# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_d8v19283_0m
_database_code_depnum_ccdc_archive 'CCDC 2239989'
loop_
_audit_author_name
_audit_author_address
'Yanping Zhang'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H75 Al N2 O2'
_chemical_formula_weight         739.08

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.4095(3)
_cell_length_b                   20.9214(4)
_cell_length_c                   18.3058(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.6410(10)
_cell_angle_gamma                90
_cell_volume                     4654.87(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      4.823
_cell_measurement_theta_max      54.953

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64824
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9130
_reflns_number_gt                7135
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0492P)²+1.9455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9130
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.031
_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 0.60634(4) 0.40505(2) 0.20503(3) 0.02821(13) Uani 1 1 d . . . . .
O1 O 0.49195(9) 0.42866(5) 0.24192(6) 0.0323(3) Uani 1 1 d . . . . .
O2 O 0.68250(9) 0.34423(5) 0.25800(6) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.74355(11) 0.53276(6) 0.18275(8) 0.0338(3) Uani 1 1 d . . . . .
N2 N 0.88697(12) 0.51929(7) 0.27111(8) 0.0403(4) Uani 1 1 d . . . . .
C1 C 0.72430(13) 0.47488(7) 0.21752(9) 0.0299(3) Uani 1 1 d . . . . .
C2 C 0.81643(14) 0.46865(8) 0.27220(9) 0.0336(4) Uani 1 1 d . . . . .
H2 H 0.8300 0.4340 0.3064 0.040 Uiso 1 1 calc R U . . .
C3 C 0.83991(16) 0.55705(9) 0.21547(10) 0.0426(4) Uani 1 1 d . . . . .
H3 H 0.8706 0.5956 0.2013 0.051 Uiso 1 1 calc R U . . .
C4 C 0.67562(15) 0.56009(9) 0.11212(10) 0.0399(4) Uani 1 1 d . . . . .
C5 C 0.55598(16) 0.56056(10) 0.11916(11) 0.0491(5) Uani 1 1 d . . . . .
H5A H 0.5337 0.5173 0.1302 0.074 Uiso 1 1 calc R U . . .
H5B H 0.5101 0.5753 0.0722 0.074 Uiso 1 1 calc R U . . .
H5C H 0.5468 0.5895 0.1596 0.074 Uiso 1 1 calc R U . . .
C6 C 0.71158(18) 0.62855(10) 0.10125(12) 0.0551(5) Uani 1 1 d . . . . .
H6A H 0.7076 0.6538 0.1457 0.083 Uiso 1 1 calc R U . . .
H6B H 0.6629 0.6473 0.0577 0.083 Uiso 1 1 calc R U . . .
H6C H 0.7874 0.6285 0.0934 0.083 Uiso 1 1 calc R U . . .
C7 C 0.69525(17) 0.51803(10) 0.04786(10) 0.0480(5) Uani 1 1 d . . . . .
H7A H 0.7740 0.5172 0.0473 0.072 Uiso 1 1 calc R U . . .
H7B H 0.6546 0.5354 0.0005 0.072 Uiso 1 1 calc R U . . .
H7C H 0.6697 0.4745 0.0545 0.072 Uiso 1 1 calc R U . . .
C8 C 0.99905(19) 0.52600(13) 0.31929(13) 0.0677(7) Uani 1 1 d . . . . .
C9 C 1.0451(2) 0.59175(13) 0.30672(15) 0.0790(8) Uani 1 1 d . . . . .
H9A H 1.0514 0.5959 0.2544 0.118 Uiso 1 1 calc R U . . .
H9B H 1.1179 0.5967 0.3390 0.118 Uiso 1 1 calc R U . . .
H9C H 0.9956 0.6249 0.3187 0.118 Uiso 1 1 calc R U . . .
C10 C 1.0701(2) 0.47338(15) 0.2953(2) 0.1081(12) Uani 1 1 d . . . . .
H10A H 1.0400 0.4315 0.3044 0.162 Uiso 1 1 calc R U . . .
H10B H 1.1455 0.4770 0.3240 0.162 Uiso 1 1 calc R U . . .
H10C H 1.0702 0.4779 0.2420 0.162 Uiso 1 1 calc R U . . .
C11 C 0.9875(3) 0.5188(2) 0.39959(15) 0.1424(19) Uani 1 1 d . . . . .
H11A H 0.9345 0.5503 0.4107 0.214 Uiso 1 1 calc R U . . .
H11B H 1.0591 0.5258 0.4327 0.214 Uiso 1 1 calc R U . . .
H11C H 0.9613 0.4756 0.4074 0.214 Uiso 1 1 calc R U . . .
C12 C 0.42460(13) 0.42135(8) 0.29124(9) 0.0303(3) Uani 1 1 d . . . . .
C13 C 0.35205(13) 0.36829(8) 0.28682(10) 0.0348(4) Uani 1 1 d . . . . .
C14 C 0.30003(14) 0.35773(8) 0.34630(10) 0.0386(4) Uani 1 1 d . . . . .
H14 H 0.2554 0.3207 0.3453 0.046 Uiso 1 1 calc R U . . .
C15 C 0.30999(14) 0.39841(9) 0.40687(10) 0.0379(4) Uani 1 1 d . . . . .
C16 C 0.36703(14) 0.45486(8) 0.40358(9) 0.0349(4) Uani 1 1 d . . . . .
H16 H 0.3695 0.4852 0.4425 0.042 Uiso 1 1 calc R U . . .
C17 C 0.42099(13) 0.46918(8) 0.34584(9) 0.0309(4) Uani 1 1 d . . . . .
C18 C 0.25338(19) 0.38464(11) 0.47115(11) 0.0550(5) Uani 1 1 d . . . . .
H18A H 0.2954 0.3524 0.5039 0.082 Uiso 1 1 calc R U . . .
H18B H 0.1789 0.3686 0.4517 0.082 Uiso 1 1 calc R U . . .
H18C H 0.2492 0.4240 0.4994 0.082 Uiso 1 1 calc R U . . .
C19 C 0.46064(14) 0.53826(8) 0.33770(9) 0.0331(4) Uani 1 1 d . . . . .
C20 C 0.43482(17) 0.58256(8) 0.39906(11) 0.0450(5) Uani 1 1 d . . . . .
H20A H 0.3558 0.5811 0.3988 0.068 Uiso 1 1 calc R U . . .
H20B H 0.4561 0.6264 0.3897 0.068 Uiso 1 1 calc R U . . .
H20C H 0.4761 0.5684 0.4477 0.068 Uiso 1 1 calc R U . . .
C21 C 0.39545(16) 0.56422(9) 0.26346(11) 0.0441(4) Uani 1 1 d . . . . .
H21A H 0.4070 0.5364 0.2226 0.066 Uiso 1 1 calc R U . . .
H21B H 0.4207 0.6075 0.2554 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3170 0.5653 0.2649 0.066 Uiso 1 1 calc R U . . .
C22 C 0.58411(14) 0.54360(8) 0.34023(11) 0.0405(4) Uani 1 1 d . . . . .
H22A H 0.6247 0.5278 0.3884 0.061 Uiso 1 1 calc R U . . .
H22B H 0.6034 0.5884 0.3340 0.061 Uiso 1 1 calc R U . . .
H22C H 0.6034 0.5180 0.2999 0.061 Uiso 1 1 calc R U . . .
C23 C 0.32257(15) 0.32522(9) 0.21687(10) 0.0421(4) Uani 1 1 d . . . . .
C24 C 0.29138(16) 0.36807(10) 0.14739(11) 0.0510(5) Uani 1 1 d . . . . .
H24A H 0.2253 0.3927 0.1504 0.076 Uiso 1 1 calc R U . . .
H24B H 0.2769 0.3413 0.1025 0.076 Uiso 1 1 calc R U . . .
H24C H 0.3521 0.3974 0.1451 0.076 Uiso 1 1 calc R U . . .
C25 C 0.41533(16) 0.27845(9) 0.21063(11) 0.0467(5) Uani 1 1 d . . . . .
H25A H 0.4839 0.3022 0.2125 0.070 Uiso 1 1 calc R U . . .
H25B H 0.3964 0.2552 0.1633 0.070 Uiso 1 1 calc R U . . .
H25C H 0.4250 0.2480 0.2521 0.070 Uiso 1 1 calc R U . . .
C26 C 0.22025(18) 0.28387(11) 0.21869(13) 0.0624(6) Uani 1 1 d . . . . .
H26A H 0.2373 0.2532 0.2599 0.094 Uiso 1 1 calc R U . . .
H26B H 0.1991 0.2607 0.1714 0.094 Uiso 1 1 calc R U . . .
H26C H 0.1594 0.3114 0.2259 0.094 Uiso 1 1 calc R U . . .
C27 C 0.77473(13) 0.31449(7) 0.29425(9) 0.0278(3) Uani 1 1 d . . . . .
C28 C 0.84878(13) 0.28542(7) 0.25407(9) 0.0301(3) Uani 1 1 d . . . . .
C29 C 0.94653(13) 0.25961(8) 0.29455(10) 0.0341(4) Uani 1 1 d . . . . .
H29 H 0.9968 0.2411 0.2678 0.041 Uiso 1 1 calc R U . . .
C30 C 0.97380(14) 0.25968(8) 0.37146(10) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.89764(14) 0.28449(8) 0.40913(9) 0.0356(4) Uani 1 1 d . . . . .
H31 H 0.9144 0.2838 0.4621 0.043 Uiso 1 1 calc R U . . .
C32 C 0.79740(14) 0.31046(7) 0.37361(9) 0.0313(4) Uani 1 1 d . . . . .
C33 C 1.07964(15) 0.22977(10) 0.41232(11) 0.0480(5) Uani 1 1 d . . . . .
H33A H 1.0701 0.1834 0.4150 0.072 Uiso 1 1 calc R U . . .
H33B H 1.0988 0.2474 0.4629 0.072 Uiso 1 1 calc R U . . .
H33C H 1.1387 0.2391 0.3856 0.072 Uiso 1 1 calc R U . . .
C34 C 0.71376(15) 0.33066(8) 0.42111(9) 0.0373(4) Uani 1 1 d . . . . .
C35 C 0.75043(19) 0.31072(10) 0.50328(10) 0.0537(5) Uani 1 1 d . . . . .
H35A H 0.7642 0.2646 0.5061 0.080 Uiso 1 1 calc R U . . .
H35B H 0.6924 0.3213 0.5305 0.080 Uiso 1 1 calc R U . . .
H35C H 0.8180 0.3336 0.5255 0.080 Uiso 1 1 calc R U . . .
C36 C 0.60296(16) 0.29821(10) 0.39210(11) 0.0486(5) Uani 1 1 d . . . . .
H36A H 0.5753 0.3106 0.3401 0.073 Uiso 1 1 calc R U . . .
H36B H 0.5502 0.3115 0.4224 0.073 Uiso 1 1 calc R U . . .
H36C H 0.6123 0.2517 0.3952 0.073 Uiso 1 1 calc R U . . .
C37 C 0.69848(18) 0.40332(9) 0.41962(11) 0.0485(5) Uani 1 1 d . . . . .
H37A H 0.7685 0.4239 0.4414 0.073 Uiso 1 1 calc R U . . .
H37B H 0.6431 0.4149 0.4486 0.073 Uiso 1 1 calc R U . . .
H37C H 0.6741 0.4176 0.3680 0.073 Uiso 1 1 calc R U . . .
C38 C 0.82431(14) 0.27950(8) 0.16846(9) 0.0347(4) Uani 1 1 d . . . . .
C39 C 0.71227(15) 0.24661(9) 0.14232(10) 0.0449(5) Uani 1 1 d . . . . .
H39A H 0.7153 0.2032 0.1626 0.067 Uiso 1 1 calc R U . . .
H39B H 0.6950 0.2447 0.0877 0.067 Uiso 1 1 calc R U . . .
H39C H 0.6551 0.2710 0.1600 0.067 Uiso 1 1 calc R U . . .
C40 C 0.83072(16) 0.34517(9) 0.13189(10) 0.0423(4) Uani 1 1 d . . . . .
H40A H 0.7800 0.3748 0.1491 0.063 Uiso 1 1 calc R U . . .
H40B H 0.8103 0.3408 0.0776 0.063 Uiso 1 1 calc R U . . .
H40C H 0.9060 0.3617 0.1458 0.063 Uiso 1 1 calc R U . . .
