718652 0.668038 0.065 Uiso 1 1 calc R U . . .
C13 C 0.34426(16) 0.86114(12) 0.49637(14) 0.0478(5) Uani 1 1 d . . . . .
H13A H 0.344366 0.856045 0.430549 0.072 Uiso 1 1 calc R U . . .
H13B H 0.400900 0.896495 0.518388 0.072 Uiso 1 1 calc R U . . .
H13C H 0.283285 0.889874 0.513137 0.072 Uiso 1 1 calc R U . . .
C14 C 0.19835(11) 0.51152(11) 0.35828(11) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.260558 0.519576 0.326151 0.037 Uiso 1 1 calc R U . . .
C15 C 0.11381(19) 0.50792(17) 0.28617(15) 0.0654(7) Uani 1 1 d . . . . .
H15A H 0.129293 0.464696 0.239858 0.098 Uiso 1 1 calc R U . . .
H15B H 0.104975 0.566273 0.258384 0.098 Uiso 1 1 calc R U . . .
H15C H 0.053030 0.490481 0.314091 0.098 Uiso 1 1 calc R U . . .
C16 C 0.2064(2) 0.42499(15) 0.40693(15) 0.0724(8) Uani 1 1 d . . . . .
H16A H 0.262102 0.426987 0.451546 0.109 Uiso 1 1 calc R U . . .
H16B H 0.216870 0.377597 0.363507 0.109 Uiso 1 1 calc R U . . .
H16C H 0.145540 0.413765 0.437588 0.109 Uiso 1 1 calc R U . . .
C17 C 0.65647(10) 0.65756(10) 0.38195(9) 0.0235(3) Uani 1 1 d . . . . .
C18 C 0.72780(11) 0.60041(10) 0.34709(10) 0.0274(3) Uani 1 1 d . . . . .
C19 C 0.82606(12) 0.62706(12) 0.35047(11) 0.0374(4) Uani 1 1 d . . . . .
H19 H 0.874316 0.588315 0.328609 0.045 Uiso 1 1 calc R U . . .
C20 C 0.85503(12) 0.70812(13) 0.38467(12) 0.0415(4) Uani 1 1 d . . . . .
H20 H 0.922044 0.725784 0.384276 0.050 Uiso 1 1 calc R U . . .
C21 C 0.78610(13) 0.76320(13) 0.41938(11) 0.0395(4) Uani 1 1 d . . . . .
H21 H 0.806298 0.818957 0.443115 0.047 Uiso 1 1 calc R U . . .
C22 C 0.68695(12) 0.73901(11) 0.42054(10) 0.0307(4) Uani 1 1 d . . . . .
C23 C 0.69893(11) 0.51321(10) 0.30275(11) 0.0302(4) Uani 1 1 d . . . . .
H23 H 0.641621 0.489336 0.334607 0.036 Uiso 1 1 calc R U . . .
C24 C 0.66503(13) 0.52694(12) 0.20375(12) 0.0388(4) Uani 1 1 d . . . . .
H24A H 0.613987 0.572649 0.199571 0.058 Uiso 1 1 calc R U . . .
H24B H 0.638242 0.471498 0.178818 0.058 Uiso 1 1 calc R U . . .
H24C H 0.721158 0.545445 0.169475 0.058 Uiso 1 1 calc R U . . .
C25 C 0.77974(14) 0.44393(13) 0.30913(13) 0.0448(5) Uani 1 1 d . . . . .
H25A H 0.834358 0.462587 0.273008 0.067 Uiso 1 1 calc R U . . .
H25B H 0.753619 0.387461 0.286245 0.067 Uiso 1 1 calc R U . . .
H25C H 0.803388 0.437050 0.372250 0.067 Uiso 1 1 calc R U . . .
C26 C 0.61717(13) 0.80065(11) 0.46632(11) 0.0363(4) Uani 1 1 d . . . . .
H26 H 0.550659 0.772324 0.463957 0.044 Uiso 1 1 calc R U . . .
C27 C 0.64982(17) 0.81387(14) 0.56572(13) 0.0528(5) Uani 1 1 d . . . . .
H27A H 0.659833 0.756209 0.594729 0.079 Uiso 1 1 calc R U . . .
H27B H 0.598926 0.846572 0.596118 0.079 Uiso 1 1 calc R U . . .
H27C H 0.711603 0.847294 0.569926 0.079 Uiso 1 1 calc R U . . .
C28 C 0.60698(17) 0.89051(12) 0.42024(15) 0.0528(5) Uani 1 1 d . . . . .
H28A H 0.671876 0.918481 0.418957 0.079 Uiso 1 1 calc R U . . .
H28B H 0.562984 0.928063 0.453803 0.079 Uiso 1 1 calc R U . . .
H28C H 0.579518 0.882702 0.358387 0.079 Uiso 1 1 calc R U . . .
C29 C 0.42632(11) 0.50206(10) 0.23900(10) 0.0273(3) Uani 1 1 d . . . . .
H29 H 0.423212 0.564620 0.235222 0.033 Uiso 1 1 calc R U . . .
C30 C 0.40721(11) 0.45392(11) 0.16099(10) 0.0300(4) Uani 1 1 d . . . . .
C31 C 0.41112(12) 0.36283(11) 0.16794(11) 0.0342(4) Uani 1 1 d . . . . .
H31 H 0.398286 0.327028 0.116095 0.041 Uiso 1 1 calc R U . . .
C32 C 0.43377(12) 0.32444(11) 0.25069(12) 0.0374(4) Uani 1 1 d . . . . .
H32 H 0.436472 0.261999 0.256348 0.045 Uiso 1 1 calc R U . . .
C33 C 0.45256(11) 0.37773(10) 0.32550(11) 0.0301(4) Uani 1 1 d . . . . .
H33 H 0.468371 0.350875 0.382263 0.036 Uiso 1 1 calc R U . . .
C34 C 0.38305(17) 0.50085(14) 0.07348(12) 0.0496(5) Uani 1 1 d . . . . .
H34A H 0.311699 0.509700 0.065994 0.074 Uiso 1 1 calc R U . . .
H34B H 0.405368 0.465206 0.023359 0.074 Uiso 1 1 calc R U . . .
H34C H 0.416314 0.558262 0.073978 0.074 Uiso 1 1 calc R U . . .
N1 N 0.36705(8) 0.62393(7) 0.40992(8) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.55488(8) 0.63377(7) 0.37515(8) 0.0206(3) Uani 1 1 d . . . . .
N3 N 0.44914(8) 0.46539(8) 0.32022(8) 0.0223(3) 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 1.8616(12) . ?
Al1 N2 1.8676(12) . ?
Al1 N3 2.0675(12) . ?
Al1 Al1 2.6677(8) 3_666 ?
C1 C2 1.345(2) . ?
C1 N1 1.4338(18) . ?
C1 C3 1.505(2) . ?
C2 N2 1.4353(18) . ?
C2 C4 1.511(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 C6 1.410(2) . ?
C5 C10 1.413(2) . ?
C5 N1 1.4309(18) . ?
C6 C7 1.397(2) . ?
C6 C11 1.519(2) . ?
C7 C8 1.377(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(2) . ?
C9 H9 0.9500 . ?
C10 C14 1.510(2) . ?
C11 C13 1.525(2) . ?
C11 C12 1.528(2) . ?
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 1.498(3) . ?
C14 C15 1.530(2) . ?
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 1.413(2) . ?
C17 C18 1.418(2) . ?
C17 N2 1.4262(18) . ?
C18 C19 1.394(2) . ?
C18 C23 1.518(2) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C22 C26 1.517(2) . ?
C23 C25 1.519(2) . ?
C23 C24 1.531(2) . ?
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 1.526(3) . ?
C26 C27 1.531(2) . ?
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 1.3485(19) . ?
C29 C30 1.381(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(2) . ?
C30 C34 1.502(2) . ?
C31 C32 1.379(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(2) . ?
C32 H32 0.9500 . ?
C33 N3 1.3305(19) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 89.97(5) . . ?
N1 Al1 N3 98.96(5) . . ?
N2 Al1 N3 100.07(5) . . ?
N1 Al1 Al1 128.34(4) . 3_666 ?
N2 Al1 Al1 126.62(4) . 3_666 ?
N3 Al1 Al1 107.15(4) . 3_666 ?
C2 C1 N1 117.17(12) . . ?
C2 C1 C3 123.48(13) . . ?
N1 C1 C3 118.35(12) . . ?
C1 C2 N2 116.32(12) . . ?
C1 C2 C4 123.53(13) . . ?
N2 C2 C4 118.95(13) . . ?
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 119.41(13) . . ?
C6 C5 N1 120.02(13) . . ?
C10 C5 N1 120.43(12) . . ?
C7 C6 C5 119.31(14) . . ?
C7 C6 C11 118.88(13) . . ?
C5 C6 C11 121.80(13) . . ?
C8 C7 C6 121.33(15) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.59(14) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.25(15) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 119.08(14) . . ?