C41 C 0.90900(16) 0.23756(9) 0.14008(11) 0.0455(5) Uani 1 1 d . . . . .
H41A H 0.9815 0.2579 0.1523 0.068 Uiso 1 1 calc R U . . .
H41B H 0.8870 0.2326 0.0859 0.068 Uiso 1 1 calc R U . . .
H41C H 0.9124 0.1955 0.1639 0.068 Uiso 1 1 calc R U . . .
C42 C 0.54848(15) 0.38185(9) 0.09956(9) 0.0403(4) Uani 1 1 d . . . . .
H42A H 0.6099 0.3759 0.0740 0.060 Uiso 1 1 calc R U . . .
H42B H 0.5005 0.4161 0.0751 0.060 Uiso 1 1 calc R U . . .
H42C H 0.5064 0.3420 0.0974 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4842(2) 0.16133(14) 0.47150(15) 0.0746(7) Uani 1 1 d . . . . .
H42 H 0.5260 0.1932 0.5015 0.089 Uiso 1 1 calc R U . . .
C44 C 0.5210(2) 0.10036(16) 0.47367(17) 0.0852(8) Uani 1 1 d . . . . .
H43 H 0.5881 0.0891 0.5060 0.102 Uiso 1 1 calc R U . . .
C45 C 0.4608(3) 0.05454(16) 0.42881(18) 0.0985(10) Uani 1 1 d . . . . .
H44 H 0.4888 0.0123 0.4281 0.118 Uiso 1 1 calc R U . . .
C46 C 0.3607(3) 0.06978(16) 0.38528(17) 0.0940(9) Uani 1 1 d . . . . .
H45 H 0.3170 0.0379 0.3566 0.113 Uiso 1 1 calc R U . . .
C47 C 0.3252(3) 0.13116(18) 0.38385(18) 0.0995(11) Uani 1 1 d . . . . .
H46 H 0.2567 0.1425 0.3531 0.119 Uiso 1 1 calc R U . . .
C48 C 0.3870(3) 0.17652(16) 0.42610(18) 0.0964(10) Uani 1 1 d . . . . .
H47 H 0.3619 0.2195 0.4238 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.7556(11) . ?
Al1 O1 1.7613(12) . ?
Al1 C42 1.9798(17) . ?
Al1 C1 2.0480(17) . ?
O1 C12 1.3568(19) . ?
O2 C27 1.3531(18) . ?
N1 C3 1.326(2) . ?
N1 C1 1.411(2) . ?
N1 C4 1.506(2) . ?
N2 C3 1.328(2) . ?
N2 C2 1.377(2) . ?
N2 C8 1.496(2) . ?
C1 C2 1.365(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.516(3) . ?
C4 C6 1.525(3) . ?
C4 C7 1.527(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.513(4) . ?
C8 C9 1.525(3) . ?
C8 C10 1.529(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.421(2) . ?
C12 C13 1.421(2) . ?
C13 C14 1.391(2) . ?
C13 C23 1.548(2) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 C18 1.515(3) . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C19 1.544(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.528(2) . ?
C19 C21 1.534(2) . ?
C19 C20 1.539(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.533(3) . ?
C23 C24 1.540(3) . ?
C23 C26 1.542(3) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.424(2) . ?
C27 C32 1.426(2) . ?
C28 C29 1.396(2) . ?
C28 C38 1.540(2) . ?
C29 C30 1.380(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(2) . ?
C30 C33 1.510(2) . ?
C31 C32 1.392(2) . ?
C31 H31 0.9500 . ?
C32 C34 1.541(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(3) . ?
C34 C37 1.531(2) . ?
C34 C35 1.539(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.537(2) . ?
C38 C41 1.538(2) . ?
C38 C39 1.538(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.352(4) . ?
C43 C48 1.357(4) . ?
C43 H42 0.9500 . ?
C44 C45 1.380(4) . ?
C44 H43 0.9500 . ?
C45 C46 1.371(4) . ?
C45 H44 0.9500 . ?
C46 C47 1.356(4) . ?
C46 H45 0.9500 . ?
C47 C48 1.359(4) . ?
C47 H46 0.9500 . ?
C48 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 112.16(6) . . ?
O2 Al1 C42 114.19(7) . . ?
O1 Al1 C42 106.32(7) . . ?
O2 Al1 C1 99.35(6) . . ?
O1 Al1 C1 111.73(6) . . ?
C42 Al1 C1 113.21(7) . . ?
C12 O1 Al1 151.13(10) . . ?
C27 O2 Al1 155.76(10) . . ?
C3 N1 C1 110.16(14) . . ?
C3 N1 C4 122.67(14) . . ?
C1 N1 C4 126.63(14) . . ?
C3 N2 C2 106.64(14) . . ?
C3 N2 C8 127.54(16) . . ?
C2 N2 C8 125.59(16) . . ?
C2 C1 N1 102.69(14) . . ?
C2 C1 Al1 119.18(12) . . ?
N1 C1 Al1 138.10(12) . . ?
C1 C2 N2 110.90(15) . . ?
C1 C2 H2 124.5 . . ?
N2 C2 H2 124.5 . . ?
N1 C3 N2 109.60(16) . . ?
N1 C3 H3 125.2 . . ?
N2 C3 H3 125.2 . . ?
N1 C4 C5 108.52(14) . . ?
N1 C4 C6 109.91(16) . . ?
C5 C4 C6 108.80(16) . . ?
N1 C4 C7 107.08(14) . . ?
C5 C4 C7 112.36(17) . . ?
C6 C4 C7 110.14(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C11 107.7(2) . . ?
N2 C8 C9 109.15(19) . . ?
C11 C8 C9 110.4(2) . . ?
N2 C8 C10 106.5(2) . . ?
C11 C8 C10 112.4(3) . . ?
C9 C8 C10 110.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C17 119.97(14) . . ?
O1 C12 C13 121.22(14) . . ?
C17 C12 C13 118.71(15) . . ?
C14 C13 C12 117.92(15) . . ?
C14 C13 C23 119.05(15) . . ?
C12 C13 C23 122.88(15) . . ?
C15 C14 C13 123.31(16) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 116.98(16) . . ?
C14 C15 C18 121.68(16) . . ?
C16 C15 C18 121.15(17) . . ?
C15 C16 C17 123.00(16) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C12 118.06(15) . . ?
C16 C17 C19 119.07(14) . . ?
C12 C17 C19 122.37(14) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 110.33(15) . . ?
C22 C19 C20 106.80(14) . . ?
C21 C19 C20 106.45(14) . . ?
C22 C19 C17 113.75(13) . . ?
C21 C19 C17 107.19(14) . . ?
C20 C19 C17 112.09(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 112.19(16) . . ?
C25 C23 C26 106.11(16) . . ?
C24 C23 C26 105.87(16) . . ?
C25 C23 C13 112.18(14) . . ?
C24 C23 C13 108.80(15) . . ?
C26 C23 C13 111.52(16) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 120.89(14) . . ?
O2 C27 C32 120.02(14) . . ?
C28 C27 C32 119.07(14) . . ?
C29 C28 C27 118.25(15) . . ?
C29 C28 C38 118.73(14) . . ?
C27 C28 C38 122.99(14) . . ?
C30 C29 C28 123.29(16) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C31 C30 C29 117.32(15) . . ?
C31 C30 C33 121.59(16) . . ?
C29 C30 C33 120.97(17) . . ?
C30 C31 C32 123.45(16) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C27 118.23(15) . . ?
C31 C32 C34 118.90(14) . . ?
C27 C32 C34 122.81(14) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C37 109.58(16) . . ?
C36 C34 C35 106.67(16) . . ?
C37 C34 C35 107.31(15) . . ?
C36 C34 C32 110.06(14) . . ?
C37 C34 C32 110.93(15) . . ?
C35 C34 C32 112.16(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C41 105.30(14) . . ?
C40 C38 C39 112.78(15) . . ?
C41 C38 C39 106.02(14) . . ?
C40 C38 C28 110.76(14) . . ?
C41 C38 C28 112.45(14) . . ?
C39 C38 C28 109.43(14) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 H42A 109.5 . . ?
Al1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Al1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 119.4(3) . . ?
C44 C43 H42 120.3 . . ?
C48 C43 H42 120.3 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H43 120.0 . . ?
C45 C44 H43 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H44 119.9 . . ?
C44 C45 H44 119.9 . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H45 120.5 . . ?
C45 C46 H45 120.5 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H46 119.8 . . ?
C48 C47 H46 119.8 . . ?
C43 C48 C47 121.0(3) . . ?
C43 C48 H47 119.5 . . ?
C47 C48 H47 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C12 -6.5(2) . . . . ?
C42 Al1 O1 C12 118.9(2) . . . . ?
C1 Al1 O1 C12 -117.1(2) . . . . ?
O1 Al1 O2 C27 -134.1(2) . . . . ?
C42 Al1 O2 C27 104.9(3) . . . . ?
C1 Al1 O2 C27 -15.9(3) . . . . ?
C3 N1 C1 C2 0.27(18) . . . . ?
C4 N1 C1 C2 171.94(15) . . . . ?
C3 N1 C1 Al1 -177.92(15) . . . . ?
C4 N1 C1 Al1 -6.3(3) . . . . ?
N1 C1 C2 N2 0.17(18) . . . . ?
Al1 C1 C2 N2 178.79(11) . . . . ?
C3 N2 C2 C1 -0.5(2) . . . . ?
C8 N2 C2 C1 -175.36(19) . . . . ?
C1 N1 C3 N2 -0.6(2) . . . . ?
C4 N1 C3 N2 -172.68(15) . . . . ?
C2 N2 C3 N1 0.7(2) . . . . ?
C8 N2 C3 N1 175.39(19) . . . . ?
C3 N1 C4 C5 -138.42(18) . . . . ?
C1 N1 C4 C5 50.9(2) . . . . ?
C3 N1 C4 C6 -19.5(2) . . . . ?
C1 N1 C4 C6 169.75(16) . . . . ?
C3 N1 C4 C7 100.08(19) . . . . ?
C1 N1 C4 C7 -70.6(2) . . . . ?
C3 N2 C8 C11 132.0(3) . . . . ?
C2 N2 C8 C11 -54.2(3) . . . . ?
C3 N2 C8 C9 12.2(3) . . . . ?
C2 N2 C8 C9 -174.1(2) . . . . ?
C3 N2 C8 C10 -107.2(3) . . . . ?
C2 N2 C8 C10 66.6(3) . . . . ?
Al1 O1 C12 C17 114.3(2) . . . . ?
Al1 O1 C12 C13 -69.5(3) . . . . ?
O1 C12 C13 C14 168.86(15) . . . . ?
C17 C12 C13 C14 -14.9(2) . . . . ?
O1 C12 C13 C23 -15.6(2) . . . . ?
C17 C12 C13 C23 160.65(15) . . . . ?
C12 C13 C14 C15 4.3(3) . . . . ?
C23 C13 C14 C15 -171.43(16) . . . . ?
C13 C14 C15 C16 5.9(3) . . . . ?
C13 C14 C15 C18 -179.02(18) . . . . ?
C14 C15 C16 C17 -5.4(3) . . . . ?
C18 C15 C16 C17 179.44(17) . . . . ?
C15 C16 C17 C12 -5.1(2) . . . . ?
C15 C16 C17 C19 166.93(16) . . . . ?
O1 C12 C17 C16 -168.40(14) . . . . ?
C13 C12 C17 C16 15.3(2) . . . . ?
O1 C12 C17 C19 19.8(2) . . . . ?
C13 C12 C17 C19 -156.48(15) . . . . ?
C16 C17 C19 C22 122.49(17) . . . . ?
C12 C17 C19 C22 -65.8(2) . . . . ?
C16 C17 C19 C21 -115.27(16) . . . . ?
C12 C17 C19 C21 56.42(19) . . . . ?
C16 C17 C19 C20 1.2(2) . . . . ?
C12 C17 C19 C20 172.88(15) . . . . ?
C14 C13 C23 C25 -107.82(19) . . . . ?
C12 C13 C23 C25 76.7(2) . . . . ?
C14 C13 C23 C24 127.45(17) . . . . ?
C12 C13 C23 C24 -48.0(2) . . . . ?
C14 C13 C23 C26 11.0(2) . . . . ?
C12 C13 C23 C26 -164.41(17) . . . . ?
Al1 O2 C27 C28 -71.4(3) . . . . ?
Al1 O2 C27 C32 110.2(2) . . . . ?
O2 C27 C28 C29 175.34(14) . . . . ?