C9 C10 C14 119.49(14) . . ?
C5 C10 C14 121.42(13) . . ?
C6 C11 C13 111.89(14) . . ?
C6 C11 C12 111.51(14) . . ?
C13 C11 C12 109.54(14) . . ?
C6 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C12 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 C10 111.42(14) . . ?
C16 C14 C15 109.85(17) . . ?
C10 C14 C15 113.89(15) . . ?
C16 C14 H14 107.1 . . ?
C10 C14 H14 107.1 . . ?
C15 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 . . ?
C22 C17 C18 119.28(13) . . ?
C22 C17 N2 120.78(14) . . ?
C18 C17 N2 119.90(13) . . ?
C19 C18 C17 118.87(15) . . ?
C19 C18 C23 119.55(14) . . ?
C17 C18 C23 121.53(13) . . ?
C20 C19 C18 121.75(17) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.41(15) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.50(17) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.10(16) . . ?
C21 C22 C26 118.07(15) . . ?
C17 C22 C26 122.80(14) . . ?
C18 C23 C25 113.83(14) . . ?
C18 C23 C24 110.86(13) . . ?
C25 C23 C24 109.53(14) . . ?
C18 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C24 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 C28 113.11(14) . . ?
C22 C26 C27 110.81(16) . . ?
C28 C26 C27 109.27(15) . . ?
C22 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
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 C30 123.80(14) . . ?
N3 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C31 117.30(15) . . ?
C29 C30 C34 119.88(15) . . ?
C31 C30 C34 122.82(15) . . ?
C32 C31 C30 119.50(15) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 119.43(15) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N3 C33 C32 121.97(15) . . ?
N3 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 N1 C1 114.87(11) . . ?
C5 N1 Al1 138.52(9) . . ?
C1 N1 Al1 106.16(9) . . ?
C17 N2 C2 116.82(11) . . ?
C17 N2 Al1 136.13(9) . . ?
C2 N2 Al1 106.39(9) . . ?
C33 N3 C29 117.99(13) . . ?
C33 N3 Al1 124.59(10) . . ?
C29 N3 Al1 117.43(10) . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2020866'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Northwest University
China
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;

_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H87 Al2 N5'
_chemical_formula_sum            'C62 H87 Al2 N5'
_chemical_formula_weight         956.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.9942(4)
_cell_length_b                   21.2069(6)
_cell_length_c                   22.7887(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6279.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9039.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35498
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8468
_reflns_number_total             11053
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2908 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+2.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C39(H39), C42(H42), C51(H51), C54(H54)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C35(H35), C36(H36),
 C37(H37), C47(H47), C48(H48), C49(H49), C58(H58), C59(H59), C60(H60), C61(H61)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48696(8) 0.52680(5) 0.35487(5) 0.0377(3) Uani 1 1 d . . . . .
Al2 Al 0.59831(9) 0.50317(5) 0.44731(5) 0.0407(3) Uani 1 1 d . . . . .
C1 C 0.2960(3) 0.57079(19) 0.34405(18) 0.0449(10) Uani 1 1 d . . . . .
C2 C 0.3549(3) 0.61651(19) 0.32171(18) 0.0451(10) Uani 1 1 d . . . . .
C3 C 0.1850(3) 0.5794(2) 0.3619(2) 0.0556(11) Uani 1 1 d . . . . .
H3A H 0.1816 0.5901 0.4037 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.1471 0.5403 0.3548 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.1544 0.6136 0.3388 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.3181(3) 0.68162(18) 0.3062(2) 0.0567(12) Uani 1 1 d . . . . .
H4A H 0.2485 0.6791 0.2899 0.085 Uiso 1 1 calc GR . . . .
H4B H 0.3646 0.7002 0.2771 0.085 Uiso 1 1 calc GR . . . .
H4C H 0.3174 0.7079 0.3416 0.085 Uiso 1 1 calc GR . . . .
C5 C 0.2847(3) 0.45894(19) 0.3698(2) 0.0448(10) Uani 1 1 d . . . . .
C6 C 0.2462(3) 0.4241(2) 0.3207(2) 0.0555(12) Uani 1 1 d . . . . .
C7 C 0.1911(3) 0.3697(2) 0.3313(2) 0.0616(13) Uani 1 1 d . . . . .
H7 H 0.1667 0.3455 0.2991 0.074 Uiso 1 1 calc R . . . .
C8 C 0.1712(3) 0.3500(2) 0.3869(3) 0.0685(15) Uani 1 1 d . . . . .