C32 C27 C28 C29 -6.3(2) . . . . ?
O2 C27 C28 C38 -6.5(2) . . . . ?
C32 C27 C28 C38 171.86(14) . . . . ?
C27 C28 C29 C30 1.4(2) . . . . ?
C38 C28 C29 C30 -176.85(15) . . . . ?
C28 C29 C30 C31 2.6(2) . . . . ?
C28 C29 C30 C33 178.66(16) . . . . ?
C29 C30 C31 C32 -1.6(3) . . . . ?
C33 C30 C31 C32 -177.69(16) . . . . ?
C30 C31 C32 C27 -3.2(2) . . . . ?
C30 C31 C32 C34 173.97(15) . . . . ?
O2 C27 C32 C31 -174.46(14) . . . . ?
C28 C27 C32 C31 7.2(2) . . . . ?
O2 C27 C32 C34 8.4(2) . . . . ?
C28 C27 C32 C34 -169.90(14) . . . . ?
C31 C32 C34 C36 -125.62(16) . . . . ?
C27 C32 C34 C36 51.4(2) . . . . ?
C31 C32 C34 C37 112.94(17) . . . . ?
C27 C32 C34 C37 -70.0(2) . . . . ?
C31 C32 C34 C35 -7.0(2) . . . . ?
C27 C32 C34 C35 170.02(16) . . . . ?
C29 C28 C38 C40 -110.75(17) . . . . ?
C27 C28 C38 C40 71.1(2) . . . . ?
C29 C28 C38 C41 6.8(2) . . . . ?
C27 C28 C38 C41 -171.42(15) . . . . ?
C29 C28 C38 C39 124.29(16) . . . . ?
C27 C28 C38 C39 -53.9(2) . . . . ?
C48 C43 C44 C45 1.3(5) . . . . ?
C43 C44 C45 C46 -3.8(5) . . . . ?
C44 C45 C46 C47 3.8(5) . . . . ?
C45 C46 C47 C48 -1.3(5) . . . . ?
C44 C43 C48 C47 1.3(5) . . . . ?
C46 C47 C48 C43 -1.3(6) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_d8v20547_0m
_database_code_depnum_ccdc_archive 'CCDC 2239990'
loop_
_audit_author_name
_audit_author_address
'Yanping Zhang'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H71 Al N2 O2'
_chemical_formula_weight         674.99

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

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

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

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

_cell_length_a                   9.7774(7)
_cell_length_b                   17.9495(15)
_cell_length_c                   24.4311(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.074(2)
_cell_angle_gamma                90
_cell_volume                     4270.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      4.640
_cell_measurement_theta_max      54.642

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43340
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8376
_reflns_number_gt                6389
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0471P)²+1.9985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8376
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.13604(5) 0.66313(3) 0.63266(2) 0.02408(13) Uani 1 1 d . . . . .
O1 O 0.15337(12) 0.69579(7) 0.56542(5) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.19993(12) 0.72720(7) 0.68433(5) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.26056(14) 0.49652(8) 0.64822(6) 0.0271(3) Uani 1 1 d . . . . .
N2 N 0.45383(15) 0.51982(9) 0.69553(6) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.26537(17) 0.57486(9) 0.65353(7) 0.0260(4) Uani 1 1 d . . . . .
C2 C 0.38835(17) 0.58642(10) 0.68354(7) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.4237 0.6339 0.6946 0.034 Uiso 1 1 calc R U . . .
C3 C 0.37287(18) 0.46627(11) 0.67380(8) 0.0339(4) Uani 1 1 d . . . . .
H3 H 0.3921 0.4144 0.6761 0.041 Uiso 1 1 calc R U . . .
C4 C 0.14464(18) 0.45100(10) 0.62137(7) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.1060(2) 0.48365(12) 0.56480(8) 0.0399(5) Uani 1 1 d . . . . .
H5A H 0.0816 0.5363 0.5684 0.060 Uiso 1 1 calc R U . . .
H5B H 0.0273 0.4564 0.5470 0.060 Uiso 1 1 calc R U . . .
H5C H 0.1841 0.4793 0.5424 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1900(2) 0.37046(11) 0.61555(10) 0.0462(5) Uani 1 1 d . . . . .
H6A H 0.2709 0.3688 0.5946 0.069 Uiso 1 1 calc R U . . .
H6B H 0.1153 0.3417 0.5962 0.069 Uiso 1 1 calc R U . . .
H6C H 0.2130 0.3490 0.6521 0.069 Uiso 1 1 calc R U . . .
C7 C 0.02900(19) 0.45333(11) 0.65903(8) 0.0346(4) Uani 1 1 d . . . . .
H7A H 0.0598 0.4301 0.6943 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0506 0.4261 0.6419 0.052 Uiso 1 1 calc R U . . .
H7C H 0.0033 0.5052 0.6652 0.052 Uiso 1 1 calc R U . . .
C8 C 0.58714(19) 0.50650(12) 0.72974(8) 0.0407(5) Uani 1 1 d . . . . .
C9 C 0.6698(3) 0.45052(16) 0.69892(12) 0.0704(8) Uani 1 1 d . . . . .
H9A H 0.6235 0.4020 0.6979 0.106 Uiso 1 1 calc R U . . .
H9B H 0.7620 0.4455 0.7178 0.106 Uiso 1 1 calc R U . . .
H9C H 0.6768 0.4682 0.6613 0.106 Uiso 1 1 calc R U . . .
C10 C 0.5536(3) 0.4783(2) 0.78457(11) 0.0927(12) Uani 1 1 d . . . . .
H10A H 0.5012 0.5162 0.8026 0.139 Uiso 1 1 calc R U . . .
H10B H 0.6388 0.4675 0.8074 0.139 Uiso 1 1 calc R U . . .
H10C H 0.4987 0.4327 0.7796 0.139 Uiso 1 1 calc R U . . .
C11 C 0.6655(2) 0.57916(15) 0.73531(12) 0.0658(7) Uani 1 1 d . . . . .
H11A H 0.6796 0.5984 0.6987 0.099 Uiso 1 1 calc R U . . .
H11B H 0.7547 0.5707 0.7560 0.099 Uiso 1 1 calc R U . . .
H11C H 0.6129 0.6154 0.7549 0.099 Uiso 1 1 calc R U . . .
C12 C 0.19529(18) 0.74972(9) 0.53132(7) 0.0269(4) Uani 1 1 d . . . . .
C13 C 0.1241(2) 0.81860(10) 0.52432(7) 0.0331(4) Uani 1 1 d . . . . .
C14 C 0.1897(2) 0.87662(11) 0.49898(8) 0.0415(5) Uani 1 1 d . . . . .
H14 H 0.1466 0.9241 0.4968 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3142(2) 0.86853(11) 0.47689(8) 0.0423(5) Uani 1 1 d . . . . .
C16 C 0.3677(2) 0.79729(11) 0.47569(8) 0.0359(4) Uani 1 1 d . . . . .
H16 H 0.4481 0.7895 0.4572 0.043 Uiso 1 1 calc R U . . .
C17 C 0.30950(18) 0.73628(10) 0.50026(7) 0.0284(4) Uani 1 1 d . . . . .
C18 C 0.36226(18) 0.65712(10) 0.48902(7) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.4330(2) 0.61890(12) 0.53970(8) 0.0437(5) Uani 1 1 d . . . . .
H19A H 0.5125 0.6485 0.5540 0.066 Uiso 1 1 calc R U . . .
H19B H 0.4636 0.5691 0.5297 0.066 Uiso 1 1 calc R U . . .
H19C H 0.3683 0.6145 0.5680 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2397(2) 0.61011(11) 0.46573(8) 0.0385(5) Uani 1 1 d . . . . .
H20A H 0.1697 0.6092 0.4921 0.058 Uiso 1 1 calc R U . . .
H20B H 0.2703 0.5592 0.4592 0.058 Uiso 1 1 calc R U . . .
H20C H 0.2006 0.6319 0.4310 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4659(2) 0.65742(12) 0.44538(9) 0.0466(5) Uani 1 1 d . . . . .
H21A H 0.4248 0.6817 0.4119 0.070 Uiso 1 1 calc R U . . .
H21B H 0.4907 0.6060 0.4370 0.070 Uiso 1 1 calc R U . . .
H21C H 0.5485 0.6848 0.4594 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3816(3) 0.93384(13) 0.45063(12) 0.0688(8) Uani 1 1 d . . . . .
H22A H 0.4816 0.9283 0.4559 0.103 Uiso 1 1 calc R U . . .
H22B H 0.3546 0.9803 0.4678 0.103 Uiso 1 1 calc R U . . .
H22C H 0.3521 0.9352 0.4112 0.103 Uiso 1 1 calc R U . . .
C23 C -0.0245(2) 0.83071(11) 0.53932(8) 0.0390(5) Uani 1 1 d . . . . .
C24 C -0.1133(2) 0.76524(12) 0.51705(10) 0.0483(5) Uani 1 1 d . . . . .
H24A H -0.1187 0.7654 0.4768 0.072 Uiso 1 1 calc R U . . .
H24B H -0.2058 0.7701 0.5292 0.072 Uiso 1 1 calc R U . . .
H24C H -0.0721 0.7184 0.5309 0.072 Uiso 1 1 calc R U . . .
C25 C -0.0322(2) 0.84127(12) 0.60118(9) 0.0478(5) Uani 1 1 d . . . . .
H25A H 0.0145 0.7997 0.6210 0.072 Uiso 1 1 calc R U . . .
H25B H -0.1286 0.8426 0.6092 0.072 Uiso 1 1 calc R U . . .
H25C H 0.0126 0.8882 0.6128 0.072 Uiso 1 1 calc R U . . .
C26 C -0.0901(3) 0.90097(14) 0.51138(12) 0.0635(7) Uani 1 1 d . . . . .
H26A H -0.0436 0.9455 0.5270 0.095 Uiso 1 1 calc R U . . .
H26B H -0.1877 0.9030 0.5176 0.095 Uiso 1 1 calc R U . . .
H26C H -0.0806 0.8989 0.4718 0.095 Uiso 1 1 calc R U . . .
C27 C 0.29185(18) 0.73645(10) 0.72888(7) 0.0291(4) Uani 1 1 d . . . . .
C28 C 0.2671(2) 0.70579(10) 0.78088(7) 0.0335(4) Uani 1 1 d . . . . .
C29 C 0.3773(2) 0.70200(11) 0.82129(8) 0.0403(5) Uani 1 1 d . . . . .
H29 H 0.3634 0.6777 0.8549 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5054(2) 0.73165(12) 0.81506(8) 0.0407(5) Uani 1 1 d . . . . .
C31 C 0.5192(2) 0.77192(11) 0.76752(8) 0.0386(5) Uani 1 1 d . . . . .
H31 H 0.6033 0.7972 0.7640 0.046 Uiso 1 1 calc R U . . .
C32 C 0.41560(19) 0.77721(10) 0.72437(7) 0.0329(4) Uani 1 1 d . . . . .
C33 C 0.4412(2) 0.82474(12) 0.67373(8) 0.0428(5) Uani 1 1 d . . . . .
C34 C 0.5664(3) 0.87669(14) 0.68439(10) 0.0588(7) Uani 1 1 d . . . . .
H34A H 0.5543 0.9082 0.7164 0.088 Uiso 1 1 calc R U . . .
H34B H 0.5746 0.9082 0.6521 0.088 Uiso 1 1 calc R U . . .
H34C H 0.6498 0.8467 0.6915 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3181(3) 0.87481(13) 0.65773(11) 0.0601(7) Uani 1 1 d . . . . .
H35A H 0.2368 0.8440 0.6480 0.090 Uiso 1 1 calc R U . . .
H35B H 0.3371 0.9055 0.6261 0.090 Uiso 1 1 calc R U . . .
H35C H 0.3012 0.9071 0.6888 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4713(3) 0.77321(14) 0.62599(8) 0.0550(6) Uani 1 1 d . . . . .
H36A H 0.5552 0.7447 0.6362 0.083 Uiso 1 1 calc R U . . .
H36B H 0.4838 0.8032 0.5933 0.083 Uiso 1 1 calc R U . . .
H36C H 0.3942 0.7389 0.6180 0.083 Uiso 1 1 calc R U . . .
C37 C 0.6234(3) 0.72331(15) 0.85893(9) 0.0593(7) Uani 1 1 d . . . . .