H8 H 0.1337 0.3121 0.3926 0.082 Uiso 1 1 calc R . . . .
C9 C 0.2041(3) 0.3840(2) 0.4357(2) 0.0661(14) Uani 1 1 d . . . . .
H9 H 0.1886 0.3699 0.4743 0.079 Uiso 1 1 calc R . . . .
C10 C 0.2610(3) 0.4400(2) 0.4267(2) 0.0514(11) Uani 1 1 d . . . . .
C11 C 0.2626(4) 0.4450(2) 0.2583(2) 0.0642(13) Uani 1 1 d . . . . .
H11 H 0.3220 0.4749 0.2576 0.077 Uiso 1 1 calc R . . . .
C12 C 0.2871(4) 0.3903(2) 0.2164(2) 0.0775(16) Uani 1 1 d . . . . .
H12A H 0.3453 0.3660 0.2317 0.116 Uiso 1 1 calc GR . . . .
H12B H 0.3048 0.4072 0.1776 0.116 Uiso 1 1 calc GR . . . .
H12C H 0.2268 0.3628 0.2129 0.116 Uiso 1 1 calc GR . . . .
C13 C 0.1671(4) 0.4799(2) 0.2350(2) 0.0879(17) Uani 1 1 d . . . . .
H13A H 0.1055 0.4544 0.2423 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.1746 0.4870 0.1927 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.1604 0.5205 0.2551 0.132 Uiso 1 1 calc GR . . . .
C14 C 0.2900(3) 0.4792(2) 0.48042(19) 0.0557(12) Uani 1 1 d . . . . .
H14 H 0.3281 0.5172 0.4663 0.067 Uiso 1 1 calc R . . . .
C15 C 0.1929(3) 0.5025(2) 0.5137(2) 0.0664(13) Uani 1 1 d . . . . .
H15A H 0.1507 0.5283 0.4874 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.2140 0.5278 0.5476 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.1528 0.4661 0.5272 0.100 Uiso 1 1 calc GR . . . .
C16 C 0.3612(3) 0.4437(2) 0.5242(2) 0.0685(14) Uani 1 1 d . . . . .
H16A H 0.3280 0.4043 0.5364 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.3734 0.4702 0.5587 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.4269 0.4342 0.5051 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.5229(3) 0.63765(17) 0.27681(18) 0.0409(10) Uani 1 1 d . . . . .
C18 C 0.5967(3) 0.68184(17) 0.29572(17) 0.0412(9) Uani 1 1 d . . . . .
C19 C 0.6572(3) 0.71231(19) 0.25378(19) 0.0501(11) Uani 1 1 d . . . . .
H19 H 0.7092 0.7407 0.2664 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6432(3) 0.7021(2) 0.1945(2) 0.0566(12) Uani 1 1 d . . . . .
H20 H 0.6841 0.7242 0.1667 0.068 Uiso 1 1 calc R . . . .
C21 C 0.5698(3) 0.6598(2) 0.17580(19) 0.0512(11) Uani 1 1 d . . . . .
H21 H 0.5600 0.6534 0.1349 0.061 Uiso 1 1 calc R . . . .
C22 C 0.5094(3) 0.62630(18) 0.21572(18) 0.0467(10) Uani 1 1 d . . . . .
C23 C 0.6120(3) 0.69590(19) 0.36001(19) 0.0549(11) Uani 1 1 d . . . . .
H23 H 0.5857 0.6588 0.3826 0.066 Uiso 1 1 calc R . . . .
C24 C 0.5524(5) 0.7522(3) 0.3793(2) 0.107(2) Uani 1 1 d . . . . .
H24A H 0.5709 0.7885 0.3549 0.160 Uiso 1 1 calc GR . . . .
H24B H 0.5685 0.7616 0.4204 0.160 Uiso 1 1 calc GR . . . .
H24C H 0.4786 0.7437 0.3754 0.160 Uiso 1 1 calc GR . . . .
C25 C 0.7228(4) 0.7053(3) 0.3770(3) 0.109(2) Uani 1 1 d . . . . .
H25A H 0.7475 0.7455 0.3610 0.163 Uiso 1 1 calc GR . . . .
H25B H 0.7643 0.6707 0.3612 0.163 Uiso 1 1 calc GR . . . .
H25C H 0.7287 0.7059 0.4199 0.163 Uiso 1 1 calc GR . . . .
C26 C 0.4338(3) 0.5780(2) 0.19335(19) 0.0549(11) Uani 1 1 d . . . . .
H26 H 0.4021 0.5571 0.2283 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4857(4) 0.5268(2) 0.1569(2) 0.0699(14) Uani 1 1 d . . . . .
H27A H 0.5146 0.5455 0.1212 0.105 Uiso 1 1 calc GR . . . .
H27B H 0.4350 0.4946 0.1462 0.105 Uiso 1 1 calc GR . . . .
H27C H 0.5410 0.5073 0.1799 0.105 Uiso 1 1 calc GR . . . .
C28 C 0.3462(4) 0.6080(2) 0.1577(2) 0.0732(15) Uani 1 1 d . . . . .
H28A H 0.3134 0.6412 0.1811 0.110 Uiso 1 1 calc GR . . . .
H28B H 0.2951 0.5757 0.1479 0.110 Uiso 1 1 calc GR . . . .
H28C H 0.3741 0.6262 0.1216 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.6824(3) 0.4367(2) 0.5339(2) 0.0532(12) Uani 1 1 d . . . . .
C30 C 0.6680(3) 0.4942(2) 0.55671(19) 0.0523(11) Uani 1 1 d . . . . .
C31 C 0.7192(4) 0.3795(2) 0.5673(2) 0.0756(16) Uani 1 1 d . . . . .
H31A H 0.7485 0.3928 0.6050 0.113 Uiso 1 1 calc GR . . . .
H31B H 0.7718 0.3575 0.5443 0.113 Uiso 1 1 calc GR . . . .
H31C H 0.6610 0.3511 0.5744 0.113 Uiso 1 1 calc GR . . . .
C32 C 0.6800(4) 0.5120(2) 0.62049(19) 0.0714(15) Uani 1 1 d . . . . .
H32A H 0.7089 0.4762 0.6422 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.6126 0.5230 0.6368 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.7264 0.5482 0.6238 0.107 Uiso 1 1 calc GR . . . .
C33 C 0.6942(3) 0.3767(2) 0.4409(2) 0.0566(12) Uani 1 1 d . . . . .
C34 C 0.6366(4) 0.3215(2) 0.4360(2) 0.0622(13) Uani 1 1 d . . . . .
C35 C 0.6746(5) 0.2717(2) 0.4028(3) 0.0868(18) Uani 1 1 d . . . . .
H35 H 0.6347 0.2343 0.3988 0.104 Uiso 1 1 calc R . . . .
C36 C 0.7688(5) 0.2756(3) 0.3758(3) 0.110(2) Uani 1 1 d . . . . .
H36 H 0.7940 0.2410 0.3537 0.132 Uiso 1 1 calc R . . . .
C37 C 0.8269(4) 0.3297(3) 0.3808(3) 0.101(2) Uani 1 1 d . . . . .
H37 H 0.8916 0.3323 0.3615 0.122 Uiso 1 1 calc R . . . .
C38 C 0.7914(3) 0.3810(2) 0.4139(3) 0.0752(16) Uani 1 1 d . . . . .
C39 C 0.5354(4) 0.3135(2) 0.4681(2) 0.0732(15) Uani 1 1 d . . . . .
H39 H 0.5251 0.3501 0.4951 0.088 Uiso 1 1 calc R . . . .
C40 C 0.5386(6) 0.2518(3) 0.5049(3) 0.133(3) Uani 1 1 d . . . . .
H40A H 0.4821 0.2520 0.5334 0.200 Uiso 1 1 calc GR . . . .
H40B H 0.6044 0.2491 0.5257 0.200 Uiso 1 1 calc GR . . . .
H40C H 0.5313 0.2153 0.4788 0.200 Uiso 1 1 calc GR . . . .
C41 C 0.4470(4) 0.3096(3) 0.4274(2) 0.0922(19) Uani 1 1 d . . . . .
H41A H 0.4366 0.3506 0.4085 0.138 Uiso 1 1 calc GR . . . .
H41B H 0.3849 0.2980 0.4493 0.138 Uiso 1 1 calc GR . . . .
H41C H 0.4609 0.2776 0.3973 0.138 Uiso 1 1 calc GR . . . .
C42 C 0.8597(4) 0.4396(3) 0.4198(3) 0.0881(19) Uani 1 1 d . . . . .
H42 H 0.8139 0.4768 0.4266 0.106 Uiso 1 1 calc R . . . .
C43 C 0.9250(4) 0.4532(3) 0.3655(3) 0.101(2) Uani 1 1 d . . . . .
H43A H 0.9799 0.4216 0.3624 0.152 Uiso 1 1 calc GR . . . .
H43B H 0.9554 0.4953 0.3688 0.152 Uiso 1 1 calc GR . . . .