H37A H 0.5903 0.7317 0.8951 0.089 Uiso 1 1 calc R U . . .
H37B H 0.6948 0.7599 0.8527 0.089 Uiso 1 1 calc R U . . .
H37C H 0.6615 0.6729 0.8574 0.089 Uiso 1 1 calc R U . . .
C38 C 0.1258(2) 0.67679(11) 0.79515(8) 0.0389(5) Uani 1 1 d . . . . .
C39 C 0.1018(2) 0.59706(11) 0.77394(9) 0.0424(5) Uani 1 1 d . . . . .
H39A H 0.1038 0.5964 0.7339 0.064 Uiso 1 1 calc R U . . .
H39B H 0.0122 0.5794 0.7836 0.064 Uiso 1 1 calc R U . . .
H39C H 0.1742 0.5644 0.7907 0.064 Uiso 1 1 calc R U . . .
C40 C 0.1173(3) 0.67383(15) 0.85798(9) 0.0622(7) Uani 1 1 d . . . . .
H40A H 0.1789 0.6349 0.8739 0.093 Uiso 1 1 calc R U . . .
H40B H 0.0228 0.6626 0.8657 0.093 Uiso 1 1 calc R U . . .
H40C H 0.1447 0.7221 0.8742 0.093 Uiso 1 1 calc R U . . .
C41 C 0.0104(2) 0.72953(12) 0.77249(10) 0.0509(6) Uani 1 1 d . . . . .
H41A H 0.0223 0.7782 0.7905 0.076 Uiso 1 1 calc R U . . .
H41B H -0.0787 0.7085 0.7798 0.076 Uiso 1 1 calc R U . . .
H41C H 0.0142 0.7355 0.7328 0.076 Uiso 1 1 calc R U . . .
C42 C -0.06408(18) 0.64616(11) 0.63820(8) 0.0335(4) Uani 1 1 d . . . . .
H42A H -0.0717 0.6201 0.6735 0.040 Uiso 1 1 calc R U . . .
H42B H -0.1056 0.6960 0.6420 0.040 Uiso 1 1 calc R U . . .
C43 C -0.1589(2) 0.60405(13) 0.59483(9) 0.0465(5) Uani 1 1 d . . . . .
H43A H -0.1346 0.6172 0.5580 0.070 Uiso 1 1 calc R U . . .
H43B H -0.2546 0.6180 0.5985 0.070 Uiso 1 1 calc R U . . .
H43C H -0.1478 0.5503 0.6005 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7665(12) . ?
Al1 O2 1.7795(13) . ?
Al1 C42 1.9967(18) . ?
Al1 C1 2.0627(18) . ?
O1 C12 1.364(2) . ?
O2 C27 1.359(2) . ?
N1 C3 1.330(2) . ?
N1 C1 1.413(2) . ?
N1 C4 1.500(2) . ?
N2 C3 1.326(2) . ?
N2 C2 1.375(2) . ?
N2 C8 1.504(2) . ?
C1 C2 1.368(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.518(3) . ?
C4 C7 1.520(2) . ?
C4 C6 1.523(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.495(3) . ?
C8 C11 1.513(3) . ?
C8 C9 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.422(3) . ?
C12 C17 1.425(2) . ?
C13 C14 1.397(3) . ?
C13 C23 1.545(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 C22 1.515(3) . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.544(2) . ?
C18 C19 1.527(3) . ?
C18 C20 1.534(3) . ?
C18 C21 1.535(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.531(3) . ?
C23 C24 1.532(3) . ?
C23 C26 1.546(3) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.425(3) . ?
C27 C32 1.426(3) . ?
C28 C29 1.397(3) . ?
C28 C38 1.546(3) . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 C37 1.511(3) . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.541(3) . ?
C33 C35 1.525(3) . ?
C33 C36 1.537(3) . ?
C33 C34 1.543(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.533(3) . ?
C38 C41 1.537(3) . ?
C38 C40 1.545(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.543(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O1 Al1 O2 112.87(6) . . ?
O1 Al1 C42 106.78(7) . . ?
O2 Al1 C42 109.58(7) . . ?
O1 Al1 C1 112.19(6) . . ?
O2 Al1 C1 98.75(7) . . ?
C42 Al1 C1 116.68(8) . . ?
C12 O1 Al1 149.59(11) . . ?
C27 O2 Al1 144.37(12) . . ?
C3 N1 C1 110.11(15) . . ?
C3 N1 C4 122.91(15) . . ?
C1 N1 C4 126.87(14) . . ?
C3 N2 C2 107.13(15) . . ?
C3 N2 C8 124.38(16) . . ?
C2 N2 C8 128.37(16) . . ?
C2 C1 N1 102.76(15) . . ?
C2 C1 Al1 120.44(13) . . ?
N1 C1 Al1 136.66(12) . . ?
C1 C2 N2 110.67(16) . . ?
C1 C2 H2 124.7 . . ?
N2 C2 H2 124.7 . . ?
N2 C3 N1 109.33(16) . . ?
N2 C3 H3 125.3 . . ?
N1 C3 H3 125.3 . . ?
N1 C4 C5 107.78(14) . . ?
N1 C4 C7 107.09(14) . . ?
C5 C4 C7 113.70(16) . . ?
N1 C4 C6 110.05(15) . . ?
C5 C4 C6 109.43(16) . . ?
C7 C4 C6 108.73(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 N2 107.66(17) . . ?
C10 C8 C11 111.2(2) . . ?
N2 C8 C11 108.67(17) . . ?
C10 C8 C9 112.7(2) . . ?
N2 C8 C9 107.49(17) . . ?
C11 C8 C9 109.0(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 121.36(16) . . ?
O1 C12 C17 119.82(15) . . ?
C13 C12 C17 118.78(16) . . ?
C14 C13 C12 117.55(18) . . ?
C14 C13 C23 118.62(17) . . ?
C12 C13 C23 123.68(16) . . ?
C15 C14 C13 123.37(19) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 116.96(18) . . ?
C14 C15 C22 121.0(2) . . ?
C16 C15 C22 121.8(2) . . ?
C15 C16 C17 123.19(18) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C12 117.73(16) . . ?
C16 C17 C18 119.37(16) . . ?
C12 C17 C18 122.69(15) . . ?
C19 C18 C20 109.69(16) . . ?
C19 C18 C21 106.58(16) . . ?
C20 C18 C21 106.66(15) . . ?
C19 C18 C17 113.81(15) . . ?
C20 C18 C17 108.04(15) . . ?
C21 C18 C17 111.83(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.71(18) . . ?
C25 C23 C13 112.38(17) . . ?
C24 C23 C13 108.83(16) . . ?
C25 C23 C26 106.27(18) . . ?
C24 C23 C26 105.61(18) . . ?
C13 C23 C26 111.84(17) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 120.98(16) . . ?
O2 C27 C32 120.41(16) . . ?
C28 C27 C32 118.61(16) . . ?
C29 C28 C27 117.90(18) . . ?
C29 C28 C38 118.27(17) . . ?
C27 C28 C38 123.83(17) . . ?
C30 C29 C28 123.60(19) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 116.74(19) . . ?
C29 C30 C37 121.8(2) . . ?
C31 C30 C37 121.5(2) . . ?
C30 C31 C32 123.34(19) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C27 118.01(17) . . ?
C31 C32 C33 118.95(17) . . ?
C27 C32 C33 123.01(17) . . ?
C35 C33 C36 111.09(19) . . ?
C35 C33 C32 110.58(18) . . ?
C36 C33 C32 109.36(18) . . ?
C35 C33 C34 106.48(19) . . ?
C36 C33 C34 106.81(18) . . ?
C32 C33 C34 112.45(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C41 111.59(18) . . ?
C39 C38 C28 110.55(16) . . ?
C41 C38 C28 110.70(16) . . ?
C39 C38 C40 106.48(17) . . ?
C41 C38 C40 106.06(18) . . ?
C28 C38 C40 111.30(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Al1 124.14(14) . . ?
C43 C42 H42A 106.3 . . ?
Al1 C42 H42A 106.3 . . ?
C43 C42 H42B 106.3 . . ?
Al1 C42 H42B 106.3 . . ?
H42A C42 H42B 106.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C12 0.6(2) . . . . ?
C42 Al1 O1 C12 121.1(2) . . . . ?
C1 Al1 O1 C12 -109.9(2) . . . . ?
O1 Al1 O2 C27 -121.11(19) . . . . ?
C42 Al1 O2 C27 120.0(2) . . . . ?
C1 Al1 O2 C27 -2.5(2) . . . . ?
C3 N1 C1 C2 0.33(19) . . . . ?
C4 N1 C1 C2 176.60(16) . . . . ?
C3 N1 C1 Al1 -174.95(15) . . . . ?
C4 N1 C1 Al1 1.3(3) . . . . ?
N1 C1 C2 N2 0.13(19) . . . . ?
Al1 C1 C2 N2 176.37(12) . . . . ?
C3 N2 C2 C1 -0.5(2) . . . . ?
C8 N2 C2 C1 -176.74(17) . . . . ?
C2 N2 C3 N1 0.7(2) . . . . ?
C8 N2 C3 N1 177.13(16) . . . . ?
C1 N1 C3 N2 -0.7(2) . . . . ?
C4 N1 C3 N2 -177.13(15) . . . . ?
C3 N1 C4 C5 -133.28(18) . . . . ?
C1 N1 C4 C5 50.9(2) . . . . ?
C3 N1 C4 C7 104.03(19) . . . . ?
C1 N1 C4 C7 -71.8(2) . . . . ?
C3 N1 C4 C6 -14.0(2) . . . . ?
C1 N1 C4 C6 170.18(17) . . . . ?
C3 N2 C8 C10 -73.1(3) . . . . ?
C2 N2 C8 C10 102.5(3) . . . . ?
C3 N2 C8 C11 166.4(2) . . . . ?
C2 N2 C8 C11 -18.0(3) . . . . ?
C3 N2 C8 C9 48.6(3) . . . . ?
C2 N2 C8 C9 -135.8(2) . . . . ?
Al1 O1 C12 C13 -71.9(3) . . . . ?
Al1 O1 C12 C17 110.6(2) . . . . ?
O1 C12 C13 C14 165.91(16) . . . . ?
C17 C12 C13 C14 -16.5(3) . . . . ?
O1 C12 C13 C23 -18.6(3) . . . . ?
C17 C12 C13 C23 158.98(17) . . . . ?
C12 C13 C14 C15 5.2(3) . . . . ?
C23 C13 C14 C15 -170.55(19) . . . . ?
C13 C14 C15 C16 6.3(3) . . . . ?
C13 C14 C15 C22 -179.1(2) . . . . ?
C14 C15 C16 C17 -6.5(3) . . . . ?
C22 C15 C16 C17 178.9(2) . . . . ?
C15 C16 C17 C12 -4.7(3) . . . . ?
C15 C16 C17 C18 170.29(18) . . . . ?
O1 C12 C17 C16 -166.08(16) . . . . ?
C13 C12 C17 C16 16.3(2) . . . . ?
O1 C12 C17 C18 19.1(2) . . . . ?
C13 C12 C17 C18 -158.48(16) . . . . ?
C16 C17 C18 C19 114.54(19) . . . . ?
C12 C17 C18 C19 -70.8(2) . . . . ?
C16 C17 C18 C20 -123.39(18) . . . . ?
C12 C17 C18 C20 51.3(2) . . . . ?
C16 C17 C18 C21 -6.3(2) . . . . ?
C12 C17 C18 C21 168.39(17) . . . . ?
C14 C13 C23 C25 -106.3(2) . . . . ?
C12 C13 C23 C25 78.3(2) . . . . ?
C14 C13 C23 C24 129.48(19) . . . . ?
C12 C13 C23 C24 -46.0(2) . . . . ?
C14 C13 C23 C26 13.2(3) . . . . ?
C12 C13 C23 C26 -162.27(19) . . . . ?
Al1 O2 C27 C28 -77.0(3) . . . . ?
Al1 O2 C27 C32 102.9(2) . . . . ?
O2 C27 C28 C29 165.37(16) . . . . ?
C32 C27 C28 C29 -14.6(3) . . . . ?
O2 C27 C28 C38 -14.8(3) . . . . ?
C32 C27 C28 C38 165.26(17) . . . . ?
C27 C28 C29 C30 5.4(3) . . . . ?
C38 C28 C29 C30 -174.44(18) . . . . ?
C28 C29 C30 C31 5.1(3) . . . . ?