H43C H 0.8816 0.4512 0.3304 0.152 Uiso 1 1 calc GR . . . .
C44 C 0.9295(4) 0.4323(3) 0.4736(3) 0.108(2) Uani 1 1 d . . . . .
H44A H 0.8870 0.4272 0.5088 0.162 Uiso 1 1 calc GR . . . .
H44B H 0.9727 0.4699 0.4778 0.162 Uiso 1 1 calc GR . . . .
H44C H 0.9734 0.3951 0.4687 0.162 Uiso 1 1 calc GR . . . .
C45 C 0.6416(3) 0.60623(19) 0.53079(18) 0.0494(11) Uani 1 1 d . . . . .
C46 C 0.7414(4) 0.6315(2) 0.5362(2) 0.0573(12) Uani 1 1 d . . . . .
C47 C 0.7512(4) 0.6956(2) 0.5502(2) 0.0671(14) Uani 1 1 d . . . . .
H47 H 0.8179 0.7130 0.5556 0.081 Uiso 1 1 calc R . . . .
C48 C 0.6674(5) 0.7333(2) 0.5560(2) 0.0702(14) Uani 1 1 d . . . . .
H48 H 0.6760 0.7768 0.5646 0.084 Uiso 1 1 calc R . . . .
C49 C 0.5691(4) 0.7086(2) 0.5496(2) 0.0666(13) Uani 1 1 d . . . . .
H49 H 0.5111 0.7355 0.5537 0.080 Uiso 1 1 calc R . . . .
C50 C 0.5542(4) 0.6444(2) 0.53727(18) 0.0538(11) Uani 1 1 d . . . . .
C51 C 0.8394(4) 0.5930(2) 0.5245(2) 0.0652(13) Uani 1 1 d . . . . .
H51 H 0.8200 0.5473 0.5240 0.078 Uiso 1 1 calc R . . . .
C52 C 0.8834(4) 0.6097(3) 0.4641(3) 0.098(2) Uani 1 1 d . . . . .
H52A H 0.9060 0.6537 0.4640 0.147 Uiso 1 1 calc GR . . . .
H52B H 0.8301 0.6038 0.4341 0.147 Uiso 1 1 calc GR . . . .
H52C H 0.9421 0.5822 0.4554 0.147 Uiso 1 1 calc GR . . . .
C53 C 0.9219(5) 0.6021(3) 0.5715(3) 0.102(2) Uani 1 1 d . . . . .
H53A H 0.9791 0.5731 0.5643 0.153 Uiso 1 1 calc GR . . . .
H53B H 0.8923 0.5936 0.6103 0.153 Uiso 1 1 calc GR . . . .
H53C H 0.9472 0.6457 0.5702 0.153 Uiso 1 1 calc GR . . . .
C54 C 0.4463(3) 0.6187(2) 0.53368(19) 0.0549(12) Uani 1 1 d . . . . .
H54 H 0.4517 0.5730 0.5234 0.066 Uiso 1 1 calc R . . . .
C55 C 0.3940(5) 0.6230(3) 0.5936(3) 0.107(2) Uani 1 1 d . . . . .
H55A H 0.4352 0.6002 0.6227 0.161 Uiso 1 1 calc GR . . . .
H55B H 0.3252 0.6042 0.5913 0.161 Uiso 1 1 calc GR . . . .
H55C H 0.3881 0.6674 0.6052 0.161 Uiso 1 1 calc GR . . . .
C56 C 0.3811(4) 0.6500(2) 0.4868(3) 0.0883(18) Uani 1 1 d . . . . .
H56A H 0.3804 0.6957 0.4932 0.132 Uiso 1 1 calc GR . . . .
H56B H 0.3107 0.6337 0.4888 0.132 Uiso 1 1 calc GR . . . .
H56C H 0.4102 0.6409 0.4480 0.132 Uiso 1 1 calc GR . . . .
C57 C 0.6533(3) 0.46730(19) 0.27958(17) 0.0435(10) Uani 1 1 d . . . . .
C58 C 0.6984(3) 0.41621(19) 0.2526(2) 0.0541(11) Uani 1 1 d . . . . .
H58 H 0.7651 0.4204 0.2360 0.065 Uiso 1 1 calc R . . . .
C59 C 0.6480(4) 0.3587(2) 0.2492(2) 0.0596(12) Uani 1 1 d . . . . .
H59 H 0.6794 0.3236 0.2305 0.072 Uiso 1 1 calc R . . . .
C60 C 0.5527(4) 0.3538(2) 0.2734(2) 0.0590(13) Uani 1 1 d . . . . .
H60 H 0.5165 0.3149 0.2721 0.071 Uiso 1 1 calc R . . . .
C61 C 0.5095(3) 0.40536(18) 0.29937(18) 0.0499(11) Uani 1 1 d . . . . .
H61 H 0.4427 0.4012 0.3158 0.060 Uiso 1 1 calc R . . . .
C62 C 0.7061(3) 0.52958(19) 0.2837(2) 0.0565(12) Uani 1 1 d . . . . .
H62A H 0.7782 0.5249 0.2717 0.085 Uiso 1 1 calc GR . . . .
H62B H 0.7032 0.5448 0.3243 0.085 Uiso 1 1 calc GR . . . .
H62C H 0.6718 0.5599 0.2578 0.085 Uiso 1 1 calc GR . . . .
N1 N 0.3468(2) 0.51335(14) 0.36036(14) 0.0420(8) Uani 1 1 d . . . . .
N2 N 0.4637(2) 0.60311(14) 0.31852(14) 0.0400(8) Uani 1 1 d . . . . .
N3 N 0.6552(2) 0.42984(15) 0.47357(15) 0.0500(9) Uani 1 1 d . . . . .
N4 N 0.6289(2) 0.54084(15) 0.51688(14) 0.0461(9) Uani 1 1 d . . . . .
N5 N 0.5568(2) 0.46201(14) 0.30303(14) 0.0405(8) 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 Al2 2.6043(15) . ?
Al1 N1 1.848(3) . ?
Al1 N2 1.843(3) . ?
Al1 N5 2.027(3) . ?
Al2 N3 1.823(3) . ?
Al2 N4 1.819(3) . ?
C1 C2 1.336(5) . ?
C1 C3 1.509(5) . ?
C1 N1 1.434(5) . ?
C2 C4 1.503(5) . ?
C2 N2 1.444(5) . ?
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 1.431(6) . ?
C5 C10 1.392(6) . ?
C5 N1 1.424(5) . ?
C6 C7 1.380(6) . ?
C6 C11 1.506(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(6) . ?
C10 C14 1.526(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.535(6) . ?
C11 C13 1.540(6) . ?
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 H14 1.0000 . ?
C14 C15 1.553(5) . ?
C14 C16 1.554(6) . ?
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 1.408(5) . ?
C17 C22 1.424(5) . ?
C17 N2 1.425(5) . ?
C18 C19 1.396(5) . ?
C18 C23 1.508(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(5) . ?
C22 C26 1.508(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.490(6) . ?
C23 C25 1.503(7) . ?
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 H26 1.0000 . ?
C26 C27 1.525(6) . ?
C26 C28 1.536(6) . ?
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 C30 1.338(6) . ?
C29 C31 1.509(6) . ?
C29 N3 1.427(5) . ?
C30 C32 1.510(6) . ?
C30 N4 1.436(5) . ?
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 1.394(6) . ?
C33 C38 1.408(6) . ?
C33 N3 1.442(5) . ?
C34 C35 1.390(7) . ?
C34 C39 1.514(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(7) . ?
C38 C42 1.534(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.554(7) . ?
C39 C41 1.479(7) . ?
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 H42 1.0000 . ?
C42 C43 1.527(8) . ?
C42 C44 1.534(7) . ?
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 C46 1.408(6) . ?
C45 C50 1.403(6) . ?
C45 N4 1.432(5) . ?
C46 C47 1.402(6) . ?
C46 C51 1.536(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.358(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.402(6) . ?
C50 C54 1.507(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.532(7) . ?
C51 C53 1.528(6) . ?
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 H54 1.0000 . ?
C54 C55 1.528(6) . ?
C54 C56 1.516(6) . ?
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 C58 1.377(5) . ?
C57 C62 1.492(5) . ?
C57 N5 1.367(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.359(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.364(5) . ?
C61 H61 0.9500 . ?
C61 N5 1.352(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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 Al2 117.60(12) . . ?
N1 Al1 N5 112.10(14) . . ?
N2 Al1 Al2 128.58(11) . . ?
N2 Al1 N1 90.25(14) . . ?
N2 Al1 N5 114.00(14) . . ?
N5 Al1 Al2 95.29(10) . . ?
N3 Al2 Al1 130.92(12) . . ?
N4 Al2 Al1 137.88(12) . . ?
N4 Al2 N3 90.00(15) . . ?
C2 C1 C3 124.2(4) . . ?
C2 C1 N1 116.8(3) . . ?
N1 C1 C3 118.2(4) . . ?