C28 C29 C30 C37 -177.3(2) . . . . ?
C29 C30 C31 C32 -6.5(3) . . . . ?
C37 C30 C31 C32 175.9(2) . . . . ?
C30 C31 C32 C27 -2.6(3) . . . . ?
C30 C31 C32 C33 178.94(19) . . . . ?
O2 C27 C32 C31 -166.67(16) . . . . ?
C28 C27 C32 C31 13.3(3) . . . . ?
O2 C27 C32 C33 11.7(3) . . . . ?
C28 C27 C32 C33 -168.38(18) . . . . ?
C31 C32 C33 C35 -133.64(19) . . . . ?
C27 C32 C33 C35 48.0(2) . . . . ?
C31 C32 C33 C36 103.7(2) . . . . ?
C27 C32 C33 C36 -74.6(2) . . . . ?
C31 C32 C33 C34 -14.8(3) . . . . ?
C27 C32 C33 C34 166.89(19) . . . . ?
C29 C28 C38 C39 -97.8(2) . . . . ?
C27 C28 C38 C39 82.4(2) . . . . ?
C29 C28 C38 C41 138.00(18) . . . . ?
C27 C28 C38 C41 -41.8(2) . . . . ?
C29 C28 C38 C40 20.3(3) . . . . ?
C27 C28 C38 C40 -159.52(19) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_d8v21072_0m
_database_code_depnum_ccdc_archive 'CCDC 2239993'
loop_
_audit_author_name
_audit_author_address
'Yanping Zhang'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H67 Al N2 O2'
_chemical_formula_weight         646.94

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.3447(8)
_cell_length_b                   17.0418(11)
_cell_length_c                   18.5572(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.455(2)
_cell_angle_gamma                90
_cell_volume                     4025.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8482
_cell_measurement_theta_min      4.752
_cell_measurement_theta_max      54.595

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42253
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7898
_reflns_number_gt                5194
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0430P)²+1.8221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7898
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.013
_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 0.68427(5) 0.77546(4) 0.29817(4) 0.02797(17) Uani 1 1 d . . . . .
O1 O 0.56362(10) 0.73400(8) 0.29676(8) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.79154(11) 0.72375(8) 0.35628(8) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.72224(15) 0.96049(11) 0.31234(11) 0.0396(5) Uani 1 1 d . . . . .
N2 N 0.60218(14) 0.92364(11) 0.36041(11) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.68079(17) 0.89454(13) 0.33521(12) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.6654(2) 1.02594(15) 0.31967(17) 0.0543(7) Uani 1 1 d . . . . .
H2 H 0.6769 1.0780 0.3057 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5917(2) 1.00315(14) 0.34981(16) 0.0500(7) Uani 1 1 d . . . . .
H3 H 0.5412 1.0358 0.3618 0.060 Uiso 1 1 calc R U . . .
C4 C 0.54581(18) 0.88087(13) 0.40601(13) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.5574 0.8233 0.4016 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5916(2) 0.90459(16) 0.48875(14) 0.0503(7) Uani 1 1 d . . . . .
H5A H 0.6673 0.8941 0.5055 0.075 Uiso 1 1 calc R U . . .
H5B H 0.5575 0.8743 0.5197 0.075 Uiso 1 1 calc R U . . .
H5C H 0.5794 0.9607 0.4942 0.075 Uiso 1 1 calc R U . . .
C6 C 0.42846(18) 0.89689(15) 0.37800(15) 0.0452(6) Uani 1 1 d . . . . .
H6A H 0.4153 0.9521 0.3868 0.068 Uiso 1 1 calc R U . . .
H6B H 0.3924 0.8634 0.4053 0.068 Uiso 1 1 calc R U . . .
H6C H 0.4019 0.8855 0.3238 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8202(2) 0.97011(16) 0.28932(17) 0.0513(7) Uani 1 1 d . . . . .
C8 C 0.8918(2) 0.90010(16) 0.31518(18) 0.0584(8) Uani 1 1 d . . . . .
H8A H 0.9096 0.8949 0.3702 0.088 Uiso 1 1 calc R U . . .
H8B H 0.9563 0.9076 0.3010 0.088 Uiso 1 1 calc R U . . .
H8C H 0.8560 0.8524 0.2911 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7898(3) 0.9819(2) 0.20453(19) 0.0841(11) Uani 1 1 d . . . . .
H9A H 0.7491 0.9366 0.1791 0.126 Uiso 1 1 calc R U . . .
H9B H 0.8534 0.9873 0.1889 0.126 Uiso 1 1 calc R U . . .
H9C H 0.7471 1.0296 0.1908 0.126 Uiso 1 1 calc R U . . .
C10 C 0.8779(3) 1.04275(19) 0.3292(2) 0.0883(12) Uani 1 1 d . . . . .
H10A H 0.8376 1.0898 0.3081 0.132 Uiso 1 1 calc R U . . .
H10B H 0.9476 1.0456 0.3218 0.132 Uiso 1 1 calc R U . . .
H10C H 0.8857 1.0395 0.3833 0.132 Uiso 1 1 calc R U . . .
C11 C 0.46225(16) 0.72509(12) 0.29694(11) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.37721(16) 0.75170(12) 0.23520(12) 0.0293(5) Uani 1 1 d . . . . .
C13 C 0.27697(17) 0.75210(14) 0.24361(13) 0.0351(5) Uani 1 1 d . . . . .
H13 H 0.2205 0.7713 0.2030 0.042 Uiso 1 1 calc R U . . .
C14 C 0.25545(17) 0.72609(14) 0.30768(13) 0.0374(6) Uani 1 1 d . . . . .
C15 C 0.33738(17) 0.69218(14) 0.36270(13) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.3229 0.6703 0.4056 0.042 Uiso 1 1 calc R U . . .
C16 C 0.43983(16) 0.68814(12) 0.35921(11) 0.0277(5) Uani 1 1 d . . . . .
C17 C 0.52127(17) 0.63960(13) 0.41921(12) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.4725(2) 0.60092(15) 0.47510(14) 0.0455(6) Uani 1 1 d . . . . .
H18A H 0.4443 0.6415 0.5010 0.068 Uiso 1 1 calc R U . . .
H18B H 0.5264 0.5707 0.5123 0.068 Uiso 1 1 calc R U . . .
H18C H 0.4157 0.5657 0.4478 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5619(2) 0.57383(14) 0.37898(14) 0.0425(6) Uani 1 1 d . . . . .
H19A H 0.5030 0.5408 0.3509 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6129 0.5418 0.4164 0.064 Uiso 1 1 calc R U . . .
H19C H 0.5958 0.5968 0.3438 0.064 Uiso 1 1 calc R U . . .
C20 C 0.61356(18) 0.68850(14) 0.46677(13) 0.0385(6) Uani 1 1 d . . . . .
H20A H 0.6501 0.7126 0.4338 0.058 Uiso 1 1 calc R U . . .
H20B H 0.6624 0.6546 0.5037 0.058 Uiso 1 1 calc R U . . .
H20C H 0.5874 0.7296 0.4934 0.058 Uiso 1 1 calc R U . . .
C21 C 0.14728(19) 0.73360(19) 0.31725(16) 0.0589(8) Uani 1 1 d . . . . .
H21A H 0.1423 0.7833 0.3425 0.088 Uiso 1 1 calc R U . . .
H21B H 0.1352 0.6899 0.3479 0.088 Uiso 1 1 calc R U . . .
H21C H 0.0942 0.7325 0.2676 0.088 Uiso 1 1 calc R U . . .
C22 C 0.39111(17) 0.78104(13) 0.16074(12) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.44879(18) 0.71901(13) 0.12816(12) 0.0365(6) Uani 1 1 d . . . . .
H23A H 0.5128 0.7027 0.1672 0.055 Uiso 1 1 calc R U . . .
H23B H 0.4675 0.7413 0.0852 0.055 Uiso 1 1 calc R U . . .
H23C H 0.4030 0.6734 0.1113 0.055 Uiso 1 1 calc R U . . .
C24 C 0.44662(19) 0.86078(13) 0.17322(13) 0.0376(6) Uani 1 1 d . . . . .
H24A H 0.4014 0.8998 0.1867 0.056 Uiso 1 1 calc R U . . .
H24B H 0.4612 0.8771 0.1267 0.056 Uiso 1 1 calc R U . . .
H24C H 0.5128 0.8565 0.2142 0.056 Uiso 1 1 calc R U . . .
C25 C 0.28561(19) 0.79362(16) 0.09919(13) 0.0465(7) Uani 1 1 d . . . . .
H25A H 0.2447 0.7449 0.0918 0.070 Uiso 1 1 calc R U . . .
H25B H 0.2986 0.8084 0.0517 0.070 Uiso 1 1 calc R U . . .
H25C H 0.2463 0.8355 0.1148 0.070 Uiso 1 1 calc R U . . .
C26 C 0.82749(16) 0.65820(13) 0.39806(12) 0.0285(5) Uani 1 1 d . . . . .
C27 C 0.82366(16) 0.58323(13) 0.36439(12) 0.0296(5) Uani 1 1 d . . . . .
C28 C 0.84024(17) 0.51800(13) 0.41156(13) 0.0348(5) Uani 1 1 d . . . . .
H28 H 0.8337 0.4674 0.3892 0.042 Uiso 1 1 calc R U . . .
C29 C 0.86579(17) 0.52304(13) 0.48952(13) 0.0348(5) Uani 1 1 d . . . . .
C30 C 0.88775(17) 0.59698(14) 0.52054(13) 0.0347(5) Uani 1 1 d . . . . .
H30 H 0.9134 0.6015 0.5740 0.042 Uiso 1 1 calc R U . . .
C31 C 0.87431(16) 0.66507(13) 0.47762(12) 0.0314(5) Uani 1 1 d . . . . .
C32 C 0.92014(18) 0.74325(14) 0.51525(13) 0.0365(6) Uani 1 1 d . . . . .
C33 C 0.9797(2) 0.73254(15) 0.59975(13) 0.0490(7) Uani 1 1 d . . . . .
H33A H 0.9302 0.7168 0.6268 0.073 Uiso 1 1 calc R U . . .
H33B H 1.0132 0.7822 0.6205 0.073 Uiso 1 1 calc R U . . .
H33C H 1.0335 0.6919 0.6056 0.073 Uiso 1 1 calc R U . . .
C34 C 1.00043(18) 0.77182(15) 0.47649(14) 0.0460(6) Uani 1 1 d . . . . .
H34A H 1.0584 0.7341 0.4858 0.069 Uiso 1 1 calc R U . . .
H34B H 1.0279 0.8232 0.4969 0.069 Uiso 1 1 calc R U . . .
H34C H 0.9662 0.7764 0.4220 0.069 Uiso 1 1 calc R U . . .
C35 C 0.83710(19) 0.80643(14) 0.51113(14) 0.0454(6) Uani 1 1 d . . . . .
H35A H 0.7990 0.8173 0.4581 0.068 Uiso 1 1 calc R U . . .
H35B H 0.8715 0.8545 0.5354 0.068 Uiso 1 1 calc R U . . .
H35C H 0.7877 0.7879 0.5373 0.068 Uiso 1 1 calc R U . . .
C36 C 0.8762(2) 0.45080(14) 0.53779(14) 0.0457(6) Uani 1 1 d . . . . .
H36A H 0.8085 0.4392 0.5460 0.068 Uiso 1 1 calc R U . . .
H36B H 0.9293 0.4598 0.5866 0.068 Uiso 1 1 calc R U . . .
H36C H 0.8975 0.4063 0.5123 0.068 Uiso 1 1 calc R U . . .
C37 C 0.80910(17) 0.57104(14) 0.27949(12) 0.0342(5) Uani 1 1 d . . . . .
C38 C 0.88051(19) 0.62779(15) 0.25361(14) 0.0450(6) Uani 1 1 d . . . . .
H38A H 0.8649 0.6818 0.2649 0.068 Uiso 1 1 calc R U . . .
H38B H 0.8682 0.6221 0.1991 0.068 Uiso 1 1 calc R U . . .
H38C H 0.9541 0.6158 0.2803 0.068 Uiso 1 1 calc R U . . .
C39 C 0.69392(18) 0.57943(15) 0.23202(13) 0.0406(6) Uani 1 1 d . . . . .
H39A H 0.6527 0.5366 0.2442 0.061 Uiso 1 1 calc R U . . .
H39B H 0.6888 0.5772 0.1783 0.061 Uiso 1 1 calc R U . . .