C1 C2 C4 125.0(4) . . ?
C1 C2 N2 115.9(4) . . ?
N2 C2 C4 118.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 120.2(4) . . ?
C10 C5 N1 120.0(4) . . ?
N1 C5 C6 119.8(4) . . ?
C5 C6 C11 122.6(4) . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 C11 118.9(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.7(5) . . ?
C10 C9 H9 120.7 . . ?
C5 C10 C9 119.5(4) . . ?
C5 C10 C14 122.4(4) . . ?
C9 C10 C14 118.0(4) . . ?
C6 C11 H11 108.1 . . ?
C6 C11 C12 113.3(4) . . ?
C6 C11 C13 110.7(4) . . ?
C12 C11 H11 108.1 . . ?
C12 C11 C13 108.4(4) . . ?
C13 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.6 . . ?
C10 C14 C15 111.4(3) . . ?
C10 C14 C16 113.5(4) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 108.9(4) . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.7(4) . . ?
C18 C17 N2 120.4(4) . . ?
C22 C17 N2 119.9(4) . . ?
C17 C18 C23 121.3(4) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C23 119.9(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 121.7(4) . . ?
C21 C22 C17 118.8(4) . . ?
C21 C22 C26 119.5(4) . . ?
C18 C23 H23 107.4 . . ?
C24 C23 C18 112.1(4) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 108.4(4) . . ?
C25 C23 C18 113.8(4) . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C22 C26 C27 112.3(4) . . ?
C22 C26 C28 112.3(4) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 109.6(4) . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 125.5(4) . . ?
C30 C29 N3 115.6(4) . . ?
N3 C29 C31 118.8(4) . . ?
C29 C30 C32 125.9(4) . . ?
C29 C30 N4 115.6(4) . . ?
N4 C30 C32 118.2(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.0(4) . . ?
C34 C33 N3 120.6(4) . . ?
C38 C33 N3 119.4(4) . . ?
C33 C34 C39 121.5(4) . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 C39 119.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C42 122.2(5) . . ?
C37 C38 C33 118.8(5) . . ?
C37 C38 C42 119.0(5) . . ?
C34 C39 H39 109.0 . . ?
C34 C39 C40 109.3(5) . . ?
C40 C39 H39 109.0 . . ?
C41 C39 C34 112.3(4) . . ?
C41 C39 H39 109.0 . . ?
C41 C39 C40 108.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.9 . . ?
C43 C42 C38 113.8(5) . . ?
C43 C42 H42 107.9 . . ?
C43 C42 C44 109.8(4) . . ?
C44 C42 C38 109.3(5) . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 119.6(4) . . ?
C50 C45 C46 121.1(4) . . ?
C50 C45 N4 119.3(4) . . ?
C45 C46 C51 123.1(4) . . ?
C47 C46 C45 118.2(5) . . ?
C47 C46 C51 118.6(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(4) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 120.9(5) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C54 122.6(4) . . ?
C49 C50 C45 118.0(4) . . ?
C49 C50 C54 119.3(4) . . ?
C46 C51 H51 107.9 . . ?
C52 C51 C46 110.0(4) . . ?
C52 C51 H51 107.9 . . ?
C53 C51 C46 113.1(4) . . ?
C53 C51 H51 107.9 . . ?
C53 C51 C52 109.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.4 . . ?
C50 C54 C55 110.1(4) . . ?
C50 C54 C56 113.5(4) . . ?
C55 C54 H54 107.4 . . ?
C56 C54 H54 107.4 . . ?
C56 C54 C55 110.8(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 121.9(4) . . ?
N5 C57 C58 120.0(4) . . ?
N5 C57 C62 118.1(3) . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.0(4) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.4(4) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(4) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 118.3 . . ?
N5 C61 C60 123.5(4) . . ?
N5 C61 H61 118.3 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C1 N1 Al1 107.7(2) . . ?
C5 N1 Al1 133.9(2) . . ?
C5 N1 C1 117.8(3) . . ?
C2 N2 Al1 108.1(3) . . ?
C17 N2 Al1 131.5(2) . . ?
C17 N2 C2 117.4(3) . . ?
C29 N3 Al2 109.3(3) . . ?
C29 N3 C33 119.3(3) . . ?
C33 N3 Al2 129.7(3) . . ?
C30 N4 Al2 109.0(3) . . ?
C45 N4 Al2 130.0(3) . . ?
C45 N4 C30 119.1(3) . . ?
C57 N5 Al1 125.7(3) . . ?
C61 N5 Al1 115.8(3) . . ?
C61 N5 C57 117.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