H39C H 0.6666 0.6299 0.2432 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8433(2) 0.48793(15) 0.26315(15) 0.0493(7) Uani 1 1 d . . . . .
H40A H 0.9154 0.4781 0.2949 0.074 Uiso 1 1 calc R U . . .
H40B H 0.8401 0.4841 0.2098 0.074 Uiso 1 1 calc R U . . .
H40C H 0.7961 0.4489 0.2744 0.074 Uiso 1 1 calc R U . . .
C41 C 0.69873(18) 0.78353(15) 0.19559(13) 0.0410(6) Uani 1 1 d . . . . .
H41A H 0.6778 0.7338 0.1688 0.061 Uiso 1 1 calc R U . . .
H41B H 0.7720 0.7950 0.1991 0.061 Uiso 1 1 calc R U . . .
H41C H 0.6535 0.8258 0.1679 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.7500(15) . ?
Al1 O1 1.7511(15) . ?
Al1 C41 1.975(2) . ?
Al1 C1 2.148(2) . ?
O1 C11 1.362(2) . ?
O2 C26 1.362(2) . ?
N1 C1 1.375(3) . ?
N1 C2 1.378(3) . ?
N1 C7 1.501(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.370(3) . ?
N2 C4 1.481(3) . ?
C2 C3 1.327(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.519(3) . ?
C4 C5 1.527(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.514(4) . ?
C7 C9 1.516(4) . ?
C7 C10 1.527(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.424(3) . ?
C11 C16 1.424(3) . ?
C12 C13 1.393(3) . ?
C12 C22 1.532(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 C21 1.512(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.543(3) . ?
C17 C20 1.529(3) . ?
C17 C18 1.529(3) . ?
C17 C19 1.533(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(3) . ?
C22 C23 1.534(3) . ?
C22 C25 1.539(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(3) . ?
C26 C31 1.425(3) . ?
C27 C28 1.391(3) . ?
C27 C37 1.543(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 C36 1.504(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.543(3) . ?
C32 C35 1.530(3) . ?
C32 C34 1.538(3) . ?
C32 C33 1.541(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.532(3) . ?
C37 C38 1.533(3) . ?
C37 C40 1.546(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 112.62(7) . . ?
O2 Al1 C41 109.30(9) . . ?
O1 Al1 C41 111.65(9) . . ?
O2 Al1 C1 111.77(8) . . ?
O1 Al1 C1 106.14(8) . . ?
C41 Al1 C1 105.09(10) . . ?
C11 O1 Al1 162.59(14) . . ?
C26 O2 Al1 147.87(13) . . ?
C1 N1 C2 110.3(2) . . ?
C1 N1 C7 130.0(2) . . ?
C2 N1 C7 119.4(2) . . ?
C1 N2 C3 111.5(2) . . ?
C1 N2 C4 126.27(18) . . ?
C3 N2 C4 121.4(2) . . ?
N2 C1 N1 103.34(19) . . ?
N2 C1 Al1 123.10(16) . . ?
N1 C1 Al1 128.64(16) . . ?
C3 C2 N1 107.7(2) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C6 111.34(19) . . ?
N2 C4 C5 109.00(19) . . ?
C6 C4 C5 110.9(2) . . ?
N2 C4 H4 108.5 . . ?
C6 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 110.2(2) . . ?
N1 C7 C9 109.0(2) . . ?
C8 C7 C9 112.4(3) . . ?
N1 C7 C10 107.8(2) . . ?
C8 C7 C10 107.8(2) . . ?
C9 C7 C10 109.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 120.99(18) . . ?
O1 C11 C16 120.12(18) . . ?
C12 C11 C16 118.88(18) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C22 118.67(19) . . ?
C11 C12 C22 123.16(18) . . ?
C14 C13 C12 123.4(2) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 116.7(2) . . ?
C13 C14 C21 121.9(2) . . ?
C15 C14 C21 121.4(2) . . ?
C14 C15 C16 124.0(2) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C11 117.71(19) . . ?
C15 C16 C17 118.87(19) . . ?
C11 C16 C17 123.28(18) . . ?
C20 C17 C18 106.03(19) . . ?
C20 C17 C19 109.76(19) . . ?
C18 C17 C19 107.45(19) . . ?
C20 C17 C16 113.29(18) . . ?
C18 C17 C16 111.71(18) . . ?
C19 C17 C16 108.43(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C12 109.70(18) . . ?
C24 C22 C23 113.19(19) . . ?
C12 C22 C23 109.95(18) . . ?
C24 C22 C25 106.38(19) . . ?
C12 C22 C25 112.55(19) . . ?
C23 C22 C25 105.00(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 121.91(19) . . ?
O2 C26 C31 119.50(19) . . ?
C27 C26 C31 118.54(19) . . ?
C28 C27 C26 117.7(2) . . ?
C28 C27 C37 118.9(2) . . ?
C26 C27 C37 123.3(2) . . ?
C29 C28 C27 123.4(2) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C30 C29 C28 116.5(2) . . ?
C30 C29 C36 121.9(2) . . ?
C28 C29 C36 121.4(2) . . ?
C29 C30 C31 123.3(2) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C26 117.8(2) . . ?
C30 C31 C32 119.78(19) . . ?
C26 C31 C32 122.1(2) . . ?
C35 C32 C34 110.5(2) . . ?
C35 C32 C33 106.18(19) . . ?
C34 C32 C33 107.13(19) . . ?
C35 C32 C31 113.71(18) . . ?
C34 C32 C31 107.39(19) . . ?
C33 C32 C31 111.82(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.8(2) . . ?
C39 C37 C27 111.84(18) . . ?
C38 C37 C27 109.59(18) . . ?
C39 C37 C40 106.09(19) . . ?
C38 C37 C40 105.59(19) . . ?
C27 C37 C40 111.69(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Al1 C41 H41A 109.5 . . ?
Al1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Al1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C11 137.8(4) . . . . ?
C41 Al1 O1 C11 -98.8(4) . . . . ?
C1 Al1 O1 C11 15.2(5) . . . . ?
O1 Al1 O2 C26 10.4(3) . . . . ?
C41 Al1 O2 C26 -114.3(3) . . . . ?
C1 Al1 O2 C26 129.8(3) . . . . ?
C3 N2 C1 N1 3.2(3) . . . . ?
C4 N2 C1 N1 -166.3(2) . . . . ?
C3 N2 C1 Al1 -153.82(18) . . . . ?
C4 N2 C1 Al1 36.7(3) . . . . ?
C2 N1 C1 N2 -3.5(3) . . . . ?
C7 N1 C1 N2 170.3(2) . . . . ?
C2 N1 C1 Al1 151.71(19) . . . . ?
C7 N1 C1 Al1 -34.5(3) . . . . ?
C1 N1 C2 C3 2.7(3) . . . . ?
C7 N1 C2 C3 -171.9(2) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 -1.7(3) . . . . ?
C4 N2 C3 C2 168.4(2) . . . . ?
C1 N2 C4 C6 -137.4(2) . . . . ?
C3 N2 C4 C6 54.0(3) . . . . ?
C1 N2 C4 C5 100.0(2) . . . . ?
C3 N2 C4 C5 -68.6(3) . . . . ?
C1 N1 C7 C8 -16.6(4) . . . . ?
C2 N1 C7 C8 156.7(2) . . . . ?
C1 N1 C7 C9 107.1(3) . . . . ?
C2 N1 C7 C9 -79.6(3) . . . . ?
C1 N1 C7 C10 -134.1(3) . . . . ?
C2 N1 C7 C10 39.2(3) . . . . ?
Al1 O1 C11 C12 67.0(5) . . . . ?
Al1 O1 C11 C16 -113.5(4) . . . . ?
O1 C11 C12 C13 -170.20(19) . . . . ?
C16 C11 C12 C13 10.3(3) . . . . ?
O1 C11 C12 C22 8.8(3) . . . . ?
C16 C11 C12 C22 -170.74(19) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C22 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C15 -5.6(4) . . . . ?
C12 C13 C14 C21 174.9(2) . . . . ?
C13 C14 C15 C16 4.7(4) . . . . ?
C21 C14 C15 C16 -175.8(2) . . . . ?
C14 C15 C16 C11 3.5(3) . . . . ?
C14 C15 C16 C17 -172.3(2) . . . . ?
O1 C11 C16 C15 169.43(19) . . . . ?
C12 C11 C16 C15 -11.1(3) . . . . ?
O1 C11 C16 C17 -14.9(3) . . . . ?
C12 C11 C16 C17 164.6(2) . . . . ?
C15 C16 C17 C20 -118.9(2) . . . . ?
C11 C16 C17 C20 65.5(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C11 C16 C17 C18 -174.8(2) . . . . ?
C15 C16 C17 C19 119.0(2) . . . . ?
C11 C16 C17 C19 -56.6(3) . . . . ?
C13 C12 C22 C24 107.9(2) . . . . ?
C11 C12 C22 C24 -71.0(3) . . . . ?
C13 C12 C22 C23 -127.0(2) . . . . ?
C11 C12 C22 C23 54.1(3) . . . . ?
C13 C12 C22 C25 -10.3(3) . . . . ?
C11 C12 C22 C25 170.7(2) . . . . ?
Al1 O2 C26 C27 66.5(3) . . . . ?
Al1 O2 C26 C31 -116.1(3) . . . . ?
O2 C26 C27 C28 -166.26(19) . . . . ?
C31 C26 C27 C28 16.3(3) . . . . ?
O2 C26 C27 C37 17.7(3) . . . . ?
C31 C26 C27 C37 -159.7(2) . . . . ?
C26 C27 C28 C29 -3.7(3) . . . . ?
C37 C27 C28 C29 172.5(2) . . . . ?
C27 C28 C29 C30 -8.0(3) . . . . ?
C27 C28 C29 C36 176.0(2) . . . . ?
C28 C29 C30 C31 7.2(3) . . . . ?
C36 C29 C30 C31 -176.9(2) . . . . ?
C29 C30 C31 C26 5.2(3) . . . . ?
C29 C30 C31 C32 -168.4(2) . . . . ?
O2 C26 C31 C30 165.41(19) . . . . ?
C27 C26 C31 C30 -17.1(3) . . . . ?
O2 C26 C31 C32 -21.2(3) . . . . ?
C27 C26 C31 C32 156.3(2) . . . . ?
C30 C31 C32 C35 -118.9(2) . . . . ?
C26 C31 C32 C35 67.8(3) . . . . ?
C30 C31 C32 C34 118.6(2) . . . . ?
C26 C31 C32 C34 -54.7(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C26 C31 C32 C33 -172.0(2) . . . . ?
C28 C27 C37 C39 104.2(2) . . . . ?
C26 C27 C37 C39 -79.8(3) . . . . ?
C28 C27 C37 C38 -131.2(2) . . . . ?
C26 C27 C37 C38 44.8(3) . . . . ?
C28 C27 C37 C40 -14.5(3) . . . . ?
C26 C27 C37 C40 161.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O1 1.00 2.49 3.274(3) 134.9 .
C4 H4 O1 1.00 2.49 3.274(3) 134.9 .

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_d8v20537_0m
_database_code_depnum_ccdc_archive 'CCDC 2239991'
loop_
_audit_author_name
_audit_author_address
'Yanping Zhang'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H75 Al N2 O2'
_chemical_formula_weight         703.05

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1211(4)
_cell_length_b                   17.4339(6)
_cell_length_c                   20.9006(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.5230(10)
_cell_angle_gamma                90
_cell_volume                     4412.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      5.038
_cell_measurement_theta_max      54.826

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50083
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8654
_reflns_number_gt                6780
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0399P)²+2.0464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8654
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.68660(4) 0.67784(3) 0.41298(2) 0.02108(12) Uani 1 1 d . . . . .
O1 O 0.56130(8) 0.71964(6) 0.43612(5) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.74465(9) 0.73478(6) 0.35254(5) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.83773(11) 0.66445(8) 0.54589(7) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.97272(11) 0.73862(8) 0.52019(7) 0.0291(3) Uani 1 1 d . . . . .
C1 C 0.81002(13) 0.68925(9) 0.48282(8) 0.0240(3) Uani 1 1 d . . . . .
C2 C 0.89722(13) 0.73508(10) 0.46915(8) 0.0267(4) Uani 1 1 d . . . . .
H2 H 0.9048 0.7611 0.4296 0.032 Uiso 1 1 calc R U . . .
C3 C 0.93389(13) 0.69499(10) 0.56628(9) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.9690 0.6869 0.6072 0.037 Uiso 1 1 calc R U . . .
C4 C 0.77758(14) 0.61096(11) 0.58933(8) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.67164(14) 0.58391(11) 0.55543(9) 0.0346(4) Uani 1 1 d . . . . .
H5A H 0.6274 0.6284 0.5416 0.052 Uiso 1 1 calc R U . . .
H5B H 0.6297 0.5526 0.5848 0.052 Uiso 1 1 calc R U . . .
H5C H 0.6893 0.5532 0.5180 0.052 Uiso 1 1 calc R U . . .
C6 C 0.75139(17) 0.65421(13) 0.65023(9) 0.0444(5) Uani 1 1 d . . . . .
H6A H 0.8201 0.6732 0.6710 0.067 Uiso 1 1 calc R U . . .
H6B H 0.7145 0.6196 0.6794 0.067 Uiso 1 1 calc R U . . .
H6C H 0.7028 0.6976 0.6393 0.067 Uiso 1 1 calc R U . . .
C7 C 0.85299(16) 0.54274(12) 0.60487(11) 0.0474(5) Uani 1 1 d . . . . .
H7A H 0.8740 0.5183 0.5650 0.071 Uiso 1 1 calc R U . . .
H7B H 0.8139 0.5056 0.6308 0.071 Uiso 1 1 calc R U . . .
H7C H 0.9194 0.5605 0.6288 0.071 Uiso 1 1 calc R U . . .
C8 C 1.08065(14) 0.78097(11) 0.52066(10) 0.0374(4) Uani 1 1 d . . . . .
C9 C 1.13792(15) 0.77439(13) 0.58642(10) 0.0468(5) Uani 1 1 d . . . . .
H9A H 1.0899 0.7953 0.6187 0.070 Uiso 1 1 calc R U . . .
H9B H 1.2073 0.8033 0.5872 0.070 Uiso 1 1 calc R U . . .
H9C H 1.1536 0.7203 0.5959 0.070 Uiso 1 1 calc R U . . .
C10 C 1.15090(17) 0.74343(15) 0.47078(11) 0.0562(6) Uani 1 1 d . . . . .
H10A H 1.1595 0.6887 0.4805 0.084 Uiso 1 1 calc R U . . .
H10B H 1.2237 0.7679 0.4715 0.084 Uiso 1 1 calc R U . . .
H10C H 1.1147 0.7495 0.4282 0.084 Uiso 1 1 calc R U . . .
C11 C 1.0558(2) 0.86433(13) 0.50499(15) 0.0691(8) Uani 1 1 d . . . . .
H11A H 1.0209 0.8679 0.4619 0.104 Uiso 1 1 calc R U . . .
H11B H 1.1248 0.8938 0.5067 0.104 Uiso 1 1 calc R U . . .
H11C H 1.0058 0.8851 0.5362 0.104 Uiso 1 1 calc R U . . .
C12 C 0.48105(12) 0.77383(9) 0.42855(8) 0.0231(3) Uani 1 1 d . . . . .
C13 C 0.40628(13) 0.77385(10) 0.37408(8) 0.0273(4) Uani 1 1 d . . . . .
C14 C 0.33966(14) 0.83833(10) 0.36369(9) 0.0325(4) Uani 1 1 d . . . . .
H14 H 0.2931 0.8402 0.3259 0.039 Uiso 1 1 calc R U . . .
C15 C 0.33799(14) 0.89969(10) 0.40559(9) 0.0326(4) Uani 1 1 d . . . . .
C16 C 0.39811(14) 0.89232(10) 0.46273(9) 0.0301(4) Uani 1 1 d . . . . .
H16 H 0.3927 0.9317 0.4938 0.036 Uiso 1 1 calc R U . . .
C17 C 0.46669(13) 0.82966(9) 0.47721(8) 0.0251(4) Uani 1 1 d . . . . .
C18 C 0.51182(14) 0.81936(10) 0.54688(8) 0.0281(4) Uani 1 1 d . . . . .
C19 C 0.47059(17) 0.88212(12) 0.59170(9) 0.0426(5) Uani 1 1 d . . . . .
H19A H 0.4998 0.9320 0.5789 0.064 Uiso 1 1 calc R U . . .
H19B H 0.4960 0.8708 0.6359 0.064 Uiso 1 1 calc R U . . .
H19C H 0.3897 0.8836 0.5889 0.064 Uiso 1 1 calc R U . . .
C20 C 0.46702(15) 0.74287(11) 0.57122(9) 0.0353(4) Uani 1 1 d . . . . .
H20A H 0.3865 0.7459 0.5730 0.053 Uiso 1 1 calc R U . . .
H20B H 0.4992 0.7324 0.6142 0.053 Uiso 1 1 calc R U . . .
H20C H 0.4867 0.7015 0.5421 0.053 Uiso 1 1 calc R U . . .
C21 C 0.63809(14) 0.82132(11) 0.55397(9) 0.0332(4) Uani 1 1 d . . . . .
H21A H 0.6688 0.7795 0.5289 0.050 Uiso 1 1 calc R U . . .
H21B H 0.6612 0.8151 0.5992 0.050 Uiso 1 1 calc R U . . .
H21C H 0.6650 0.8706 0.5383 0.050 Uiso 1 1 calc R U . . .
C22 C 0.26704(19) 0.96930(12) 0.39113(11) 0.0506(6) Uani 1 1 d . . . . .
H22A H 0.2591 0.9991 0.4304 0.076 Uiso 1 1 calc R U . . .
H22B H 0.1940 0.9528 0.3744 0.076 Uiso 1 1 calc R U . . .
H22C H 0.3019 1.0012 0.3591 0.076 Uiso 1 1 calc R U . . .
C23 C 0.39010(14) 0.70462(11) 0.32857(9) 0.0337(4) Uani 1 1 d . . . . .
C24 C 0.37256(15) 0.63215(11) 0.36897(10) 0.0397(5) Uani 1 1 d . . . . .
H24A H 0.4328 0.6275 0.4016 0.060 Uiso 1 1 calc R U . . .
H24B H 0.3717 0.5869 0.3411 0.060 Uiso 1 1 calc R U . . .
H24C H 0.3020 0.6360 0.3899 0.060 Uiso 1 1 calc R U . . .
C25 C 0.48617(16) 0.69624(11) 0.28373(9) 0.0380(4) Uani 1 1 d . . . . .
H25A H 0.4846 0.7389 0.2531 0.057 Uiso 1 1 calc R U . . .
H25B H 0.4790 0.6476 0.2604 0.057 Uiso 1 1 calc R U . . .
H25C H 0.5562 0.6969 0.3090 0.057 Uiso 1 1 calc R U . . .
C26 C 0.28549(17) 0.71246(13) 0.28416(11) 0.0535(6) Uani 1 1 d . . . . .
H26A H 0.2214 0.7222 0.3100 0.080 Uiso 1 1 calc R U . . .
H26B H 0.2738 0.6649 0.2598 0.080 Uiso 1 1 calc R U . . .
H26C H 0.2948 0.7553 0.2545 0.080 Uiso 1 1 calc R U . . .
C27 C 0.82213(13) 0.77274(9) 0.32011(7) 0.0228(3) Uani 1 1 d . . . . .
C28 C 0.82632(14) 0.85452(9) 0.32007(8) 0.0255(4) Uani 1 1 d . . . . .
C29 C 0.91652(14) 0.89026(9) 0.29352(8) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.9213 0.9446 0.2958 0.033 Uiso 1 1 calc R U . . .
C30 C 0.99928(13) 0.85086(9) 0.26409(8) 0.0249(4) Uani 1 1 d . . . . .
C31 C 0.98760(13) 0.77243(9) 0.25905(8) 0.0245(3) Uani 1 1 d . . . . .
H31 H 1.0415 0.7445 0.2370 0.029 Uiso 1 1 calc R U . . .
C32 C 0.90074(13) 0.73189(9) 0.28462(8) 0.0232(3) Uani 1 1 d . . . . .
C33 C 0.89583(14) 0.64477(9) 0.27342(8) 0.0270(4) Uani 1 1 d . . . . .
C34 C 0.77966(15) 0.62117(10) 0.24858(9) 0.0325(4) Uani 1 1 d . . . . .
H34A H 0.7260 0.6344 0.2805 0.049 Uiso 1 1 calc R U . . .
H34B H 0.7778 0.5657 0.2409 0.049 Uiso 1 1 calc R U . . .
H34C H 0.7610 0.6483 0.2085 0.049 Uiso 1 1 calc R U . . .
C35 C 0.93391(14) 0.60438(9) 0.33571(9) 0.0325(4) Uani 1 1 d . . . . .
H35A H 1.0077 0.6228 0.3493 0.049 Uiso 1 1 calc R U . . .
H35B H 0.9364 0.5489 0.3285 0.049 Uiso 1 1 calc R U . . .
H35C H 0.8820 0.6157 0.3691 0.049 Uiso 1 1 calc R U . . .
C36 C 0.97369(17) 0.61867(11) 0.22136(10) 0.0450(5) Uani 1 1 d . . . . .
H36A H 0.9582 0.6483 0.1822 0.068 Uiso 1 1 calc R U . . .
H36B H 0.9620 0.5640 0.2124 0.068 Uiso 1 1 calc R U . . .
H36C H 1.0505 0.6270 0.2363 0.068 Uiso 1 1 calc R U . . .
C37 C 1.09563(14) 0.89134(10) 0.23569(9) 0.0321(4) Uani 1 1 d . . . . .
H37A H 1.1529 0.8538 0.2264 0.048 Uiso 1 1 calc R U . . .
H37B H 1.1258 0.9294 0.2662 0.048 Uiso 1 1 calc R U . . .
H37C H 1.0707 0.9171 0.1960 0.048 Uiso 1 1 calc R U . . .
C38 C 0.73457(15) 0.90567(10) 0.34606(9) 0.0344(4) Uani 1 1 d . . . . .
C39 C 0.7509(2) 0.99105(11) 0.32972(13) 0.0588(7) Uani 1 1 d . . . . .
H39A H 0.8184 1.0100 0.3519 0.088 Uiso 1 1 calc R U . . .
H39B H 0.6875 1.0207 0.3435 0.088 Uiso 1 1 calc R U . . .
H39C H 0.7573 0.9968 0.2834 0.088 Uiso 1 1 calc R U . . .
C40 C 0.62217(15) 0.88288(12) 0.31632(10) 0.0420(5) Uani 1 1 d . . . . .
H40A H 0.6210 0.8922 0.2701 0.063 Uiso 1 1 calc R U . . .
H40B H 0.5644 0.9135 0.3355 0.063 Uiso 1 1 calc R U . . .
H40C H 0.6089 0.8283 0.3243 0.063 Uiso 1 1 calc R U . . .
C41 C 0.73246(19) 0.89875(12) 0.41913(10) 0.0472(5) Uani 1 1 d . . . . .
H41A H 0.7195 0.8452 0.4308 0.071 Uiso 1 1 calc R U . . .
H41B H 0.6731 0.9309 0.4348 0.071 Uiso 1 1 calc R U . . .
H41C H 0.8035 0.9157 0.4384 0.071 Uiso 1 1 calc R U . . .
C42 C 0.64169(14) 0.57051(9) 0.38925(9) 0.0282(4) Uani 1 1 d . . . . .
H42A H 0.5951 0.5539 0.4244 0.034 Uiso 1 1 calc R U . . .
H42B H 0.5905 0.5768 0.3514 0.034 Uiso 1 1 calc R U . . .
C43 C 0.71029(15) 0.49870(9) 0.37380(10) 0.0353(4) Uani 1 1 d . . . . .
H43 H 0.7585 0.5126 0.3379 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7857(2) 0.47096(13) 0.42945(11) 0.0569(6) Uani 1 1 d . . . . .
H44A H 0.7407 0.4513 0.4637 0.085 Uiso 1 1 calc R U . . .
H44B H 0.8311 0.5138 0.4458 0.085 Uiso 1 1 calc R U . . .
H44C H 0.8336 0.4300 0.4146 0.085 Uiso 1 1 calc R U . . .
C45 C 0.6346(2) 0.43365(12) 0.35001(14) 0.0676(8) Uani 1 1 d . . . . .
H45A H 0.6793 0.3888 0.3398 0.101 Uiso 1 1 calc R U . . .
H45B H 0.5921 0.4503 0.3115 0.101 Uiso 1 1 calc R U . . .
H45C H 0.5838 0.4201 0.3834 0.101 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7709(11) . ?
Al1 O2 1.7761(11) . ?
Al1 C42 2.0050(17) . ?
Al1 C1 2.0533(17) . ?
O1 C12 1.3603(18) . ?
O2 C27 1.3548(18) . ?
N1 C3 1.334(2) . ?
N1 C1 1.414(2) . ?
N1 C4 1.511(2) . ?
N2 C3 1.330(2) . ?
N2 C2 1.376(2) . ?
N2 C8 1.502(2) . ?
C1 C2 1.365(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.514(2) . ?
C4 C6 1.525(3) . ?
C4 C7 1.526(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.517(3) . ?
C8 C11 1.517(3) . ?
C8 C10 1.522(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.424(2) . ?
C12 C17 1.424(2) . ?
C13 C14 1.396(2) . ?
C13 C23 1.544(2) . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(3) . ?
C15 C22 1.510(2) . ?
C16 C17 1.398(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.543(2) . ?
C18 C21 1.531(2) . ?
C18 C20 1.535(2) . ?
C18 C19 1.538(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.534(3) . ?
C23 C24 1.540(3) . ?
C23 C26 1.544(3) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.424(2) . ?
C27 C28 1.427(2) . ?
C28 C29 1.394(2) . ?
C28 C38 1.543(2) . ?
C29 C30 1.382(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(2) . ?
C30 C37 1.508(2) . ?
C31 C32 1.394(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.538(2) . ?
C33 C35 1.533(2) . ?
C33 C34 1.535(2) . ?
C33 C36 1.540(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.525(3) . ?
C38 C41 1.533(3) . ?
C38 C39 1.542(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.545(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.526(3) . ?
C43 C45 1.528(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
O1 Al1 O2 109.61(5) . . ?
O1 Al1 C42 102.99(6) . . ?
O2 Al1 C42 117.22(7) . . ?
O1 Al1 C1 111.88(6) . . ?
O2 Al1 C1 98.77(6) . . ?
C42 Al1 C1 116.59(7) . . ?
C12 O1 Al1 150.64(10) . . ?
C27 O2 Al1 159.05(11) . . ?
C3 N1 C1 110.13(14) . . ?
C3 N1 C4 119.49(14) . . ?
C1 N1 C4 130.38(13) . . ?
C3 N2 C2 106.94(14) . . ?
C3 N2 C8 127.77(15) . . ?
C2 N2 C8 125.21(15) . . ?
C2 C1 N1 102.70(14) . . ?
C2 C1 Al1 117.03(12) . . ?
N1 C1 Al1 140.27(11) . . ?
C1 C2 N2 111.01(15) . . ?
C1 C2 H2 124.5 . . ?
N2 C2 H2 124.5 . . ?
N2 C3 N1 109.21(15) . . ?
N2 C3 H3 125.4 . . ?
N1 C3 H3 125.4 . . ?
N1 C4 C5 109.43(13) . . ?
N1 C4 C6 108.67(15) . . ?
C5 C4 C6 109.95(15) . . ?
N1 C4 C7 107.97(14) . . ?
C5 C4 C7 110.15(16) . . ?
C6 C4 C7 110.63(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 109.42(15) . . ?
N2 C8 C11 107.77(16) . . ?
C9 C8 C11 110.28(19) . . ?
N2 C8 C10 107.31(15) . . ?
C9 C8 C10 109.91(17) . . ?
C11 C8 C10 112.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 121.34(14) . . ?
O1 C12 C17 120.06(14) . . ?
C13 C12 C17 118.52(14) . . ?
C14 C13 C12 117.93(15) . . ?
C14 C13 C23 118.48(15) . . ?
C12 C13 C23 123.48(15) . . ?
C15 C14 C13 123.29(17) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C16 C15 C14 117.06(16) . . ?
C16 C15 C22 121.56(17) . . ?
C14 C15 C22 121.25(17) . . ?
C15 C16 C17 123.20(16) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C12 118.03(15) . . ?
C16 C17 C18 118.54(15) . . ?
C12 C17 C18 123.02(14) . . ?
C21 C18 C20 110.72(14) . . ?
C21 C18 C19 105.99(15) . . ?
C20 C18 C19 106.67(14) . . ?
C21 C18 C17 113.58(14) . . ?
C20 C18 C17 107.33(14) . . ?
C19 C18 C17 112.38(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 112.58(15) . . ?
C25 C23 C13 111.82(15) . . ?
C24 C23 C13 108.70(15) . . ?
C25 C23 C26 105.46(16) . . ?
C24 C23 C26 105.82(16) . . ?
C13 C23 C26 112.32(15) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C32 120.71(14) . . ?
O2 C27 C28 120.93(14) . . ?
C32 C27 C28 118.35(14) . . ?
C29 C28 C27 118.38(15) . . ?
C29 C28 C38 118.15(14) . . ?
C27 C28 C38 123.44(14) . . ?
C30 C29 C28 123.51(15) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C31 C30 C29 116.93(15) . . ?
C31 C30 C37 120.85(15) . . ?
C29 C30 C37 122.16(15) . . ?
C30 C31 C32 123.40(15) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C27 118.69(14) . . ?
C31 C32 C33 117.86(14) . . ?
C27 C32 C33 123.44(14) . . ?
C35 C33 C34 113.67(14) . . ?
C35 C33 C32 108.43(14) . . ?
C34 C33 C32 110.18(13) . . ?
C35 C33 C36 107.05(15) . . ?
C34 C33 C36 105.27(15) . . ?
C32 C33 C36 112.24(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C41 109.37(16) . . ?
C40 C38 C39 106.41(17) . . ?
C41 C38 C39 107.72(17) . . ?
C40 C38 C28 110.54(15) . . ?
C41 C38 C28 110.43(15) . . ?
C39 C38 C28 112.23(15) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Al1 131.70(12) . . ?
C43 C42 H42A 104.3 . . ?
Al1 C42 H42A 104.3 . . ?
C43 C42 H42B 104.3 . . ?
Al1 C42 H42B 104.3 . . ?
H42A C42 H42B 105.6 . . ?
C44 C43 C45 110.10(18) . . ?
C44 C43 C42 114.03(16) . . ?
C45 C43 C42 110.38(15) . . ?
C44 C43 H43 107.3 . . ?
C45 C43 H43 107.3 . . ?
C42 C43 H43 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C12 5.5(2) . . . . ?
C42 Al1 O1 C12 -119.9(2) . . . . ?
C1 Al1 O1 C12 114.1(2) . . . . ?
O1 Al1 O2 C27 136.4(3) . . . . ?
C42 Al1 O2 C27 -106.7(3) . . . . ?
C1 Al1 O2 C27 19.3(3) . . . . ?
C3 N1 C1 C2 0.45(18) . . . . ?
C4 N1 C1 C2 -178.62(16) . . . . ?
C3 N1 C1 Al1 -178.72(15) . . . . ?
C4 N1 C1 Al1 2.2(3) . . . . ?
N1 C1 C2 N2 -0.36(18) . . . . ?
Al1 C1 C2 N2 179.05(11) . . . . ?
C3 N2 C2 C1 0.14(19) . . . . ?
C8 N2 C2 C1 177.18(15) . . . . ?
C2 N2 C3 N1 0.15(19) . . . . ?
C8 N2 C3 N1 -176.78(16) . . . . ?
C1 N1 C3 N2 -0.39(19) . . . . ?
C4 N1 C3 N2 178.79(14) . . . . ?
C3 N1 C4 C5 -179.79(15) . . . . ?
C1 N1 C4 C5 -0.8(2) . . . . ?
C3 N1 C4 C6 60.1(2) . . . . ?
C1 N1 C4 C6 -120.86(18) . . . . ?
C3 N1 C4 C7 -59.9(2) . . . . ?
C1 N1 C4 C7 119.11(19) . . . . ?
C3 N2 C8 C9 -6.3(3) . . . . ?
C2 N2 C8 C9 177.34(16) . . . . ?
C3 N2 C8 C11 -126.2(2) . . . . ?
C2 N2 C8 C11 57.4(2) . . . . ?
C3 N2 C8 C10 113.0(2) . . . . ?
C2 N2 C8 C10 -63.4(2) . . . . ?
Al1 O1 C12 C13 69.3(3) . . . . ?
Al1 O1 C12 C17 -114.1(2) . . . . ?
O1 C12 C13 C14 -168.66(15) . . . . ?
C17 C12 C13 C14 14.6(2) . . . . ?
O1 C12 C13 C23 15.2(2) . . . . ?
C17 C12 C13 C23 -161.47(15) . . . . ?
C12 C13 C14 C15 -4.1(3) . . . . ?
C23 C13 C14 C15 172.20(17) . . . . ?
C13 C14 C15 C16 -6.1(3) . . . . ?
C13 C14 C15 C22 178.04(18) . . . . ?
C14 C15 C16 C17 5.7(3) . . . . ?
C22 C15 C16 C17 -178.43(18) . . . . ?
C15 C16 C17 C12 4.8(3) . . . . ?
C15 C16 C17 C18 -168.14(16) . . . . ?
O1 C12 C17 C16 168.27(14) . . . . ?
C13 C12 C17 C16 -15.0(2) . . . . ?
O1 C12 C17 C18 -19.1(2) . . . . ?
C13 C12 C17 C18 157.61(15) . . . . ?
C16 C17 C18 C21 -119.36(17) . . . . ?
C12 C17 C18 C21 68.1(2) . . . . ?
C16 C17 C18 C20 117.92(16) . . . . ?
C12 C17 C18 C20 -54.6(2) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C12 C17 C18 C19 -171.60(15) . . . . ?
C14 C13 C23 C25 108.14(18) . . . . ?
C12 C13 C23 C25 -75.8(2) . . . . ?
C14 C13 C23 C24 -126.96(17) . . . . ?
C12 C13 C23 C24 49.1(2) . . . . ?
C14 C13 C23 C26 -10.2(2) . . . . ?
C12 C13 C23 C26 165.86(17) . . . . ?
Al1 O2 C27 C32 72.8(3) . . . . ?
Al1 O2 C27 C28 -107.9(3) . . . . ?
O2 C27 C28 C29 171.22(14) . . . . ?
C32 C27 C28 C29 -9.4(2) . . . . ?
O2 C27 C28 C38 -10.7(2) . . . . ?
C32 C27 C28 C38 168.68(15) . . . . ?
C27 C28 C29 C30 3.6(3) . . . . ?
C38 C28 C29 C30 -174.59(16) . . . . ?
C28 C29 C30 C31 2.7(2) . . . . ?
C28 C29 C30 C37 179.84(16) . . . . ?
C29 C30 C31 C32 -3.2(2) . . . . ?
C37 C30 C31 C32 179.62(16) . . . . ?
C30 C31 C32 C27 -2.7(2) . . . . ?
C30 C31 C32 C33 177.95(15) . . . . ?
O2 C27 C32 C31 -171.65(14) . . . . ?
C28 C27 C32 C31 9.0(2) . . . . ?
O2 C27 C32 C33 7.7(2) . . . . ?
C28 C27 C32 C33 -171.65(15) . . . . ?
C31 C32 C33 C35 104.25(17) . . . . ?
C27 C32 C33 C35 -75.11(19) . . . . ?
C31 C32 C33 C34 -130.77(16) . . . . ?
C27 C32 C33 C34 49.9(2) . . . . ?
C31 C32 C33 C36 -13.8(2) . . . . ?
C27 C32 C33 C36 166.84(16) . . . . ?
C29 C28 C38 C40 126.46(17) . . . . ?
C27 C28 C38 C40 -51.7(2) . . . . ?
C29 C28 C38 C41 -112.37(18) . . . . ?
C27 C28 C38 C41 69.5(2) . . . . ?
C29 C28 C38 C39 7.8(2) . . . . ?
C27 C28 C38 C39 -170.28(18) . . . . ?
Al1 C42 C43 C44 62.9(2) . . . . ?
Al1 C42 C43 C45 -172.55(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O2 0.95 2.51 2.994(2) 111.7 .
C2 H2 O2 0.95 2.51 2.994(2) 111.7 .
C2 H2 O2 0.95 2.51 2.994(2) 111.7 .
C2 H2 O2 0.95 2.51 2.994(2) 111.7 .
C2 H2 O2 0.95 2.51 2.994(2) 111.7 .
C2 H2 O2 0.95 2.51 2.994(2) 111.7 .

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4



